1refund: UserID = kowalski
2refund: SLURM Job ID = 3943823
3refund: Number of nodes          = 32
4refund: Number of cores per node = 16
5refund: Number of cores          = 512
6refund: Amount of time requested = 2:00
7refund: Directory = /dtemp/emsls50086/NWCHEM_GITHUB
8
9Processor list
10
11g[997,1009,1104,1114,1118,1121,1127-1128,1149,1157,1168,1171,1175,1194,1205,1223,1255,1290,1323,1333,1346-1347,1351,1356,1363,1370,1373,1380,1382-1383,1387,1392]
12
13 argument  1 = /dtemp/emsls50086/NWCHEM_GITHUB/c20_ring.nw
14All connections between all procs tested: SUCCESS
15
16
17
18============================== echo of input deck ==============================
19title "c20_ring_ccpvdz_50_16_16"
20echo
21start c20_ring_ccpvdz_50_16_16
22
23permanent_dir /dtemp/emsls50086
24
25memory stack 1600 mb heap 100 mb global 2400 mb noverify
26
27geometry  units bohr print xyz
28symmetry c1
29C  7.73374100        0.00000000        0.00000000
30C -7.73374100        0.00000000        0.00000000
31C  6.25583800        4.54721400        0.00000000
32C -6.25583800       -4.54721400        0.00000000
33C  2.39156700        7.36013600        0.00000000
34C -2.39156700       -7.36013600        0.00000000
35C -2.38784900        7.35905500        0.00000000
36C  2.38784900       -7.35905500        0.00000000
37C -6.25441600        4.54691000        0.00000000
38C  6.25441600       -4.54691000        0.00000000
39C  7.38216200        2.30534500        0.00000000
40C -7.38216200       -2.30534500        0.00000000
41C  4.61929400        6.20889700        0.00000000
42C -4.61929400       -6.20889700        0.00000000
43C  0.09013800        7.73924500        0.00000000
44C -0.09013800       -7.73924500        0.00000000
45C -4.47097500        6.31149500        0.00000000
46C  4.47097500       -6.31149500        0.00000000
47C -7.32798600        2.47646000        0.00000000
48C  7.32798600       -2.47646000        0.00000000
49end
50
51basis spherical
52   * library cc-pvdz
53end
54
55scf
56thresh 1.0e-10
57tol2e 1.0e-10
58rhf
59singlet
60maxiter 200
61end
62
63tce
64   ccsd
65   maxiter 200
66   thresh 1.e-6
67   2eorb
68   2emet 13
69   tilesize 1
70end
71
72set tce:print_integrals T
73set tce:qorb 50
74set tce:qela 16
75set tce:qelb 16
76
77task tce energy
78================================================================================
79
80
81
82
83
84
85              Northwest Computational Chemistry Package (NWChem) 6.8
86              ------------------------------------------------------
87
88
89                    Environmental Molecular Sciences Laboratory
90                       Pacific Northwest National Laboratory
91                                Richland, WA 99352
92
93                              Copyright (c) 1994-2018
94                       Pacific Northwest National Laboratory
95                            Battelle Memorial Institute
96
97             NWChem is an open-source computational chemistry package
98                        distributed under the terms of the
99                      Educational Community License (ECL) 2.0
100             A copy of the license is included with this distribution
101                              in the LICENSE.TXT file
102
103                                  ACKNOWLEDGMENT
104                                  --------------
105
106            This software and its documentation were developed at the
107            EMSL at Pacific Northwest National Laboratory, a multiprogram
108            national laboratory, operated for the U.S. Department of Energy
109            by Battelle under Contract Number DE-AC05-76RL01830. Support
110            for this work was provided by the Department of Energy Office
111            of Biological and Environmental Research, Office of Basic
112            Energy Sciences, and the Office of Advanced Scientific Computing.
113
114
115           Job information
116           ---------------
117
118    hostname        = g997
119    program         = /dtemp/emsls50086/NWCHEM_GITHUB/nwchem/bin/LINUX64/nwchem
120    date            = Thu Feb  7 11:09:21 2019
121
122    compiled        = Wed_Feb_06_18:08:59_2019
123    source          = /dtemp/emsls50086/NWCHEM_GITHUB/nwchem
124    nwchem branch   = Development
125    nwchem revision = nwchem_on_git-749-g5cb292f
126    ga revision     = 5.7.0
127    use scalapack   = T
128    input           = /dtemp/emsls50086/NWCHEM_GITHUB/c20_ring.nw
129    prefix          = c20_ring_ccpvdz_50_16_16.
130    data base       = /dtemp/emsls50086/c20_ring_ccpvdz_50_16_16.db
131    status          = startup
132    nproc           =      512
133    time left       =     -1s
134
135
136
137           Memory information
138           ------------------
139
140    heap     =   13107194 doubles =    100.0 Mbytes
141    stack    =  209715199 doubles =   1600.0 Mbytes
142    global   =  314572800 doubles =   2400.0 Mbytes (distinct from heap & stack)
143    total    =  537395193 doubles =   4100.0 Mbytes
144    verify   = no
145    hardfail = no
146
147
148           Directory information
149           ---------------------
150
151  0 permanent = /dtemp/emsls50086
152  0 scratch   = .
153
154
155
156
157                                NWChem Input Module
158                                -------------------
159
160
161                             c20_ring_ccpvdz_50_16_16
162                             ------------------------
163 Turning off AUTOSYM since
164 SYMMETRY directive was detected!
165
166
167          ------
168          auto-z
169          ------
170  no constraints, skipping   0.000000000000000E+000
171  no constraints, skipping   0.000000000000000E+000
172
173
174                             Geometry "geometry" -> ""
175                             -------------------------
176
177 Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
178
179  No.       Tag          Charge          X              Y              Z
180 ---- ---------------- ---------- -------------- -------------- --------------
181    1 C                    6.0000     7.73374100     0.00000000     0.00000000
182    2 C                    6.0000    -7.73374100     0.00000000     0.00000000
183    3 C                    6.0000     6.25583800     4.54721400     0.00000000
184    4 C                    6.0000    -6.25583800    -4.54721400     0.00000000
185    5 C                    6.0000     2.39156700     7.36013600     0.00000000
186    6 C                    6.0000    -2.39156700    -7.36013600     0.00000000
187    7 C                    6.0000    -2.38784900     7.35905500     0.00000000
188    8 C                    6.0000     2.38784900    -7.35905500     0.00000000
189    9 C                    6.0000    -6.25441600     4.54691000     0.00000000
190   10 C                    6.0000     6.25441600    -4.54691000     0.00000000
191   11 C                    6.0000     7.38216200     2.30534500     0.00000000
192   12 C                    6.0000    -7.38216200    -2.30534500     0.00000000
193   13 C                    6.0000     4.61929400     6.20889700     0.00000000
194   14 C                    6.0000    -4.61929400    -6.20889700     0.00000000
195   15 C                    6.0000     0.09013800     7.73924500     0.00000000
196   16 C                    6.0000    -0.09013800    -7.73924500     0.00000000
197   17 C                    6.0000    -4.47097500     6.31149500     0.00000000
198   18 C                    6.0000     4.47097500    -6.31149500     0.00000000
199   19 C                    6.0000    -7.32798600     2.47646000     0.00000000
200   20 C                    6.0000     7.32798600    -2.47646000     0.00000000
201
202      Atomic Mass
203      -----------
204
205      C                 12.000000
206
207
208 Effective nuclear repulsion energy (a.u.)     925.0648956963
209
210            Nuclear Dipole moment (a.u.)
211            ----------------------------
212        X                 Y               Z
213 ---------------- ---------------- ----------------
214     0.0000000000     0.0000000000     0.0000000000
215
216
217
218                                Z-matrix (autoz)
219                                --------
220
221 Units are Angstrom for bonds and degrees for angles
222
223      Type          Name      I     J     K     L     M      Value
224      ----------- --------  ----- ----- ----- ----- ----- ----------
225    1 Stretch                  1    11                       1.23404
226    2 Stretch                  1    20                       1.32796
227    3 Stretch                  2    12                       1.23404
228    4 Stretch                  2    19                       1.32796
229    5 Stretch                  3    11                       1.32765
230    6 Stretch                  3    13                       1.23418
231    7 Stretch                  4    12                       1.32765
232    8 Stretch                  4    14                       1.23418
233    9 Stretch                  5    13                       1.32697
234   10 Stretch                  5    15                       1.23428
235   11 Stretch                  6    14                       1.32697
236   12 Stretch                  6    16                       1.23428
237   13 Stretch                  7    15                       1.32664
238   14 Stretch                  7    17                       1.23388
239   15 Stretch                  8    16                       1.32664
240   16 Stretch                  8    18                       1.23388
241   17 Stretch                  9    17                       1.32764
242   18 Stretch                  9    19                       1.23417
243   19 Stretch                 10    18                       1.32764
244   20 Stretch                 10    20                       1.23417
245   21 Bend                     1    11     3               161.99600
246   22 Bend                     1    20    10               161.89729
247   23 Bend                     2    12     4               161.99600
248   24 Bend                     2    19     9               161.89729
249   25 Bend                     3    13     5               161.89220
250   26 Bend                     4    14     6               161.89220
251   27 Bend                     5    15     7               161.92311
252   28 Bend                     6    16     8               161.92311
253   29 Bend                     7    17     9               162.00135
254   30 Bend                     8    18    10               162.00135
255   31 Bend                    11     1    20               162.02392
256   32 Bend                    11     3    13               162.11184
257   33 Bend                    12     2    19               162.02392
258   34 Bend                    12     4    14               162.11184
259   35 Bend                    13     5    15               162.02529
260   36 Bend                    14     6    16               162.02529
261   37 Bend                    15     7    17               162.02584
262   38 Bend                    16     8    18               162.02584
263   39 Bend                    17     9    19               162.10315
264   40 Bend                    18    10    20               162.10315
265   41 Torsion                  1    11     3    13           0.00000
266   42 Torsion                  1    20    10    18           0.00000
267   43 Torsion                  2    12     4    14           0.00000
268   44 Torsion                  2    19     9    17           0.00000
269   45 Torsion                  3    11     1    20           0.00000
270   46 Torsion                  3    13     5    15           0.00000
271   47 Torsion                  4    12     2    19           0.00000
272   48 Torsion                  4    14     6    16           0.00000
273   49 Torsion                  5    13     3    11           0.00000
274   50 Torsion                  5    15     7    17           0.00000
275   51 Torsion                  6    14     4    12           0.00000
276   52 Torsion                  6    16     8    18           0.00000
277   53 Torsion                  7    15     5    13           0.00000
278   54 Torsion                  7    17     9    19           0.00000
279   55 Torsion                  8    16     6    14           0.00000
280   56 Torsion                  8    18    10    20           0.00000
281   57 Torsion                  9    17     7    15           0.00000
282   58 Torsion                  9    19     2    12           0.00000
283   59 Torsion                 10    18     8    16           0.00000
284   60 Torsion                 10    20     1    11           0.00000
285
286
287            XYZ format geometry
288            -------------------
289    20
290 geometry
291 C                     4.09251979     0.00000000     0.00000000
292 C                    -4.09251979     0.00000000     0.00000000
293 C                     3.31044714     2.40628220     0.00000000
294 C                    -3.31044714    -2.40628220     0.00000000
295 C                     1.26556285     3.89481652     0.00000000
296 C                    -1.26556285    -3.89481652     0.00000000
297 C                    -1.26359536     3.89424448     0.00000000
298 C                     1.26359536    -3.89424448     0.00000000
299 C                    -3.30969465     2.40612133     0.00000000
300 C                     3.30969465    -2.40612133     0.00000000
301 C                     3.90647218     1.21993613     0.00000000
302 C                    -3.90647218    -1.21993613     0.00000000
303 C                     2.44442529     3.28560703     0.00000000
304 C                    -2.44442529    -3.28560703     0.00000000
305 C                     0.04769898     4.09543238     0.00000000
306 C                    -0.04769898    -4.09543238     0.00000000
307 C                    -2.36593825     3.33989956     0.00000000
308 C                     2.36593825    -3.33989956     0.00000000
309 C                    -3.87780347     1.31048629     0.00000000
310 C                     3.87780347    -1.31048629     0.00000000
311
312 ==============================================================================
313                                internuclear distances
314 ------------------------------------------------------------------------------
315       center one      |      center two      | atomic units |       a.u.
316 ------------------------------------------------------------------------------
317   11 C                |   1 C                |     2.33200  |     2.33200
318   11 C                |   3 C                |     2.50890  |     2.50890
319   12 C                |   2 C                |     2.33200  |     2.33200
320   12 C                |   4 C                |     2.50890  |     2.50890
321   13 C                |   3 C                |     2.33227  |     2.33227
322   13 C                |   5 C                |     2.50761  |     2.50761
323   14 C                |   4 C                |     2.33227  |     2.33227
324   14 C                |   6 C                |     2.50761  |     2.50761
325   15 C                |   5 C                |     2.33244  |     2.33244
326   15 C                |   7 C                |     2.50698  |     2.50698
327   16 C                |   6 C                |     2.33244  |     2.33244
328   16 C                |   8 C                |     2.50698  |     2.50698
329   17 C                |   7 C                |     2.33169  |     2.33169
330   17 C                |   9 C                |     2.50887  |     2.50887
331   18 C                |   8 C                |     2.33169  |     2.33169
332   18 C                |  10 C                |     2.50887  |     2.50887
333   19 C                |   2 C                |     2.50948  |     2.50948
334   19 C                |   9 C                |     2.33223  |     2.33223
335   20 C                |   1 C                |     2.50948  |     2.50948
336   20 C                |  10 C                |     2.33223  |     2.33223
337 ------------------------------------------------------------------------------
338                         number of included internuclear distances:         20
339 ==============================================================================
340
341
342
343 ==============================================================================
344                                 internuclear angles
345 ------------------------------------------------------------------------------
346        center 1       |       center 2       |       center 3       |  degrees
347 ------------------------------------------------------------------------------
348   11 C                |   1 C                |  20 C                |   162.02
349   12 C                |   2 C                |  19 C                |   162.02
350   11 C                |   3 C                |  13 C                |   162.11
351   12 C                |   4 C                |  14 C                |   162.11
352   13 C                |   5 C                |  15 C                |   162.03
353   14 C                |   6 C                |  16 C                |   162.03
354   15 C                |   7 C                |  17 C                |   162.03
355   16 C                |   8 C                |  18 C                |   162.03
356   17 C                |   9 C                |  19 C                |   162.10
357   18 C                |  10 C                |  20 C                |   162.10
358    1 C                |  11 C                |   3 C                |   162.00
359    2 C                |  12 C                |   4 C                |   162.00
360    3 C                |  13 C                |   5 C                |   161.89
361    4 C                |  14 C                |   6 C                |   161.89
362    5 C                |  15 C                |   7 C                |   161.92
363    6 C                |  16 C                |   8 C                |   161.92
364    7 C                |  17 C                |   9 C                |   162.00
365    8 C                |  18 C                |  10 C                |   162.00
366    2 C                |  19 C                |   9 C                |   161.90
367    1 C                |  20 C                |  10 C                |   161.90
368 ------------------------------------------------------------------------------
369                            number of included internuclear angles:         20
370 ==============================================================================
371
372
373
374  library name resolved from: environment
375  library file name is: <
376 /home/scicons/cascade/apps/nwchem-6.8.1_rhel7/src/basis/libraries/>
377
378
379
380 Summary of "ao basis" -> "" (spherical)
381 ------------------------------------------------------------------------------
382       Tag                 Description            Shells   Functions and Types
383 ---------------- ------------------------------  ------  ---------------------
384 *                          cc-pvdz                   on all atoms
385
386
387                      Basis "ao basis" -> "ao basis" (spherical)
388                      -----
389  C (Carbon)
390  ----------
391            Exponent  Coefficients
392       -------------- ---------------------------------------------------------
393  1 S  6.66500000E+03  0.000692
394  1 S  1.00000000E+03  0.005329
395  1 S  2.28000000E+02  0.027077
396  1 S  6.47100000E+01  0.101718
397  1 S  2.10600000E+01  0.274740
398  1 S  7.49500000E+00  0.448564
399  1 S  2.79700000E+00  0.285074
400  1 S  5.21500000E-01  0.015204
401
402  2 S  6.66500000E+03 -0.000146
403  2 S  1.00000000E+03 -0.001154
404  2 S  2.28000000E+02 -0.005725
405  2 S  6.47100000E+01 -0.023312
406  2 S  2.10600000E+01 -0.063955
407  2 S  7.49500000E+00 -0.149981
408  2 S  2.79700000E+00 -0.127262
409  2 S  5.21500000E-01  0.544529
410
411  3 S  1.59600000E-01  1.000000
412
413  4 P  9.43900000E+00  0.038109
414  4 P  2.00200000E+00  0.209480
415  4 P  5.45600000E-01  0.508557
416
417  5 P  1.51700000E-01  1.000000
418
419  6 D  5.50000000E-01  1.000000
420
421
422
423 Summary of "ao basis" -> "ao basis" (spherical)
424 ------------------------------------------------------------------------------
425       Tag                 Description            Shells   Functions and Types
426 ---------------- ------------------------------  ------  ---------------------
427 C                          cc-pvdz                  6       14   3s2p1d
428
429
430                                 NWChem SCF Module
431                                 -----------------
432
433
434                             c20_ring_ccpvdz_50_16_16
435
436
437
438  ao basis        = "ao basis"
439  functions       =   280
440  atoms           =    20
441  closed shells   =    60
442  open shells     =     0
443  charge          =   0.00
444  wavefunction    = RHF
445  input vectors   = atomic
446  output vectors  = /dtemp/emsls50086/c20_ring_ccpvdz_50_16_16.movecs
447  use symmetry    = F
448  symmetry adapt  = F
449
450
451 Summary of "ao basis" -> "ao basis" (spherical)
452 ------------------------------------------------------------------------------
453       Tag                 Description            Shells   Functions and Types
454 ---------------- ------------------------------  ------  ---------------------
455 C                          cc-pvdz                  6       14   3s2p1d
456
457
458
459 Forming initial guess at      36.6s
460
461
462 !! The overlap matrix has   1 vectors deemed linearly dependent with
463    eigenvalues:
464 2.13D-06
465
466
467      Superposition of Atomic Density Guess
468      -------------------------------------
469
470 Sum of atomic energies:        -753.32292216
471
472      Non-variational initial energy
473      ------------------------------
474
475 Total energy =    -765.640709
476 1-e energy   =   -2846.824921
477 2-e energy   =    1156.119316
478 HOMO         =      -0.191289
479 LUMO         =      -0.138304
480
481
482 Starting SCF solution at      37.5s
483
484
485
486 ----------------------------------------------
487         Quadratically convergent ROHF
488
489 Convergence threshold     :          1.000E-10
490 Maximum no. of iterations :          200
491 Final Fock-matrix accuracy:          1.000E-10
492 ----------------------------------------------
493
494
495              iter       energy          gnorm     gmax       time
496             ----- ------------------- --------- --------- --------
497                 1     -756.4714303351  1.36D+00  3.25D-01      5.5
498                 2     -756.6789522453  3.02D-01  4.85D-02      6.1
499                 3     -756.6912237213  2.27D-02  5.01D-03      6.7
500                 4     -756.6912926816  3.21D-04  7.66D-05      7.7
501                 5     -756.6912929371  1.45D-06  4.25D-07     10.7
502                 6     -756.6912929371  1.08D-10  1.34D-11     14.6
503                 7     -756.6912929371  9.26D-12  2.69D-12     14.9
504
505
506       Final RHF  results
507       ------------------
508
509         Total SCF energy =   -756.691292937075
510      One-electron energy =  -2853.389517629309
511      Two-electron energy =   1171.633328995963
512 Nuclear repulsion energy =    925.064895696271
513
514        Time for solution =      9.7s
515
516
517             Final eigenvalues
518             -----------------
519
520              1
521    1  -11.3127
522    2  -11.3126
523    3  -11.3125
524    4  -11.3123
525    5  -11.3123
526    6  -11.3119
527    7  -11.3119
528    8  -11.3115
529    9  -11.3114
530   10  -11.3112
531   11  -11.3097
532   12  -11.3094
533   13  -11.3094
534   14  -11.3090
535   15  -11.3089
536   16  -11.3085
537   17  -11.3085
538   18  -11.3083
539   19  -11.3082
540   20  -11.3081
541   21   -1.1646
542   22   -1.1572
543   23   -1.1571
544   24   -1.1343
545   25   -1.1343
546   26   -1.0977
547   27   -1.0976
548   28   -1.0503
549   29   -1.0501
550   30   -1.0084
551   31   -0.9721
552   32   -0.9266
553   33   -0.9264
554   34   -0.8685
555   35   -0.8684
556   36   -0.8174
557   37   -0.8173
558   38   -0.7816
559   39   -0.7814
560   40   -0.7684
561   41   -0.5729
562   42   -0.5722
563   43   -0.5595
564   44   -0.5594
565   45   -0.5593
566   46   -0.5592
567   47   -0.5197
568   48   -0.5196
569   49   -0.5189
570   50   -0.5188
571   51   -0.4526
572   52   -0.4526
573   53   -0.4503
574   54   -0.4503
575   55   -0.3600
576   56   -0.3598
577   57   -0.3563
578   58   -0.3561
579   59   -0.2899
580   60   -0.2860
581   61   -0.0372
582   62   -0.0335
583   63    0.0458
584   64    0.0459
585   65    0.0478
586   66    0.0480
587   67    0.1614
588   68    0.1615
589   69    0.1855
590   70    0.1856
591
592                       ROHF Final Molecular Orbital Analysis
593                       -------------------------------------
594
595 Vector   21  Occ=2.000000D+00  E=-1.164617D+00
596              MO Center= -2.3D-12, -9.0D-12,  3.8D-16, r^2= 1.7D+01
597   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
598  ----- ------------  ---------------      ----- ------------  ---------------
599    58      0.109464   5 C  s                72      0.109464   6 C  s
600    86      0.109527   7 C  s               100      0.109527   8 C  s
601   170      0.109173  13 C  s               184      0.109173  14 C  s
602   198      0.109546  15 C  s               212      0.109546  16 C  s
603   226      0.109130  17 C  s               240      0.109130  18 C  s
604
605 Vector   22  Occ=2.000000D+00  E=-1.157231D+00
606              MO Center= -2.7D-12,  5.4D-12,  2.5D-16, r^2= 1.7D+01
607   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
608  ----- ------------  ---------------      ----- ------------  ---------------
609     8      0.511372   1 C  py               22      0.511372   2 C  py
610   260      0.464311  19 C  py              274      0.464311  20 C  py
611   148      0.461324  11 C  py              162      0.461324  12 C  py
612   120      0.345840   9 C  py              134      0.345840  10 C  py
613    36      0.326189   3 C  py               50      0.326189   4 C  py
614
615 Vector   23  Occ=2.000000D+00  E=-1.157068D+00
616              MO Center=  4.6D-12,  7.7D-13,  5.7D-16, r^2= 1.7D+01
617   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
618  ----- ------------  ---------------      ----- ------------  ---------------
619   203      0.511766  15 C  px              217      0.511766  16 C  px
620    63      0.469349   5 C  px               77      0.469349   6 C  px
621    91      0.457094   7 C  px              105      0.457094   8 C  px
622   175      0.338430  13 C  px              189      0.338430  14 C  px
623   231      0.332675  17 C  px              245      0.332675  18 C  px
624
625 Vector   24  Occ=2.000000D+00  E=-1.134313D+00
626              MO Center= -4.6D-12,  2.7D-12,  3.3D-16, r^2= 1.7D+01
627   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
628  ----- ------------  ---------------      ----- ------------  ---------------
629    87      0.273933   7 C  s               101      0.273933   8 C  s
630   199      0.274631  15 C  s               213      0.274631  16 C  s
631     3     -0.243487   1 C  s                17     -0.243487   2 C  s
632   143     -0.243194  11 C  s               157     -0.243194  12 C  s
633   120     -0.212293   9 C  py              134      0.212293  10 C  py
634
635 Vector   25  Occ=2.000000D+00  E=-1.134255D+00
636              MO Center=  4.6D-12, -1.8D-12,  3.0D-16, r^2= 1.7D+01
637   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
638  ----- ------------  ---------------      ----- ------------  ---------------
639   115      0.272128   9 C  s               129      0.272128  10 C  s
640   171     -0.272233  13 C  s               185     -0.272233  14 C  s
641     8      0.250265   1 C  py               22     -0.250265   2 C  py
642   227      0.251084  17 C  s               241      0.251084  18 C  s
643    59     -0.248471   5 C  s                73     -0.248471   6 C  s
644
645 Vector   26  Occ=2.000000D+00  E=-1.097720D+00
646              MO Center=  2.8D-12, -7.8D-13,  3.1D-16, r^2= 1.7D+01
647   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
648  ----- ------------  ---------------      ----- ------------  ---------------
649   171     -0.252630  13 C  s               185      0.252630  14 C  s
650    87      0.248353   7 C  s               101     -0.248353   8 C  s
651     3      0.243139   1 C  s                17     -0.243139   2 C  s
652   255     -0.238161  19 C  s               269      0.238161  20 C  s
653   227      0.169794  17 C  s               241     -0.169794  18 C  s
654
655 Vector   27  Occ=2.000000D+00  E=-1.097636D+00
656              MO Center= -2.7D-12,  1.2D-12,  3.8D-16, r^2= 1.7D+01
657   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
658  ----- ------------  ---------------      ----- ------------  ---------------
659   115      0.258730   9 C  s               129     -0.258730  10 C  s
660   143      0.258244  11 C  s               157     -0.258244  12 C  s
661   199     -0.221931  15 C  s               213      0.221931  16 C  s
662    59     -0.213570   5 C  s                73      0.213570   6 C  s
663    31      0.203732   3 C  s                45     -0.203732   4 C  s
664
665 Vector   28  Occ=2.000000D+00  E=-1.050277D+00
666              MO Center=  6.6D-13,  4.6D-13,  4.3D-16, r^2= 1.7D+01
667   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
668  ----- ------------  ---------------      ----- ------------  ---------------
669   143      0.207967  11 C  s               157      0.207967  12 C  s
670    87      0.206727   7 C  s               101      0.206727   8 C  s
671   115     -0.203634   9 C  s               129     -0.203634  10 C  s
672   171     -0.202797  13 C  s               185     -0.202797  14 C  s
673
674 Vector   29  Occ=2.000000D+00  E=-1.050098D+00
675              MO Center= -6.0D-13, -4.4D-13, -1.8D-16, r^2= 1.7D+01
676   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
677  ----- ------------  ---------------      ----- ------------  ---------------
678    31      0.215636   3 C  s                45      0.215636   4 C  s
679   227      0.215907  17 C  s               241      0.215907  18 C  s
680   199     -0.179063  15 C  s               213     -0.179063  16 C  s
681     3     -0.177902   1 C  s                17     -0.177902   2 C  s
682    59     -0.170762   5 C  s                73     -0.170762   6 C  s
683
684 Vector   30  Occ=2.000000D+00  E=-1.008368D+00
685              MO Center=  3.5D-14,  9.3D-13,  2.2D-16, r^2= 1.7D+01
686   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
687  ----- ------------  ---------------      ----- ------------  ---------------
688     3      0.111022   1 C  s                17     -0.111022   2 C  s
689    31     -0.111181   3 C  s                45      0.111181   4 C  s
690   171     -0.111570  13 C  s               185      0.111570  14 C  s
691   227     -0.111470  17 C  s               241      0.111470  18 C  s
692    59      0.110906   5 C  s                73     -0.110906   6 C  s
693
694 Vector   31  Occ=2.000000D+00  E=-9.721086D-01
695              MO Center= -7.5D-14, -8.4D-13, -6.4D-16, r^2= 1.7D+01
696   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
697  ----- ------------  ---------------      ----- ------------  ---------------
698     3      0.135156   1 C  s                17     -0.135156   2 C  s
699    31     -0.135726   3 C  s                45      0.135726   4 C  s
700   227      0.135573  17 C  s               241     -0.135573  18 C  s
701    59      0.134769   5 C  s                73     -0.134769   6 C  s
702    87     -0.134838   7 C  s               101      0.134838   8 C  s
703
704 Vector   32  Occ=2.000000D+00  E=-9.266426D-01
705              MO Center= -3.6D-13,  1.1D-13, -5.5D-16, r^2= 1.7D+01
706   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
707  ----- ------------  ---------------      ----- ------------  ---------------
708    59     -0.147065   5 C  s                73     -0.147065   6 C  s
709   199      0.145636  15 C  s               213      0.145636  16 C  s
710    88      0.140357   7 C  px              102     -0.140357   8 C  px
711   227     -0.139684  17 C  s               241     -0.139684  18 C  s
712    31      0.137319   3 C  s                45      0.137319   4 C  s
713
714 Vector   33  Occ=2.000000D+00  E=-9.264120D-01
715              MO Center=  4.1D-13, -8.5D-15, -8.0D-16, r^2= 1.7D+01
716   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
717  ----- ------------  ---------------      ----- ------------  ---------------
718   143      0.150066  11 C  s               157      0.150066  12 C  s
719
720 Vector   34  Occ=2.000000D+00  E=-8.684590D-01
721              MO Center= -2.2D-12,  1.5D-12, -4.5D-16, r^2= 1.7D+01
722   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
723  ----- ------------  ---------------      ----- ------------  ---------------
724    88      0.171790   7 C  px              102      0.171790   8 C  px
725   257      0.165149  19 C  py              271      0.165149  20 C  py
726
727 Vector   35  Occ=2.000000D+00  E=-8.684356D-01
728              MO Center=  2.1D-12, -1.8D-12, -4.6D-16, r^2= 1.7D+01
729   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
730  ----- ------------  ---------------      ----- ------------  ---------------
731   145     -0.171929  11 C  py              159     -0.171929  12 C  py
732    60      0.163006   5 C  px               74      0.163006   6 C  px
733
734 Vector   36  Occ=2.000000D+00  E=-8.173902D-01
735              MO Center=  1.6D-13, -2.3D-13, -3.0D-16, r^2= 1.7D+01
736   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
737  ----- ------------  ---------------      ----- ------------  ---------------
738   145     -0.195645  11 C  py              159      0.195645  12 C  py
739    88      0.194499   7 C  px              102     -0.194499   8 C  px
740   200     -0.153190  15 C  px              214      0.153190  16 C  px
741
742 Vector   37  Occ=2.000000D+00  E=-8.173073D-01
743              MO Center= -3.0D-13, -4.4D-13, -3.5D-16, r^2= 1.7D+01
744   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
745  ----- ------------  ---------------      ----- ------------  ---------------
746    60      0.193288   5 C  px               74     -0.193288   6 C  px
747   257      0.190956  19 C  py              271     -0.190956  20 C  py
748   117     -0.150251   9 C  py              131      0.150251  10 C  py
749   172     -0.150949  13 C  px              186      0.150949  14 C  px
750
751 Vector   38  Occ=2.000000D+00  E=-7.815817D-01
752              MO Center=  2.0D-12, -3.5D-12, -1.5D-16, r^2= 1.7D+01
753   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
754  ----- ------------  ---------------      ----- ------------  ---------------
755   200     -0.223974  15 C  px              214     -0.223974  16 C  px
756    60      0.204015   5 C  px               74      0.204015   6 C  px
757    88      0.201315   7 C  px              102      0.201315   8 C  px
758
759 Vector   39  Occ=2.000000D+00  E=-7.814194D-01
760              MO Center= -2.7D-12, -2.5D-13, -2.8D-16, r^2= 1.7D+01
761   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
762  ----- ------------  ---------------      ----- ------------  ---------------
763     5      0.224329   1 C  py               19      0.224329   2 C  py
764   257     -0.203534  19 C  py              271     -0.203534  20 C  py
765   145     -0.201866  11 C  py              159     -0.201866  12 C  py
766
767 Vector   40  Occ=2.000000D+00  E=-7.684128D-01
768              MO Center=  1.1D-12,  5.8D-12, -1.9D-16, r^2= 1.7D+01
769   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
770  ----- ------------  ---------------      ----- ------------  ---------------
771     5      0.163211   1 C  py               19     -0.163211   2 C  py
772   200      0.162267  15 C  px              214     -0.162267  16 C  px
773   145     -0.155889  11 C  py              159      0.155889  12 C  py
774    60     -0.154764   5 C  px               74      0.154764   6 C  px
775    88     -0.154083   7 C  px              102      0.154083   8 C  px
776
777 Vector   41  Occ=2.000000D+00  E=-5.728600D-01
778              MO Center= -2.1D-12, -5.4D-12,  2.3D-15, r^2= 1.8D+01
779   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
780  ----- ------------  ---------------      ----- ------------  ---------------
781   201      0.129981  15 C  py              215     -0.129981  16 C  py
782     4      0.129269   1 C  px               18     -0.129269   2 C  px
783    61      0.123607   5 C  py               75     -0.123607   6 C  py
784    89      0.123335   7 C  py              103     -0.123335   8 C  py
785   144      0.123694  11 C  px              158     -0.123694  12 C  px
786
787 Vector   42  Occ=2.000000D+00  E=-5.722300D-01
788              MO Center= -1.9D-12, -5.1D-12, -2.6D-15, r^2= 1.7D+01
789   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
790  ----- ------------  ---------------      ----- ------------  ---------------
791     6      0.130249   1 C  pz               20      0.130249   2 C  pz
792    34      0.130480   3 C  pz               48      0.130480   4 C  pz
793    62      0.130811   5 C  pz               76      0.130811   6 C  pz
794    90      0.130872   7 C  pz              104      0.130872   8 C  pz
795   118      0.130406   9 C  pz              132      0.130406  10 C  pz
796
797 Vector   43  Occ=2.000000D+00  E=-5.595088D-01
798              MO Center= -1.3D-12,  3.7D-12,  7.1D-15, r^2= 1.8D+01
799   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
800  ----- ------------  ---------------      ----- ------------  ---------------
801   201      0.183535  15 C  py              215      0.183535  16 C  py
802    61      0.168366   5 C  py               75      0.168366   6 C  py
803    89      0.162655   7 C  py              103      0.162655   8 C  py
804
805 Vector   44  Occ=2.000000D+00  E=-5.593661D-01
806              MO Center=  2.8D-12,  6.7D-14,  7.1D-15, r^2= 1.8D+01
807   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
808  ----- ------------  ---------------      ----- ------------  ---------------
809     4      0.182989   1 C  px               18      0.182989   2 C  px
810   144      0.167272  11 C  px              158      0.167272  12 C  px
811   256      0.164267  19 C  px              270      0.164267  20 C  px
812
813 Vector   45  Occ=2.000000D+00  E=-5.592935D-01
814              MO Center= -1.3D-12,  3.4D-12, -6.9D-15, r^2= 1.8D+01
815   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
816  ----- ------------  ---------------      ----- ------------  ---------------
817   202      0.184116  15 C  pz              216     -0.184116  16 C  pz
818    62      0.177845   5 C  pz               76     -0.177845   6 C  pz
819    90      0.172341   7 C  pz              104     -0.172341   8 C  pz
820   230      0.151196  17 C  pz              244     -0.151196  18 C  pz
821
822 Vector   46  Occ=2.000000D+00  E=-5.591529D-01
823              MO Center=  2.6D-12,  2.2D-13, -1.1D-14, r^2= 1.8D+01
824   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
825  ----- ------------  ---------------      ----- ------------  ---------------
826     6      0.183955   1 C  pz               20     -0.183955   2 C  pz
827   146      0.176235  11 C  pz              160     -0.176235  12 C  pz
828   258     -0.173710  19 C  pz              272      0.173710  20 C  pz
829   118     -0.154233   9 C  pz              132      0.154233  10 C  pz
830
831 Vector   47  Occ=2.000000D+00  E=-5.197038D-01
832              MO Center= -1.2D-12,  6.6D-13, -7.9D-15, r^2= 1.8D+01
833   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
834  ----- ------------  ---------------      ----- ------------  ---------------
835   146     -0.183969  11 C  pz              160     -0.183969  12 C  pz
836    90      0.181554   7 C  pz              104      0.181554   8 C  pz
837     6     -0.164396   1 C  pz               20     -0.164396   2 C  pz
838
839 Vector   48  Occ=2.000000D+00  E=-5.196456D-01
840              MO Center=  1.6D-12,  1.2D-14, -4.4D-16, r^2= 1.8D+01
841   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
842  ----- ------------  ---------------      ----- ------------  ---------------
843   118      0.181956   9 C  pz              132      0.181956  10 C  pz
844   174     -0.174915  13 C  pz              188     -0.174915  14 C  pz
845   258      0.174706  19 C  pz              272      0.174706  20 C  pz
846    62     -0.163590   5 C  pz               76     -0.163590   6 C  pz
847
848 Vector   49  Occ=2.000000D+00  E=-5.188560D-01
849              MO Center= -1.4D-12,  7.8D-13,  5.3D-15, r^2= 1.8D+01
850   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
851  ----- ------------  ---------------      ----- ------------  ---------------
852   144      0.174141  11 C  px              158     -0.174141  12 C  px
853     4      0.172738   1 C  px               18     -0.172738   2 C  px
854    89     -0.168769   7 C  py              103      0.168769   8 C  py
855   201     -0.160489  15 C  py              215      0.160489  16 C  py
856
857 Vector   50  Occ=2.000000D+00  E=-5.187998D-01
858              MO Center=  1.7D-12, -1.1D-13,  8.3D-16, r^2= 1.8D+01
859   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
860  ----- ------------  ---------------      ----- ------------  ---------------
861   256      0.159466  19 C  px              270     -0.159466  20 C  px
862
863 Vector   51  Occ=2.000000D+00  E=-4.526278D-01
864              MO Center=  8.5D-13, -6.3D-14, -1.4D-15, r^2= 1.8D+01
865   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
866  ----- ------------  ---------------      ----- ------------  ---------------
867    90      0.185099   7 C  pz              104     -0.185099   8 C  pz
868   174     -0.184993  13 C  pz              188      0.184993  14 C  pz
869     6      0.152820   1 C  pz               20     -0.152820   2 C  pz
870
871 Vector   52  Occ=2.000000D+00  E=-4.525684D-01
872              MO Center= -7.7D-13,  3.3D-13, -9.9D-16, r^2= 1.8D+01
873   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
874  ----- ------------  ---------------      ----- ------------  ---------------
875   118     -0.177811   9 C  pz              132      0.177811  10 C  pz
876   146     -0.175776  11 C  pz              160      0.175776  12 C  pz
877   202      0.175939  15 C  pz              216     -0.175939  16 C  pz
878    62      0.174358   5 C  pz               76     -0.174358   6 C  pz
879
880 Vector   53  Occ=2.000000D+00  E=-4.503305D-01
881              MO Center=  7.8D-13, -1.5D-13,  3.0D-16, r^2= 1.8D+01
882   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
883  ----- ------------  ---------------      ----- ------------  ---------------
884    89      0.178222   7 C  py              103      0.178222   8 C  py
885     4      0.153654   1 C  px               18      0.153654   2 C  px
886   173     -0.152143  13 C  py              187     -0.152143  14 C  py
887
888 Vector   54  Occ=2.000000D+00  E=-4.502514D-01
889              MO Center= -7.6D-13,  4.3D-13, -1.6D-16, r^2= 1.8D+01
890   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
891  ----- ------------  ---------------      ----- ------------  ---------------
892   201      0.177425  15 C  py              215      0.177425  16 C  py
893   144     -0.168135  11 C  px              158     -0.168135  12 C  px
894    61      0.164690   5 C  py               75      0.164690   6 C  py
895
896 Vector   55  Occ=2.000000D+00  E=-3.600021D-01
897              MO Center=  5.7D-14,  1.7D-13,  1.9D-16, r^2= 1.8D+01
898   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
899  ----- ------------  ---------------      ----- ------------  ---------------
900   118      0.189079   9 C  pz              132      0.189079  10 C  pz
901   146     -0.188632  11 C  pz              160     -0.188632  12 C  pz
902    90     -0.156010   7 C  pz              104     -0.156010   8 C  pz
903   174      0.154014  13 C  pz              188      0.154014  14 C  pz
904   258      0.151201  19 C  pz              272      0.151201  20 C  pz
905
906 Vector   56  Occ=2.000000D+00  E=-3.597705D-01
907              MO Center=  2.1D-14, -9.5D-14, -2.0D-14, r^2= 1.8D+01
908   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
909  ----- ------------  ---------------      ----- ------------  ---------------
910    34      0.181506   3 C  pz               48      0.181506   4 C  pz
911   230      0.180182  17 C  pz              244      0.180182  18 C  pz
912    62     -0.178128   5 C  pz               76     -0.178128   6 C  pz
913   202     -0.178617  15 C  pz              216     -0.178617  16 C  pz
914
915 Vector   57  Occ=2.000000D+00  E=-3.563364D-01
916              MO Center=  1.7D-13,  3.5D-13, -1.6D-15, r^2= 1.9D+01
917   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
918  ----- ------------  ---------------      ----- ------------  ---------------
919   144      0.179145  11 C  px              158     -0.179145  12 C  px
920     4      0.150359   1 C  px               18     -0.150359   2 C  px
921    89      0.150638   7 C  py              103     -0.150638   8 C  py
922
923 Vector   58  Occ=2.000000D+00  E=-3.560913D-01
924              MO Center= -3.0D-14, -3.9D-13,  2.0D-14, r^2= 1.9D+01
925   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
926  ----- ------------  ---------------      ----- ------------  ---------------
927   201      0.180946  15 C  py              215     -0.180946  16 C  py
928    61      0.166505   5 C  py               75     -0.166505   6 C  py
929    32     -0.152257   3 C  px               46      0.152257   4 C  px
930
931 Vector   59  Occ=2.000000D+00  E=-2.898869D-01
932              MO Center=  1.2D-13,  6.0D-13, -1.1D-15, r^2= 1.8D+01
933   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
934  ----- ------------  ---------------      ----- ------------  ---------------
935     6      0.138071   1 C  pz               20     -0.138071   2 C  pz
936    34     -0.138213   3 C  pz               48      0.138213   4 C  pz
937    62      0.138178   5 C  pz               76     -0.138178   6 C  pz
938    90     -0.137956   7 C  pz              104      0.137956   8 C  pz
939   118      0.137982   9 C  pz              132     -0.137982  10 C  pz
940
941 Vector   60  Occ=2.000000D+00  E=-2.860093D-01
942              MO Center=  2.2D-13,  7.7D-13, -6.5D-17, r^2= 1.9D+01
943   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
944  ----- ------------  ---------------      ----- ------------  ---------------
945   201      0.139283  15 C  py              215      0.139283  16 C  py
946     4      0.138146   1 C  px               18      0.138146   2 C  px
947    89     -0.135567   7 C  py              103     -0.135567   8 C  py
948   256     -0.136141  19 C  px              270     -0.136141  20 C  px
949   144      0.128448  11 C  px              158      0.128448  12 C  px
950
951 Vector   61  Occ=0.000000D+00  E=-3.716645D-02
952              MO Center= -1.9D-13, -6.3D-13,  1.0D-15, r^2= 1.8D+01
953   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
954  ----- ------------  ---------------      ----- ------------  ---------------
955     9      0.139210   1 C  pz               23     -0.139210   2 C  pz
956    37     -0.139304   3 C  pz               51      0.139304   4 C  pz
957    65      0.139243   5 C  pz               79     -0.139243   6 C  pz
958   205     -0.139760  15 C  pz              219      0.139760  16 C  pz
959   233      0.139825  17 C  pz              247     -0.139825  18 C  pz
960
961 Vector   62  Occ=0.000000D+00  E=-3.345009D-02
962              MO Center= -2.6D-13, -6.1D-13,  2.8D-16, r^2= 1.9D+01
963   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
964  ----- ------------  ---------------      ----- ------------  ---------------
965    35      0.169026   3 C  px               49      0.169026   4 C  px
966   176     -0.167915  13 C  py              190     -0.167915  14 C  py
967    92      0.163651   7 C  py              106      0.163651   8 C  py
968   259     -0.163960  19 C  px              273     -0.163960  20 C  px
969   120     -0.159351   9 C  py              134     -0.159351  10 C  py
970
971 Vector   63  Occ=0.000000D+00  E= 4.576127D-02
972              MO Center= -5.9D-14,  2.3D-13, -1.3D-14, r^2= 2.0D+01
973   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
974  ----- ------------  ---------------      ----- ------------  ---------------
975    35      0.268604   3 C  px               49     -0.268604   4 C  px
976   231      0.237785  17 C  px              245     -0.237785  18 C  px
977   204      0.233055  15 C  py              218     -0.233055  16 C  py
978    59      0.210395   5 C  s                73      0.210395   6 C  s
979   199     -0.210784  15 C  s               213     -0.210784  16 C  s
980
981 Vector   64  Occ=0.000000D+00  E= 4.593122D-02
982              MO Center=  6.0D-14, -2.1D-13, -5.5D-16, r^2= 2.0D+01
983   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
984  ----- ------------  ---------------      ----- ------------  ---------------
985   120     -0.256943   9 C  py              134      0.256943  10 C  py
986    92      0.235195   7 C  py              106     -0.235195   8 C  py
987   176      0.227499  13 C  py              190     -0.227499  14 C  py
988   259     -0.219717  19 C  px              273      0.219717  20 C  px
989     3     -0.213117   1 C  s                17     -0.213117   2 C  s
990
991 Vector   65  Occ=0.000000D+00  E= 4.776703D-02
992              MO Center= -3.6D-14,  2.9D-13,  1.4D-14, r^2= 1.8D+01
993   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
994  ----- ------------  ---------------      ----- ------------  ---------------
995    37      0.244125   3 C  pz               51      0.244125   4 C  pz
996   233     -0.243206  17 C  pz              247     -0.243206  18 C  pz
997   205      0.229379  15 C  pz              219      0.229379  16 C  pz
998    65     -0.226644   5 C  pz               79     -0.226644   6 C  pz
999    34      0.184826   3 C  pz               48      0.184826   4 C  pz
1000
1001 Vector   66  Occ=0.000000D+00  E= 4.798043D-02
1002              MO Center=  6.5D-14, -1.8D-13,  1.8D-15, r^2= 1.8D+01
1003   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1004  ----- ------------  ---------------      ----- ------------  ---------------
1005   121      0.247630   9 C  pz              135      0.247630  10 C  pz
1006   149      0.248587  11 C  pz              163      0.248587  12 C  pz
1007    93     -0.216800   7 C  pz              107     -0.216800   8 C  pz
1008   177     -0.214174  13 C  pz              191     -0.214174  14 C  pz
1009   261     -0.188076  19 C  pz              275     -0.188076  20 C  pz
1010
1011 Vector   67  Occ=0.000000D+00  E= 1.613909D-01
1012              MO Center= -3.6D-13, -7.5D-14,  1.4D-15, r^2= 2.1D+01
1013   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1014  ----- ------------  ---------------      ----- ------------  ---------------
1015    92      0.380999   7 C  py              106      0.380999   8 C  py
1016   176      0.377700  13 C  py              190      0.377700  14 C  py
1017   259     -0.314935  19 C  px              273     -0.314935  20 C  px
1018    35     -0.308008   3 C  px               49     -0.308008   4 C  px
1019     7      0.293880   1 C  px               21      0.293880   2 C  px
1020
1021 Vector   68  Occ=0.000000D+00  E= 1.615500D-01
1022              MO Center=  1.5D-13, -2.2D-13,  1.1D-15, r^2= 2.1D+01
1023   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1024  ----- ------------  ---------------      ----- ------------  ---------------
1025   204      0.323371  15 C  py              218      0.323371  16 C  py
1026   120      0.321637   9 C  py              134      0.321637  10 C  py
1027   147     -0.275245  11 C  px              161     -0.275245  12 C  px
1028    64     -0.258461   5 C  py               78     -0.258461   6 C  py
1029    63     -0.250535   5 C  px               77     -0.250535   6 C  px
1030
1031 Vector   69  Occ=0.000000D+00  E= 1.855436D-01
1032              MO Center=  1.4D-13,  1.2D-13,  3.5D-16, r^2= 1.9D+01
1033   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1034  ----- ------------  ---------------      ----- ------------  ---------------
1035   121     -0.351205   9 C  pz              135      0.351205  10 C  pz
1036   149      0.339275  11 C  pz              163     -0.339275  12 C  pz
1037   205     -0.339562  15 C  pz              219      0.339562  16 C  pz
1038    65      0.320885   5 C  pz               79     -0.320885   6 C  pz
1039    37     -0.246998   3 C  pz               51      0.246998   4 C  pz
1040
1041 Vector   70  Occ=0.000000D+00  E= 1.855816D-01
1042              MO Center= -1.9D-13, -1.2D-13, -5.5D-16, r^2= 1.9D+01
1043   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1044  ----- ------------  ---------------      ----- ------------  ---------------
1045   177      0.357051  13 C  pz              191     -0.357051  14 C  pz
1046    93      0.353393   7 C  pz              107     -0.353393   8 C  pz
1047     9      0.314486   1 C  pz               23     -0.314486   2 C  pz
1048   233     -0.289080  17 C  pz              247      0.289080  18 C  pz
1049   261      0.288359  19 C  pz              275     -0.288359  20 C  pz
1050
1051 Vector   71  Occ=0.000000D+00  E= 2.391388D-01
1052              MO Center= -5.1D-13, -3.4D-12,  2.2D-15, r^2= 2.2D+01
1053   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1054  ----- ------------  ---------------      ----- ------------  ---------------
1055    64      0.400767   5 C  py               78     -0.400767   6 C  py
1056   204     -0.365329  15 C  py              218      0.365329  16 C  py
1057   259     -0.364426  19 C  px              273      0.364426  20 C  px
1058     7     -0.348756   1 C  px               21      0.348756   2 C  px
1059   119      0.260345   9 C  px              133     -0.260345  10 C  px
1060
1061 Vector   72  Occ=0.000000D+00  E= 2.395511D-01
1062              MO Center= -5.5D-14,  1.7D-12,  3.5D-15, r^2= 2.2D+01
1063   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1064  ----- ------------  ---------------      ----- ------------  ---------------
1065    92      0.349377   7 C  py              106     -0.349377   8 C  py
1066   147      0.351012  11 C  px              161     -0.351012  12 C  px
1067   232     -0.350886  17 C  py              246      0.350886  18 C  py
1068    35     -0.299048   3 C  px               49      0.299048   4 C  px
1069    36     -0.265179   3 C  py               50      0.265179   4 C  py
1070
1071 Vector   73  Occ=0.000000D+00  E= 2.596410D-01
1072              MO Center= -2.9D-10, -1.0D-10,  6.9D-16, r^2= 2.2D+01
1073   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1074  ----- ------------  ---------------      ----- ------------  ---------------
1075   115      0.326358   9 C  s               129      0.326358  10 C  s
1076     3      0.324154   1 C  s                17      0.324154   2 C  s
1077   143     -0.325608  11 C  s               157     -0.325608  12 C  s
1078   199     -0.325206  15 C  s               213     -0.325206  16 C  s
1079   255     -0.324937  19 C  s               269     -0.324937  20 C  s
1080
1081 Vector   74  Occ=0.000000D+00  E= 2.599316D-01
1082              MO Center=  3.3D-10,  6.0D-11,  7.5D-16, r^2= 2.2D+01
1083   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1084  ----- ------------  ---------------      ----- ------------  ---------------
1085     8      4.564526   1 C  py               22      4.564526   2 C  py
1086   148      4.514594  11 C  py              162      4.514594  12 C  py
1087    36      3.946547   3 C  py               50      3.946547   4 C  py
1088   260      3.700608  19 C  py              274      3.700608  20 C  py
1089   175     -3.389065  13 C  px              189     -3.389065  14 C  px
1090
1091 Vector   75  Occ=0.000000D+00  E= 2.601025D-01
1092              MO Center=  4.1D-12,  4.3D-11,  1.5D-15, r^2= 2.2D+01
1093   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1094  ----- ------------  ---------------      ----- ------------  ---------------
1095    91      5.279012   7 C  px              105      5.279012   8 C  px
1096   203      5.170729  15 C  px              217      5.170729  16 C  px
1097    63      4.122101   5 C  px               77      4.122101   6 C  px
1098   231      4.024716  17 C  px              245      4.024716  18 C  px
1099   120      3.362450   9 C  py              134      3.362450  10 C  py
1100
1101 Vector   76  Occ=0.000000D+00  E= 2.629338D-01
1102              MO Center=  6.2D-11,  1.9D-11,  6.4D-15, r^2= 2.0D+01
1103   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1104  ----- ------------  ---------------      ----- ------------  ---------------
1105    91     18.255751   7 C  px              105     18.255751   8 C  px
1106   231     16.596507  17 C  px              245     16.596507  18 C  px
1107   203     16.072472  15 C  px              217     16.072472  16 C  px
1108   260     15.850666  19 C  py              274     15.850666  20 C  py
1109   120     15.757122   9 C  py              134     15.757122  10 C  py
1110
1111 Vector   77  Occ=0.000000D+00  E= 2.629695D-01
1112              MO Center=  1.5D-10,  2.3D-10,  1.5D-15, r^2= 2.0D+01
1113   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1114  ----- ------------  ---------------      ----- ------------  ---------------
1115   148     18.397557  11 C  py              162     18.397557  12 C  py
1116    36     16.513846   3 C  py               50     16.513846   4 C  py
1117     8     16.330576   1 C  py               22     16.330576   2 C  py
1118    63    -15.860165   5 C  px               77    -15.860165   6 C  px
1119   175    -15.630329  13 C  px              189    -15.630329  14 C  px
1120
1121 Vector   78  Occ=0.000000D+00  E= 2.965108D-01
1122              MO Center= -2.3D-10, -1.3D-10,  9.8D-15, r^2= 2.1D+01
1123   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1124  ----- ------------  ---------------      ----- ------------  ---------------
1125    91      9.592467   7 C  px              105     -9.592467   8 C  px
1126   148      9.516102  11 C  py              162     -9.516102  12 C  py
1127   231      9.118362  17 C  px              245     -9.118362  18 C  px
1128    36      9.030298   3 C  py               50     -9.030298   4 C  py
1129   255      7.717573  19 C  s               269      7.717573  20 C  s
1130
1131 Vector   79  Occ=0.000000D+00  E= 2.966457D-01
1132              MO Center= -1.4D-13, -1.2D-10,  2.1D-15, r^2= 2.1D+01
1133   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1134  ----- ------------  ---------------      ----- ------------  ---------------
1135    63     10.615266   5 C  px               77    -10.615266   6 C  px
1136   260    -10.516867  19 C  py              274     10.516867  20 C  py
1137   203     10.146514  15 C  px              217    -10.146514  16 C  px
1138     8     10.033309   1 C  py               22    -10.033309   2 C  py
1139    31     -7.686597   3 C  s                45     -7.686597   4 C  s
1140
1141 Vector   80  Occ=0.000000D+00  E= 3.248784D-01
1142              MO Center= -1.8D-13, -3.9D-14,  1.4D-15, r^2= 1.9D+01
1143   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1144  ----- ------------  ---------------      ----- ------------  ---------------
1145   261      0.514844  19 C  pz              275      0.514844  20 C  pz
1146    65      0.504194   5 C  pz               79      0.504194   6 C  pz
1147   121     -0.482179   9 C  pz              135     -0.482179  10 C  pz
1148   177     -0.459465  13 C  pz              191     -0.459465  14 C  pz
1149   205     -0.373257  15 C  pz              219     -0.373257  16 C  pz
1150
1151 Vector   81  Occ=0.000000D+00  E= 3.249773D-01
1152              MO Center=  6.4D-14,  4.5D-15, -1.0D-14, r^2= 1.9D+01
1153   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1154  ----- ------------  ---------------      ----- ------------  ---------------
1155    93      0.518768   7 C  pz              107      0.518768   8 C  pz
1156   149      0.512431  11 C  pz              163      0.512431  12 C  pz
1157   233     -0.466947  17 C  pz              247     -0.466947  18 C  pz
1158    37     -0.440777   3 C  pz               51     -0.440777   4 C  pz
1159     9     -0.398698   1 C  pz               23     -0.398698   2 C  pz
1160
1161 Vector   82  Occ=0.000000D+00  E= 3.739686D-01
1162              MO Center= -3.6D-11, -4.8D-11,  2.4D-15, r^2= 2.2D+01
1163   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1164  ----- ------------  ---------------      ----- ------------  ---------------
1165   255     -7.032213  19 C  s               269      7.032213  20 C  s
1166     3      6.993831   1 C  s                17     -6.993831   2 C  s
1167    87      6.921007   7 C  s               101     -6.921007   8 C  s
1168   148      6.900969  11 C  py              162      6.900969  12 C  py
1169   171     -6.903593  13 C  s               185      6.903593  14 C  s
1170
1171 Vector   83  Occ=0.000000D+00  E= 3.740350D-01
1172              MO Center=  2.2D-11,  4.9D-11,  2.4D-15, r^2= 2.2D+01
1173   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1174  ----- ------------  ---------------      ----- ------------  ---------------
1175   115      7.315018   9 C  s               129     -7.315018  10 C  s
1176   143      7.339986  11 C  s               157     -7.339986  12 C  s
1177    91      6.902934   7 C  px              105      6.902934   8 C  px
1178     8     -6.470449   1 C  py               22     -6.470449   2 C  py
1179   260     -6.166233  19 C  py              274     -6.166233  20 C  py
1180
1181 Vector   84  Occ=0.000000D+00  E= 4.523341D-01
1182              MO Center= -9.7D-13, -2.9D-14, -2.0D-16, r^2= 1.9D+01
1183   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1184  ----- ------------  ---------------      ----- ------------  ---------------
1185     9      0.706468   1 C  pz               23     -0.706468   2 C  pz
1186   149     -0.682197  11 C  pz              163      0.682197  12 C  pz
1187   261      0.661059  19 C  pz              275     -0.661059  20 C  pz
1188   121     -0.580937   9 C  pz              135      0.580937  10 C  pz
1189    37      0.562428   3 C  pz               51     -0.562428   4 C  pz
1190
1191 Vector   85  Occ=0.000000D+00  E= 4.525654D-01
1192              MO Center=  3.8D-13, -3.2D-13, -7.2D-18, r^2= 1.9D+01
1193   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1194  ----- ------------  ---------------      ----- ------------  ---------------
1195   205     -0.707379  15 C  pz              219      0.707379  16 C  pz
1196    65      0.677655   5 C  pz               79     -0.677655   6 C  pz
1197    93      0.668330   7 C  pz              107     -0.668330   8 C  pz
1198   233     -0.591871  17 C  pz              247      0.591871  18 C  pz
1199   177     -0.552064  13 C  pz              191      0.552064  14 C  pz
1200
1201 Vector   86  Occ=0.000000D+00  E= 4.751813D-01
1202              MO Center=  6.3D-12,  9.9D-12,  3.0D-15, r^2= 2.3D+01
1203   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1204  ----- ------------  ---------------      ----- ------------  ---------------
1205   171     -5.191010  13 C  s               185     -5.191010  14 C  s
1206    87      5.156996   7 C  s               101      5.156996   8 C  s
1207   115     -4.643545   9 C  s               129     -4.643545  10 C  s
1208   143      4.554425  11 C  s               157      4.554425  12 C  s
1209   199      3.824199  15 C  s               213      3.824199  16 C  s
1210
1211 Vector   87  Occ=0.000000D+00  E= 4.752671D-01
1212              MO Center= -7.3D-12, -1.0D-11,  2.9D-15, r^2= 2.3D+01
1213   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1214  ----- ------------  ---------------      ----- ------------  ---------------
1215    31      5.146579   3 C  s                45      5.146579   4 C  s
1216   227      5.121533  17 C  s               241      5.121533  18 C  s
1217   255     -4.746603  19 C  s               269     -4.746603  20 C  s
1218     3     -4.647337   1 C  s                17     -4.647337   2 C  s
1219   148     -3.735835  11 C  py              162      3.735835  12 C  py
1220
1221 Vector   88  Occ=0.000000D+00  E= 5.164170D-01
1222              MO Center=  9.6D-13,  7.4D-13,  6.7D-16, r^2= 1.9D+01
1223   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
1224  ----- ------------  ---------------      ----- ------------  ---------------
1225     9      0.556497   1 C  pz               23      0.556497   2 C  pz
1226    37      0.556923   3 C  pz               51      0.556923   4 C  pz
1227    65      0.557928   5 C  pz               79      0.557928   6 C  pz
1228    93      0.558241   7 C  pz              107      0.558241   8 C  pz
1229   121      0.556765   9 C  pz              135      0.556765  10 C  pz
1230
1231
1232 center of mass
1233 --------------
1234 x =   0.00000000 y =   0.00000000 z =   0.00000000
1235
1236 moments of inertia (a.u.)
1237 ------------------
1238        7185.782210488824          -1.657539466128           0.000000000000
1239          -1.657539466128        7176.400991501187           0.000000000000
1240           0.000000000000           0.000000000000       14362.183201990008
1241
1242  Mulliken analysis of the total density
1243  --------------------------------------
1244
1245    Atom       Charge   Shell Charges
1246 -----------   ------   -------------------------------------------------------
1247    1 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1248    2 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1249    3 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1250    4 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1251    5 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1252    6 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1253    7 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1254    8 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1255    9 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1256   10 C    6     6.00   2.01  0.65  0.95  2.00  0.31  0.08
1257   11 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1258   12 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1259   13 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1260   14 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1261   15 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1262   16 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1263   17 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1264   18 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1265   19 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1266   20 C    6     6.00   2.01  0.65  0.96  2.00  0.31  0.08
1267
1268       Multipole analysis of the density wrt the origin
1269       ------------------------------------------------
1270
1271     L   x y z        total         open         nuclear
1272     -   - - -        -----         ----         -------
1273     0   0 0 0     -0.000000      0.000000    120.000000
1274
1275     1   1 0 0     -0.000000      0.000000      0.000000
1276     1   0 1 0     -0.000000      0.000000      0.000000
1277     1   0 0 1      0.000000      0.000000      0.000000
1278
1279     2   2 0 0    -80.756924      0.000000   3588.200496
1280     2   1 1 0     -0.001878      0.000000      0.828770
1281     2   1 0 1     -0.000000      0.000000      0.000000
1282     2   0 2 0    -80.746242      0.000000   3592.891105
1283     2   0 1 1     -0.000000      0.000000      0.000000
1284     2   0 0 2    -83.728753      0.000000      0.000000
1285
1286 ------------------------------------
1287     Number of active orbitals     50
1288     Number of active alpha electrons     16
1289     Number of active beta electrons      16
1290 ------------------------------------
1291                   NWChem Extensible Many-Electron Theory Module
1292                   ---------------------------------------------
1293
1294              ======================================================
1295                   This portion of the program was automatically
1296                  generated by a Tensor Contraction Engine (TCE).
1297                  The development of this portion of the program
1298                 and TCE was supported by US Department of Energy,
1299                Office of Science, Office of Basic Energy Science.
1300                      TCE is a product of Battelle and PNNL.
1301              Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
1302              ======================================================
1303
1304                             c20_ring_ccpvdz_50_16_16
1305
1306
1307            General Information
1308            -------------------
1309      Number of processors :   512
1310         Wavefunction type : Restricted Hartree-Fock
1311          No. of electrons :   120
1312           Alpha electrons :    60
1313            Beta electrons :    60
1314           No. of orbitals :   558
1315            Alpha orbitals :   279
1316             Beta orbitals :   279
1317        Alpha frozen cores :    44
1318         Beta frozen cores :    44
1319     Alpha frozen virtuals :   185
1320      Beta frozen virtuals :   185
1321         Spin multiplicity : singlet
1322    Number of AO functions :   280
1323       Number of AO shells :   120
1324        Use of symmetry is : off
1325      Symmetry adaption is : off
1326         Schwarz screening : 0.10D-09
1327
1328  !! WARNING !! The number of MO is less than the number of AO
1329
1330          Correlation Information
1331          -----------------------
1332          Calculation type : Coupled-cluster singles & doubles
1333   Perturbative correction : none
1334            Max iterations :      200
1335        Residual threshold : 0.10D-05
1336     T(0) DIIS level shift : 0.00D+00
1337     L(0) DIIS level shift : 0.00D+00
1338     T(1) DIIS level shift : 0.00D+00
1339     L(1) DIIS level shift : 0.00D+00
1340     T(R) DIIS level shift : 0.00D+00
1341     T(I) DIIS level shift : 0.00D+00
1342   CC-T/L Amplitude update :  5-th order DIIS
1343                I/O scheme : Global Array Library
1344        L-threshold :  0.10D-05
1345        EOM-threshold :  0.10D-05
1346 no EOMCCSD initial starts read in
1347 hftype RHF
1348 TCE RESTART OPTIONS
1349 READ_INT:   F
1350 WRITE_INT:  F
1351 READ_TA:    F
1352 WRITE_TA:   F
1353 READ_XA:    F
1354 WRITE_XA:   F
1355 READ_IN3:   F
1356 WRITE_IN3:  F
1357 SLICE:      F
1358 D4D5:       F
1359
1360            Memory Information
1361            ------------------
1362          Available GA space size is    ********** doubles
1363          Available MA space size is     222811860 doubles
1364
1365 Maximum block size supplied by input
1366 Maximum block size         1 doubles
1367
1368 tile_dim =      1
1369
1370 Block   Spin    Irrep     Size     Offset   Alpha
1371 -------------------------------------------------
1372   1    alpha     a      1 doubles       0       1
1373   2    alpha     a      1 doubles       1       2
1374   3    alpha     a      1 doubles       2       3
1375   4    alpha     a      1 doubles       3       4
1376   5    alpha     a      1 doubles       4       5
1377   6    alpha     a      1 doubles       5       6
1378   7    alpha     a      1 doubles       6       7
1379   8    alpha     a      1 doubles       7       8
1380   9    alpha     a      1 doubles       8       9
1381  10    alpha     a      1 doubles       9      10
1382  11    alpha     a      1 doubles      10      11
1383  12    alpha     a      1 doubles      11      12
1384  13    alpha     a      1 doubles      12      13
1385  14    alpha     a      1 doubles      13      14
1386  15    alpha     a      1 doubles      14      15
1387  16    alpha     a      1 doubles      15      16
1388  17    beta      a      1 doubles      16       1
1389  18    beta      a      1 doubles      17       2
1390  19    beta      a      1 doubles      18       3
1391  20    beta      a      1 doubles      19       4
1392  21    beta      a      1 doubles      20       5
1393  22    beta      a      1 doubles      21       6
1394  23    beta      a      1 doubles      22       7
1395  24    beta      a      1 doubles      23       8
1396  25    beta      a      1 doubles      24       9
1397  26    beta      a      1 doubles      25      10
1398  27    beta      a      1 doubles      26      11
1399  28    beta      a      1 doubles      27      12
1400  29    beta      a      1 doubles      28      13
1401  30    beta      a      1 doubles      29      14
1402  31    beta      a      1 doubles      30      15
1403  32    beta      a      1 doubles      31      16
1404  33    alpha     a      1 doubles      32      33
1405  34    alpha     a      1 doubles      33      34
1406  35    alpha     a      1 doubles      34      35
1407  36    alpha     a      1 doubles      35      36
1408  37    alpha     a      1 doubles      36      37
1409  38    alpha     a      1 doubles      37      38
1410  39    alpha     a      1 doubles      38      39
1411  40    alpha     a      1 doubles      39      40
1412  41    alpha     a      1 doubles      40      41
1413  42    alpha     a      1 doubles      41      42
1414  43    alpha     a      1 doubles      42      43
1415  44    alpha     a      1 doubles      43      44
1416  45    alpha     a      1 doubles      44      45
1417  46    alpha     a      1 doubles      45      46
1418  47    alpha     a      1 doubles      46      47
1419  48    alpha     a      1 doubles      47      48
1420  49    alpha     a      1 doubles      48      49
1421  50    alpha     a      1 doubles      49      50
1422  51    alpha     a      1 doubles      50      51
1423  52    alpha     a      1 doubles      51      52
1424  53    alpha     a      1 doubles      52      53
1425  54    alpha     a      1 doubles      53      54
1426  55    alpha     a      1 doubles      54      55
1427  56    alpha     a      1 doubles      55      56
1428  57    alpha     a      1 doubles      56      57
1429  58    alpha     a      1 doubles      57      58
1430  59    alpha     a      1 doubles      58      59
1431  60    alpha     a      1 doubles      59      60
1432  61    alpha     a      1 doubles      60      61
1433  62    alpha     a      1 doubles      61      62
1434  63    alpha     a      1 doubles      62      63
1435  64    alpha     a      1 doubles      63      64
1436  65    alpha     a      1 doubles      64      65
1437  66    alpha     a      1 doubles      65      66
1438  67    beta      a      1 doubles      66      33
1439  68    beta      a      1 doubles      67      34
1440  69    beta      a      1 doubles      68      35
1441  70    beta      a      1 doubles      69      36
1442  71    beta      a      1 doubles      70      37
1443  72    beta      a      1 doubles      71      38
1444  73    beta      a      1 doubles      72      39
1445  74    beta      a      1 doubles      73      40
1446  75    beta      a      1 doubles      74      41
1447  76    beta      a      1 doubles      75      42
1448  77    beta      a      1 doubles      76      43
1449  78    beta      a      1 doubles      77      44
1450  79    beta      a      1 doubles      78      45
1451  80    beta      a      1 doubles      79      46
1452  81    beta      a      1 doubles      80      47
1453  82    beta      a      1 doubles      81      48
1454  83    beta      a      1 doubles      82      49
1455  84    beta      a      1 doubles      83      50
1456  85    beta      a      1 doubles      84      51
1457  86    beta      a      1 doubles      85      52
1458  87    beta      a      1 doubles      86      53
1459  88    beta      a      1 doubles      87      54
1460  89    beta      a      1 doubles      88      55
1461  90    beta      a      1 doubles      89      56
1462  91    beta      a      1 doubles      90      57
1463  92    beta      a      1 doubles      91      58
1464  93    beta      a      1 doubles      92      59
1465  94    beta      a      1 doubles      93      60
1466  95    beta      a      1 doubles      94      61
1467  96    beta      a      1 doubles      95      62
1468  97    beta      a      1 doubles      96      63
1469  98    beta      a      1 doubles      97      64
1470  99    beta      a      1 doubles      98      65
1471 100    beta      a      1 doubles      99      66
1472
1473 Global array virtual files algorithm will be used
1474
1475 Parallel file system coherency ......... OK
1476
1477 Fock matrix recomputed
1478 1-e file size   =             2500
1479 1-e file name   = ./c20_ring_ccpvdz_50_16_16.f1
1480 Cpu & wall time / sec            0.4            0.5
1481 4-electron integrals stored in orbital form
1482
1483 v2    file size   =           813450
1484 4-index algorithm nr.  13 is used
1485 imaxsize =       30
1486 imaxsize ichop =        0
1487 begin_one_electron_integrals
1488    1    1       -18.2903527703
1489    2    1         0.0001178693
1490    7    1        -0.0006136652
1491    8    1        -0.0000932320
1492   15    1         0.0003916980
1493   17    1         0.0001766953
1494   25    1         0.0000608864
1495   26    1        -0.0002144391
1496   40    1        -0.1507720018
1497   41    1         0.0021161533
1498    1    2         0.0001178693
1499    2    2       -18.2892230349
1500    7    2         0.0006795470
1501    8    2        -0.0000019222
1502   15    2        -0.0002220780
1503   17    2         0.0004564405
1504   25    2        -0.0004891462
1505   26    2        -0.0000161791
1506   40    2         0.0022910482
1507   41    2         0.1516840585
1508    3    3       -18.2626531216
1509    4    3        -0.0002953054
1510   11    3         0.0004392075
1511   12    3        -0.0000959554
1512   21    3        -0.0001523019
1513   22    3         0.0006905512
1514   36    3        -0.1174612340
1515   37    3         0.0232541754
1516   44    3         0.0001336240
1517    3    4        -0.0002953054
1518    4    4       -18.2620066050
1519   11    4         0.0001677032
1520   12    4        -0.0004064839
1521   21    4         0.0002451731
1522   22    4        -0.0004991118
1523   36    4        -0.0228361864
1524   37    4        -0.1176863468
1525   44    4        -0.0000955836
1526    5    5       -18.2280416489
1527    6    5        -0.0005247137
1528   13    5         0.0003017126
1529   14    5         0.0000015378
1530   19    5        -0.0000711130
1531   20    5         0.0008413066
1532   27    5         0.0124164922
1533   28    5        -0.0066901408
1534   29    5        -0.0000308811
1535   34    5        -0.4745067185
1536   35    5         0.5953669246
1537   42    5         0.0002948867
1538   43    5         0.0000071097
1539   45    5         0.0006630617
1540   46    5        -0.1655071422
1541   47    5         0.1230171962
1542    5    6        -0.0005247137
1543    6    6       -18.2275192085
1544   13    6         0.0001141721
1545   14    6        -0.0004795540
1546   19    6        -0.0005414450
1547   20    6        -0.0005006188
1548   27    6         0.0048520636
1549   28    6         0.0136415832
1550   29    6         0.0001551090
1551   34    6         0.5955353971
1552   35    6         0.4743022800
1553   42    6         0.0005431388
1554   43    6        -0.0001318118
1555   45    6        -0.0010095823
1556   46    6         0.1212031500
1557   47    6         0.1672140950
1558    1    7        -0.0006136652
1559    2    7         0.0006795470
1560    7    7       -18.2161547626
1561    8    7         0.0000660731
1562   15    7         0.0002866536
1563   17    7         0.0006070570
1564   25    7        -0.0915212816
1565   26    7         0.0039606177
1566   40    7         0.0001962077
1567   41    7         0.0009169589
1568    1    8        -0.0000932320
1569    2    8        -0.0000019222
1570    7    8         0.0000660731
1571    8    8       -18.2159749204
1572   15    8        -0.0001010039
1573   17    8         0.0002319825
1574   25    8         0.0043894132
1575   26    8         0.0904806024
1576   40    8         0.0000384018
1577   41    8         0.0001485206
1578    9    9       -18.1918937900
1579   10    9         0.0000814360
1580   16    9         0.0002785969
1581   18    9        -0.0004494608
1582   23    9        -0.0030451142
1583   24    9         0.0404850005
1584   30    9         0.0002041055
1585   31    9        -0.0007704199
1586   32    9         0.0004194340
1587   33    9        -0.0007957210
1588   38    9        -0.9663595107
1589   39    9        -0.0221701625
1590   48    9        -0.0457891253
1591   49    9        -0.0023327200
1592   50    9         0.0004699199
1593    9   10         0.0000814360
1594   10   10       -18.1919778948
1595   16   10        -0.0001229402
1596   18   10        -0.0002351556
1597   23   10         0.0385697811
1598   24   10         0.0025016106
1599   30   10        -0.0006388297
1600   31   10        -0.0000896517
1601   32   10         0.0019851053
1602   33   10         0.0005486362
1603   38   10        -0.0221522967
1604   39   10         0.9664015803
1605   48   10        -0.0022853472
1606   49   10         0.0474543091
1607   50   10        -0.0077308878
1608    3   11         0.0004392075
1609    4   11         0.0001677032
1610   11   11       -18.1610740440
1611   12   11         0.0001259693
1612   21   11        -0.0661430280
1613   22   11        -0.0004265181
1614   36   11         0.0001834887
1615   37   11         0.0003127103
1616   44   11        -0.0010926827
1617    3   12        -0.0000959554
1618    4   12        -0.0004064839
1619   11   12         0.0001259693
1620   12   12       -18.1607060082
1621   21   12         0.0000244867
1622   22   12         0.0668683675
1623   36   12        -0.0007390939
1624   37   12         0.0006816058
1625   44   12        -0.0001091905
1626    5   13         0.0003017126
1627    6   13         0.0001141721
1628   13   13       -18.1338348894
1629   14   13         0.0001204527
1630   19   13         0.0313632331
1631   20   13        -0.0022228528
1632   27   13        -0.0009822251
1633   28   13        -0.0003721471
1634   29   13         0.0012477201
1635   34   13         0.0000835798
1636   35   13        -0.0008089752
1637   42   13        -1.1713976419
1638   43   13        -0.0357336140
1639   45   13         0.0006207639
1640   46   13        -0.0000365236
1641   47   13         0.0001477773
1642    5   14         0.0000015378
1643    6   14        -0.0004795540
1644   13   14         0.0001204527
1645   14   14       -18.1335223886
1646   19   14         0.0017738598
1647   20   14         0.0317650690
1648   27   14         0.0006190831
1649   28   14        -0.0013126026
1650   29   14         0.0001730784
1651   34   14         0.0004188138
1652   35   14         0.0001958036
1653   42   14        -0.0356467238
1654   43   14         1.1722875932
1655   45   14        -0.0017363669
1656   46   14         0.0070331462
1657   47   14         0.0012901301
1658    1   15         0.0003916980
1659    2   15        -0.0002220780
1660    7   15         0.0002866536
1661    8   15        -0.0001010039
1662   15   15       -18.1400495179
1663   17   15        -0.0002121186
1664   25   15         0.0002302562
1665   26   15         0.0000784293
1666   40   15         0.0012299644
1667   41   15         0.0000409093
1668    9   16         0.0002785969
1669   10   16        -0.0001229402
1670   16   16       -18.0880890571
1671   18   16         0.0017253994
1672   23   16        -0.0001407395
1673   24   16        -0.0002538453
1674   30   16         0.0013892989
1675   31   16         0.0001865938
1676   32   16        -0.0006100619
1677   33   16        -0.0012368672
1678   38   16         0.0001875976
1679   39   16         0.0012630646
1680   48   16        -0.0036871924
1681   49   16        -0.1748795681
1682   50   16        -1.1323112524
1683    1   17         0.0001766953
1684    2   17         0.0004564405
1685    7   17         0.0006070570
1686    8   17         0.0002319825
1687   15   17        -0.0002121186
1688   17   17       -17.8434270755
1689   25   17        -0.0008146802
1690   26   17         0.0003112050
1691   40   17        -0.0001825208
1692   41   17         0.0003274811
1693    9   18        -0.0004494608
1694   10   18        -0.0002351556
1695   16   18         0.0017253994
1696   18   18       -17.7733938821
1697   23   18        -0.0002325429
1698   24   18        -0.0004893400
1699   30   18         0.0002134410
1700   31   18         0.0004754642
1701   32   18         0.0001604143
1702   33   18         0.0003346647
1703   38   18        -0.0002586556
1704   39   18         0.0002362009
1705   48   18         0.0024827140
1706   49   18         0.0014248092
1707   50   18         0.0071047326
1708    5   19        -0.0000711130
1709    6   19        -0.0005414450
1710   13   19         0.0313632331
1711   14   19         0.0017738598
1712   19   19       -17.6261601919
1713   20   19        -0.0000898000
1714   27   19         0.0004667667
1715   28   19        -0.0002244812
1716   29   19        -0.0010470960
1717   34   19         0.0001651384
1718   35   19        -0.0002088066
1719   42   19        -0.2890364415
1720   43   19        -0.0077549912
1721   45   19        -0.0000111989
1722   46   19         0.0005304608
1723   47   19        -0.0017473001
1724    5   20         0.0008413066
1725    6   20        -0.0005006188
1726   13   20        -0.0022228528
1727   14   20         0.0317650690
1728   19   20        -0.0000898000
1729   20   20       -17.6248763824
1730   27   20        -0.0002083719
1731   28   20         0.0002774272
1732   29   20        -0.0003571062
1733   34   20        -0.0004244829
1734   35   20         0.0000136117
1735   42   20        -0.0080190052
1736   43   20         0.2893612958
1737   45   20         0.0004837690
1738   46   20         0.0116862228
1739   47   20         0.0026918269
1740    3   21        -0.0001523019
1741    4   21         0.0002451731
1742   11   21        -0.0661430280
1743   12   21         0.0000244867
1744   21   21       -17.8008213717
1745   22   21         0.0001219358
1746   36   21         0.0005987504
1747   37   21        -0.0000046102
1748   44   21        -0.0008074141
1749    3   22         0.0006905512
1750    4   22        -0.0004991118
1751   11   22        -0.0004265181
1752   12   22         0.0668683675
1753   21   22         0.0001219358
1754   22   22       -17.7995626133
1755   36   22        -0.0000069241
1756   37   22         0.0002890872
1757   44   22         0.0001596380
1758    9   23        -0.0030451142
1759   10   23         0.0385697811
1760   16   23        -0.0001407395
1761   18   23        -0.0002325429
1762   23   23       -17.2956247688
1763   24   23        -0.0000527281
1764   30   23         0.0006071614
1765   31   23         0.0006403478
1766   32   23         0.0007371057
1767   33   23         0.0007331521
1768   38   23         0.0001065000
1769   39   23         0.2201101264
1770   48   23         0.0189885107
1771   49   23        -0.3948706099
1772   50   23         0.0624434488
1773    9   24         0.0404850005
1774   10   24         0.0025016106
1775   16   24        -0.0002538453
1776   18   24        -0.0004893400
1777   23   24        -0.0000527281
1778   24   24       -17.2960777267
1779   30   24        -0.0003607878
1780   31   24         0.0010147500
1781   32   24         0.0007612011
1782   33   24        -0.0008408601
1783   38   24        -0.2215172341
1784   39   24         0.0000633414
1785   48   24         0.4014831740
1786   49   24         0.0186910162
1787   50   24        -0.0044597588
1788    1   25         0.0000608864
1789    2   25        -0.0004891462
1790    7   25        -0.0915212816
1791    8   25         0.0043894132
1792   15   25         0.0002302562
1793   17   25        -0.0008146802
1794   25   25       -17.6906431954
1795   26   25         0.0000793063
1796   40   25        -0.0000796888
1797   41   25         0.0003800234
1798    1   26        -0.0002144391
1799    2   26        -0.0000161791
1800    7   26         0.0039606177
1801    8   26         0.0904806024
1802   15   26         0.0000784293
1803   17   26         0.0003112050
1804   25   26         0.0000793063
1805   26   26       -17.6903076132
1806   40   26         0.0005233394
1807   41   26        -0.0002923822
1808    5   27         0.0124164922
1809    6   27         0.0048520636
1810   13   27        -0.0009822251
1811   14   27         0.0006190831
1812   19   27         0.0004667667
1813   20   27        -0.0002083719
1814   27   27       -17.0683822489
1815   28   27         0.0000969692
1816   29   27         0.0012678212
1817   34   27        -0.0093520499
1818   35   27         0.1144122397
1819   42   27         0.0005352977
1820   43   27         0.0004515785
1821   45   27         0.0001494770
1822   46   27        -0.0702537580
1823   47   27         0.2350245738
1824    5   28        -0.0066901408
1825    6   28         0.0136415832
1826   13   28        -0.0003721471
1827   14   28        -0.0013126026
1828   19   28        -0.0002244812
1829   20   28         0.0002774272
1830   27   28         0.0000969692
1831   28   28       -17.0687980115
1832   29   28         0.0006384711
1833   34   28         0.1185022783
1834   35   28         0.0078743687
1835   42   28         0.0002720044
1836   43   28        -0.0025105461
1837   45   28        -0.0021700482
1838   46   28         0.2340125909
1839   47   28         0.0703876847
1840    5   29        -0.0000308811
1841    6   29         0.0001551090
1842   13   29         0.0012477201
1843   14   29         0.0001730784
1844   19   29        -0.0010470960
1845   20   29        -0.0003571062
1846   27   29         0.0012678212
1847   28   29         0.0006384711
1848   29   29       -17.2361546369
1849   34   29         0.0005217666
1850   35   29         0.0003371246
1851   42   29        -0.0017925735
1852   43   29        -0.0000535206
1853   45   29         0.0046928682
1854   46   29         0.0005953406
1855   47   29        -0.0014163162
1856    9   30         0.0002041055
1857   10   30        -0.0006388297
1858   16   30         0.0013892989
1859   18   30         0.0002134410
1860   23   30         0.0006071614
1861   24   30        -0.0003607878
1862   30   30       -17.0859664889
1863   31   30        -0.0053105780
1864   32   30         0.1087481696
1865   33   30         0.3958728596
1866   38   30        -0.0006163394
1867   39   30        -0.0012288773
1868   48   30        -0.0011523827
1869   49   30         0.0009690684
1870   50   30        -0.0036963074
1871    9   31        -0.0007704199
1872   10   31        -0.0000896517
1873   16   31         0.0001865938
1874   18   31         0.0004754642
1875   23   31         0.0006403478
1876   24   31         0.0010147500
1877   30   31        -0.0053105780
1878   31   31       -17.0597949896
1879   32   31         0.4428710290
1880   33   31        -0.1453147868
1881   38   31         0.0017968985
1882   39   31        -0.0004427391
1883   48   31         0.0034710472
1884   49   31         0.0016035443
1885   50   31        -0.0017012455
1886    9   32         0.0004194340
1887   10   32         0.0019851053
1888   16   32        -0.0006100619
1889   18   32         0.0001604143
1890   23   32         0.0007371057
1891   24   32         0.0007612011
1892   30   32         0.1087481696
1893   31   32         0.4428710290
1894   32   32       -15.1492399026
1895   33   32         0.0108105845
1896   38   32        -0.0003669601
1897   39   32         0.0012794287
1898   48   32        -0.0012647302
1899   49   32        -0.0024761434
1900   50   32         0.0014783701
1901    9   33        -0.0007957210
1902   10   33         0.0005486362
1903   16   33        -0.0012368672
1904   18   33         0.0003346647
1905   23   33         0.0007331521
1906   24   33        -0.0008408601
1907   30   33         0.3958728596
1908   31   33        -0.1453147868
1909   32   33         0.0108105845
1910   33   33       -15.1340436737
1911   38   33         0.0004933148
1912   39   33         0.0005675587
1913   48   33         0.0012461515
1914   49   33        -0.0011839052
1915   50   33         0.0015742729
1916    5   34        -0.4745067185
1917    6   34         0.5955353971
1918   13   34         0.0000835798
1919   14   34         0.0004188138
1920   19   34         0.0001651384
1921   20   34        -0.0004244829
1922   27   34        -0.0093520499
1923   28   34         0.1185022783
1924   29   34         0.0005217666
1925   34   34       -14.9063345654
1926   35   34         0.0001323336
1927   42   34        -0.0000192621
1928   43   34         0.0013050097
1929   45   34         0.0009680803
1930   46   34         0.0095209312
1931   47   34         0.0078225065
1932    5   35         0.5953669246
1933    6   35         0.4743022800
1934   13   35        -0.0008089752
1935   14   35         0.0001958036
1936   19   35        -0.0002088066
1937   20   35         0.0000136117
1938   27   35         0.1144122397
1939   28   35         0.0078743687
1940   29   35         0.0003371246
1941   34   35         0.0001323336
1942   35   35       -14.9063205231
1943   42   35         0.0003788903
1944   43   35        -0.0001802347
1945   45   35        -0.0003838903
1946   46   35        -0.0074823951
1947   47   35         0.0136565594
1948    3   36        -0.1174612340
1949    4   36        -0.0228361864
1950   11   36         0.0001834887
1951   12   36        -0.0007390939
1952   21   36         0.0005987504
1953   22   36        -0.0000069241
1954   36   36       -17.6015439142
1955   37   36         0.0003437696
1956   44   36         0.0004768197
1957    3   37         0.0232541754
1958    4   37        -0.1176863468
1959   11   37         0.0003127103
1960   12   37         0.0006816058
1961   21   37        -0.0000046102
1962   22   37         0.0002890872
1963   36   37         0.0003437696
1964   37   37       -17.6018633786
1965   44   37         0.0001489300
1966    9   38        -0.9663595107
1967   10   38        -0.0221522967
1968   16   38         0.0001875976
1969   18   38        -0.0002586556
1970   23   38         0.0001065000
1971   24   38        -0.2215172341
1972   30   38        -0.0006163394
1973   31   38         0.0017968985
1974   32   38        -0.0003669601
1975   33   38         0.0004933148
1976   38   38       -14.9384878112
1977   39   38        -0.0000277088
1978   48   38        -0.3553587649
1979   49   38        -0.0190068126
1980   50   38         0.0042770631
1981    9   39        -0.0221701625
1982   10   39         0.9664015803
1983   16   39         0.0012630646
1984   18   39         0.0002362009
1985   23   39         0.2201101264
1986   24   39         0.0000633414
1987   30   39        -0.0012288773
1988   31   39        -0.0004427391
1989   32   39         0.0012794288
1990   33   39         0.0005675587
1991   38   39        -0.0000277088
1992   39   39       -14.9374342729
1993   48   39         0.0192196693
1994   49   39        -0.3474508604
1995   50   39         0.0518221187
1996    1   40        -0.1507720018
1997    2   40         0.0022910482
1998    7   40         0.0001962077
1999    8   40         0.0000384018
2000   15   40         0.0012299644
2001   17   40        -0.0001825208
2002   25   40        -0.0000796888
2003   26   40         0.0005233394
2004   40   40       -17.6493468631
2005   41   40         0.0001993603
2006    1   41         0.0021161533
2007    2   41         0.1516840585
2008    7   41         0.0009169589
2009    8   41         0.0001485206
2010   15   41         0.0000409093
2011   17   41         0.0003274811
2012   25   41         0.0003800234
2013   26   41        -0.0002923822
2014   40   41         0.0001993603
2015   41   41       -17.6485961020
2016    5   42         0.0002948867
2017    6   42         0.0005431388
2018   13   42        -1.1713976419
2019   14   42        -0.0356467238
2020   19   42        -0.2890364415
2021   20   42        -0.0080190052
2022   27   42         0.0005352977
2023   28   42         0.0002720044
2024   29   42        -0.0017925735
2025   34   42        -0.0000192621
2026   35   42         0.0003788903
2027   42   42       -15.5107767696
2028   43   42        -0.0000517131
2029   45   42        -0.0004928315
2030   46   42        -0.0013736535
2031   47   42         0.0025467048
2032    5   43         0.0000071097
2033    6   43        -0.0001318118
2034   13   43        -0.0357336140
2035   14   43         1.1722875932
2036   19   43        -0.0077549912
2037   20   43         0.2893612958
2038   27   43         0.0004515785
2039   28   43        -0.0025105461
2040   29   43        -0.0000535206
2041   34   43         0.0013050097
2042   35   43        -0.0001802347
2043   42   43        -0.0000517131
2044   43   43       -15.5056851773
2045   45   43        -0.0006533303
2046   46   43         0.0237113780
2047   47   43         0.0044884159
2048    3   44         0.0001336240
2049    4   44        -0.0000955836
2050   11   44        -0.0010926827
2051   12   44        -0.0001091905
2052   21   44        -0.0008074141
2053   22   44         0.0001596380
2054   36   44         0.0004768197
2055   37   44         0.0001489300
2056   44   44       -17.7962030519
2057    5   45         0.0006630617
2058    6   45        -0.0010095823
2059   13   45         0.0006207639
2060   14   45        -0.0017363669
2061   19   45        -0.0000111989
2062   20   45         0.0004837690
2063   27   45         0.0001494770
2064   28   45        -0.0021700482
2065   29   45         0.0046928682
2066   34   45         0.0009680803
2067   35   45        -0.0003838903
2068   42   45        -0.0004928315
2069   43   45        -0.0006533303
2070   45   45       -17.0570548232
2071   46   45         0.0096763396
2072   47   45         0.0021328042
2073    5   46        -0.1655071422
2074    6   46         0.1212031500
2075   13   46        -0.0000365236
2076   14   46         0.0070331462
2077   19   46         0.0005304608
2078   20   46         0.0116862228
2079   27   46        -0.0702537580
2080   28   46         0.2340125909
2081   29   46         0.0005953406
2082   34   46         0.0095209312
2083   35   46        -0.0074823951
2084   42   46        -0.0013736535
2085   43   46         0.0237113780
2086   45   46         0.0096763396
2087   46   46       -18.2256759710
2088   47   46         0.0001137350
2089    5   47         0.1230171962
2090    6   47         0.1672140950
2091   13   47         0.0001477773
2092   14   47         0.0012901301
2093   19   47        -0.0017473001
2094   20   47         0.0026918269
2095   27   47         0.2350245738
2096   28   47         0.0703876847
2097   29   47        -0.0014163162
2098   34   47         0.0078225065
2099   35   47         0.0136565594
2100   42   47         0.0025467048
2101   43   47         0.0044884159
2102   45   47         0.0021328042
2103   46   47         0.0001137350
2104   47   47       -18.2238810286
2105    9   48        -0.0457891253
2106   10   48        -0.0022853472
2107   16   48        -0.0036871924
2108   18   48         0.0024827140
2109   23   48         0.0189885107
2110   24   48         0.4014831740
2111   30   48        -0.0011523827
2112   31   48         0.0034710472
2113   32   48        -0.0012647302
2114   33   48         0.0012461515
2115   38   48        -0.3553587649
2116   39   48         0.0192196693
2117   48   48       -18.3563897305
2118   49   48         0.0007643522
2119   50   48         0.0046390491
2120    9   49        -0.0023327200
2121   10   49         0.0474543091
2122   16   49        -0.1748795681
2123   18   49         0.0014248092
2124   23   49        -0.3948706099
2125   24   49         0.0186910162
2126   30   49         0.0009690684
2127   31   49         0.0016035443
2128   32   49        -0.0024761434
2129   33   49        -0.0011839052
2130   38   49        -0.0190068126
2131   39   49        -0.3474508604
2132   48   49         0.0007643522
2133   49   49       -18.3233341243
2134   50   49         0.2157807036
2135    9   50         0.0004699199
2136   10   50        -0.0077308878
2137   16   50        -1.1323112524
2138   18   50         0.0071047326
2139   23   50         0.0624434488
2140   24   50        -0.0044597588
2141   30   50        -0.0036963074
2142   31   50        -0.0017012455
2143   32   50         0.0014783701
2144   33   50         0.0015742729
2145   38   50         0.0042770631
2146   39   50         0.0518221187
2147   48   50         0.0046390491
2148   49   50         0.2157807036
2149   50   50       -16.9580755327
2150 end_one_electron_integrals
2151 begin_two_electron_integrals
2152    1    1    1    1        0.1709525887
2153    2    1    1    1       -0.0000241362
2154    2    1    2    1        0.0221117768
2155    3    1    3    1        0.0499475025
2156    4    1    3    1        0.0000490899
2157    4    1    4    1        0.0499338579
2158    4    1    3    2        0.0181431539
2159    5    1    5    1        0.0020595633
2160    6    1    5    1        0.0000021480
2161    6    1    6    1        0.0020596329
2162    6    1    5    2        0.0000796715
2163    7    1    1    1        0.0089036104
2164    7    1    2    1       -0.0202505937
2165    7    1    7    1        0.0342801810
2166    7    1    2    2       -0.0088580328
2167    7    1    3    3        0.0121428326
2168    7    1    4    3        0.0000949779
2169    7    1    4    4       -0.0121674558
2170    7    1    5    5        0.0099989505
2171    7    1    6    5        0.0023963904
2172    7    1    6    6       -0.0100199830
2173    8    1    1    1        0.0202597321
2174    8    1    2    1        0.0088616859
2175    8    1    7    1       -0.0000075673
2176    8    1    8    1        0.0342451005
2177    8    1    2    2       -0.0202223565
2178    8    1    7    2       -0.0099256330
2179    8    1    3    3        0.0000496965
2180    8    1    4    3       -0.0121118837
2181    8    1    4    4       -0.0001432542
2182    8    1    5    5        0.0023455691
2183    8    1    6    5       -0.0099674663
2184    8    1    6    6       -0.0024307021
2185    8    1    7    7       -0.0041651275
2186    9    1    9    1        0.0019780694
2187    9    1    5    3       -0.0009324448
2188    9    1    6    3       -0.0001151274
2189    9    1    5    4       -0.0001153203
2190    9    1    6    4        0.0009334750
2191   10    1    9    1       -0.0000004229
2192   10    1   10    1        0.0019752624
2193   10    1    9    2       -0.0000954412
2194   10    1    5    3       -0.0001127924
2195   10    1    6    3        0.0009303601
2196   10    1    5    4        0.0009299166
2197   10    1    6    4        0.0001171319
2198   10    1    9    7       -0.0003472170
2199   10    1    9    8       -0.0000677417
2200   11    1    3    1       -0.0143015222
2201   11    1    4    1       -0.0065877796
2202   11    1   11    1        0.0201534735
2203   11    1    3    2        0.0065855182
2204   11    1    4    2       -0.0142652984
2205   11    1    7    3       -0.0048702005
2206   11    1    8    3       -0.0024577657
2207   11    1    7    4        0.0024433243
2208   11    1    8    4       -0.0048915884
2209   11    1    9    5        0.0041621811
2210   11    1   10    5        0.0015336915
2211   11    1    9    6       -0.0015241853
2212   11    1   10    6        0.0041792031
2213   12    1    3    1       -0.0065721586
2214   12    1    4    1        0.0143009336
2215   12    1   11    1       -0.0016972668
2216   12    1   12    1        0.0309228908
2217   12    1    3    2       -0.0142611846
2218   12    1    4    2       -0.0065766143
2219   12    1   11    2       -0.0004192785
2220   12    1    7    3        0.0104927994
2221   12    1    8    3       -0.0096852834
2222   12    1    7    4        0.0096843530
2223   12    1    8    4        0.0104717483
2224   12    1    9    5       -0.0076769169
2225   12    1   10    5        0.0088884643
2226   12    1    9    6       -0.0088886657
2227   12    1   10    6       -0.0076574729
2228   12    1   11    7       -0.0075428693
2229   12    1   11    8        0.0008113783
2230   13    1    5    1       -0.0008337610
2231   13    1    6    1       -0.0005092825
2232   13    1   13    1        0.0014052020
2233   13    1    5    2        0.0005089662
2234   13    1    6    2       -0.0008319672
2235   13    1    9    3        0.0004478193
2236   13    1   10    3        0.0002307731
2237   13    1    9    4       -0.0002298902
2238   13    1   10    4        0.0004497155
2239   13    1    7    5       -0.0004703451
2240   13    1    8    5       -0.0001769623
2241   13    1    7    6        0.0001762432
2242   13    1    8    6       -0.0004723177
2243   13    1   11    9        0.0000611210
2244   13    1   12    9        0.0005517781
2245   13    1   11   10        0.0005523755
2246   13    1   12   10       -0.0000608601
2247   14    1    5    1       -0.0005079383
2248   14    1    6    1        0.0008336902
2249   14    1   13    1       -0.0001510687
2250   14    1   14    1        0.0023748775
2251   14    1    5    2       -0.0008321745
2252   14    1    6    2       -0.0005086659
2253   14    1   13    2        0.0003927535
2254   14    1    9    3       -0.0009480627
2255   14    1   10    3        0.0008810231
2256   14    1    9    4       -0.0008820871
2257   14    1   10    4       -0.0009464072
2258   14    1    7    5        0.0008391085
2259   14    1    8    5       -0.0009813330
2260   14    1    7    6        0.0009824756
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49510   18   10    7    2        0.0018909162
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49512   18   10   15    2        0.0000216014
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49517   18   10   12    3        0.0117913185
49518   18   10    4    4        0.0000237676
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49520   18   10   12    4        0.0105581830
49521   18   10    5    5       -0.0000382871
49522   18   10    6    5       -0.0000125605
49523   18   10   13    5       -0.0128689043
49524   18   10   14    5        0.0113543674
49525   18   10    6    6        0.0000211407
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49527   18   10   14    6        0.0128743295
49528   18   10    7    7       -0.0000112146
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49530   18   10   15    7       -0.0152778264
49531   18   10   17    7        0.0000333782
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49644   21   10   19    1        0.0004105381
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49730   22   10   11    9        0.0001347347
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49923   25   10   19    3       -0.0006229074
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49927   25   10   13    4       -0.0001229307
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49929   25   10   19    4        0.0006067052
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50382   30   10   15    7       -0.0000912937
50383   30   10   17    7       -0.0032930830
50384   30   10   25    7        0.0011766555
50385   30   10   26    7       -0.0005009203
50386   30   10    8    8        0.0032872687
50387   30   10   15    8       -0.0003898216
50388   30   10   17    8        0.0009734058
50389   30   10   25    8        0.0004948161
50390   30   10   26    8        0.0011740186
50391   30   10    9    9       -0.0042684242
50392   30   10   10    9       -0.0016479421
50393   30   10   16    9       -0.0002007608
50394   30   10   18    9        0.0042970052
50395   30   10   23    9       -0.0005242706
50396   30   10   24    9       -0.0015530257
50397   30   10   30    9       -0.0000023405
50398   30   10   10   10        0.0042812419
50399   30   10   16   10       -0.0009037020
50400   30   10   18   10       -0.0012575147
50401   30   10   23   10        0.0015636321
50402   30   10   24   10       -0.0005226443
50403   30   10   30   10        0.0083760844
50404   30   10   11   11        0.0011257595
50405   30   10   12   11       -0.0003133163
50406   30   10   21   11       -0.0020326890
50407   30   10   22   11       -0.0006071360
50408   30   10   12   12       -0.0011130133
50409   30   10   21   12        0.0006019297
50410   30   10   22   12       -0.0020354090
50411   30   10   13   13        0.0016933666
50412   30   10   14   13       -0.0004486048
50413   30   10   19   13        0.0026093486
50414   30   10   20   13       -0.0008097222
50415   30   10   27   13        0.0051375232
50416   30   10   28   13        0.0014979983
50417   30   10   29   13       -0.0059586085
50418   30   10   14   14       -0.0016809450
50419   30   10   19   14       -0.0008043068
50420   30   10   20   14       -0.0026075078
50421   30   10   27   14        0.0019946099
50422   30   10   28   14       -0.0013449394
50423   30   10   29   14        0.0019817170
50424   30   10   15   15        0.0000049953
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50427   30   10   26   15       -0.0031749651
50428   30   10   16   16        0.0000025383
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50431   30   10   24   16       -0.0014573180
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50438   30   10   19   19       -0.0017002904
50439   30   10   20   19        0.0005138074
50440   30   10   27   19       -0.0041999319
50441   30   10   28   19        0.0000701490
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50443   30   10   20   20        0.0016978096
50444   30   10   27   20       -0.0009580864
50445   30   10   28   20       -0.0026982173
50446   30   10   29   20        0.0001892943
50447   30   10   21   21       -0.0008708685
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50450   30   10   23   23       -0.0032466957
50451   30   10   24   23        0.0010837895
50452   30   10   24   24        0.0032462536
50453   30   10   25   25        0.0017957411
50454   30   10   26   25       -0.0009185108
50455   30   10   26   26       -0.0017884188
50456   30   10   27   27       -0.0004459818
50457   30   10   28   27       -0.0003351439
50458   30   10   29   27        0.0023850935
50459   30   10   28   28        0.0004349793
50460   30   10   29   28       -0.0003553779
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50463   31   10    2    1       -0.0009692547
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50467   31   10   17    1       -0.0038729707
50468   31   10   25    1       -0.0059685275
50469   31   10   26    1        0.0000401308
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50471   31   10    7    2       -0.0001956611
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50473   31   10   15    2       -0.0027167529
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50475   31   10   25    2        0.0009662258
50476   31   10   26    2       -0.0016125378
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50481   31   10   21    3        0.0025560829
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50486   31   10   21    4       -0.0027102775
50487   31   10   22    4        0.0013636446
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50491   31   10   14    5       -0.0035822365
50492   31   10   19    5       -0.0038668851
50493   31   10   20    5       -0.0004431391
50494   31   10   27    5        0.0049324760
50495   31   10   28    5       -0.0011716298
50496   31   10   29    5        0.0026118054
50497   31   10    6    6       -0.0001156745
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50499   31   10   14    6       -0.0012632027
50500   31   10   19    6        0.0032015215
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50502   31   10   27    6       -0.0011281714
50503   31   10   28    6       -0.0049479414
50504   31   10   29    6       -0.0045286400
50505   31   10    7    7       -0.0012488176
50506   31   10    8    7        0.0032589088
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50509   31   10   25    7        0.0004964672
50510   31   10   26    7        0.0011579870
50511   31   10    8    8        0.0012505092
50512   31   10   15    8       -0.0000925769
50513   31   10   17    8       -0.0032715776
50514   31   10   25    8       -0.0011393859
50515   31   10   26    8        0.0004910816
50516   31   10    9    9       -0.0016468781
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50519   31   10   18    9        0.0012599307
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50522   31   10   30    9       -0.0009844273
50523   31   10   31    9       -0.0000017226
50524   31   10   10   10        0.0016487464
50525   31   10   16   10       -0.0002014247
50526   31   10   18   10        0.0042676381
50527   31   10   23   10        0.0005262607
50528   31   10   24   10        0.0015115121
50529   31   10   30   10        0.0000204822
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50531   31   10   11   11        0.0003163179
50532   31   10   12   11        0.0010983313
50533   31   10   21   11       -0.0006023780
50534   31   10   22   11        0.0020364253
50535   31   10   12   12       -0.0003129635
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50537   31   10   22   12       -0.0006059757
50538   31   10   13   13        0.0004516483
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50544   31   10   29   13       -0.0019771434
50545   31   10   14   14       -0.0004481686
50546   31   10   19   14        0.0025938901
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50548   31   10   27   14       -0.0050392939
50549   31   10   28   14       -0.0014495309
50550   31   10   29   14       -0.0059454791
50551   31   10   15   15        0.0000020990
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50555   31   10   16   16        0.0000015632
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50558   31   10   24   16        0.0045095054
50559   31   10   30   16       -0.0027726190
50560   31   10   17   17       -0.0000022254
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50563   31   10   18   18       -0.0000031318
50564   31   10   23   18       -0.0009004755
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50566   31   10   30   18        0.0026430525
50567   31   10   19   19       -0.0005166858
50568   31   10   20   19       -0.0016718561
50569   31   10   27   19       -0.0009678148
50570   31   10   28   19       -0.0026506164
50571   31   10   29   19       -0.0002241061
50572   31   10   20   20        0.0005121854
50573   31   10   27   20        0.0042040933
50574   31   10   28   20       -0.0000683376
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50576   31   10   21   21       -0.0002273063
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50578   31   10   22   22        0.0002256017
50579   31   10   23   23       -0.0010883967
50580   31   10   24   23       -0.0032229859
50581   31   10   30   23        0.0000162717
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50583   31   10   30   24       -0.0009130446
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50586   31   10   26   26       -0.0009178251
50587   31   10   27   27       -0.0003178052
50588   31   10   28   27        0.0004030709
50589   31   10   29   27        0.0003524748
50590   31   10   28   28        0.0002961378
50591   31   10   29   28        0.0024202702
50592   31   10   29   29        0.0000195997
50593   31   10   30   30       -0.0013592727
50594   32   10    1    1       -0.0000223465
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50599   32   10   17    1        0.0009532856
50600   32   10   25    1        0.0014692748
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50607   32   10   25    2       -0.0006931816
50608   32   10   26    2        0.0004257275
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50610   32   10    4    3       -0.0001281946
50611   32   10   11    3        0.0000053825
50612   32   10   12    3        0.0007736705
50613   32   10   21    3       -0.0005690271
50614   32   10   22    3        0.0004821101
50615   32   10    4    4        0.0001620515
50616   32   10   11    4       -0.0008519154
50617   32   10   12    4        0.0001795885
50618   32   10   21    4        0.0007978490
50619   32   10   22    4       -0.0005425810
50620   32   10    5    5       -0.0001777615
50621   32   10    6    5       -0.0001871273
50622   32   10   13    5        0.0000845549
50623   32   10   14    5        0.0009799264
50624   32   10   19    5        0.0009347374
50625   32   10   20    5        0.0007367238
50626   32   10   27    5       -0.0013404940
50627   32   10   28    5       -0.0000635432
50628   32   10   29    5       -0.0003373336
50629   32   10    6    6        0.0001470187
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50631   32   10   14    6        0.0003842837
50632   32   10   19    6       -0.0010167438
50633   32   10   20    6       -0.0006969857
50634   32   10   27    6       -0.0000679607
50635   32   10   28    6        0.0013402739
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50639   32   10   15    7       -0.0003699389
50640   32   10   17    7        0.0003014989
50641   32   10   25    7       -0.0004002125
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50645   32   10   17    8        0.0005718464
50646   32   10   25    8        0.0004019372
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50648   32   10    9    9        0.0006429125
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50650   32   10   16    9       -0.0005772314
50651   32   10   18    9       -0.0003999756
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50653   32   10   24    9        0.0005645357
50654   32   10   30    9        0.0004223952
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50656   32   10   32    9        0.0000015557
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50660   32   10   23   10       -0.0005666418
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50662   32   10   30   10       -0.0004669273
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50664   32   10   32   10        0.0019485945
50665   32   10   11   11       -0.0003165000
50666   32   10   12   11       -0.0003995964
50667   32   10   21   11        0.0000795233
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50670   32   10   21   12        0.0002457428
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50674   32   10   19   13       -0.0000632678
50675   32   10   20   13       -0.0002681955
50676   32   10   27   13       -0.0009900238
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50678   32   10   29   13        0.0010333023
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50680   32   10   19   14       -0.0002694789
50681   32   10   20   14        0.0000621767
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50683   32   10   28   14       -0.0000037131
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50685   32   10   15   15       -0.0000143600
50686   32   10   17   15        0.0000005541
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50688   32   10   26   15        0.0001874852
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50693   32   10   30   16        0.0015293318
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50695   32   10   17   17       -0.0000129654
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50699   32   10   23   18        0.0007845715
50700   32   10   24   18        0.0007128829
50701   32   10   30   18       -0.0003879635
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50706   32   10   28   19        0.0010709084
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50710   32   10   28   20        0.0008730680
50711   32   10   29   20       -0.0002413181
50712   32   10   21   21        0.0002506682
50713   32   10   22   21       -0.0003507135
50714   32   10   22   22       -0.0002772749
50715   32   10   23   23        0.0004196661
50716   32   10   24   23        0.0006666214
50717   32   10   30   23       -0.0001274375
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50719   32   10   24   24       -0.0004378102
50720   32   10   30   24       -0.0009147354
50721   32   10   31   24        0.0005179349
50722   32   10   25   25       -0.0003255571
50723   32   10   26   25       -0.0003521374
50724   32   10   26   26        0.0002992060
50725   32   10   27   27        0.0004296618
50726   32   10   28   27       -0.0002173257
50727   32   10   29   27        0.0005541099
50728   32   10   28   28       -0.0004550267
50729   32   10   29   28        0.0005927683
50730   32   10   29   29       -0.0000008926
50731   32   10   30   30       -0.0005355496
50732   32   10   31   30       -0.0000023945
50733   32   10   31   31        0.0005097231
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50735   33   10    2    1       -0.0000075441
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50738   33   10   15    1       -0.0003765871
50739   33   10   17    1       -0.0009666941
50740   33   10   25    1       -0.0007791223
50741   33   10   26    1        0.0003889483
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50744   33   10    8    2       -0.0001504329
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50746   33   10   17    2        0.0008248600
50747   33   10   25    2       -0.0013082305
50748   33   10   26    2       -0.0001390890
50749   33   10    3    3        0.0001277648
50750   33   10    4    3       -0.0001753481
50751   33   10   11    3       -0.0007424550
50752   33   10   12    3       -0.0000932916
50753   33   10   21    3        0.0005213716
50754   33   10   22    3        0.0005067146
50755   33   10    4    4       -0.0001355956
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50757   33   10   12    4       -0.0007735874
50758   33   10   21    4       -0.0005558142
50759   33   10   22    4       -0.0007106719
50760   33   10    5    5        0.0001864994
50761   33   10    6    5       -0.0001615408
50762   33   10   13    5       -0.0009417202
50763   33   10   14    5       -0.0000504252
50764   33   10   19    5       -0.0007978900
50765   33   10   20    5        0.0008399296
50766   33   10   27    5        0.0001774754
50767   33   10   28    5       -0.0012530793
50768   33   10   29    5        0.0012252737
50769   33   10    6    6       -0.0001944810
50770   33   10   13    6       -0.0002776552
50771   33   10   14    6       -0.0009954420
50772   33   10   19    6        0.0007054101
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50774   33   10   27    6       -0.0012470551
50775   33   10   28    6       -0.0001802045
50776   33   10   29    6        0.0001786831
50777   33   10    7    7        0.0005971077
50778   33   10    8    7        0.0005376124
50779   33   10   15    7        0.0003370682
50780   33   10   17    7        0.0004749299
50781   33   10   25    7       -0.0003697421
50782   33   10   26    7        0.0004067930
50783   33   10    8    8       -0.0006059165
50784   33   10   15    8        0.0003602268
50785   33   10   17    8       -0.0003371994
50786   33   10   25    8       -0.0004078902
50787   33   10   26    8       -0.0003696371
50788   33   10    9    9        0.0007684185
50789   33   10   10    9        0.0006956500
50790   33   10   16    9        0.0004977765
50791   33   10   18    9       -0.0006300081
50792   33   10   23    9        0.0005760099
50793   33   10   24    9        0.0005948607
50794   33   10   30    9       -0.0001646561
50795   33   10   31    9       -0.0004038651
50796   33   10   32    9       -0.0001093224
50797   33   10   33    9       -0.0000016517
50798   33   10   10   10       -0.0007777911
50799   33   10   16   10        0.0005521001
50800   33   10   18   10        0.0004475603
50801   33   10   23   10       -0.0005966567
50802   33   10   24   10        0.0005805591
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52022   40   10   38   17        0.0000220904
52023   40   10   39   17        0.0000047012
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52027   40   10   22   19       -0.0000687097
52028   40   10   36   19       -0.0004459494
52029   40   10   37   19       -0.0001389150
52030   40   10   21   20        0.0000688474
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52032   40   10   36   20        0.0001748242
52033   40   10   37   20       -0.0004962262
52034   40   10   27   21       -0.0005436574
52035   40   10   28   21        0.0000184859
52036   40   10   29   21       -0.0001006786
52037   40   10   34   21       -0.0000071240
52038   40   10   35   21        0.0000289361
52039   40   10   27   22        0.0000011505
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52050   40   10   32   25        0.0001154386
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52060   40   10   36   27       -0.0000249718
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52068   40   10   36   35        0.0000684642
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52079   41   10   33    1       -0.0001328188
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65675   25   13   23   11       -0.0001137897
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77512   35   15   15   14       -0.0000000446
77513   35   15   17   14       -0.0000001789
77514   35   15   25   14       -0.0000681815
77515   35   15   26   14        0.0000136819
77516   35   15   19   15       -0.0000000187
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123427   36   24   12   10        0.0008994018
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123436   36   24   31   11        0.0006712215
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130034   45   25   29    1       -0.0000041870
130035   45   25   34    1       -0.0000147023
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155087   33   31    6    6        0.0010159078
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155090   33   31   19    6       -0.0014119958
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155453   35   31   29   16        0.0000027197
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155458   35   31   19   18        0.0062465167
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155477   35   31   25   21       -0.0048142297
155478   35   31   26   21       -0.0033636222
155479   35   31   25   22        0.0029469901
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155481   35   31   27   23       -0.0039453686
155482   35   31   28   23        0.0039838551
155483   35   31   29   23       -0.0005773028
155484   35   31   34   23        0.0002215770
155485   35   31   35   23       -0.0002012022
155486   35   31   27   24       -0.0040069270
155487   35   31   28   24       -0.0039476075
155488   35   31   29   24        0.0018484201
155489   35   31   34   24       -0.0001983896
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155491   35   31   30   27       -0.0003191532
155492   35   31   31   27       -0.0039223163
155493   35   31   32   27        0.0006740924
155494   35   31   33   27       -0.0001422860
155495   35   31   30   28       -0.0067913254
155496   35   31   31   28        0.0008182462
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155498   35   31   33   28        0.0021479684
155499   35   31   30   29        0.0063240831
155500   35   31   31   29       -0.0048515835
155501   35   31   32   29        0.0006288670
155502   35   31   33   29       -0.0014341992
155503   35   31   34   30        0.0008864084
155504   35   31   35   30       -0.0000625996
155505   35   31   34   31       -0.0000002122
155506   35   31   35   31        0.0027287293
155507   35   31   34   32        0.0012666633
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155916   38   31   21   11       -0.0034986699
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191657   42   41   24   12       -0.0000107505
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191996   44   41   36    1       -0.0006084853
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191998   44   41   44    1       -0.0000269384
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192000   44   41    4    2       -0.0389402023
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192015   44   41   41    3        0.0010447545
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192017   44   41    8    4       -0.0387478750
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192021   44   41   26    4       -0.0017178025
192022   44   41   40    4       -0.0010420573
192023   44   41   41    4        0.0018029566
192024   44   41    9    5       -0.0336589690
192025   44   41   10    5       -0.0267026536
192026   44   41   16    5       -0.0000098282
192027   44   41   18    5       -0.0000167379
192028   44   41   23    5       -0.0012341969
192029   44   41   24    5       -0.0015926950
192030   44   41   30    5       -0.0011415812
192031   44   41   31    5        0.0002909807
192032   44   41   32    5       -0.0000130133
192033   44   41   33    5        0.0001867300
192034   44   41   38    5       -0.0019334030
192035   44   41   39    5        0.0014646565
192036   44   41    9    6       -0.0267303454
192037   44   41   10    6        0.0336571281
192038   44   41   16    6        0.0000306982
192039   44   41   18    6       -0.0000053582
192040   44   41   23    6        0.0015992825
192041   44   41   24    6       -0.0012239451
192042   44   41   30    6        0.0002890884
192043   44   41   31    6        0.0011360201
192044   44   41   32    6       -0.0002137261
192045   44   41   33    6        0.0000074941
192046   44   41   38    6       -0.0014648686
192047   44   41   39    6       -0.0019324070
192048   44   41   11    7       -0.0446004236
192049   44   41   12    7        0.0080238804
192050   44   41   21    7        0.0060264734
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192052   44   41   36    7        0.0029256538
192053   44   41   37    7        0.0010929444
192054   44   41   44    7        0.0000001530
192055   44   41   11    8       -0.0080266571
192056   44   41   12    8       -0.0445729497
192057   44   41   21    8        0.0010844730
192058   44   41   22    8       -0.0060039515
192059   44   41   36    8        0.0010883335
192060   44   41   37    8       -0.0029234839
192061   44   41   44    8       -0.0000026932
192062   44   41   13    9        0.0420267092
192063   44   41   14    9       -0.0074864203
192064   44   41   19    9        0.0057106065
192065   44   41   20    9       -0.0010355347
192066   44   41   27    9        0.0024530866
192067   44   41   28    9        0.0000618530
192068   44   41   29    9        0.0000088691
192069   44   41   34    9        0.0000071639
192070   44   41   35    9        0.0003589228
192071   44   41   42    9        0.0034540194
192072   44   41   43    9        0.0007258972
192073   44   41   13   10        0.0074909252
192074   44   41   14   10        0.0420030162
192075   44   41   19   10        0.0010543819
192076   44   41   20   10        0.0056883065
192077   44   41   27   10        0.0000574085
192078   44   41   28   10       -0.0024456765
192079   44   41   29   10       -0.0000097832
192080   44   41   34   10       -0.0003478084
192081   44   41   35   10        0.0000052410
192082   44   41   42   10        0.0007242820
192083   44   41   43   10       -0.0034512594
192084   44   41   15   11        0.0100330961
192085   44   41   17   11        0.0315154309
192086   44   41   25   11       -0.0067634066
192087   44   41   26   11        0.0015571297
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195453   47   42   39   33        0.0010128319
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197521   47   43   37    3        0.0002886469
197522   47   43   44    3       -0.0000964345
197523   47   43    4    4       -0.0027842982
197524   47   43   11    4        0.0022508492
197525   47   43   12    4        0.0031574489
197526   47   43   21    4       -0.0024603542
197527   47   43   22    4       -0.0014627434
197528   47   43   36    4        0.0002888748
197529   47   43   37    4        0.0006008754
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197544   47   43   45    5        0.0005226077
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197548   47   43   13    6        0.0019306284
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197550   47   43   19    6        0.0019509356
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197552   47   43   27    6       -0.0002259017
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197554   47   43   29    6        0.0002061212
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197557   47   43   42    6        0.0001983072
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197559   47   43   45    6        0.0004358396
197560   47   43   46    6       -0.0001821296
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197563   47   43    8    7       -0.0001836324
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197566   47   43   25    7       -0.0000073307
197567   47   43   26    7        0.0027806334
197568   47   43   40    7       -0.0002939130
197569   47   43   41    7        0.0001716266
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197571   47   43   15    8        0.0004529156
197572   47   43   17    8       -0.0033361354
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207156   50   50   41   17       -0.0000216627
207157   50   50   18   18        0.1369717776
207158   50   50   23   18        0.0003923588
207159   50   50   24   18        0.0052245877
207160   50   50   30   18        0.0000008670
207161   50   50   31   18       -0.0000040599
207162   50   50   32   18       -0.0000073384
207163   50   50   33   18        0.0000065459
207164   50   50   38   18       -0.0000660559
207165   50   50   39   18        0.0000015809
207166   50   50   48   18       -0.0014761841
207167   50   50   49   18        0.0000334897
207168   50   50   50   18       -0.0000413828
207169   50   50   19   19        0.1394363490
207170   50   50   20   19        0.0001935092
207171   50   50   27   19       -0.0041197524
207172   50   50   28   19       -0.0004344463
207173   50   50   29   19       -0.0000221790
207174   50   50   34   19       -0.0000264945
207175   50   50   35   19       -0.0002242127
207176   50   50   42   19        0.0020494349
207177   50   50   43   19        0.0000514481
207178   50   50   45   19       -0.0000026206
207179   50   50   46   19        0.0004031240
207180   50   50   47   19       -0.0021241879
207181   50   50   20   20        0.1346169259
207182   50   50   27   20       -0.0004343560
207183   50   50   28   20        0.0041244485
207184   50   50   29   20        0.0000174393
207185   50   50   34   20        0.0002116801
207186   50   50   35   20       -0.0000241434
207187   50   50   42   20        0.0000507987
207188   50   50   43   20       -0.0021013472
207189   50   50   45   20       -0.0000336308
207190   50   50   46   20        0.0021073100
207191   50   50   47   20        0.0004009874
207192   50   50   21   21        0.1403065756
207193   50   50   22   21       -0.0002335790
207194   50   50   36   21       -0.0043513565
207195   50   50   37   21       -0.0020617209
207196   50   50   44   21        0.0000132950
207197   50   50   22   22        0.1355240299
207198   50   50   36   22        0.0020729088
207199   50   50   37   22       -0.0043853294
207200   50   50   44   22        0.0000026161
207201   50   50   23   23        0.1358473242
207202   50   50   24   23        0.0000018905
207203   50   50   30   23       -0.0033592397
207204   50   50   31   23       -0.0014000279
207205   50   50   32   23        0.0006929679
207206   50   50   33   23        0.0007214715
207207   50   50   38   23       -0.0000033539
207208   50   50   39   23       -0.0019196589
207209   50   50   48   23       -0.0001062577
207210   50   50   49   23        0.0024443143
207211   50   50   50   23        0.0005038174
207212   50   50   24   24        0.1358506869
207213   50   50   30   24       -0.0014037771
207214   50   50   31   24        0.0033380843
207215   50   50   32   24       -0.0008299057
207216   50   50   33   24        0.0007267369
207217   50   50   38   24        0.0019226561
207218   50   50   39   24       -0.0000013629
207219   50   50   48   24       -0.0023068284
207220   50   50   49   24       -0.0001143405
207221   50   50   50   24       -0.0000380892
207222   50   50   25   25        0.1380657487
207223   50   50   26   25        0.0000046020
207224   50   50   40   25        0.0008548075
207225   50   50   41   25        0.0047516686
207226   50   50   26   26        0.1381027732
207227   50   50   40   26       -0.0047678107
207228   50   50   41   26        0.0008534542
207229   50   50   27   27        0.1349005665
207230   50   50   28   27       -0.0000223197
207231   50   50   29   27        0.0055278863
207232   50   50   34   27        0.0000748638
207233   50   50   35   27       -0.0013204008
207234   50   50   42   27       -0.0007650747
207235   50   50   43   27        0.0000574480
207236   50   50   45   27       -0.0000374155
207237   50   50   46   27        0.0003753480
207238   50   50   47   27       -0.0012676464
207239   50   50   28   28        0.1349104369
207240   50   50   29   28        0.0014751811
207241   50   50   34   28       -0.0013330298
207242   50   50   35   28       -0.0000737865
207243   50   50   42   28       -0.0000631558
207244   50   50   43   28       -0.0007464268
207245   50   50   45   28        0.0002032552
207246   50   50   46   28       -0.0012475117
207247   50   50   47   28       -0.0003680811
207248   50   50   29   29        0.1358117334
207249   50   50   34   29       -0.0000320003
207250   50   50   35   29       -0.0001699669
207251   50   50   42   29       -0.0000057089
207252   50   50   43   29       -0.0000029877
207253   50   50   45   29       -0.0000217439
207254   50   50   46   29        0.0000971516
207255   50   50   47   29       -0.0030862201
207256   50   50   30   30        0.1317851088
207257   50   50   31   30       -0.0019600651
207258   50   50   32   30        0.0009354869
207259   50   50   33   30       -0.0011812278
207260   50   50   38   30       -0.0005563925
207261   50   50   39   30        0.0010013864
207262   50   50   48   30       -0.0010742496
207263   50   50   49   30        0.0022529339
207264   50   50   50   30       -0.0003447678
207265   50   50   31   31        0.1383089762
207266   50   50   32   31       -0.0032349228
207267   50   50   33   31        0.0021255548
207268   50   50   38   31        0.0010839112
207269   50   50   39   31        0.0005822795
207270   50   50   48   31        0.0022406106
207271   50   50   49   31        0.0010523624
207272   50   50   50   31       -0.0001702570
207273   50   50   32   32        0.1235479121
207274   50   50   33   32        0.0024353620
207275   50   50   38   32        0.0017110111
207276   50   50   39   32        0.0021624507
207277   50   50   48   32       -0.0006596466
207278   50   50   49   32       -0.0006442217
207279   50   50   50   32        0.0000958251
207280   50   50   33   33        0.1234675338
207281   50   50   38   33       -0.0021640438
207282   50   50   39   33        0.0017388874
207283   50   50   48   33        0.0006789694
207284   50   50   49   33       -0.0005824940
207285   50   50   50   33        0.0000792273
207286   50   50   34   34        0.1224767463
207287   50   50   35   34       -0.0000002140
207288   50   50   42   34        0.0001537617
207289   50   50   43   34        0.0029883959
207290   50   50   45   34       -0.0039324445
207291   50   50   46   34       -0.0000126796
207292   50   50   47   34       -0.0000371708
207293   50   50   35   35        0.1224757886
207294   50   50   42   35        0.0030114343
207295   50   50   43   35       -0.0001583996
207296   50   50   45   35        0.0009119882
207297   50   50   46   35        0.0000379396
207298   50   50   47   35       -0.0000267598
207299   50   50   36   36        0.1381588755
207300   50   50   37   36       -0.0000108106
207301   50   50   44   36        0.0052139805
207302   50   50   37   37        0.1381632540
207303   50   50   44   37        0.0034506214
207304   50   50   38   38        0.1233863373
207305   50   50   39   38       -0.0000059853
207306   50   50   48   38        0.0028815010
207307   50   50   49   38        0.0001121529
207308   50   50   50   38       -0.0002845047
207309   50   50   39   39        0.1233507741
207310   50   50   48   39       -0.0001671984
207311   50   50   49   39        0.0023080180
207312   50   50   50   39       -0.0038006939
207313   50   50   40   40        0.1349942657
207314   50   50   41   40        0.0010145495
207315   50   50   41   41        0.1425669835
207316   50   50   42   42        0.1269414240
207317   50   50   43   42        0.0000449561
207318   50   50   45   42       -0.0000024434
207319   50   50   46   42       -0.0002399675
207320   50   50   47   42        0.0011662707
207321   50   50   43   43        0.1289891505
207322   50   50   45   43       -0.0000083924
207323   50   50   46   43        0.0009909394
207324   50   50   47   43        0.0002024051
207325   50   50   44   44        0.1396435422
207326   50   50   45   45        0.1371729313
207327   50   50   46   45        0.0004939961
207328   50   50   47   45        0.0000352197
207329   50   50   46   46        0.1427149565
207330   50   50   47   46       -0.0000117373
207331   50   50   47   47        0.1426916920
207332   50   50   48   48        0.1436214172
207333   50   50   49   48       -0.0000360427
207334   50   50   50   48       -0.0001137576
207335   50   50   49   49        0.1422145022
207336   50   50   50   49       -0.0051764478
207337   50   50   50   50        0.1398367662
207338 end_two_electron_integrals
207339 enrep_tce =    925.064895696271
207340  EHF(A)             =       410.94861227
207341  EHF(total)         =      -756.69129294
207342  Shift (HFtot-HFA)  =     -1167.63990521
207343 Cpu & wall time / sec          633.5          668.2
207344 T1-number-of-tasks                   544
207345
207346 t1 file size   =              544
207347 t1 file name   = ./c20_ring_ccpvdz_50_16_16.t1
207348 t1 file handle =       -998
207349 T2-number-of-boxes                376856
207350
207351 t2 file size   =           376856
207352 t2 file name   = ./c20_ring_ccpvdz_50_16_16.t2
207353 t2 file handle =       -996
207354
207355 CCSD iterations
207356 -----------------------------------------------------------------
207357 Iter          Residuum       Correlation     Cpu    Wall    V2*C2
207358 -----------------------------------------------------------------
207359    1   0.1151803080991  -0.3880059682775     0.6     0.8     0.0
207360    2   0.0452850475700  -0.4085133527541     0.5     0.6     0.0
207361    3   0.0229773899038  -0.4211409612419     0.5     0.6     0.0
207362    4   0.0134369961175  -0.4242009107595     0.5     0.6     0.0
207363    5   0.0082761145502  -0.4264312945106     0.5     0.6     0.0
207364 MICROCYCLE DIIS UPDATE:                     5                     5
207365    6   0.0028593281934  -0.4283714515687     0.5     0.6     0.0
207366    7   0.0016548671700  -0.4288392382619     0.5     0.6     0.0
207367    8   0.0010724980333  -0.4288381366050     0.5     0.6     0.0
207368    9   0.0007375891881  -0.4288671888070     0.5     0.6     0.0
207369   10   0.0005095357655  -0.4288918113945     0.5     0.6     0.0
207370 MICROCYCLE DIIS UPDATE:                    10                     5
207371   11   0.0001223154377  -0.4289264530792     0.5     0.6     0.0
207372   12   0.0000581095002  -0.4289523741186     0.5     0.6     0.0
207373   13   0.0000330934100  -0.4289612894755     0.5     0.6     0.0
207374   14   0.0000206334560  -0.4289645424190     0.5     0.6     0.0
207375   15   0.0000134067068  -0.4289662702997     0.5     0.6     0.0
207376 MICROCYCLE DIIS UPDATE:                    15                     5
207377   16   0.0000048978287  -0.4289681619346     0.5     0.6     0.0
207378   17   0.0000027638766  -0.4289687279840     0.5     0.6     0.0
207379   18   0.0000017833883  -0.4289687140151     0.5     0.6     0.0
207380   19   0.0000012205970  -0.4289687319882     0.5     0.6     0.0
207381   20   0.0000008442961  -0.4289687517468     0.5     0.6     0.0
207382 -----------------------------------------------------------------
207383 Iterations converged
207384 CCSD correlation energy / hartree =        -0.428968751746757
207385 CCSD total energy / hartree       =      -757.120261688821074
207386
207387 Singles contributions
207388
207389 Doubles contributions
207390 Ground state specification:
207391 exp(T)|Ref>~(1+T)|Ref>
207392 ------- a(p)+/a(q) strings ----------
207393
207394 singles norm
207395
207396 doubles norm
207397
207398 Reference string
207399   1.00000000000000      :(1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (6a)+ (7a)+ (8a)+ (9a)+
207400 (10a)+(11a)+(12a)+(13a)+(14a)+(15a)+(16a)+(1b)+ (2b)+ (3b)+ (4b)+ (5b)+ (6b)+
207401 (7b)+ (8b)+ (9b)+ (10b)+(11b)+(12b)+(13b)+(14b)+(15b)+(16b)+|0>
207402
207403 Singles strings
207404
207405 Doubles strings
207406 -------------------------------------
207407
207408 Task  times  cpu:       34.0s     wall:       38.8s
207409
207410
207411                                NWChem Input Module
207412                                -------------------
207413
207414
207415 Summary of allocated global arrays
207416-----------------------------------
207417  No active global arrays
207418
207419
207420
207421                         GA Statistics for process    0
207422                         ------------------------------
207423
207424       create   destroy   get      put      acc     scatter   gather  read&inc
207425calls: 3313     3313     3.37e+04 4939     4577        0        0     3374
207426number of processes/call -2.05e+14 6.65e+14 3.69e+13 0.00e+00 0.00e+00
207427bytes total:             1.87e+09 1.63e+08 1.03e+08 0.00e+00 0.00e+00 2.70e+04
207428bytes remote:            1.83e+09 1.53e+08 9.17e+07 0.00e+00 0.00e+00 0.00e+00
207429Max memory consumed for GA by this process: 29672520 bytes
207430
207431MA_summarize_allocated_blocks: starting scan ...
207432MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
207433MA usage statistics:
207434
207435        allocation statistics:
207436                                              heap           stack
207437                                              ----           -----
207438        current number of blocks                 0               0
207439        maximum number of blocks                16              33
207440        current total bytes                      0               0
207441        maximum total bytes                  80104        40253320
207442        maximum total K-bytes                   81           40254
207443        maximum total M-bytes                    1              41
207444
207445
207446                                     CITATION
207447                                     --------
207448                Please cite the following reference when publishing
207449                           results obtained with NWChem:
207450
207451                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
207452              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
207453                        E. Apra, T.L. Windus, W.A. de Jong
207454                 "NWChem: a comprehensive and scalable open-source
207455                  solution for large scale molecular simulations"
207456                      Comput. Phys. Commun. 181, 1477 (2010)
207457                           doi:10.1016/j.cpc.2010.04.018
207458
207459                                      AUTHORS
207460                                      -------
207461          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
207462       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
207463        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
207464    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
207465      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
207466            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
207467   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
207468        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
207469      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
207470    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
207471      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
207472      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
207473      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
207474      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
207475    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
207476     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
207477      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
207478      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
207479
207480 Total times  cpu:       36.9s     wall:       73.6s
207481
207482