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dichlorocarbene nwchem shared file io 2

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  1. argument 1 = dcc-singlet.nw
  2.  
  3.  
  4.  
  5. ============================== echo of input deck ==============================
  6. start dccsinglet
  7.  
  8. echo
  9.  
  10. print high
  11.  
  12. memory stack 3000 mb heap 200 mb global 3600 mb
  13.  
  14. charge 0
  15.  
  16. geometry units angstroms
  17. C -0.13183 0.72345 -0.07866
  18. Cl -1.15973 -0.55669 -0.69209
  19. Cl 1.24554 0.01838 0.74329
  20. symmetry c1
  21. end
  22.  
  23. basis spherical
  24. * library aug-cc-pvtz
  25. end
  26.  
  27. scf
  28. singlet
  29. uhf
  30. end
  31.  
  32. tce
  33. io sf
  34. ccsd
  35. end
  36.  
  37. task tce energy
  38. ================================================================================
  39.  
  40.  
  41.  
  42.  
  43.  
  44.  
  45. Northwest Computational Chemistry Package (NWChem) 6.3
  46. ------------------------------------------------------
  47.  
  48.  
  49. Environmental Molecular Sciences Laboratory
  50. Pacific Northwest National Laboratory
  51. Richland, WA 99352
  52.  
  53. Copyright (c) 1994-2013
  54. Pacific Northwest National Laboratory
  55. Battelle Memorial Institute
  56.  
  57. NWChem is an open-source computational chemistry package
  58. distributed under the terms of the
  59. Educational Community License (ECL) 2.0
  60. A copy of the license is included with this distribution
  61. in the LICENSE.TXT file
  62.  
  63. ACKNOWLEDGMENT
  64. --------------
  65.  
  66. This software and its documentation were developed at the
  67. EMSL at Pacific Northwest National Laboratory, a multiprogram
  68. national laboratory, operated for the U.S. Department of Energy
  69. by Battelle under Contract Number DE-AC05-76RL01830. Support
  70. for this work was provided by the Department of Energy Office
  71. of Biological and Environmental Research, Office of Basic
  72. Energy Sciences, and the Office of Advanced Scientific Computing.
  73.  
  74.  
  75. Job information
  76. ---------------
  77.  
  78. hostname = mbe-laptop
  79. program = nwchem
  80. date = Wed Jul 23 03:00:59 2014
  81.  
  82. compiled = Thu_Jul_10_17:38:10_2014
  83. source = /opt/science/nwchem/Nwchem-dev.revision25716-src.2014-06-09
  84. nwchem branch = Development
  85. nwchem revision = 25716
  86. ga revision = 10496
  87. input = dcc-singlet.nw
  88. prefix = dccsinglet.
  89. data base = ./dccsinglet.db
  90. status = startup
  91. nproc = 2
  92. time left = -1s
  93.  
  94.  
  95.  
  96. Memory information
  97. ------------------
  98.  
  99. heap = 26214398 doubles = 200.0 Mbytes
  100. stack = 393215995 doubles = 3000.0 Mbytes
  101. global = 471859200 doubles = 3600.0 Mbytes (distinct from heap & stack)
  102. total = 891289593 doubles = 6800.0 Mbytes
  103. verify = yes
  104. hardfail = no
  105.  
  106.  
  107. Directory information
  108. ---------------------
  109.  
  110. 0 permanent = .
  111. 0 scratch = .
  112.  
  113.  
  114.  
  115.  
  116. NWChem Input Module
  117. -------------------
  118.  
  119.  
  120.  
  121. Scaling coordinates for geometry "geometry" by 1.889725989
  122. (inverse scale = 0.529177249)
  123.  
  124. Turning off AUTOSYM since
  125. SYMMETRY directive was detected!
  126.  
  127. MOLECULAR POINT GROUP NUMBER = 1 SCHOENFLIES SYMBOL = C1
  128.  
  129. --------------- GROUP GENERATORS ---------------
  130.  
  131. 1 GENERATORS USED TO FORM THE GROUP
  132.  
  133. PT fold Rotoinversion Operator
  134. 1.000000 0.000000 0.000000 0.000000
  135. 0.000000 1.000000 0.000000 0.000000
  136. 0.000000 0.000000 1.000000 0.000000
  137.  
  138.  
  139. ---------- FULL LISTING OF GROUP ----------
  140.  
  141. MATRIX REPRESENTATIONS OF THE GROUP OPERATORS
  142.  
  143. EXCLUDING THE IDENTITY OPERATOR THERE ARE 1 OPERATORS IN THIS GROUP
  144.  
  145. pt fold Rotoinversion Operator
  146. 1.000000 0.000000 0.000000 0.000000
  147. 0.000000 1.000000 0.000000 0.000000
  148. 0.000000 0.000000 1.000000 0.000000
  149.  
  150.  
  151. <<< SYMMETRY OPERATION/ATOM MAPPING BUILT >>>
  152. Symmetry information
  153. --------------------
  154.  
  155. Group name C1
  156. Group number 1
  157. Group order 1
  158. No. of unique centers 3
  159.  
  160.  
  161.  
  162. Character table for group C1
  163.  
  164. 1e
  165. a 1.000
  166.  
  167. Symmetry unique atoms
  168.  
  169. 1 2 3
  170.  
  171. Mapping of centers
  172.  
  173.  
  174. Group operations
  175.  
  176.  
  177.  
  178. ------
  179. auto-z
  180. ------
  181. Imposing constraints: iter = 1 dqmax = 0.0D+00
  182.  
  183.  
  184. Geometry "geometry" -> ""
  185. -------------------------
  186.  
  187. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  188.  
  189. No. Tag Charge X Y Z
  190. ---- ---------------- ---------- -------------- -------------- --------------
  191. 1 C 6.0000 -0.14852475 0.84371425 -0.08862100
  192. 2 Cl 17.0000 -1.17642475 -0.43642575 -0.70205100
  193. 3 Cl 17.0000 1.22884525 0.13864425 0.73332900
  194.  
  195. Atomic Mass
  196. -----------
  197.  
  198. C 12.000000
  199. Cl 34.968850
  200.  
  201.  
  202. Effective nuclear repulsion energy (a.u.) 115.0874430866
  203.  
  204. Nuclear Dipole moment (a.u.)
  205. ----------------------------
  206. X Y Z
  207. ---------------- ---------------- ----------------
  208. 0.0000000000 -0.0000000000 0.0000000000
  209.  
  210.  
  211.  
  212. Z-matrix (autoz)
  213. --------
  214.  
  215. Units are Angstrom for bonds and degrees for angles
  216.  
  217. Type Name I J K L M Value
  218. ----------- -------- ----- ----- ----- ----- ----- ----------
  219. 1 Stretch 1 2 1.75261
  220. 2 Stretch 1 3 1.75211
  221. 3 Bend 2 1 3 109.34925
  222.  
  223.  
  224. XYZ format geometry
  225. -------------------
  226. 3
  227. geometry
  228. C -0.14852475 0.84371425 -0.08862100
  229. Cl -1.17642475 -0.43642575 -0.70205100
  230. Cl 1.22884525 0.13864425 0.73332900
  231.  
  232. ==============================================================================
  233. internuclear distances
  234. ------------------------------------------------------------------------------
  235. center one | center two | atomic units | angstroms
  236. ------------------------------------------------------------------------------
  237. 2 Cl | 1 C | 3.31195 | 1.75261
  238. 3 Cl | 1 C | 3.31100 | 1.75211
  239. ------------------------------------------------------------------------------
  240. number of included internuclear distances: 2
  241. ==============================================================================
  242.  
  243.  
  244.  
  245. ==============================================================================
  246. internuclear angles
  247. ------------------------------------------------------------------------------
  248. center 1 | center 2 | center 3 | degrees
  249. ------------------------------------------------------------------------------
  250. 2 Cl | 1 C | 3 Cl | 109.35
  251. ------------------------------------------------------------------------------
  252. number of included internuclear angles: 1
  253. ==============================================================================
  254.  
  255.  
  256.  
  257. library name resolved from: environment
  258. library file name is: </opt/science/nwchem/current/src/basis/libraries/>
  259.  
  260.  
  261.  
  262. Summary of "ao basis" -> "" (spherical)
  263. ------------------------------------------------------------------------------
  264. Tag Description Shells Functions and Types
  265. ---------------- ------------------------------ ------ ---------------------
  266. * aug-cc-pvtz on all atoms
  267.  
  268.  
  269. Basis "ao basis" -> "ao basis" (spherical)
  270. -----
  271. C (Carbon)
  272. ----------
  273. Exponent Coefficients
  274. -------------- ---------------------------------------------------------
  275. 1 S 8.23600000E+03 0.000531
  276. 1 S 1.23500000E+03 0.004108
  277. 1 S 2.80800000E+02 0.021087
  278. 1 S 7.92700000E+01 0.081853
  279. 1 S 2.55900000E+01 0.234817
  280. 1 S 8.99700000E+00 0.434401
  281. 1 S 3.31900000E+00 0.346129
  282. 1 S 3.64300000E-01 -0.008983
  283.  
  284. 2 S 8.23600000E+03 -0.000113
  285. 2 S 1.23500000E+03 -0.000878
  286. 2 S 2.80800000E+02 -0.004540
  287. 2 S 7.92700000E+01 -0.018133
  288. 2 S 2.55900000E+01 -0.055760
  289. 2 S 8.99700000E+00 -0.126895
  290. 2 S 3.31900000E+00 -0.170352
  291. 2 S 3.64300000E-01 0.598684
  292.  
  293. 3 S 9.05900000E-01 1.000000
  294.  
  295. 4 S 1.28500000E-01 1.000000
  296.  
  297. 5 S 4.40200000E-02 1.000000
  298.  
  299. 6 P 1.87100000E+01 0.014031
  300. 6 P 4.13300000E+00 0.086866
  301. 6 P 1.20000000E+00 0.290216
  302.  
  303. 7 P 3.82700000E-01 1.000000
  304.  
  305. 8 P 1.20900000E-01 1.000000
  306.  
  307. 9 P 3.56900000E-02 1.000000
  308.  
  309. 10 D 1.09700000E+00 1.000000
  310.  
  311. 11 D 3.18000000E-01 1.000000
  312.  
  313. 12 D 1.00000000E-01 1.000000
  314.  
  315. 13 F 7.61000000E-01 1.000000
  316.  
  317. 14 F 2.68000000E-01 1.000000
  318.  
  319. Cl (Chlorine)
  320. -------------
  321. Exponent Coefficients
  322. -------------- ---------------------------------------------------------
  323. 1 S 4.56100000E+05 0.000049
  324. 1 S 6.83300000E+04 0.000383
  325. 1 S 1.55500000E+04 0.002009
  326. 1 S 4.40500000E+03 0.008386
  327. 1 S 1.43900000E+03 0.029470
  328. 1 S 5.20400000E+02 0.087833
  329. 1 S 2.03100000E+02 0.211473
  330. 1 S 8.39600000E+01 0.365364
  331. 1 S 3.62000000E+01 0.340884
  332. 1 S 1.58300000E+01 0.102133
  333. 1 S 6.33400000E+00 0.003117
  334. 1 S 2.69400000E+00 0.001058
  335. 1 S 4.31300000E-01 0.000156
  336.  
  337. 2 S 4.56100000E+05 -0.000014
  338. 2 S 6.83300000E+04 -0.000107
  339. 2 S 1.55500000E+04 -0.000565
  340. 2 S 4.40500000E+03 -0.002361
  341. 2 S 1.43900000E+03 -0.008459
  342. 2 S 5.20400000E+02 -0.025964
  343. 2 S 2.03100000E+02 -0.068636
  344. 2 S 8.39600000E+01 -0.141874
  345. 2 S 3.62000000E+01 -0.199319
  346. 2 S 1.58300000E+01 -0.019566
  347. 2 S 6.33400000E+00 0.499741
  348. 2 S 2.69400000E+00 0.563736
  349. 2 S 4.31300000E-01 -0.008351
  350.  
  351. 3 S 4.56100000E+05 0.000004
  352. 3 S 6.83300000E+04 0.000032
  353. 3 S 1.55500000E+04 0.000171
  354. 3 S 4.40500000E+03 0.000714
  355. 3 S 1.43900000E+03 0.002567
  356. 3 S 5.20400000E+02 0.007886
  357. 3 S 2.03100000E+02 0.021087
  358. 3 S 8.39600000E+01 0.044226
  359. 3 S 3.62000000E+01 0.065167
  360. 3 S 1.58300000E+01 0.006030
  361. 3 S 6.33400000E+00 -0.206495
  362. 3 S 2.69400000E+00 -0.405871
  363. 3 S 4.31300000E-01 0.725661
  364.  
  365. 4 S 9.76800000E-01 1.000000
  366.  
  367. 5 S 1.62500000E-01 1.000000
  368.  
  369. 6 S 5.91000000E-02 1.000000
  370.  
  371. 7 P 6.63300000E+02 0.002404
  372. 7 P 1.56800000E+02 0.019215
  373. 7 P 4.99800000E+01 0.088510
  374. 7 P 1.84200000E+01 0.256020
  375. 7 P 7.24000000E+00 0.436927
  376. 7 P 2.92200000E+00 0.350334
  377. 7 P 3.81800000E-01 -0.004584
  378.  
  379. 8 P 6.63300000E+02 -0.000652
  380. 8 P 1.56800000E+02 -0.005194
  381. 8 P 4.99800000E+01 -0.024694
  382. 8 P 1.84200000E+01 -0.072817
  383. 8 P 7.24000000E+00 -0.134030
  384. 8 P 2.92200000E+00 -0.094774
  385. 8 P 3.81800000E-01 0.564667
  386.  
  387. 9 P 1.02200000E+00 1.000000
  388.  
  389. 10 P 1.30100000E-01 1.000000
  390.  
  391. 11 P 4.19000000E-02 1.000000
  392.  
  393. 12 D 1.04600000E+00 1.000000
  394.  
  395. 13 D 3.44000000E-01 1.000000
  396.  
  397. 14 D 1.35000000E-01 1.000000
  398.  
  399. 15 F 7.06000000E-01 1.000000
  400.  
  401. 16 F 3.12000000E-01 1.000000
  402.  
  403.  
  404.  
  405. Summary of "ao basis" -> "ao basis" (spherical)
  406. ------------------------------------------------------------------------------
  407. Tag Description Shells Functions and Types
  408. ---------------- ------------------------------ ------ ---------------------
  409. C aug-cc-pvtz 14 46 5s4p3d2f
  410. Cl aug-cc-pvtz 16 50 6s5p3d2f
  411.  
  412.  
  413.  
  414. Setting fock-build task_bf : -1
  415. maxquartet: 10000
  416. maxeri : 129600
  417. maxscr : 0
  418. intacc : 0.0D+00
  419. denscreen : T
  420. dentol : 1.0D-06
  421.  
  422. NWChem SCF Module
  423. -----------------
  424.  
  425.  
  426.  
  427. ao basis = "ao basis"
  428. functions = 146
  429. atoms = 3
  430. alpha electrons = 20
  431. beta electrons = 20
  432. charge = 0.00
  433. wavefunction = UHF
  434. input vectors = atomic
  435. output vectors = ./dccsinglet.movecs
  436. use symmetry = F
  437. symmetry adapt = F
  438.  
  439.  
  440. Summary of "ao basis" -> "ao basis" (spherical)
  441. ------------------------------------------------------------------------------
  442. Tag Description Shells Functions and Types
  443. ---------------- ------------------------------ ------ ---------------------
  444. C aug-cc-pvtz 14 46 5s4p3d2f
  445. Cl aug-cc-pvtz 16 50 6s5p3d2f
  446.  
  447.  
  448.  
  449.  
  450. Geometry "geometry" -> "geometry"
  451. ---------------------------------
  452.  
  453. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  454.  
  455. No. Tag Charge X Y Z
  456. ---- ---------------- ---------- -------------- -------------- --------------
  457. 1 C 6.0000 -0.14852475 0.84371425 -0.08862100
  458. 2 Cl 17.0000 -1.17642475 -0.43642575 -0.70205100
  459. 3 Cl 17.0000 1.22884525 0.13864425 0.73332900
  460.  
  461. Atomic Mass
  462. -----------
  463.  
  464. C 12.000000
  465. Cl 34.968850
  466.  
  467.  
  468. Effective nuclear repulsion energy (a.u.) 115.0874430866
  469.  
  470. Nuclear Dipole moment (a.u.)
  471. ----------------------------
  472. X Y Z
  473. ---------------- ---------------- ----------------
  474. 0.0000000000 -0.0000000000 0.0000000000
  475.  
  476.  
  477.  
  478. Z-matrix (autoz)
  479. --------
  480.  
  481. Units are Angstrom for bonds and degrees for angles
  482.  
  483. Type Name I J K L M Value
  484. ----------- -------- ----- ----- ----- ----- ----- ----------
  485. 1 Stretch 1 2 1.75261
  486. 2 Stretch 1 3 1.75211
  487. 3 Bend 2 1 3 109.34925
  488.  
  489.  
  490. Basis "ao basis" -> "ao basis" (spherical)
  491. -----
  492. C (Carbon)
  493. ----------
  494. Exponent Coefficients
  495. -------------- ---------------------------------------------------------
  496. 1 S 8.23600000E+03 0.000531
  497. 1 S 1.23500000E+03 0.004108
  498. 1 S 2.80800000E+02 0.021087
  499. 1 S 7.92700000E+01 0.081853
  500. 1 S 2.55900000E+01 0.234817
  501. 1 S 8.99700000E+00 0.434401
  502. 1 S 3.31900000E+00 0.346129
  503. 1 S 3.64300000E-01 -0.008983
  504.  
  505. 2 S 8.23600000E+03 -0.000113
  506. 2 S 1.23500000E+03 -0.000878
  507. 2 S 2.80800000E+02 -0.004540
  508. 2 S 7.92700000E+01 -0.018133
  509. 2 S 2.55900000E+01 -0.055760
  510. 2 S 8.99700000E+00 -0.126895
  511. 2 S 3.31900000E+00 -0.170352
  512. 2 S 3.64300000E-01 0.598684
  513.  
  514. 3 S 9.05900000E-01 1.000000
  515.  
  516. 4 S 1.28500000E-01 1.000000
  517.  
  518. 5 S 4.40200000E-02 1.000000
  519.  
  520. 6 P 1.87100000E+01 0.014031
  521. 6 P 4.13300000E+00 0.086866
  522. 6 P 1.20000000E+00 0.290216
  523.  
  524. 7 P 3.82700000E-01 1.000000
  525.  
  526. 8 P 1.20900000E-01 1.000000
  527.  
  528. 9 P 3.56900000E-02 1.000000
  529.  
  530. 10 D 1.09700000E+00 1.000000
  531.  
  532. 11 D 3.18000000E-01 1.000000
  533.  
  534. 12 D 1.00000000E-01 1.000000
  535.  
  536. 13 F 7.61000000E-01 1.000000
  537.  
  538. 14 F 2.68000000E-01 1.000000
  539.  
  540. Cl (Chlorine)
  541. -------------
  542. Exponent Coefficients
  543. -------------- ---------------------------------------------------------
  544. 1 S 4.56100000E+05 0.000049
  545. 1 S 6.83300000E+04 0.000383
  546. 1 S 1.55500000E+04 0.002009
  547. 1 S 4.40500000E+03 0.008386
  548. 1 S 1.43900000E+03 0.029470
  549. 1 S 5.20400000E+02 0.087833
  550. 1 S 2.03100000E+02 0.211473
  551. 1 S 8.39600000E+01 0.365364
  552. 1 S 3.62000000E+01 0.340884
  553. 1 S 1.58300000E+01 0.102133
  554. 1 S 6.33400000E+00 0.003117
  555. 1 S 2.69400000E+00 0.001058
  556. 1 S 4.31300000E-01 0.000156
  557.  
  558. 2 S 4.56100000E+05 -0.000014
  559. 2 S 6.83300000E+04 -0.000107
  560. 2 S 1.55500000E+04 -0.000565
  561. 2 S 4.40500000E+03 -0.002361
  562. 2 S 1.43900000E+03 -0.008459
  563. 2 S 5.20400000E+02 -0.025964
  564. 2 S 2.03100000E+02 -0.068636
  565. 2 S 8.39600000E+01 -0.141874
  566. 2 S 3.62000000E+01 -0.199319
  567. 2 S 1.58300000E+01 -0.019566
  568. 2 S 6.33400000E+00 0.499741
  569. 2 S 2.69400000E+00 0.563736
  570. 2 S 4.31300000E-01 -0.008351
  571.  
  572. 3 S 4.56100000E+05 0.000004
  573. 3 S 6.83300000E+04 0.000032
  574. 3 S 1.55500000E+04 0.000171
  575. 3 S 4.40500000E+03 0.000714
  576. 3 S 1.43900000E+03 0.002567
  577. 3 S 5.20400000E+02 0.007886
  578. 3 S 2.03100000E+02 0.021087
  579. 3 S 8.39600000E+01 0.044226
  580. 3 S 3.62000000E+01 0.065167
  581. 3 S 1.58300000E+01 0.006030
  582. 3 S 6.33400000E+00 -0.206495
  583. 3 S 2.69400000E+00 -0.405871
  584. 3 S 4.31300000E-01 0.725661
  585.  
  586. 4 S 9.76800000E-01 1.000000
  587.  
  588. 5 S 1.62500000E-01 1.000000
  589.  
  590. 6 S 5.91000000E-02 1.000000
  591.  
  592. 7 P 6.63300000E+02 0.002404
  593. 7 P 1.56800000E+02 0.019215
  594. 7 P 4.99800000E+01 0.088510
  595. 7 P 1.84200000E+01 0.256020
  596. 7 P 7.24000000E+00 0.436927
  597. 7 P 2.92200000E+00 0.350334
  598. 7 P 3.81800000E-01 -0.004584
  599.  
  600. 8 P 6.63300000E+02 -0.000652
  601. 8 P 1.56800000E+02 -0.005194
  602. 8 P 4.99800000E+01 -0.024694
  603. 8 P 1.84200000E+01 -0.072817
  604. 8 P 7.24000000E+00 -0.134030
  605. 8 P 2.92200000E+00 -0.094774
  606. 8 P 3.81800000E-01 0.564667
  607.  
  608. 9 P 1.02200000E+00 1.000000
  609.  
  610. 10 P 1.30100000E-01 1.000000
  611.  
  612. 11 P 4.19000000E-02 1.000000
  613.  
  614. 12 D 1.04600000E+00 1.000000
  615.  
  616. 13 D 3.44000000E-01 1.000000
  617.  
  618. 14 D 1.35000000E-01 1.000000
  619.  
  620. 15 F 7.06000000E-01 1.000000
  621.  
  622. 16 F 3.12000000E-01 1.000000
  623.  
  624.  
  625.  
  626. Basis function labels
  627. ---------------------
  628. No. Atm El Type
  629. --- --- -- ----
  630. 1 1 C s
  631. 2 1 C s
  632. 3 1 C s
  633. 4 1 C s
  634. 5 1 C s
  635. 6 1 C px
  636. 7 1 C py
  637. 8 1 C pz
  638. 9 1 C px
  639. 10 1 C py
  640. 11 1 C pz
  641. 12 1 C px
  642. 13 1 C py
  643. 14 1 C pz
  644. 15 1 C px
  645. 16 1 C py
  646. 17 1 C pz
  647. 18 1 C d -2
  648. 19 1 C d -1
  649. 20 1 C d 0
  650. 21 1 C d 1
  651. 22 1 C d 2
  652. 23 1 C d -2
  653. 24 1 C d -1
  654. 25 1 C d 0
  655. 26 1 C d 1
  656. 27 1 C d 2
  657. 28 1 C d -2
  658. 29 1 C d -1
  659. 30 1 C d 0
  660. 31 1 C d 1
  661. 32 1 C d 2
  662. 33 1 C f -3
  663. 34 1 C f -2
  664. 35 1 C f -1
  665. 36 1 C f 0
  666. 37 1 C f 1
  667. 38 1 C f 2
  668. 39 1 C f 3
  669. 40 1 C f -3
  670. 41 1 C f -2
  671. 42 1 C f -1
  672. 43 1 C f 0
  673. 44 1 C f 1
  674. 45 1 C f 2
  675. 46 1 C f 3
  676. 47 2 Cl s
  677. 48 2 Cl s
  678. 49 2 Cl s
  679. 50 2 Cl s
  680. 51 2 Cl s
  681. 52 2 Cl s
  682. 53 2 Cl px
  683. 54 2 Cl py
  684. 55 2 Cl pz
  685. 56 2 Cl px
  686. 57 2 Cl py
  687. 58 2 Cl pz
  688. 59 2 Cl px
  689. 60 2 Cl py
  690. 61 2 Cl pz
  691. 62 2 Cl px
  692. 63 2 Cl py
  693. 64 2 Cl pz
  694. 65 2 Cl px
  695. 66 2 Cl py
  696. 67 2 Cl pz
  697. 68 2 Cl d -2
  698. 69 2 Cl d -1
  699. 70 2 Cl d 0
  700. 71 2 Cl d 1
  701. 72 2 Cl d 2
  702. 73 2 Cl d -2
  703. 74 2 Cl d -1
  704. 75 2 Cl d 0
  705. 76 2 Cl d 1
  706. 77 2 Cl d 2
  707. 78 2 Cl d -2
  708. 79 2 Cl d -1
  709. 80 2 Cl d 0
  710. 81 2 Cl d 1
  711. 82 2 Cl d 2
  712. 83 2 Cl f -3
  713. 84 2 Cl f -2
  714. 85 2 Cl f -1
  715. 86 2 Cl f 0
  716. 87 2 Cl f 1
  717. 88 2 Cl f 2
  718. 89 2 Cl f 3
  719. 90 2 Cl f -3
  720. 91 2 Cl f -2
  721. 92 2 Cl f -1
  722. 93 2 Cl f 0
  723. 94 2 Cl f 1
  724. 95 2 Cl f 2
  725. 96 2 Cl f 3
  726. 97 3 Cl s
  727. 98 3 Cl s
  728. 99 3 Cl s
  729. 100 3 Cl s
  730. 101 3 Cl s
  731. 102 3 Cl s
  732. 103 3 Cl px
  733. 104 3 Cl py
  734. 105 3 Cl pz
  735. 106 3 Cl px
  736. 107 3 Cl py
  737. 108 3 Cl pz
  738. 109 3 Cl px
  739. 110 3 Cl py
  740. 111 3 Cl pz
  741. 112 3 Cl px
  742. 113 3 Cl py
  743. 114 3 Cl pz
  744. 115 3 Cl px
  745. 116 3 Cl py
  746. 117 3 Cl pz
  747. 118 3 Cl d -2
  748. 119 3 Cl d -1
  749. 120 3 Cl d 0
  750. 121 3 Cl d 1
  751. 122 3 Cl d 2
  752. 123 3 Cl d -2
  753. 124 3 Cl d -1
  754. 125 3 Cl d 0
  755. 126 3 Cl d 1
  756. 127 3 Cl d 2
  757. 128 3 Cl d -2
  758. 129 3 Cl d -1
  759. 130 3 Cl d 0
  760. 131 3 Cl d 1
  761. 132 3 Cl d 2
  762. 133 3 Cl f -3
  763. 134 3 Cl f -2
  764. 135 3 Cl f -1
  765. 136 3 Cl f 0
  766. 137 3 Cl f 1
  767. 138 3 Cl f 2
  768. 139 3 Cl f 3
  769. 140 3 Cl f -3
  770. 141 3 Cl f -2
  771. 142 3 Cl f -1
  772. 143 3 Cl f 0
  773. 144 3 Cl f 1
  774. 145 3 Cl f 2
  775. 146 3 Cl f 3
  776.  
  777. Schwarz integral screening summary
  778. ----------------------------------
  779.  
  780. No. of atom pairs = 6
  781. No. of shell pairs = 1081
  782.  
  783. Atomic screening
  784.  
  785. value no. value no. value no. value no.
  786. -------- ------ -------- ------ -------- ------ -------- ------
  787. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  788. 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0
  789. 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0
  790. 1.00D-02 0 1.00D-01 0 1.00D+00 4 1.00D+01 2
  791.  
  792.  
  793. Shell screening
  794.  
  795. value no. value no. value no. value no.
  796. -------- ------ -------- ------ -------- ------ -------- ------
  797. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  798. 1.00D-10 1 1.00D-09 0 1.00D-08 4 1.00D-07 7
  799. 1.00D-06 12 1.00D-05 25 1.00D-04 27 1.00D-03 49
  800. 1.00D-02 112 1.00D-01 558 1.00D+00 284 1.00D+01 2
  801.  
  802.  
  803.  
  804. Forming initial guess at 1.2s
  805.  
  806.  
  807. Superposition of Atomic Density Guess
  808. -------------------------------------
  809.  
  810. Sum of atomic energies: -956.64388342
  811.  
  812. Non-variational initial energy
  813. ------------------------------
  814.  
  815. Total energy = -957.064241
  816. 1-e energy = -1549.909212
  817. 2-e energy = 477.757528
  818. HOMO = -0.255865
  819. LUMO = -0.062333
  820.  
  821.  
  822. Setting fock-build task_bf : -1
  823. maxquartet: 10000
  824. maxeri : 129600
  825. maxscr : 0
  826. intacc : 0.0D+00
  827. denscreen : T
  828. dentol : 1.0D-06
  829.  
  830.  
  831. Wrote molecular orbitals to ./dccsinglet.movecs
  832.  
  833.  
  834. Starting SCF solution at 6.1s
  835.  
  836.  
  837.  
  838. ----------------------------------------------
  839. Quadratically convergent UHF
  840.  
  841. Convergence threshold : 1.000E-04
  842. Maximum no. of iterations : 30
  843. Integral*density screening: 1.000E-07
  844. ----------------------------------------------
  845.  
  846. 1: nuse= 2( 2.0) avail= 50000000Mb (out of 50000000Mb) on .
  847. 0: nuse= 2( 2.0) avail= 50000000Mb (out of 50000000Mb) on .
  848.  
  849. Integral file = ./dccsinglet.aoints.0
  850. Record size in doubles = 65536 No. of integs per rec = 43688
  851. Max. records in memory = 892 Max. records in file = 94999998
  852. No. of bits per label = 8 No. of bits per value = 64
  853.  
  854.  
  855. #quartets = 5.767D+05 #integrals = 5.688D+07 #direct = 0.0% #cached =100.0%
  856.  
  857.  
  858. File balance: exchanges= 1 moved= 48 time= 0.1
  859.  
  860.  
  861. iter energy gnorm gmax time
  862. ----- ------------------- --------- --------- --------
  863. 1 -956.7274369131 6.71D-01 1.14D-01 18.9
  864.  
  865. ----- linear solve (tol: 1.0E-02 prod-acc: 9.5E-10) -----
  866.  
  867. iter nbas rnorm rnorm-scal ratio time
  868. ---- ---- ----------- ----------- --------- -------
  869. uhf.F: in g_x = 1 0.67102284
  870. uhf.F: out g_x = 1 0.37990640
  871. uhf_hessv.F: g_x = 1 0.37990639650466862
  872. uhf_hessv.F: g_ax = 1 0.67102283848962863
  873. 1 1 6.8226E-14 1.0168E-13 0.0000 18.9
  874.  
  875. ----- Line search ------
  876.  
  877. step energy lsg num-lsg num-lsh lsrat time
  878. ------- ---------------- --------- --------- --------- ------- --------
  879. 0.0000 -956.72743691 -2.26D-01 0.00D+00 0.00D+00 0.0D+00 18.9
  880. 1.0000 -956.76102871 1.67D-01 1.63D-01 3.93D-01 7.4D-01 19.5
  881. 0.5746 -956.79514360 -6.03D-03 -6.46D-03 4.07D-01 2.7D-02 20.0
  882.  
  883. iter energy gnorm gmax time
  884. ----- ------------------- --------- --------- --------
  885. 2 -956.7951435958 1.68D-01 3.14D-02 20.0
  886.  
  887. ----- linear solve (tol: 1.0E-01 prod-acc: 2.4E-09) -----
  888.  
  889. iter nbas rnorm rnorm-scal ratio time
  890. ---- ---- ----------- ----------- --------- -------
  891. uhf.F: in g_x = 1 0.16839561
  892. uhf.F: out g_x = 1 0.08466862
  893. uhf_hessv.F: g_x = 1 8.4668615952479473E-002
  894. uhf_hessv.F: g_ax = 1 0.13796720744795329
  895. 1 1 7.2557E-02 4.3087E-01 0.0000 20.7
  896. uhf.F: in g_x = 1 0.07255680
  897. uhf.F: out g_x = 1 0.04763511
  898. uhf_hessv.F: g_x = 1 3.1743544680553841E-002
  899. uhf_hessv.F: g_ax = 1 0.11101513304766981
  900. 2 2 3.2924E-02 1.9552E-01 0.4538 21.2
  901. uhf.F: in g_x = 1 0.03292402
  902. uhf.F: out g_x = 1 0.02108905
  903. uhf_hessv.F: g_x = 1 1.2816356313760709E-002
  904. uhf_hessv.F: g_ax = 1 3.6847439678371084E-002
  905. 3 3 1.1431E-02 6.7881E-02 0.3472 21.8
  906.  
  907. ----- Line search ------
  908.  
  909. step energy lsg num-lsg num-lsh lsrat time
  910. ------- ---------------- --------- --------- --------- ------- --------
  911. 0.0000 -956.79514360 -2.26D-02 0.00D+00 0.00D+00 0.0D+00 21.8
  912. 1.0000 -956.80645287 2.75D-04 1.19D-04 2.29D-02 1.2D-02 22.4
  913.  
  914. iter energy gnorm gmax time
  915. ----- ------------------- --------- --------- --------
  916. 3 -956.8064528722 1.25D-02 2.01D-03 22.4
  917.  
  918. ----- linear solve (tol: 1.2E-02 prod-acc: 2.2E-11) -----
  919.  
  920. iter nbas rnorm rnorm-scal ratio time
  921. ---- ---- ----------- ----------- --------- -------
  922. uhf.F: in g_x = 1 0.01248862
  923. uhf.F: out g_x = 1 0.00487512
  924. uhf_hessv.F: g_x = 1 4.8751180663155428E-003
  925. uhf_hessv.F: g_ax = 1 1.0597490252009879E-002
  926. 1 1 3.7999E-03 3.0427E-01 0.0000 23.0
  927. uhf.F: in g_x = 1 0.00379995
  928. uhf.F: out g_x = 1 0.00185129
  929. uhf_hessv.F: g_x = 1 1.3422761558397670E-003
  930. uhf_hessv.F: g_ax = 1 5.0504597032725593E-003
  931. 2 2 1.2303E-03 9.8515E-02 0.3238 23.6
  932. uhf.F: in g_x = 1 0.00123032
  933. uhf.F: out g_x = 1 0.00069137
  934. uhf_hessv.F: g_x = 1 5.2658754744452614E-004
  935. uhf_hessv.F: g_ax = 1 1.4622510942069232E-003
  936. 3 3 5.2501E-04 4.2039E-02 0.4267 24.2
  937. uhf.F: in g_x = 1 0.00052501
  938. uhf.F: out g_x = 1 0.00034288
  939. uhf_hessv.F: g_x = 1 2.0630589352823602E-004
  940. uhf_hessv.F: g_ax = 1 9.0343746825597305E-004
  941. 4 4 1.9057E-04 1.5260E-02 0.3630 24.7
  942. uhf.F: in g_x = 1 0.00019057
  943. uhf.F: out g_x = 1 0.00010856
  944. uhf_hessv.F: g_x = 1 7.2171663717151237E-005
  945. uhf_hessv.F: g_ax = 1 2.2301317638025189E-004
  946. 5 5 6.3238E-05 5.0636E-03 0.3318 25.3
  947.  
  948. ----- Line search ------
  949.  
  950. step energy lsg num-lsg num-lsh lsrat time
  951. ------- ---------------- --------- --------- --------- ------- --------
  952. 0.0000 -956.80645287 -7.83D-05 0.00D+00 0.00D+00 0.0D+00 25.3
  953. 1.0000 -956.80649204 -7.95D-08 -7.48D-08 7.82D-05 1.0D-03 25.9
  954.  
  955. iter energy gnorm gmax time
  956. ----- ------------------- --------- --------- --------
  957. 4 -956.8064920446 6.80D-05 1.13D-05 25.9
  958.  
  959. Wrote molecular orbitals to ./dccsinglet.movecs
  960.  
  961.  
  962.  
  963. Final UHF results
  964. ------------------
  965.  
  966. Total SCF energy = -956.806492044583
  967. One electron energy = -1549.551335701061
  968. Two electron energy = 477.657400569892
  969. Nuclear repulsion energy = 115.087443086586
  970.  
  971. Sz = 0.0000
  972. Sz(Sz+1) = 0.0000
  973. S^2 = -0.0000
  974.  
  975. Time for solution = 20.9s
  976.  
  977.  
  978.  
  979. Integral screening statistics
  980. -----------------------------
  981.  
  982. Direct Fock builds = 2
  983. Atom quartets computed = 0 ( 0.00%)
  984. Shell quartets rejected = 0 ( 0.00%)
  985. Shell quartets computed = 0 ( 0.00%)
  986.  
  987. Final alpha eigenvalues
  988. -----------------------
  989.  
  990. 1
  991. 1 -104.8856
  992. 2 -104.8855
  993. 3 -11.4258
  994. 4 -10.6096
  995. 5 -10.6095
  996. 6 -8.0760
  997. 7 -8.0759
  998. 8 -8.0746
  999. 9 -8.0745
  1000. 10 -8.0740
  1001. 11 -8.0739
  1002. 12 -1.2150
  1003. 13 -1.1251
  1004. 14 -0.8090
  1005. 15 -0.6108
  1006. 16 -0.5775
  1007. 17 -0.5496
  1008. 18 -0.4866
  1009. 19 -0.4715
  1010. 20 -0.4082
  1011. 21 0.0203
  1012. 22 0.0591
  1013. 23 0.0656
  1014. 24 0.0899
  1015. 25 0.0987
  1016. 26 0.1091
  1017. 27 0.1195
  1018. 28 0.1302
  1019. 29 0.1306
  1020. 30 0.1398
  1021. 31 0.1587
  1022. 32 0.1920
  1023. 33 0.2093
  1024. 34 0.2409
  1025. 35 0.2584
  1026. 36 0.2907
  1027. 37 0.3132
  1028. 38 0.3284
  1029. 39 0.3547
  1030. 40 0.3895
  1031. 41 0.4005
  1032. 42 0.4055
  1033. 43 0.4170
  1034. 44 0.4456
  1035. 45 0.4529
  1036. 46 0.4662
  1037. 47 0.4813
  1038. 48 0.4817
  1039. 49 0.5186
  1040. 50 0.5471
  1041. 51 0.5592
  1042. 52 0.5959
  1043. 53 0.6887
  1044. 54 0.6975
  1045. 55 0.7176
  1046. 56 0.7193
  1047. 57 0.7496
  1048. 58 0.7791
  1049. 59 0.8221
  1050. 60 0.8315
  1051. 61 0.8546
  1052. 62 0.8628
  1053. 63 0.8807
  1054. 64 0.8857
  1055. 65 0.9158
  1056. 66 0.9165
  1057. 67 0.9261
  1058. 68 0.9477
  1059. 69 1.0254
  1060. 70 1.0461
  1061. 71 1.0784
  1062. 72 1.1198
  1063. 73 1.1239
  1064. 74 1.1319
  1065. 75 1.1485
  1066. 76 1.1630
  1067. 77 1.2137
  1068. 78 1.2227
  1069. 79 1.2251
  1070. 80 1.2408
  1071. 81 1.3116
  1072. 82 1.4338
  1073. 83 1.4352
  1074. 84 1.4749
  1075. 85 1.5054
  1076. 86 1.5097
  1077. 87 1.5123
  1078. 88 1.6142
  1079. 89 1.6202
  1080. 90 1.6385
  1081. 91 1.6621
  1082. 92 1.7189
  1083. 93 1.7340
  1084. 94 1.8232
  1085. 95 1.8399
  1086. 96 1.8887
  1087. 97 1.8978
  1088. 98 1.9764
  1089. 99 2.3987
  1090. 100 2.5161
  1091. 101 2.5320
  1092. 102 2.5346
  1093. 103 2.5357
  1094. 104 2.5361
  1095. 105 2.5794
  1096. 106 2.5895
  1097. 107 2.5957
  1098. 108 2.6061
  1099. 109 2.6894
  1100. 110 2.6960
  1101. 111 2.7519
  1102. 112 2.8378
  1103. 113 2.8456
  1104. 114 2.9149
  1105. 115 2.9581
  1106. 116 2.9689
  1107. 117 2.9762
  1108. 118 2.9825
  1109. 119 3.0143
  1110. 120 3.0310
  1111. 121 3.0347
  1112. 122 3.0688
  1113. 123 3.0860
  1114. 124 3.0883
  1115. 125 3.1037
  1116. 126 3.1221
  1117. 127 3.1784
  1118. 128 3.2763
  1119. 129 3.3506
  1120. 130 3.5749
  1121. 131 3.5919
  1122. 132 3.5997
  1123. 133 3.6086
  1124. 134 3.6236
  1125. 135 3.7130
  1126. 136 3.7270
  1127. 137 3.8319
  1128. 138 3.8600
  1129. 139 3.9528
  1130. 140 4.0657
  1131. 141 4.0816
  1132. 142 4.3466
  1133. 143 4.6729
  1134. 144 6.6122
  1135. 145 7.0733
  1136. 146 7.8291
  1137.  
  1138. Final beta eigenvalues
  1139. ----------------------
  1140.  
  1141. 1
  1142. 1 -104.8856
  1143. 2 -104.8855
  1144. 3 -11.4258
  1145. 4 -10.6096
  1146. 5 -10.6095
  1147. 6 -8.0760
  1148. 7 -8.0759
  1149. 8 -8.0746
  1150. 9 -8.0745
  1151. 10 -8.0740
  1152. 11 -8.0739
  1153. 12 -1.2150
  1154. 13 -1.1251
  1155. 14 -0.8090
  1156. 15 -0.6108
  1157. 16 -0.5775
  1158. 17 -0.5496
  1159. 18 -0.4866
  1160. 19 -0.4715
  1161. 20 -0.4082
  1162. 21 0.0203
  1163. 22 0.0591
  1164. 23 0.0656
  1165. 24 0.0899
  1166. 25 0.0987
  1167. 26 0.1091
  1168. 27 0.1195
  1169. 28 0.1302
  1170. 29 0.1306
  1171. 30 0.1398
  1172. 31 0.1587
  1173. 32 0.1920
  1174. 33 0.2093
  1175. 34 0.2409
  1176. 35 0.2584
  1177. 36 0.2907
  1178. 37 0.3132
  1179. 38 0.3284
  1180. 39 0.3547
  1181. 40 0.3895
  1182. 41 0.4005
  1183. 42 0.4055
  1184. 43 0.4170
  1185. 44 0.4456
  1186. 45 0.4529
  1187. 46 0.4662
  1188. 47 0.4813
  1189. 48 0.4817
  1190. 49 0.5186
  1191. 50 0.5471
  1192. 51 0.5592
  1193. 52 0.5959
  1194. 53 0.6887
  1195. 54 0.6975
  1196. 55 0.7176
  1197. 56 0.7193
  1198. 57 0.7496
  1199. 58 0.7791
  1200. 59 0.8221
  1201. 60 0.8315
  1202. 61 0.8546
  1203. 62 0.8628
  1204. 63 0.8807
  1205. 64 0.8857
  1206. 65 0.9158
  1207. 66 0.9165
  1208. 67 0.9261
  1209. 68 0.9477
  1210. 69 1.0254
  1211. 70 1.0461
  1212. 71 1.0784
  1213. 72 1.1198
  1214. 73 1.1239
  1215. 74 1.1319
  1216. 75 1.1485
  1217. 76 1.1630
  1218. 77 1.2137
  1219. 78 1.2227
  1220. 79 1.2251
  1221. 80 1.2408
  1222. 81 1.3116
  1223. 82 1.4338
  1224. 83 1.4352
  1225. 84 1.4749
  1226. 85 1.5054
  1227. 86 1.5097
  1228. 87 1.5123
  1229. 88 1.6142
  1230. 89 1.6202
  1231. 90 1.6385
  1232. 91 1.6621
  1233. 92 1.7189
  1234. 93 1.7340
  1235. 94 1.8232
  1236. 95 1.8399
  1237. 96 1.8887
  1238. 97 1.8978
  1239. 98 1.9764
  1240. 99 2.3987
  1241. 100 2.5161
  1242. 101 2.5320
  1243. 102 2.5346
  1244. 103 2.5357
  1245. 104 2.5361
  1246. 105 2.5794
  1247. 106 2.5895
  1248. 107 2.5957
  1249. 108 2.6061
  1250. 109 2.6894
  1251. 110 2.6960
  1252. 111 2.7519
  1253. 112 2.8378
  1254. 113 2.8456
  1255. 114 2.9149
  1256. 115 2.9581
  1257. 116 2.9689
  1258. 117 2.9762
  1259. 118 2.9825
  1260. 119 3.0143
  1261. 120 3.0310
  1262. 121 3.0347
  1263. 122 3.0688
  1264. 123 3.0860
  1265. 124 3.0883
  1266. 125 3.1037
  1267. 126 3.1221
  1268. 127 3.1784
  1269. 128 3.2763
  1270. 129 3.3506
  1271. 130 3.5749
  1272. 131 3.5919
  1273. 132 3.5997
  1274. 133 3.6086
  1275. 134 3.6236
  1276. 135 3.7130
  1277. 136 3.7270
  1278. 137 3.8319
  1279. 138 3.8600
  1280. 139 3.9528
  1281. 140 4.0657
  1282. 141 4.0816
  1283. 142 4.3466
  1284. 143 4.6729
  1285. 144 6.6122
  1286. 145 7.0733
  1287. 146 7.8291
  1288.  
  1289. UHF Final Alpha Molecular Orbital Analysis
  1290. ------------------------------------------
  1291.  
  1292. Vector 11 Occ=1.000000D+00 E=-8.073932D+00
  1293. MO Center= -1.2D+00, -4.4D-01, -7.0D-01, r^2= 6.1D-02
  1294. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1295. ----- ------------ --------------- ----- ------------ ---------------
  1296. 54 -0.662034 2 Cl py 53 0.610687 2 Cl px
  1297. 55 0.364453 2 Cl pz
  1298.  
  1299. Vector 12 Occ=1.000000D+00 E=-1.214973D+00
  1300. MO Center= -1.4D-02, 9.0D-02, -8.1D-03, r^2= 1.9D+00
  1301. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1302. ----- ------------ --------------- ----- ------------ ---------------
  1303. 49 0.367170 2 Cl s 99 0.368161 3 Cl s
  1304. 2 0.244108 1 C s 51 0.200479 2 Cl s
  1305. 101 0.200982 3 Cl s
  1306.  
  1307. Vector 13 Occ=1.000000D+00 E=-1.125095D+00
  1308. MO Center= 4.2D-03, -3.8D-02, 2.5D-03, r^2= 2.6D+00
  1309. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1310. ----- ------------ --------------- ----- ------------ ---------------
  1311. 49 0.435653 2 Cl s 99 -0.434742 3 Cl s
  1312. 51 0.257724 2 Cl s 101 -0.257169 3 Cl s
  1313.  
  1314. Vector 14 Occ=1.000000D+00 E=-8.089762D-01
  1315. MO Center= -2.4D-02, 1.4D-01, -1.4D-02, r^2= 2.8D+00
  1316. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1317. ----- ------------ --------------- ----- ------------ ---------------
  1318. 2 0.404119 1 C s 4 0.274134 1 C s
  1319. 49 -0.247291 2 Cl s 99 -0.247493 3 Cl s
  1320. 51 -0.225419 2 Cl s 101 -0.225638 3 Cl s
  1321. 106 -0.164551 3 Cl px
  1322.  
  1323. Vector 15 Occ=1.000000D+00 E=-6.108046D-01
  1324. MO Center= -2.5D-03, 1.2D-02, -1.5D-03, r^2= 2.8D+00
  1325. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1326. ----- ------------ --------------- ----- ------------ ---------------
  1327. 57 0.303897 2 Cl py 107 -0.223474 3 Cl py
  1328. 106 0.215173 3 Cl px 9 -0.207802 1 C px
  1329.  
  1330. Vector 16 Occ=1.000000D+00 E=-5.774670D-01
  1331. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 2.8D+00
  1332. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1333. ----- ------------ --------------- ----- ------------ ---------------
  1334. 107 -0.266416 3 Cl py 56 0.254623 2 Cl px
  1335. 4 -0.185040 1 C s 10 -0.182296 1 C py
  1336. 106 -0.179519 3 Cl px 57 -0.162651 2 Cl py
  1337. 58 0.151946 2 Cl pz
  1338.  
  1339. Vector 17 Occ=1.000000D+00 E=-5.496067D-01
  1340. MO Center= 3.5D-03, -7.5D-03, 2.1D-03, r^2= 2.8D+00
  1341. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1342. ----- ------------ --------------- ----- ------------ ---------------
  1343. 58 0.316026 2 Cl pz 108 0.316722 3 Cl pz
  1344. 56 -0.188593 2 Cl px 106 -0.189008 3 Cl px
  1345. 64 0.167822 2 Cl pz 114 0.168191 3 Cl pz
  1346.  
  1347. Vector 18 Occ=1.000000D+00 E=-4.866170D-01
  1348. MO Center= 1.9D-02, -1.2D-01, 1.1D-02, r^2= 3.2D+00
  1349. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1350. ----- ------------ --------------- ----- ------------ ---------------
  1351. 58 0.352227 2 Cl pz 108 -0.351580 3 Cl pz
  1352. 56 -0.210196 2 Cl px 64 0.211210 2 Cl pz
  1353. 106 0.209811 3 Cl px 114 -0.210833 3 Cl pz
  1354. 61 0.156218 2 Cl pz 111 -0.155933 3 Cl pz
  1355.  
  1356. Vector 19 Occ=1.000000D+00 E=-4.715084D-01
  1357. MO Center= 1.5D-02, -9.3D-02, 8.8D-03, r^2= 3.3D+00
  1358. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1359. ----- ------------ --------------- ----- ------------ ---------------
  1360. 107 0.331180 3 Cl py 56 0.320782 2 Cl px
  1361. 106 0.226766 3 Cl px 113 0.206394 3 Cl py
  1362. 57 -0.200648 2 Cl py 62 0.192435 2 Cl px
  1363. 58 0.191426 2 Cl pz
  1364.  
  1365. Vector 20 Occ=1.000000D+00 E=-4.081852D-01
  1366. MO Center= -9.3D-02, 5.3D-01, -5.6D-02, r^2= 2.6D+00
  1367. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1368. ----- ------------ --------------- ----- ------------ ---------------
  1369. 4 0.379160 1 C s 57 -0.304116 2 Cl py
  1370. 107 -0.288823 3 Cl py 10 0.284254 1 C py
  1371. 2 0.250703 1 C s 63 -0.221681 2 Cl py
  1372. 113 -0.217266 3 Cl py 7 0.211064 1 C py
  1373. 13 0.181111 1 C py
  1374.  
  1375. Vector 21 Occ=0.000000D+00 E= 2.032986D-02
  1376. MO Center= -1.1D-01, 6.3D-01, -6.6D-02, r^2= 3.2D+00
  1377. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1378. ----- ------------ --------------- ----- ------------ ---------------
  1379. 17 0.499357 1 C pz 14 0.404465 1 C pz
  1380. 11 0.314613 1 C pz 15 -0.298013 1 C px
  1381. 67 -0.254894 2 Cl pz 117 -0.255134 3 Cl pz
  1382. 12 -0.241409 1 C px 8 0.215992 1 C pz
  1383. 9 -0.187750 1 C px 64 -0.180309 2 Cl pz
  1384.  
  1385. Vector 22 Occ=0.000000D+00 E= 5.905743D-02
  1386. MO Center= 2.4D-01, -1.3D+00, 1.4D-01, r^2= 1.6D+01
  1387. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1388. ----- ------------ --------------- ----- ------------ ---------------
  1389. 5 7.048303 1 C s 52 -3.920143 2 Cl s
  1390. 102 -3.934430 3 Cl s 4 2.205674 1 C s
  1391. 16 -1.609213 1 C py 115 1.144000 3 Cl px
  1392. 13 -1.111921 1 C py 66 -0.981798 2 Cl py
  1393. 65 -0.879531 2 Cl px 117 0.682716 3 Cl pz
  1394.  
  1395. Vector 23 Occ=0.000000D+00 E= 6.556339D-02
  1396. MO Center= 2.2D-03, -4.8D-02, 1.3D-03, r^2= 2.0D+01
  1397. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1398. ----- ------------ --------------- ----- ------------ ---------------
  1399. 52 3.744780 2 Cl s 102 -3.732338 3 Cl s
  1400. 15 1.859834 1 C px 12 1.434361 1 C px
  1401. 17 1.109878 1 C pz 66 1.001258 2 Cl py
  1402. 115 0.998438 3 Cl px 14 0.855966 1 C pz
  1403. 112 0.755194 3 Cl px 65 0.721979 2 Cl px
  1404.  
  1405. Vector 24 Occ=0.000000D+00 E= 8.991328D-02
  1406. MO Center= -4.6D-01, 2.6D+00, -2.7D-01, r^2= 6.9D+00
  1407. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1408. ----- ------------ --------------- ----- ------------ ---------------
  1409. 16 1.319901 1 C py 5 1.204156 1 C s
  1410. 116 -0.380929 3 Cl py 66 -0.376654 2 Cl py
  1411. 32 0.293231 1 C d 2 51 -0.292983 2 Cl s
  1412. 101 -0.292967 3 Cl s 13 -0.232917 1 C py
  1413. 15 -0.232894 1 C px 113 -0.217913 3 Cl py
  1414.  
  1415. Vector 25 Occ=0.000000D+00 E= 9.874076D-02
  1416. MO Center= -1.2D-01, 6.9D-01, -7.2D-02, r^2= 1.2D+01
  1417. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1418. ----- ------------ --------------- ----- ------------ ---------------
  1419. 17 0.903550 1 C pz 15 -0.539197 1 C px
  1420. 14 -0.297109 1 C pz 12 0.177321 1 C px
  1421. 64 -0.175314 2 Cl pz 114 -0.175323 3 Cl pz
  1422.  
  1423. Vector 26 Occ=0.000000D+00 E= 1.091216D-01
  1424. MO Center= 2.8D-02, -1.6D-01, 1.7D-02, r^2= 1.2D+01
  1425. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1426. ----- ------------ --------------- ----- ------------ ---------------
  1427. 5 3.155906 1 C s 52 -2.103104 2 Cl s
  1428. 102 -2.102796 3 Cl s 16 -1.449641 1 C py
  1429. 4 0.472990 1 C s 13 -0.421234 1 C py
  1430. 112 0.378129 3 Cl px 65 0.369835 2 Cl px
  1431. 115 -0.365607 3 Cl px 31 -0.346037 1 C d 1
  1432.  
  1433. Vector 27 Occ=0.000000D+00 E= 1.194992D-01
  1434. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 1.6D+01
  1435. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1436. ----- ------------ --------------- ----- ------------ ---------------
  1437. 15 1.634605 1 C px 52 1.275610 2 Cl s
  1438. 102 -1.280720 3 Cl s 17 0.975404 1 C pz
  1439. 66 -0.782724 2 Cl py 12 0.760796 1 C px
  1440. 51 0.673405 2 Cl s 101 -0.675192 3 Cl s
  1441. 115 -0.667584 3 Cl px 28 -0.613886 1 C d -2
  1442.  
  1443. Vector 28 Occ=0.000000D+00 E= 1.302269D-01
  1444. MO Center= 4.3D-02, -2.4D-01, 2.6D-02, r^2= 1.6D+01
  1445. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1446. ----- ------------ --------------- ----- ------------ ---------------
  1447. 67 1.207837 2 Cl pz 117 -1.209357 3 Cl pz
  1448. 65 -0.720148 2 Cl px 115 0.721522 3 Cl px
  1449. 30 0.275558 1 C d 0 31 -0.171627 1 C d 1
  1450. 32 -0.158612 1 C d 2 64 -0.152275 2 Cl pz
  1451. 114 0.152124 3 Cl pz
  1452.  
  1453. Vector 29 Occ=0.000000D+00 E= 1.306368D-01
  1454. MO Center= -4.6D-02, 2.5D-01, -2.8D-02, r^2= 1.5D+01
  1455. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1456. ----- ------------ --------------- ----- ------------ ---------------
  1457. 16 -2.454050 1 C py 5 2.248907 1 C s
  1458. 116 1.372578 3 Cl py 52 -1.339115 2 Cl s
  1459. 102 -1.336951 3 Cl s 66 1.183991 2 Cl py
  1460. 13 -0.852689 1 C py 65 -0.620522 2 Cl px
  1461. 32 -0.502397 1 C d 2 15 0.430482 1 C px
  1462.  
  1463. Vector 30 Occ=0.000000D+00 E= 1.397697D-01
  1464. MO Center= -3.7D-02, 2.0D-01, -2.2D-02, r^2= 1.6D+01
  1465. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1466. ----- ------------ --------------- ----- ------------ ---------------
  1467. 17 2.337858 1 C pz 67 -1.509874 2 Cl pz
  1468. 117 -1.509028 3 Cl pz 15 -1.395350 1 C px
  1469. 65 0.901182 2 Cl px 115 0.900609 3 Cl px
  1470. 29 -0.233845 1 C d -1 64 0.215938 2 Cl pz
  1471. 114 0.215563 3 Cl pz
  1472.  
  1473. Vector 31 Occ=0.000000D+00 E= 1.587317D-01
  1474. MO Center= 3.7D-02, -2.2D-01, 2.2D-02, r^2= 1.8D+01
  1475. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1476. ----- ------------ --------------- ----- ------------ ---------------
  1477. 15 2.934219 1 C px 65 -2.123529 2 Cl px
  1478. 116 -2.006902 3 Cl py 17 1.751202 1 C pz
  1479. 115 -1.571212 3 Cl px 67 -1.267322 2 Cl pz
  1480. 66 1.123743 2 Cl py 117 -0.937780 3 Cl pz
  1481. 16 0.701441 1 C py 113 0.250612 3 Cl py
  1482.  
  1483. Vector 32 Occ=0.000000D+00 E= 1.919590D-01
  1484. MO Center= -1.2D-02, 5.4D-02, -7.4D-03, r^2= 8.2D+00
  1485. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1486. ----- ------------ --------------- ----- ------------ ---------------
  1487. 115 0.763943 3 Cl px 65 -0.676777 2 Cl px
  1488. 51 0.652970 2 Cl s 101 0.654480 3 Cl s
  1489. 52 -0.500970 2 Cl s 102 -0.479809 3 Cl s
  1490. 13 0.468057 1 C py 117 0.455891 3 Cl pz
  1491. 4 0.452503 1 C s 66 -0.422075 2 Cl py
  1492.  
  1493. Vector 33 Occ=0.000000D+00 E= 2.093086D-01
  1494. MO Center= -1.1D-02, 8.8D-02, -6.3D-03, r^2= 9.5D+00
  1495. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1496. ----- ------------ --------------- ----- ------------ ---------------
  1497. 52 4.886738 2 Cl s 102 -4.898359 3 Cl s
  1498. 15 2.271355 1 C px 12 1.756902 1 C px
  1499. 66 1.407123 2 Cl py 17 1.355479 1 C pz
  1500. 116 -1.283904 3 Cl py 14 1.048464 1 C pz
  1501. 112 1.004769 3 Cl px 62 0.861509 2 Cl px
  1502.  
  1503. Vector 34 Occ=0.000000D+00 E= 2.408665D-01
  1504. MO Center= 9.4D-02, -5.3D-01, 5.6D-02, r^2= 1.2D+01
  1505. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1506. ----- ------------ --------------- ----- ------------ ---------------
  1507. 5 11.949567 1 C s 52 -8.837955 2 Cl s
  1508. 102 -8.851250 3 Cl s 4 5.772639 1 C s
  1509. 13 -2.542881 1 C py 16 -2.421988 1 C py
  1510. 63 -1.917989 2 Cl py 112 1.853870 3 Cl px
  1511. 115 1.331553 3 Cl px 62 -1.306259 2 Cl px
  1512.  
  1513. Vector 35 Occ=0.000000D+00 E= 2.583791D-01
  1514. MO Center= -5.2D-02, 2.8D-01, -3.1D-02, r^2= 1.1D+01
  1515. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1516. ----- ------------ --------------- ----- ------------ ---------------
  1517. 52 7.224915 2 Cl s 102 -7.211605 3 Cl s
  1518. 12 3.383859 1 C px 15 2.301270 1 C px
  1519. 112 2.059842 3 Cl px 14 2.019349 1 C pz
  1520. 63 1.881987 2 Cl py 62 1.550381 2 Cl px
  1521. 17 1.373328 1 C pz 114 1.229266 3 Cl pz
  1522.  
  1523. Vector 36 Occ=0.000000D+00 E= 2.907498D-01
  1524. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 6.1D+00
  1525. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1526. ----- ------------ --------------- ----- ------------ ---------------
  1527. 17 0.885800 1 C pz 29 -0.678232 1 C d -1
  1528. 15 -0.528611 1 C px 67 -0.466996 2 Cl pz
  1529. 117 -0.466850 3 Cl pz 28 0.404755 1 C d -2
  1530. 14 0.353643 1 C pz 129 -0.352107 3 Cl d -1
  1531. 64 -0.349153 2 Cl pz 114 -0.348887 3 Cl pz
  1532.  
  1533. Vector 37 Occ=0.000000D+00 E= 3.131831D-01
  1534. MO Center= -8.7D-02, 5.0D-01, -5.2D-02, r^2= 7.8D+00
  1535. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1536. ----- ------------ --------------- ----- ------------ ---------------
  1537. 5 5.522202 1 C s 52 -3.417775 2 Cl s
  1538. 102 -3.414752 3 Cl s 16 -2.100016 1 C py
  1539. 4 2.017168 1 C s 13 -1.775569 1 C py
  1540. 51 -1.319108 2 Cl s 101 -1.319272 3 Cl s
  1541. 112 1.087906 3 Cl px 31 -0.972810 1 C d 1
  1542.  
  1543. Vector 38 Occ=0.000000D+00 E= 3.284162D-01
  1544. MO Center= -1.0D-01, 5.9D-01, -6.2D-02, r^2= 6.0D+00
  1545. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1546. ----- ------------ --------------- ----- ------------ ---------------
  1547. 30 1.027893 1 C d 0 64 0.695405 2 Cl pz
  1548. 114 -0.696534 3 Cl pz 31 -0.640331 1 C d 1
  1549. 32 -0.593424 1 C d 2 62 -0.415033 2 Cl px
  1550. 112 0.415687 3 Cl px 29 0.236982 1 C d -1
  1551. 80 0.207943 2 Cl d 0 67 0.186523 2 Cl pz
  1552.  
  1553. Vector 39 Occ=0.000000D+00 E= 3.546949D-01
  1554. MO Center= -1.4D-01, 8.2D-01, -8.6D-02, r^2= 8.3D+00
  1555. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1556. ----- ------------ --------------- ----- ------------ ---------------
  1557. 51 2.400084 2 Cl s 101 -2.403151 3 Cl s
  1558. 12 1.869913 1 C px 28 -1.750109 1 C d -2
  1559. 15 1.392374 1 C px 14 1.115826 1 C pz
  1560. 29 -1.044367 1 C d -1 17 0.830911 1 C pz
  1561. 32 0.758438 1 C d 2 115 -0.709023 3 Cl px
  1562.  
  1563. Vector 40 Occ=0.000000D+00 E= 3.895014D-01
  1564. MO Center= -1.2D-01, 7.0D-01, -7.4D-02, r^2= 6.5D+00
  1565. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1566. ----- ------------ --------------- ----- ------------ ---------------
  1567. 32 1.493176 1 C d 2 113 -1.108174 3 Cl py
  1568. 63 -0.870721 2 Cl py 31 -0.801054 1 C d 1
  1569. 62 0.671256 2 Cl px 5 0.657379 1 C s
  1570. 28 0.638240 1 C d -2 51 -0.604861 2 Cl s
  1571. 101 -0.603053 3 Cl s 64 0.400538 2 Cl pz
  1572.  
  1573. Vector 41 Occ=0.000000D+00 E= 4.004800D-01
  1574. MO Center= -9.7D-02, 5.5D-01, -5.8D-02, r^2= 8.3D+00
  1575. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1576. ----- ------------ --------------- ----- ------------ ---------------
  1577. 4 2.023870 1 C s 32 1.735538 1 C d 2
  1578. 52 -1.597752 2 Cl s 102 -1.600140 3 Cl s
  1579. 5 1.288189 1 C s 113 -1.222221 3 Cl py
  1580. 13 1.166754 1 C py 63 -1.095902 2 Cl py
  1581. 30 1.069636 1 C d 0 128 0.948233 3 Cl d -2
  1582.  
  1583. Vector 42 Occ=0.000000D+00 E= 4.055206D-01
  1584. MO Center= -1.5D-01, 8.7D-01, -9.1D-02, r^2= 6.8D+00
  1585. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1586. ----- ------------ --------------- ----- ------------ ---------------
  1587. 29 1.557961 1 C d -1 28 -0.929751 1 C d -2
  1588. 64 0.825627 2 Cl pz 114 0.826092 3 Cl pz
  1589. 14 -0.788032 1 C pz 17 -0.672188 1 C pz
  1590. 80 0.536099 2 Cl d 0 62 -0.492666 2 Cl px
  1591. 112 -0.492983 3 Cl px 12 0.470302 1 C px
  1592.  
  1593. Vector 43 Occ=0.000000D+00 E= 4.170275D-01
  1594. MO Center= -4.3D-03, 2.1D-02, -2.6D-03, r^2= 9.0D+00
  1595. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1596. ----- ------------ --------------- ----- ------------ ---------------
  1597. 52 3.587472 2 Cl s 102 -3.589811 3 Cl s
  1598. 12 1.803190 1 C px 115 1.295149 3 Cl px
  1599. 65 1.272694 2 Cl px 112 1.144947 3 Cl px
  1600. 63 1.101502 2 Cl py 131 1.084861 3 Cl d 1
  1601. 14 1.076057 1 C pz 81 -0.982632 2 Cl d 1
  1602.  
  1603. Vector 44 Occ=0.000000D+00 E= 4.455810D-01
  1604. MO Center= 2.9D-02, -1.6D-01, 1.7D-02, r^2= 7.7D+00
  1605. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1606. ----- ------------ --------------- ----- ------------ ---------------
  1607. 130 0.813439 3 Cl d 0 80 0.780141 2 Cl d 0
  1608. 67 0.587339 2 Cl pz 117 -0.587822 3 Cl pz
  1609. 131 -0.506779 3 Cl d 1 81 -0.486046 2 Cl d 1
  1610. 132 -0.469704 3 Cl d 2 82 -0.450491 2 Cl d 2
  1611. 30 0.362315 1 C d 0 65 -0.350468 2 Cl px
  1612.  
  1613. Vector 45 Occ=0.000000D+00 E= 4.528897D-01
  1614. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 8.4D+00
  1615. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1616. ----- ------------ --------------- ----- ------------ ---------------
  1617. 4 5.294033 1 C s 5 5.170728 1 C s
  1618. 52 -3.587832 2 Cl s 102 -3.587728 3 Cl s
  1619. 31 -2.250944 1 C d 1 63 -2.158770 2 Cl py
  1620. 51 -2.111923 2 Cl s 101 -2.111703 3 Cl s
  1621. 113 -1.822641 3 Cl py 32 1.761003 1 C d 2
  1622.  
  1623. Vector 46 Occ=0.000000D+00 E= 4.661662D-01
  1624. MO Center= -5.9D-02, 3.3D-01, -3.5D-02, r^2= 8.6D+00
  1625. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1626. ----- ------------ --------------- ----- ------------ ---------------
  1627. 51 2.292606 2 Cl s 101 -2.298552 3 Cl s
  1628. 28 -1.947574 1 C d -2 52 1.915727 2 Cl s
  1629. 102 -1.923344 3 Cl s 12 1.817921 1 C px
  1630. 112 1.275333 3 Cl px 29 -1.162080 1 C d -1
  1631. 62 1.121608 2 Cl px 14 1.084613 1 C pz
  1632.  
  1633. Vector 47 Occ=0.000000D+00 E= 4.812885D-01
  1634. MO Center= -2.1D-02, 2.6D-01, -1.2D-02, r^2= 8.3D+00
  1635. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1636. ----- ------------ --------------- ----- ------------ ---------------
  1637. 30 2.060267 1 C d 0 31 -1.283237 1 C d 1
  1638. 32 -1.189799 1 C d 2 79 1.119358 2 Cl d -1
  1639. 114 -1.056672 3 Cl pz 64 1.015017 2 Cl pz
  1640. 129 -0.991981 3 Cl d -1 78 -0.668179 2 Cl d -2
  1641. 117 -0.645159 3 Cl pz 112 0.630515 3 Cl px
  1642.  
  1643. Vector 48 Occ=0.000000D+00 E= 4.816803D-01
  1644. MO Center= -7.3D-03, -1.0D-01, -4.3D-03, r^2= 8.2D+00
  1645. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1646. ----- ------------ --------------- ----- ------------ ---------------
  1647. 14 2.151007 1 C pz 12 -1.283789 1 C px
  1648. 29 -1.277188 1 C d -1 17 1.232701 1 C pz
  1649. 130 1.071976 3 Cl d 0 79 -0.937545 2 Cl d -1
  1650. 67 -0.876180 2 Cl pz 80 -0.840153 2 Cl d 0
  1651. 117 -0.844213 3 Cl pz 64 -0.802703 2 Cl pz
  1652.  
  1653. Vector 49 Occ=0.000000D+00 E= 5.186413D-01
  1654. MO Center= 4.8D-02, -2.8D-01, 2.9D-02, r^2= 9.3D+00
  1655. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1656. ----- ------------ --------------- ----- ------------ ---------------
  1657. 4 6.678129 1 C s 13 -4.329350 1 C py
  1658. 52 -3.538140 2 Cl s 102 -3.533482 3 Cl s
  1659. 5 3.482299 1 C s 112 1.996579 3 Cl px
  1660. 62 -1.882656 2 Cl px 32 -1.799245 1 C d 2
  1661. 132 -1.425198 3 Cl d 2 131 1.266351 3 Cl d 1
  1662.  
  1663.  
  1664. UHF Final Beta Molecular Orbital Analysis
  1665. -----------------------------------------
  1666.  
  1667. Vector 11 Occ=1.000000D+00 E=-8.073932D+00
  1668. MO Center= -1.2D+00, -4.4D-01, -7.0D-01, r^2= 6.1D-02
  1669. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1670. ----- ------------ --------------- ----- ------------ ---------------
  1671. 54 -0.662034 2 Cl py 53 0.610687 2 Cl px
  1672. 55 0.364453 2 Cl pz
  1673.  
  1674. Vector 12 Occ=1.000000D+00 E=-1.214973D+00
  1675. MO Center= -1.4D-02, 9.0D-02, -8.1D-03, r^2= 1.9D+00
  1676. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1677. ----- ------------ --------------- ----- ------------ ---------------
  1678. 49 0.367170 2 Cl s 99 0.368161 3 Cl s
  1679. 2 0.244108 1 C s 51 0.200479 2 Cl s
  1680. 101 0.200982 3 Cl s
  1681.  
  1682. Vector 13 Occ=1.000000D+00 E=-1.125095D+00
  1683. MO Center= 4.2D-03, -3.8D-02, 2.5D-03, r^2= 2.6D+00
  1684. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1685. ----- ------------ --------------- ----- ------------ ---------------
  1686. 49 0.435653 2 Cl s 99 -0.434742 3 Cl s
  1687. 51 0.257724 2 Cl s 101 -0.257169 3 Cl s
  1688.  
  1689. Vector 14 Occ=1.000000D+00 E=-8.089762D-01
  1690. MO Center= -2.4D-02, 1.4D-01, -1.4D-02, r^2= 2.8D+00
  1691. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1692. ----- ------------ --------------- ----- ------------ ---------------
  1693. 2 0.404119 1 C s 4 0.274134 1 C s
  1694. 49 -0.247291 2 Cl s 99 -0.247493 3 Cl s
  1695. 51 -0.225419 2 Cl s 101 -0.225638 3 Cl s
  1696. 106 -0.164551 3 Cl px
  1697.  
  1698. Vector 15 Occ=1.000000D+00 E=-6.108046D-01
  1699. MO Center= -2.5D-03, 1.2D-02, -1.5D-03, r^2= 2.8D+00
  1700. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1701. ----- ------------ --------------- ----- ------------ ---------------
  1702. 57 0.303897 2 Cl py 107 -0.223474 3 Cl py
  1703. 106 0.215173 3 Cl px 9 -0.207802 1 C px
  1704.  
  1705. Vector 16 Occ=1.000000D+00 E=-5.774670D-01
  1706. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 2.8D+00
  1707. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1708. ----- ------------ --------------- ----- ------------ ---------------
  1709. 107 -0.266416 3 Cl py 56 0.254623 2 Cl px
  1710. 4 -0.185040 1 C s 10 -0.182296 1 C py
  1711. 106 -0.179519 3 Cl px 57 -0.162651 2 Cl py
  1712. 58 0.151946 2 Cl pz
  1713.  
  1714. Vector 17 Occ=1.000000D+00 E=-5.496067D-01
  1715. MO Center= 3.5D-03, -7.5D-03, 2.1D-03, r^2= 2.8D+00
  1716. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1717. ----- ------------ --------------- ----- ------------ ---------------
  1718. 58 0.316026 2 Cl pz 108 0.316722 3 Cl pz
  1719. 56 -0.188593 2 Cl px 106 -0.189008 3 Cl px
  1720. 64 0.167822 2 Cl pz 114 0.168191 3 Cl pz
  1721.  
  1722. Vector 18 Occ=1.000000D+00 E=-4.866170D-01
  1723. MO Center= 1.9D-02, -1.2D-01, 1.1D-02, r^2= 3.2D+00
  1724. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1725. ----- ------------ --------------- ----- ------------ ---------------
  1726. 58 0.352227 2 Cl pz 108 -0.351580 3 Cl pz
  1727. 56 -0.210196 2 Cl px 64 0.211210 2 Cl pz
  1728. 106 0.209811 3 Cl px 114 -0.210833 3 Cl pz
  1729. 61 0.156218 2 Cl pz 111 -0.155933 3 Cl pz
  1730.  
  1731. Vector 19 Occ=1.000000D+00 E=-4.715084D-01
  1732. MO Center= 1.5D-02, -9.3D-02, 8.8D-03, r^2= 3.3D+00
  1733. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1734. ----- ------------ --------------- ----- ------------ ---------------
  1735. 107 0.331180 3 Cl py 56 0.320782 2 Cl px
  1736. 106 0.226766 3 Cl px 113 0.206394 3 Cl py
  1737. 57 -0.200648 2 Cl py 62 0.192435 2 Cl px
  1738. 58 0.191426 2 Cl pz
  1739.  
  1740. Vector 20 Occ=1.000000D+00 E=-4.081852D-01
  1741. MO Center= -9.3D-02, 5.3D-01, -5.6D-02, r^2= 2.6D+00
  1742. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1743. ----- ------------ --------------- ----- ------------ ---------------
  1744. 4 0.379160 1 C s 57 -0.304116 2 Cl py
  1745. 107 -0.288823 3 Cl py 10 0.284254 1 C py
  1746. 2 0.250703 1 C s 63 -0.221681 2 Cl py
  1747. 113 -0.217266 3 Cl py 7 0.211064 1 C py
  1748. 13 0.181111 1 C py
  1749.  
  1750. Vector 21 Occ=0.000000D+00 E= 2.032986D-02
  1751. MO Center= -1.1D-01, 6.3D-01, -6.6D-02, r^2= 3.2D+00
  1752. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1753. ----- ------------ --------------- ----- ------------ ---------------
  1754. 17 0.499357 1 C pz 14 0.404465 1 C pz
  1755. 11 0.314613 1 C pz 15 -0.298013 1 C px
  1756. 67 -0.254894 2 Cl pz 117 -0.255134 3 Cl pz
  1757. 12 -0.241409 1 C px 8 0.215992 1 C pz
  1758. 9 -0.187750 1 C px 64 -0.180309 2 Cl pz
  1759.  
  1760. Vector 22 Occ=0.000000D+00 E= 5.905743D-02
  1761. MO Center= 2.4D-01, -1.3D+00, 1.4D-01, r^2= 1.6D+01
  1762. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1763. ----- ------------ --------------- ----- ------------ ---------------
  1764. 5 7.048303 1 C s 52 -3.920143 2 Cl s
  1765. 102 -3.934430 3 Cl s 4 2.205674 1 C s
  1766. 16 -1.609213 1 C py 115 1.144000 3 Cl px
  1767. 13 -1.111921 1 C py 66 -0.981798 2 Cl py
  1768. 65 -0.879531 2 Cl px 117 0.682716 3 Cl pz
  1769.  
  1770. Vector 23 Occ=0.000000D+00 E= 6.556339D-02
  1771. MO Center= 2.2D-03, -4.8D-02, 1.3D-03, r^2= 2.0D+01
  1772. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1773. ----- ------------ --------------- ----- ------------ ---------------
  1774. 52 3.744780 2 Cl s 102 -3.732338 3 Cl s
  1775. 15 1.859834 1 C px 12 1.434361 1 C px
  1776. 17 1.109878 1 C pz 66 1.001258 2 Cl py
  1777. 115 0.998438 3 Cl px 14 0.855966 1 C pz
  1778. 112 0.755194 3 Cl px 65 0.721979 2 Cl px
  1779.  
  1780. Vector 24 Occ=0.000000D+00 E= 8.991328D-02
  1781. MO Center= -4.6D-01, 2.6D+00, -2.7D-01, r^2= 6.9D+00
  1782. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1783. ----- ------------ --------------- ----- ------------ ---------------
  1784. 16 1.319901 1 C py 5 1.204156 1 C s
  1785. 116 -0.380929 3 Cl py 66 -0.376654 2 Cl py
  1786. 32 0.293231 1 C d 2 51 -0.292983 2 Cl s
  1787. 101 -0.292967 3 Cl s 13 -0.232917 1 C py
  1788. 15 -0.232894 1 C px 113 -0.217913 3 Cl py
  1789.  
  1790. Vector 25 Occ=0.000000D+00 E= 9.874076D-02
  1791. MO Center= -1.2D-01, 6.9D-01, -7.2D-02, r^2= 1.2D+01
  1792. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1793. ----- ------------ --------------- ----- ------------ ---------------
  1794. 17 0.903550 1 C pz 15 -0.539197 1 C px
  1795. 14 -0.297109 1 C pz 12 0.177321 1 C px
  1796. 64 -0.175314 2 Cl pz 114 -0.175323 3 Cl pz
  1797.  
  1798. Vector 26 Occ=0.000000D+00 E= 1.091216D-01
  1799. MO Center= 2.8D-02, -1.6D-01, 1.7D-02, r^2= 1.2D+01
  1800. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1801. ----- ------------ --------------- ----- ------------ ---------------
  1802. 5 3.155906 1 C s 52 -2.103104 2 Cl s
  1803. 102 -2.102796 3 Cl s 16 -1.449641 1 C py
  1804. 4 0.472990 1 C s 13 -0.421234 1 C py
  1805. 112 0.378129 3 Cl px 65 0.369835 2 Cl px
  1806. 115 -0.365607 3 Cl px 31 -0.346037 1 C d 1
  1807.  
  1808. Vector 27 Occ=0.000000D+00 E= 1.194992D-01
  1809. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 1.6D+01
  1810. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1811. ----- ------------ --------------- ----- ------------ ---------------
  1812. 15 1.634605 1 C px 52 1.275610 2 Cl s
  1813. 102 -1.280720 3 Cl s 17 0.975404 1 C pz
  1814. 66 -0.782724 2 Cl py 12 0.760796 1 C px
  1815. 51 0.673405 2 Cl s 101 -0.675192 3 Cl s
  1816. 115 -0.667584 3 Cl px 28 -0.613886 1 C d -2
  1817.  
  1818. Vector 28 Occ=0.000000D+00 E= 1.302269D-01
  1819. MO Center= 4.3D-02, -2.4D-01, 2.6D-02, r^2= 1.6D+01
  1820. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1821. ----- ------------ --------------- ----- ------------ ---------------
  1822. 67 1.207837 2 Cl pz 117 -1.209357 3 Cl pz
  1823. 65 -0.720148 2 Cl px 115 0.721522 3 Cl px
  1824. 30 0.275558 1 C d 0 31 -0.171627 1 C d 1
  1825. 32 -0.158612 1 C d 2 64 -0.152275 2 Cl pz
  1826. 114 0.152124 3 Cl pz
  1827.  
  1828. Vector 29 Occ=0.000000D+00 E= 1.306368D-01
  1829. MO Center= -4.6D-02, 2.5D-01, -2.8D-02, r^2= 1.5D+01
  1830. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1831. ----- ------------ --------------- ----- ------------ ---------------
  1832. 16 -2.454050 1 C py 5 2.248907 1 C s
  1833. 116 1.372578 3 Cl py 52 -1.339115 2 Cl s
  1834. 102 -1.336951 3 Cl s 66 1.183991 2 Cl py
  1835. 13 -0.852689 1 C py 65 -0.620522 2 Cl px
  1836. 32 -0.502397 1 C d 2 15 0.430482 1 C px
  1837.  
  1838. Vector 30 Occ=0.000000D+00 E= 1.397697D-01
  1839. MO Center= -3.7D-02, 2.0D-01, -2.2D-02, r^2= 1.6D+01
  1840. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1841. ----- ------------ --------------- ----- ------------ ---------------
  1842. 17 2.337858 1 C pz 67 -1.509874 2 Cl pz
  1843. 117 -1.509028 3 Cl pz 15 -1.395350 1 C px
  1844. 65 0.901182 2 Cl px 115 0.900609 3 Cl px
  1845. 29 -0.233845 1 C d -1 64 0.215938 2 Cl pz
  1846. 114 0.215563 3 Cl pz
  1847.  
  1848. Vector 31 Occ=0.000000D+00 E= 1.587317D-01
  1849. MO Center= 3.7D-02, -2.2D-01, 2.2D-02, r^2= 1.8D+01
  1850. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1851. ----- ------------ --------------- ----- ------------ ---------------
  1852. 15 2.934219 1 C px 65 -2.123529 2 Cl px
  1853. 116 -2.006902 3 Cl py 17 1.751202 1 C pz
  1854. 115 -1.571212 3 Cl px 67 -1.267322 2 Cl pz
  1855. 66 1.123743 2 Cl py 117 -0.937780 3 Cl pz
  1856. 16 0.701441 1 C py 113 0.250612 3 Cl py
  1857.  
  1858. Vector 32 Occ=0.000000D+00 E= 1.919590D-01
  1859. MO Center= -1.2D-02, 5.4D-02, -7.4D-03, r^2= 8.2D+00
  1860. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1861. ----- ------------ --------------- ----- ------------ ---------------
  1862. 115 0.763943 3 Cl px 65 -0.676777 2 Cl px
  1863. 51 0.652970 2 Cl s 101 0.654480 3 Cl s
  1864. 52 -0.500970 2 Cl s 102 -0.479809 3 Cl s
  1865. 13 0.468057 1 C py 117 0.455891 3 Cl pz
  1866. 4 0.452503 1 C s 66 -0.422075 2 Cl py
  1867.  
  1868. Vector 33 Occ=0.000000D+00 E= 2.093086D-01
  1869. MO Center= -1.1D-02, 8.8D-02, -6.3D-03, r^2= 9.5D+00
  1870. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1871. ----- ------------ --------------- ----- ------------ ---------------
  1872. 52 4.886738 2 Cl s 102 -4.898359 3 Cl s
  1873. 15 2.271355 1 C px 12 1.756902 1 C px
  1874. 66 1.407123 2 Cl py 17 1.355479 1 C pz
  1875. 116 -1.283904 3 Cl py 14 1.048464 1 C pz
  1876. 112 1.004769 3 Cl px 62 0.861509 2 Cl px
  1877.  
  1878. Vector 34 Occ=0.000000D+00 E= 2.408665D-01
  1879. MO Center= 9.4D-02, -5.3D-01, 5.6D-02, r^2= 1.2D+01
  1880. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1881. ----- ------------ --------------- ----- ------------ ---------------
  1882. 5 11.949567 1 C s 52 -8.837955 2 Cl s
  1883. 102 -8.851250 3 Cl s 4 5.772639 1 C s
  1884. 13 -2.542881 1 C py 16 -2.421988 1 C py
  1885. 63 -1.917989 2 Cl py 112 1.853870 3 Cl px
  1886. 115 1.331553 3 Cl px 62 -1.306259 2 Cl px
  1887.  
  1888. Vector 35 Occ=0.000000D+00 E= 2.583791D-01
  1889. MO Center= -5.2D-02, 2.8D-01, -3.1D-02, r^2= 1.1D+01
  1890. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1891. ----- ------------ --------------- ----- ------------ ---------------
  1892. 52 7.224915 2 Cl s 102 -7.211605 3 Cl s
  1893. 12 3.383859 1 C px 15 2.301270 1 C px
  1894. 112 2.059842 3 Cl px 14 2.019349 1 C pz
  1895. 63 1.881987 2 Cl py 62 1.550381 2 Cl px
  1896. 17 1.373328 1 C pz 114 1.229266 3 Cl pz
  1897.  
  1898. Vector 36 Occ=0.000000D+00 E= 2.907498D-01
  1899. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 6.1D+00
  1900. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1901. ----- ------------ --------------- ----- ------------ ---------------
  1902. 17 0.885800 1 C pz 29 -0.678232 1 C d -1
  1903. 15 -0.528611 1 C px 67 -0.466996 2 Cl pz
  1904. 117 -0.466850 3 Cl pz 28 0.404755 1 C d -2
  1905. 14 0.353643 1 C pz 129 -0.352107 3 Cl d -1
  1906. 64 -0.349153 2 Cl pz 114 -0.348887 3 Cl pz
  1907.  
  1908. Vector 37 Occ=0.000000D+00 E= 3.131831D-01
  1909. MO Center= -8.7D-02, 5.0D-01, -5.2D-02, r^2= 7.8D+00
  1910. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1911. ----- ------------ --------------- ----- ------------ ---------------
  1912. 5 5.522202 1 C s 52 -3.417775 2 Cl s
  1913. 102 -3.414752 3 Cl s 16 -2.100016 1 C py
  1914. 4 2.017168 1 C s 13 -1.775569 1 C py
  1915. 51 -1.319108 2 Cl s 101 -1.319272 3 Cl s
  1916. 112 1.087906 3 Cl px 31 -0.972810 1 C d 1
  1917.  
  1918. Vector 38 Occ=0.000000D+00 E= 3.284162D-01
  1919. MO Center= -1.0D-01, 5.9D-01, -6.2D-02, r^2= 6.0D+00
  1920. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1921. ----- ------------ --------------- ----- ------------ ---------------
  1922. 30 1.027893 1 C d 0 64 0.695405 2 Cl pz
  1923. 114 -0.696534 3 Cl pz 31 -0.640331 1 C d 1
  1924. 32 -0.593424 1 C d 2 62 -0.415033 2 Cl px
  1925. 112 0.415687 3 Cl px 29 0.236982 1 C d -1
  1926. 80 0.207943 2 Cl d 0 67 0.186523 2 Cl pz
  1927.  
  1928. Vector 39 Occ=0.000000D+00 E= 3.546949D-01
  1929. MO Center= -1.4D-01, 8.2D-01, -8.6D-02, r^2= 8.3D+00
  1930. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1931. ----- ------------ --------------- ----- ------------ ---------------
  1932. 51 2.400084 2 Cl s 101 -2.403151 3 Cl s
  1933. 12 1.869913 1 C px 28 -1.750109 1 C d -2
  1934. 15 1.392374 1 C px 14 1.115826 1 C pz
  1935. 29 -1.044367 1 C d -1 17 0.830911 1 C pz
  1936. 32 0.758438 1 C d 2 115 -0.709023 3 Cl px
  1937.  
  1938. Vector 40 Occ=0.000000D+00 E= 3.895014D-01
  1939. MO Center= -1.2D-01, 7.0D-01, -7.4D-02, r^2= 6.5D+00
  1940. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1941. ----- ------------ --------------- ----- ------------ ---------------
  1942. 32 1.493176 1 C d 2 113 -1.108174 3 Cl py
  1943. 63 -0.870721 2 Cl py 31 -0.801054 1 C d 1
  1944. 62 0.671256 2 Cl px 5 0.657379 1 C s
  1945. 28 0.638240 1 C d -2 51 -0.604861 2 Cl s
  1946. 101 -0.603053 3 Cl s 64 0.400538 2 Cl pz
  1947.  
  1948. Vector 41 Occ=0.000000D+00 E= 4.004800D-01
  1949. MO Center= -9.7D-02, 5.5D-01, -5.8D-02, r^2= 8.3D+00
  1950. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1951. ----- ------------ --------------- ----- ------------ ---------------
  1952. 4 2.023870 1 C s 32 1.735538 1 C d 2
  1953. 52 -1.597752 2 Cl s 102 -1.600140 3 Cl s
  1954. 5 1.288189 1 C s 113 -1.222221 3 Cl py
  1955. 13 1.166754 1 C py 63 -1.095902 2 Cl py
  1956. 30 1.069636 1 C d 0 128 0.948233 3 Cl d -2
  1957.  
  1958. Vector 42 Occ=0.000000D+00 E= 4.055206D-01
  1959. MO Center= -1.5D-01, 8.7D-01, -9.1D-02, r^2= 6.8D+00
  1960. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1961. ----- ------------ --------------- ----- ------------ ---------------
  1962. 29 1.557961 1 C d -1 28 -0.929751 1 C d -2
  1963. 64 0.825627 2 Cl pz 114 0.826092 3 Cl pz
  1964. 14 -0.788032 1 C pz 17 -0.672188 1 C pz
  1965. 80 0.536099 2 Cl d 0 62 -0.492666 2 Cl px
  1966. 112 -0.492983 3 Cl px 12 0.470302 1 C px
  1967.  
  1968. Vector 43 Occ=0.000000D+00 E= 4.170275D-01
  1969. MO Center= -4.3D-03, 2.1D-02, -2.6D-03, r^2= 9.0D+00
  1970. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1971. ----- ------------ --------------- ----- ------------ ---------------
  1972. 52 3.587472 2 Cl s 102 -3.589811 3 Cl s
  1973. 12 1.803190 1 C px 115 1.295149 3 Cl px
  1974. 65 1.272694 2 Cl px 112 1.144947 3 Cl px
  1975. 63 1.101502 2 Cl py 131 1.084861 3 Cl d 1
  1976. 14 1.076057 1 C pz 81 -0.982632 2 Cl d 1
  1977.  
  1978. Vector 44 Occ=0.000000D+00 E= 4.455810D-01
  1979. MO Center= 2.9D-02, -1.6D-01, 1.7D-02, r^2= 7.7D+00
  1980. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1981. ----- ------------ --------------- ----- ------------ ---------------
  1982. 130 0.813439 3 Cl d 0 80 0.780141 2 Cl d 0
  1983. 67 0.587339 2 Cl pz 117 -0.587822 3 Cl pz
  1984. 131 -0.506779 3 Cl d 1 81 -0.486046 2 Cl d 1
  1985. 132 -0.469704 3 Cl d 2 82 -0.450491 2 Cl d 2
  1986. 30 0.362315 1 C d 0 65 -0.350468 2 Cl px
  1987.  
  1988. Vector 45 Occ=0.000000D+00 E= 4.528897D-01
  1989. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 8.4D+00
  1990. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1991. ----- ------------ --------------- ----- ------------ ---------------
  1992. 4 5.294033 1 C s 5 5.170728 1 C s
  1993. 52 -3.587832 2 Cl s 102 -3.587728 3 Cl s
  1994. 31 -2.250944 1 C d 1 63 -2.158770 2 Cl py
  1995. 51 -2.111923 2 Cl s 101 -2.111703 3 Cl s
  1996. 113 -1.822641 3 Cl py 32 1.761003 1 C d 2
  1997.  
  1998. Vector 46 Occ=0.000000D+00 E= 4.661662D-01
  1999. MO Center= -5.9D-02, 3.3D-01, -3.5D-02, r^2= 8.6D+00
  2000. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2001. ----- ------------ --------------- ----- ------------ ---------------
  2002. 51 2.292606 2 Cl s 101 -2.298552 3 Cl s
  2003. 28 -1.947574 1 C d -2 52 1.915727 2 Cl s
  2004. 102 -1.923344 3 Cl s 12 1.817921 1 C px
  2005. 112 1.275333 3 Cl px 29 -1.162080 1 C d -1
  2006. 62 1.121608 2 Cl px 14 1.084613 1 C pz
  2007.  
  2008. Vector 47 Occ=0.000000D+00 E= 4.812885D-01
  2009. MO Center= -2.1D-02, 2.6D-01, -1.2D-02, r^2= 8.3D+00
  2010. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2011. ----- ------------ --------------- ----- ------------ ---------------
  2012. 30 2.060267 1 C d 0 31 -1.283237 1 C d 1
  2013. 32 -1.189799 1 C d 2 79 1.119358 2 Cl d -1
  2014. 114 -1.056672 3 Cl pz 64 1.015017 2 Cl pz
  2015. 129 -0.991981 3 Cl d -1 78 -0.668179 2 Cl d -2
  2016. 117 -0.645159 3 Cl pz 112 0.630515 3 Cl px
  2017.  
  2018. Vector 48 Occ=0.000000D+00 E= 4.816803D-01
  2019. MO Center= -7.3D-03, -1.0D-01, -4.3D-03, r^2= 8.2D+00
  2020. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2021. ----- ------------ --------------- ----- ------------ ---------------
  2022. 14 2.151007 1 C pz 12 -1.283789 1 C px
  2023. 29 -1.277188 1 C d -1 17 1.232701 1 C pz
  2024. 130 1.071976 3 Cl d 0 79 -0.937545 2 Cl d -1
  2025. 67 -0.876180 2 Cl pz 80 -0.840153 2 Cl d 0
  2026. 117 -0.844213 3 Cl pz 64 -0.802703 2 Cl pz
  2027.  
  2028. Vector 49 Occ=0.000000D+00 E= 5.186413D-01
  2029. MO Center= 4.8D-02, -2.8D-01, 2.9D-02, r^2= 9.3D+00
  2030. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2031. ----- ------------ --------------- ----- ------------ ---------------
  2032. 4 6.678129 1 C s 13 -4.329350 1 C py
  2033. 52 -3.538140 2 Cl s 102 -3.533482 3 Cl s
  2034. 5 3.482299 1 C s 112 1.996579 3 Cl px
  2035. 62 -1.882656 2 Cl px 32 -1.799245 1 C d 2
  2036. 132 -1.425198 3 Cl d 2 131 1.266351 3 Cl d 1
  2037.  
  2038.  
  2039. center of mass
  2040. --------------
  2041. x = 0.00117131 y = -0.00665379 z = 0.00069889
  2042.  
  2043. moments of inertia (a.u.)
  2044. ------------------
  2045. 185.726090008888 -80.020168481252 -216.232098552218
  2046. -80.020168481252 491.380460817807 -47.753772859107
  2047. -216.232098552218 -47.753772859107 419.027344791988
  2048.  
  2049. Mulliken analysis of the total density
  2050. --------------------------------------
  2051.  
  2052. Bfn. Population Atom+Function
  2053. ---------------------------------
  2054. 1 1.955487 1 C s
  2055. 2 1.006802 1 C s
  2056. 3 0.215166 1 C s
  2057. 4 0.652980 1 C s
  2058. 5 0.081304 1 C s
  2059. 6 0.153108 1 C px
  2060. 7 0.300317 1 C py
  2061. 8 0.083054 1 C pz
  2062. 9 0.352199 1 C px
  2063. 10 0.595821 1 C py
  2064. 11 0.206961 1 C pz
  2065. 12 0.078097 1 C px
  2066. 13 0.196560 1 C py
  2067. 14 0.082282 1 C pz
  2068. 15 0.004688 1 C px
  2069. 16 0.002060 1 C py
  2070. 17 0.003403 1 C pz
  2071. 18 0.006327 1 C d -2
  2072. 19 0.003130 1 C d -1
  2073. 20 0.002179 1 C d 0
  2074. 21 0.003165 1 C d 1
  2075. 22 0.002847 1 C d 2
  2076. 23 0.037750 1 C d -2
  2077. 24 0.023787 1 C d -1
  2078. 25 0.019966 1 C d 0
  2079. 26 0.020750 1 C d 1
  2080. 27 0.028062 1 C d 2
  2081. 28 -0.003259 1 C d -2
  2082. 29 0.001626 1 C d -1
  2083. 30 -0.001078 1 C d 0
  2084. 31 -0.004788 1 C d 1
  2085. 32 -0.007856 1 C d 2
  2086. 33 0.001576 1 C f -3
  2087. 34 0.001507 1 C f -2
  2088. 35 0.000702 1 C f -1
  2089. 36 0.000639 1 C f 0
  2090. 37 0.000969 1 C f 1
  2091. 38 0.000879 1 C f 2
  2092. 39 0.001489 1 C f 3
  2093. 40 0.005722 1 C f -3
  2094. 41 0.002936 1 C f -2
  2095. 42 0.003915 1 C f -1
  2096. 43 0.000822 1 C f 0
  2097. 44 0.002492 1 C f 1
  2098. 45 0.002433 1 C f 2
  2099. 46 0.005382 1 C f 3
  2100. 47 2.000144 2 Cl s
  2101. 48 1.875813 2 Cl s
  2102. 49 1.179459 2 Cl s
  2103. 50 0.194091 2 Cl s
  2104. 51 0.673420 2 Cl s
  2105. 52 -0.025147 2 Cl s
  2106. 53 1.938709 2 Cl px
  2107. 54 1.938059 2 Cl py
  2108. 55 1.939784 2 Cl pz
  2109. 56 0.953646 2 Cl px
  2110. 57 0.935267 2 Cl py
  2111. 58 0.990508 2 Cl pz
  2112. 59 0.351974 2 Cl px
  2113. 60 0.348272 2 Cl py
  2114. 61 0.361618 2 Cl pz
  2115. 62 0.405266 2 Cl px
  2116. 63 0.347467 2 Cl py
  2117. 64 0.470218 2 Cl pz
  2118. 65 0.003253 2 Cl px
  2119. 66 -0.004189 2 Cl py
  2120. 67 0.004844 2 Cl pz
  2121. 68 0.006180 2 Cl d -2
  2122. 69 0.002615 2 Cl d -1
  2123. 70 0.001447 2 Cl d 0
  2124. 71 0.002002 2 Cl d 1
  2125. 72 0.002179 2 Cl d 2
  2126. 73 0.013113 2 Cl d -2
  2127. 74 0.006242 2 Cl d -1
  2128. 75 0.004219 2 Cl d 0
  2129. 76 0.005979 2 Cl d 1
  2130. 77 0.009818 2 Cl d 2
  2131. 78 -0.003358 2 Cl d -2
  2132. 79 -0.000771 2 Cl d -1
  2133. 80 -0.001513 2 Cl d 0
  2134. 81 -0.000914 2 Cl d 1
  2135. 82 -0.003294 2 Cl d 2
  2136. 83 0.000881 2 Cl f -3
  2137. 84 0.001209 2 Cl f -2
  2138. 85 0.000337 2 Cl f -1
  2139. 86 0.000511 2 Cl f 0
  2140. 87 0.000249 2 Cl f 1
  2141. 88 0.000376 2 Cl f 2
  2142. 89 0.001286 2 Cl f 3
  2143. 90 0.000834 2 Cl f -3
  2144. 91 0.000419 2 Cl f -2
  2145. 92 0.000406 2 Cl f -1
  2146. 93 0.000038 2 Cl f 0
  2147. 94 0.000150 2 Cl f 1
  2148. 95 0.000035 2 Cl f 2
  2149. 96 -0.000028 2 Cl f 3
  2150. 97 2.000144 3 Cl s
  2151. 98 1.875814 3 Cl s
  2152. 99 1.179464 3 Cl s
  2153. 100 0.194091 3 Cl s
  2154. 101 0.673298 3 Cl s
  2155. 102 -0.025207 3 Cl s
  2156. 103 1.937143 3 Cl px
  2157. 104 1.940181 3 Cl py
  2158. 105 1.939225 3 Cl pz
  2159. 106 0.871403 3 Cl px
  2160. 107 1.046818 3 Cl py
  2161. 108 0.961185 3 Cl pz
  2162. 109 0.322200 3 Cl px
  2163. 110 0.388698 3 Cl py
  2164. 111 0.351000 3 Cl pz
  2165. 112 0.313705 3 Cl px
  2166. 113 0.471255 3 Cl py
  2167. 114 0.437523 3 Cl pz
  2168. 115 -0.002336 3 Cl px
  2169. 116 0.003367 3 Cl py
  2170. 117 0.002841 3 Cl pz
  2171. 118 0.004056 3 Cl d -2
  2172. 119 0.001553 3 Cl d -1
  2173. 120 0.000993 3 Cl d 0
  2174. 121 0.004768 3 Cl d 1
  2175. 122 0.003078 3 Cl d 2
  2176. 123 0.011090 3 Cl d -2
  2177. 124 0.004322 3 Cl d -1
  2178. 125 0.003664 3 Cl d 0
  2179. 126 0.011072 3 Cl d 1
  2180. 127 0.009256 3 Cl d 2
  2181. 128 -0.005682 3 Cl d -2
  2182. 129 -0.001846 3 Cl d -1
  2183. 130 -0.000293 3 Cl d 0
  2184. 131 -0.002285 3 Cl d 1
  2185. 132 0.000250 3 Cl d 2
  2186. 133 0.001065 3 Cl f -3
  2187. 134 0.001148 3 Cl f -2
  2188. 135 0.000098 3 Cl f -1
  2189. 136 0.000525 3 Cl f 0
  2190. 137 0.000444 3 Cl f 1
  2191. 138 0.000916 3 Cl f 2
  2192. 139 0.000662 3 Cl f 3
  2193. 140 -0.000020 3 Cl f -3
  2194. 141 0.000145 3 Cl f -2
  2195. 142 0.000117 3 Cl f -1
  2196. 143 -0.000003 3 Cl f 0
  2197. 144 0.000513 3 Cl f 1
  2198. 145 0.000430 3 Cl f 2
  2199. 146 0.000667 3 Cl f 3
  2200.  
  2201. Atom Charge Shell Charges
  2202. ----------- ------ -------------------------------------------------------
  2203. 1 C 6 6.13 1.96 1.01 0.22 0.65 0.08 0.54 1.15 0.36 0.01 0.02 0.13 -0.02 0.01 0.02
  2204. 2 Cl 17 16.93 2.00 1.88 1.18 0.19 0.67 -0.03 5.82 2.88 1.06 1.22 0.00 0.01 0.04 -0.01 0.00 0.00
  2205. 3 Cl 17 16.93 2.00 1.88 1.18 0.19 0.67 -0.03 5.82 2.88 1.06 1.22 0.00 0.01 0.04 -0.01 0.00 0.00
  2206.  
  2207. Mulliken analysis of the alpha density
  2208. --------------------------------------
  2209.  
  2210. Bfn. Population Atom+Function
  2211. ---------------------------------
  2212. 1 0.977744 1 C s
  2213. 2 0.503401 1 C s
  2214. 3 0.107583 1 C s
  2215. 4 0.326490 1 C s
  2216. 5 0.040652 1 C s
  2217. 6 0.076554 1 C px
  2218. 7 0.150158 1 C py
  2219. 8 0.041527 1 C pz
  2220. 9 0.176100 1 C px
  2221. 10 0.297910 1 C py
  2222. 11 0.103480 1 C pz
  2223. 12 0.039049 1 C px
  2224. 13 0.098280 1 C py
  2225. 14 0.041141 1 C pz
  2226. 15 0.002344 1 C px
  2227. 16 0.001030 1 C py
  2228. 17 0.001702 1 C pz
  2229. 18 0.003163 1 C d -2
  2230. 19 0.001565 1 C d -1
  2231. 20 0.001089 1 C d 0
  2232. 21 0.001582 1 C d 1
  2233. 22 0.001424 1 C d 2
  2234. 23 0.018875 1 C d -2
  2235. 24 0.011893 1 C d -1
  2236. 25 0.009983 1 C d 0
  2237. 26 0.010375 1 C d 1
  2238. 27 0.014031 1 C d 2
  2239. 28 -0.001629 1 C d -2
  2240. 29 0.000813 1 C d -1
  2241. 30 -0.000539 1 C d 0
  2242. 31 -0.002394 1 C d 1
  2243. 32 -0.003928 1 C d 2
  2244. 33 0.000788 1 C f -3
  2245. 34 0.000754 1 C f -2
  2246. 35 0.000351 1 C f -1
  2247. 36 0.000319 1 C f 0
  2248. 37 0.000484 1 C f 1
  2249. 38 0.000440 1 C f 2
  2250. 39 0.000745 1 C f 3
  2251. 40 0.002861 1 C f -3
  2252. 41 0.001468 1 C f -2
  2253. 42 0.001957 1 C f -1
  2254. 43 0.000411 1 C f 0
  2255. 44 0.001246 1 C f 1
  2256. 45 0.001217 1 C f 2
  2257. 46 0.002691 1 C f 3
  2258. 47 1.000072 2 Cl s
  2259. 48 0.937907 2 Cl s
  2260. 49 0.589730 2 Cl s
  2261. 50 0.097046 2 Cl s
  2262. 51 0.336710 2 Cl s
  2263. 52 -0.012573 2 Cl s
  2264. 53 0.969355 2 Cl px
  2265. 54 0.969029 2 Cl py
  2266. 55 0.969892 2 Cl pz
  2267. 56 0.476823 2 Cl px
  2268. 57 0.467633 2 Cl py
  2269. 58 0.495254 2 Cl pz
  2270. 59 0.175987 2 Cl px
  2271. 60 0.174136 2 Cl py
  2272. 61 0.180809 2 Cl pz
  2273. 62 0.202633 2 Cl px
  2274. 63 0.173733 2 Cl py
  2275. 64 0.235109 2 Cl pz
  2276. 65 0.001627 2 Cl px
  2277. 66 -0.002095 2 Cl py
  2278. 67 0.002422 2 Cl pz
  2279. 68 0.003090 2 Cl d -2
  2280. 69 0.001308 2 Cl d -1
  2281. 70 0.000723 2 Cl d 0
  2282. 71 0.001001 2 Cl d 1
  2283. 72 0.001090 2 Cl d 2
  2284. 73 0.006556 2 Cl d -2
  2285. 74 0.003121 2 Cl d -1
  2286. 75 0.002109 2 Cl d 0
  2287. 76 0.002990 2 Cl d 1
  2288. 77 0.004909 2 Cl d 2
  2289. 78 -0.001679 2 Cl d -2
  2290. 79 -0.000385 2 Cl d -1
  2291. 80 -0.000757 2 Cl d 0
  2292. 81 -0.000457 2 Cl d 1
  2293. 82 -0.001647 2 Cl d 2
  2294. 83 0.000441 2 Cl f -3
  2295. 84 0.000605 2 Cl f -2
  2296. 85 0.000168 2 Cl f -1
  2297. 86 0.000255 2 Cl f 0
  2298. 87 0.000125 2 Cl f 1
  2299. 88 0.000188 2 Cl f 2
  2300. 89 0.000643 2 Cl f 3
  2301. 90 0.000417 2 Cl f -3
  2302. 91 0.000210 2 Cl f -2
  2303. 92 0.000203 2 Cl f -1
  2304. 93 0.000019 2 Cl f 0
  2305. 94 0.000075 2 Cl f 1
  2306. 95 0.000017 2 Cl f 2
  2307. 96 -0.000014 2 Cl f 3
  2308. 97 1.000072 3 Cl s
  2309. 98 0.937907 3 Cl s
  2310. 99 0.589732 3 Cl s
  2311. 100 0.097046 3 Cl s
  2312. 101 0.336649 3 Cl s
  2313. 102 -0.012604 3 Cl s
  2314. 103 0.968571 3 Cl px
  2315. 104 0.970090 3 Cl py
  2316. 105 0.969612 3 Cl pz
  2317. 106 0.435702 3 Cl px
  2318. 107 0.523409 3 Cl py
  2319. 108 0.480593 3 Cl pz
  2320. 109 0.161100 3 Cl px
  2321. 110 0.194349 3 Cl py
  2322. 111 0.175500 3 Cl pz
  2323. 112 0.156853 3 Cl px
  2324. 113 0.235628 3 Cl py
  2325. 114 0.218762 3 Cl pz
  2326. 115 -0.001168 3 Cl px
  2327. 116 0.001683 3 Cl py
  2328. 117 0.001421 3 Cl pz
  2329. 118 0.002028 3 Cl d -2
  2330. 119 0.000777 3 Cl d -1
  2331. 120 0.000496 3 Cl d 0
  2332. 121 0.002384 3 Cl d 1
  2333. 122 0.001539 3 Cl d 2
  2334. 123 0.005545 3 Cl d -2
  2335. 124 0.002161 3 Cl d -1
  2336. 125 0.001832 3 Cl d 0
  2337. 126 0.005536 3 Cl d 1
  2338. 127 0.004628 3 Cl d 2
  2339. 128 -0.002841 3 Cl d -2
  2340. 129 -0.000923 3 Cl d -1
  2341. 130 -0.000147 3 Cl d 0
  2342. 131 -0.001143 3 Cl d 1
  2343. 132 0.000125 3 Cl d 2
  2344. 133 0.000532 3 Cl f -3
  2345. 134 0.000574 3 Cl f -2
  2346. 135 0.000049 3 Cl f -1
  2347. 136 0.000262 3 Cl f 0
  2348. 137 0.000222 3 Cl f 1
  2349. 138 0.000458 3 Cl f 2
  2350. 139 0.000331 3 Cl f 3
  2351. 140 -0.000010 3 Cl f -3
  2352. 141 0.000073 3 Cl f -2
  2353. 142 0.000058 3 Cl f -1
  2354. 143 -0.000001 3 Cl f 0
  2355. 144 0.000256 3 Cl f 1
  2356. 145 0.000215 3 Cl f 2
  2357. 146 0.000334 3 Cl f 3
  2358.  
  2359. Atom Charge Shell Charges
  2360. ----------- ------ -------------------------------------------------------
  2361. 1 C 6 3.07 0.98 0.50 0.11 0.33 0.04 0.27 0.58 0.18 0.01 0.01 0.07 -0.01 0.00 0.01
  2362. 2 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2363. 3 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2364.  
  2365. Mulliken analysis of the beta density
  2366. -------------------------------------
  2367.  
  2368. Bfn. Population Atom+Function
  2369. ---------------------------------
  2370. 1 0.977744 1 C s
  2371. 2 0.503401 1 C s
  2372. 3 0.107583 1 C s
  2373. 4 0.326490 1 C s
  2374. 5 0.040652 1 C s
  2375. 6 0.076554 1 C px
  2376. 7 0.150158 1 C py
  2377. 8 0.041527 1 C pz
  2378. 9 0.176100 1 C px
  2379. 10 0.297910 1 C py
  2380. 11 0.103480 1 C pz
  2381. 12 0.039049 1 C px
  2382. 13 0.098280 1 C py
  2383. 14 0.041141 1 C pz
  2384. 15 0.002344 1 C px
  2385. 16 0.001030 1 C py
  2386. 17 0.001702 1 C pz
  2387. 18 0.003163 1 C d -2
  2388. 19 0.001565 1 C d -1
  2389. 20 0.001089 1 C d 0
  2390. 21 0.001582 1 C d 1
  2391. 22 0.001424 1 C d 2
  2392. 23 0.018875 1 C d -2
  2393. 24 0.011893 1 C d -1
  2394. 25 0.009983 1 C d 0
  2395. 26 0.010375 1 C d 1
  2396. 27 0.014031 1 C d 2
  2397. 28 -0.001629 1 C d -2
  2398. 29 0.000813 1 C d -1
  2399. 30 -0.000539 1 C d 0
  2400. 31 -0.002394 1 C d 1
  2401. 32 -0.003928 1 C d 2
  2402. 33 0.000788 1 C f -3
  2403. 34 0.000754 1 C f -2
  2404. 35 0.000351 1 C f -1
  2405. 36 0.000319 1 C f 0
  2406. 37 0.000484 1 C f 1
  2407. 38 0.000440 1 C f 2
  2408. 39 0.000745 1 C f 3
  2409. 40 0.002861 1 C f -3
  2410. 41 0.001468 1 C f -2
  2411. 42 0.001957 1 C f -1
  2412. 43 0.000411 1 C f 0
  2413. 44 0.001246 1 C f 1
  2414. 45 0.001217 1 C f 2
  2415. 46 0.002691 1 C f 3
  2416. 47 1.000072 2 Cl s
  2417. 48 0.937907 2 Cl s
  2418. 49 0.589730 2 Cl s
  2419. 50 0.097046 2 Cl s
  2420. 51 0.336710 2 Cl s
  2421. 52 -0.012573 2 Cl s
  2422. 53 0.969355 2 Cl px
  2423. 54 0.969029 2 Cl py
  2424. 55 0.969892 2 Cl pz
  2425. 56 0.476823 2 Cl px
  2426. 57 0.467633 2 Cl py
  2427. 58 0.495254 2 Cl pz
  2428. 59 0.175987 2 Cl px
  2429. 60 0.174136 2 Cl py
  2430. 61 0.180809 2 Cl pz
  2431. 62 0.202633 2 Cl px
  2432. 63 0.173733 2 Cl py
  2433. 64 0.235109 2 Cl pz
  2434. 65 0.001627 2 Cl px
  2435. 66 -0.002095 2 Cl py
  2436. 67 0.002422 2 Cl pz
  2437. 68 0.003090 2 Cl d -2
  2438. 69 0.001308 2 Cl d -1
  2439. 70 0.000723 2 Cl d 0
  2440. 71 0.001001 2 Cl d 1
  2441. 72 0.001090 2 Cl d 2
  2442. 73 0.006556 2 Cl d -2
  2443. 74 0.003121 2 Cl d -1
  2444. 75 0.002109 2 Cl d 0
  2445. 76 0.002990 2 Cl d 1
  2446. 77 0.004909 2 Cl d 2
  2447. 78 -0.001679 2 Cl d -2
  2448. 79 -0.000385 2 Cl d -1
  2449. 80 -0.000757 2 Cl d 0
  2450. 81 -0.000457 2 Cl d 1
  2451. 82 -0.001647 2 Cl d 2
  2452. 83 0.000441 2 Cl f -3
  2453. 84 0.000605 2 Cl f -2
  2454. 85 0.000168 2 Cl f -1
  2455. 86 0.000255 2 Cl f 0
  2456. 87 0.000125 2 Cl f 1
  2457. 88 0.000188 2 Cl f 2
  2458. 89 0.000643 2 Cl f 3
  2459. 90 0.000417 2 Cl f -3
  2460. 91 0.000210 2 Cl f -2
  2461. 92 0.000203 2 Cl f -1
  2462. 93 0.000019 2 Cl f 0
  2463. 94 0.000075 2 Cl f 1
  2464. 95 0.000017 2 Cl f 2
  2465. 96 -0.000014 2 Cl f 3
  2466. 97 1.000072 3 Cl s
  2467. 98 0.937907 3 Cl s
  2468. 99 0.589732 3 Cl s
  2469. 100 0.097046 3 Cl s
  2470. 101 0.336649 3 Cl s
  2471. 102 -0.012604 3 Cl s
  2472. 103 0.968571 3 Cl px
  2473. 104 0.970090 3 Cl py
  2474. 105 0.969612 3 Cl pz
  2475. 106 0.435702 3 Cl px
  2476. 107 0.523409 3 Cl py
  2477. 108 0.480593 3 Cl pz
  2478. 109 0.161100 3 Cl px
  2479. 110 0.194349 3 Cl py
  2480. 111 0.175500 3 Cl pz
  2481. 112 0.156853 3 Cl px
  2482. 113 0.235628 3 Cl py
  2483. 114 0.218762 3 Cl pz
  2484. 115 -0.001168 3 Cl px
  2485. 116 0.001683 3 Cl py
  2486. 117 0.001421 3 Cl pz
  2487. 118 0.002028 3 Cl d -2
  2488. 119 0.000777 3 Cl d -1
  2489. 120 0.000496 3 Cl d 0
  2490. 121 0.002384 3 Cl d 1
  2491. 122 0.001539 3 Cl d 2
  2492. 123 0.005545 3 Cl d -2
  2493. 124 0.002161 3 Cl d -1
  2494. 125 0.001832 3 Cl d 0
  2495. 126 0.005536 3 Cl d 1
  2496. 127 0.004628 3 Cl d 2
  2497. 128 -0.002841 3 Cl d -2
  2498. 129 -0.000923 3 Cl d -1
  2499. 130 -0.000147 3 Cl d 0
  2500. 131 -0.001143 3 Cl d 1
  2501. 132 0.000125 3 Cl d 2
  2502. 133 0.000532 3 Cl f -3
  2503. 134 0.000574 3 Cl f -2
  2504. 135 0.000049 3 Cl f -1
  2505. 136 0.000262 3 Cl f 0
  2506. 137 0.000222 3 Cl f 1
  2507. 138 0.000458 3 Cl f 2
  2508. 139 0.000331 3 Cl f 3
  2509. 140 -0.000010 3 Cl f -3
  2510. 141 0.000073 3 Cl f -2
  2511. 142 0.000058 3 Cl f -1
  2512. 143 -0.000001 3 Cl f 0
  2513. 144 0.000256 3 Cl f 1
  2514. 145 0.000215 3 Cl f 2
  2515. 146 0.000334 3 Cl f 3
  2516.  
  2517. Atom Charge Shell Charges
  2518. ----------- ------ -------------------------------------------------------
  2519. 1 C 6 3.07 0.98 0.50 0.11 0.33 0.04 0.27 0.58 0.18 0.01 0.01 0.07 -0.01 0.00 0.01
  2520. 2 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2521. 3 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2522.  
  2523. Mulliken analysis of the spin density
  2524. -------------------------------------
  2525.  
  2526. Bfn. Population Atom+Function
  2527. ---------------------------------
  2528. 1 0.000000 1 C s
  2529. 2 0.000000 1 C s
  2530. 3 0.000000 1 C s
  2531. 4 -0.000000 1 C s
  2532. 5 -0.000000 1 C s
  2533. 6 0.000000 1 C px
  2534. 7 -0.000000 1 C py
  2535. 8 0.000000 1 C pz
  2536. 9 0.000000 1 C px
  2537. 10 0.000000 1 C py
  2538. 11 0.000000 1 C pz
  2539. 12 -0.000000 1 C px
  2540. 13 0.000000 1 C py
  2541. 14 -0.000000 1 C pz
  2542. 15 -0.000000 1 C px
  2543. 16 0.000000 1 C py
  2544. 17 -0.000000 1 C pz
  2545. 18 -0.000000 1 C d -2
  2546. 19 -0.000000 1 C d -1
  2547. 20 -0.000000 1 C d 0
  2548. 21 -0.000000 1 C d 1
  2549. 22 -0.000000 1 C d 2
  2550. 23 0.000000 1 C d -2
  2551. 24 0.000000 1 C d -1
  2552. 25 0.000000 1 C d 0
  2553. 26 0.000000 1 C d 1
  2554. 27 0.000000 1 C d 2
  2555. 28 0.000000 1 C d -2
  2556. 29 0.000000 1 C d -1
  2557. 30 0.000000 1 C d 0
  2558. 31 0.000000 1 C d 1
  2559. 32 0.000000 1 C d 2
  2560. 33 0.000000 1 C f -3
  2561. 34 0.000000 1 C f -2
  2562. 35 0.000000 1 C f -1
  2563. 36 -0.000000 1 C f 0
  2564. 37 -0.000000 1 C f 1
  2565. 38 0.000000 1 C f 2
  2566. 39 0.000000 1 C f 3
  2567. 40 -0.000000 1 C f -3
  2568. 41 0.000000 1 C f -2
  2569. 42 0.000000 1 C f -1
  2570. 43 -0.000000 1 C f 0
  2571. 44 0.000000 1 C f 1
  2572. 45 0.000000 1 C f 2
  2573. 46 0.000000 1 C f 3
  2574. 47 0.000000 2 Cl s
  2575. 48 0.000000 2 Cl s
  2576. 49 0.000000 2 Cl s
  2577. 50 0.000000 2 Cl s
  2578. 51 -0.000000 2 Cl s
  2579. 52 -0.000000 2 Cl s
  2580. 53 0.000000 2 Cl px
  2581. 54 0.000000 2 Cl py
  2582. 55 0.000000 2 Cl pz
  2583. 56 0.000000 2 Cl px
  2584. 57 0.000000 2 Cl py
  2585. 58 0.000000 2 Cl pz
  2586. 59 -0.000000 2 Cl px
  2587. 60 -0.000000 2 Cl py
  2588. 61 -0.000000 2 Cl pz
  2589. 62 0.000000 2 Cl px
  2590. 63 0.000000 2 Cl py
  2591. 64 -0.000000 2 Cl pz
  2592. 65 0.000000 2 Cl px
  2593. 66 0.000000 2 Cl py
  2594. 67 0.000000 2 Cl pz
  2595. 68 -0.000000 2 Cl d -2
  2596. 69 -0.000000 2 Cl d -1
  2597. 70 -0.000000 2 Cl d 0
  2598. 71 0.000000 2 Cl d 1
  2599. 72 -0.000000 2 Cl d 2
  2600. 73 0.000000 2 Cl d -2
  2601. 74 0.000000 2 Cl d -1
  2602. 75 0.000000 2 Cl d 0
  2603. 76 0.000000 2 Cl d 1
  2604. 77 0.000000 2 Cl d 2
  2605. 78 0.000000 2 Cl d -2
  2606. 79 0.000000 2 Cl d -1
  2607. 80 0.000000 2 Cl d 0
  2608. 81 -0.000000 2 Cl d 1
  2609. 82 0.000000 2 Cl d 2
  2610. 83 0.000000 2 Cl f -3
  2611. 84 0.000000 2 Cl f -2
  2612. 85 0.000000 2 Cl f -1
  2613. 86 0.000000 2 Cl f 0
  2614. 87 0.000000 2 Cl f 1
  2615. 88 -0.000000 2 Cl f 2
  2616. 89 0.000000 2 Cl f 3
  2617. 90 -0.000000 2 Cl f -3
  2618. 91 0.000000 2 Cl f -2
  2619. 92 0.000000 2 Cl f -1
  2620. 93 0.000000 2 Cl f 0
  2621. 94 0.000000 2 Cl f 1
  2622. 95 0.000000 2 Cl f 2
  2623. 96 0.000000 2 Cl f 3
  2624. 97 0.000000 3 Cl s
  2625. 98 -0.000000 3 Cl s
  2626. 99 0.000000 3 Cl s
  2627. 100 -0.000000 3 Cl s
  2628. 101 0.000000 3 Cl s
  2629. 102 0.000000 3 Cl s
  2630. 103 0.000000 3 Cl px
  2631. 104 -0.000000 3 Cl py
  2632. 105 0.000000 3 Cl pz
  2633. 106 -0.000000 3 Cl px
  2634. 107 0.000000 3 Cl py
  2635. 108 0.000000 3 Cl pz
  2636. 109 0.000000 3 Cl px
  2637. 110 0.000000 3 Cl py
  2638. 111 -0.000000 3 Cl pz
  2639. 112 0.000000 3 Cl px
  2640. 113 -0.000000 3 Cl py
  2641. 114 -0.000000 3 Cl pz
  2642. 115 0.000000 3 Cl px
  2643. 116 -0.000000 3 Cl py
  2644. 117 -0.000000 3 Cl pz
  2645. 118 -0.000000 3 Cl d -2
  2646. 119 -0.000000 3 Cl d -1
  2647. 120 0.000000 3 Cl d 0
  2648. 121 0.000000 3 Cl d 1
  2649. 122 0.000000 3 Cl d 2
  2650. 123 0.000000 3 Cl d -2
  2651. 124 0.000000 3 Cl d -1
  2652. 125 0.000000 3 Cl d 0
  2653. 126 0.000000 3 Cl d 1
  2654. 127 -0.000000 3 Cl d 2
  2655. 128 0.000000 3 Cl d -2
  2656. 129 0.000000 3 Cl d -1
  2657. 130 -0.000000 3 Cl d 0
  2658. 131 -0.000000 3 Cl d 1
  2659. 132 -0.000000 3 Cl d 2
  2660. 133 -0.000000 3 Cl f -3
  2661. 134 0.000000 3 Cl f -2
  2662. 135 0.000000 3 Cl f -1
  2663. 136 -0.000000 3 Cl f 0
  2664. 137 0.000000 3 Cl f 1
  2665. 138 -0.000000 3 Cl f 2
  2666. 139 0.000000 3 Cl f 3
  2667. 140 0.000000 3 Cl f -3
  2668. 141 0.000000 3 Cl f -2
  2669. 142 -0.000000 3 Cl f -1
  2670. 143 0.000000 3 Cl f 0
  2671. 144 -0.000000 3 Cl f 1
  2672. 145 -0.000000 3 Cl f 2
  2673. 146 0.000000 3 Cl f 3
  2674.  
  2675. Atom Charge Shell Charges
  2676. ----------- ------ -------------------------------------------------------
  2677. 1 C 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
  2678. 2 Cl 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
  2679. 3 Cl 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
  2680.  
  2681. Multipole analysis of the density wrt the origin
  2682. ------------------------------------------------
  2683.  
  2684. L x y z total alpha beta nuclear
  2685. - - - - ----- ----- ---- -------
  2686. 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
  2687.  
  2688. 1 1 0 0 0.053103 0.026552 0.026552 0.000000
  2689. 1 0 1 0 -0.295498 -0.147749 -0.147749 -0.000000
  2690. 1 0 0 1 0.031685 0.015843 0.015843 0.000000
  2691.  
  2692. 2 2 0 0 -22.357981 -99.261018 -99.261018 176.164055
  2693. 2 1 1 0 0.437030 -19.194915 -19.194915 38.826860
  2694. 2 1 0 1 0.074150 -52.527137 -52.527137 105.128423
  2695. 2 0 2 0 -24.690885 -26.336599 -26.336599 27.982312
  2696. 2 0 1 1 0.260767 -11.455006 -11.455006 23.170779
  2697. 2 0 0 2 -22.437958 -42.587425 -42.587425 62.736892
  2698.  
  2699.  
  2700. Wrote molecular orbitals to ./dccsinglet.movecs
  2701.  
  2702.  
  2703. Parallel integral file used 1303 records with 0 large values
  2704.  
  2705.  
  2706. Read molecular orbitals from ./dccsinglet.movecs
  2707.  
  2708.  
  2709. Read molecular orbitals from ./dccsinglet.movecs
  2710.  
  2711.  
  2712. Schwarz integral screening summary
  2713. ----------------------------------
  2714.  
  2715. No. of atom pairs = 6
  2716. No. of shell pairs = 1081
  2717.  
  2718. Atomic screening
  2719.  
  2720. value no. value no. value no. value no.
  2721. -------- ------ -------- ------ -------- ------ -------- ------
  2722. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  2723. 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0
  2724. 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0
  2725. 1.00D-02 0 1.00D-01 0 1.00D+00 4 1.00D+01 2
  2726.  
  2727.  
  2728. Shell screening
  2729.  
  2730. value no. value no. value no. value no.
  2731. -------- ------ -------- ------ -------- ------ -------- ------
  2732. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  2733. 1.00D-10 1 1.00D-09 0 1.00D-08 4 1.00D-07 7
  2734. 1.00D-06 12 1.00D-05 25 1.00D-04 27 1.00D-03 49
  2735. 1.00D-02 112 1.00D-01 558 1.00D+00 284 1.00D+01 2
  2736.  
  2737.  
  2738. NWChem Extensible Many-Electron Theory Module
  2739. ---------------------------------------------
  2740.  
  2741. ======================================================
  2742. This portion of the program was automatically
  2743. generated by a Tensor Contraction Engine (TCE).
  2744. The development of this portion of the program
  2745. and TCE was supported by US Department of Energy,
  2746. Office of Science, Office of Basic Energy Science.
  2747. TCE is a product of Battelle and PNNL.
  2748. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
  2749. ======================================================
  2750.  
  2751. General Information
  2752. -------------------
  2753. Number of processors : 2
  2754. Wavefunction type : Unrestricted Hartree-Fock
  2755. No. of electrons : 40
  2756. Alpha electrons : 20
  2757. Beta electrons : 20
  2758. No. of orbitals : 292
  2759. Alpha orbitals : 146
  2760. Beta orbitals : 146
  2761. Alpha frozen cores : 0
  2762. Beta frozen cores : 0
  2763. Alpha frozen virtuals : 0
  2764. Beta frozen virtuals : 0
  2765. Spin multiplicity : singlet
  2766. Number of AO functions : 146
  2767. Number of AO shells : 46
  2768. Use of symmetry is : off
  2769. Symmetry adaption is : off
  2770. Schwarz screening : 0.10D-09
  2771.  
  2772. Correlation Information
  2773. -----------------------
  2774. Calculation type : Coupled-cluster singles & doubles
  2775. Perturbative correction : none
  2776. Max iterations : 100
  2777. Residual threshold : 0.10D-06
  2778. T(0) DIIS level shift : 0.00D+00
  2779. L(0) DIIS level shift : 0.00D+00
  2780. T(1) DIIS level shift : 0.00D+00
  2781. L(1) DIIS level shift : 0.00D+00
  2782. T(R) DIIS level shift : 0.00D+00
  2783. T(I) DIIS level shift : 0.00D+00
  2784. CC-T/L Amplitude update : 5-th order DIIS
  2785. I/O scheme : Shared File Library
  2786. L-threshold : 0.10D-06
  2787. EOM-threshold : 0.10D-06
  2788. no EOMCCSD initial starts read in
  2789. TCE RESTART OPTIONS
  2790. READ_INT: F
  2791. WRITE_INT: F
  2792. READ_TA: F
  2793. WRITE_TA: F
  2794. READ_XA: F
  2795. WRITE_XA: F
  2796. READ_IN3: F
  2797. WRITE_IN3: F
  2798. SLICE: F
  2799. XMEM: 0
  2800. D4D5: F
  2801.  
  2802. Memory Information
  2803. ------------------
  2804. Available GA space size is 943675768 doubles
  2805. Available MA space size is 419423996 doubles
  2806.  
  2807. Maximum block size 36 doubles
  2808.  
  2809. tile_dim = 32
  2810.  
  2811. Block Spin Irrep Size Offset Alpha
  2812. -------------------------------------------------
  2813. 1 alpha a 20 doubles 0 1
  2814. 2 beta a 20 doubles 20 2
  2815. 3 alpha a 31 doubles 40 3
  2816. 4 alpha a 32 doubles 71 4
  2817. 5 alpha a 31 doubles 103 5
  2818. 6 alpha a 32 doubles 134 6
  2819. 7 beta a 31 doubles 166 7
  2820. 8 beta a 32 doubles 197 8
  2821. 9 beta a 31 doubles 229 9
  2822. 10 beta a 32 doubles 260 10
  2823.  
  2824. Global files accessible by all nodes assumed
  2825. 1:Floating Point Exception error, status=: 8
  2826. (rank:1 hostname:mbe-laptop pid:17964):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigFpeHandler():249 cond:0
  2827. 0:Terminate signal was sent, status=: 15
  2828. (rank:0 hostname:mbe-laptop pid:17963):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
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