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  1.  
  2. -----------------------------------------------------------------------
  3. Psi4: An Open-Source Ab Initio Electronic Structure Package
  4. Psi4 1.1 release
  5.  
  6. Git: Rev {HEAD} add49b9
  7.  
  8.  
  9. R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
  10. A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
  11. R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
  12. H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
  13. P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
  14. F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
  15. J. Chem. Theory Comput. in press (2017).
  16. (doi: 10.1021/acs.jctc.7b00174)
  17.  
  18. -----------------------------------------------------------------------
  19.  
  20.  
  21. Psi4 started on: Sunday, 11 June 2017 12:33AM
  22.  
  23. Process ID: 7238
  24. PSIDATADIR: /home/cresset/anaconda2/envs/psi4sub/share/psi4
  25. Memory: 500.0 MiB
  26. Threads: 8
  27.  
  28. ==> Input File <==
  29.  
  30. --------------------------------------------------------------------------
  31. #optimize with HF/6-31g*
  32. memory 8 GB
  33. molecule my_mol {
  34. O 1.245400 -2.373600 2.166800
  35. C 0.829100 -1.370100 1.294900
  36. C 1.670000 -0.579700 0.465500
  37. C 3.154100 -0.670300 0.372900
  38. C 4.092900 0.640800 0.484600
  39. C 3.489100 0.116600 -0.807600
  40. N 2.369600 0.988900 -1.092600
  41. C 2.731600 2.330700 -0.684300
  42. C 4.114000 2.089700 -0.111400
  43. C 4.683300 3.143600 0.741500
  44. C 5.142100 4.065700 1.370900
  45. C 1.256200 0.415400 -0.451200
  46. N -0.017600 0.846300 -0.681200
  47. C -1.093400 0.313300 -0.057700
  48. O -2.212200 0.731300 -0.315700
  49. S -0.834000 -0.958600 1.089400
  50. H 3.688600 -1.499100 0.867000
  51. H 5.133600 0.270900 0.617200
  52. H 4.082900 -0.340500 -1.629000
  53. H 2.045500 2.699900 0.110200
  54. H 2.748200 3.065400 -1.523700
  55. H 4.779400 2.105400 -1.007200
  56. H 5.535100 4.914300 1.869800
  57. H 2.139100 -2.731200 2.389400
  58.  
  59. }
  60. set {
  61. basis 6-31G*
  62. scf_type df
  63. guess sad
  64. ints_tolerance 1.0E-8
  65. }
  66.  
  67. energy, wfn = optimize('scf', return_wfn=True)
  68. fchk_writer = psi4.FCHKWriter(wfn)
  69. fchk_writer.write('output.fchk')
  70.  
  71. --------------------------------------------------------------------------
  72.  
  73. Memory set to 7.451 GiB by Python driver.
  74. gradient() will perform analytic gradient computation.
  75.  
  76. *** tstart() called on cresset-Alienware-15-R3
  77. *** at Sun Jun 11 00:33:23 2017
  78.  
  79. => Loading Basis Set <=
  80.  
  81. Name: 6-31G*
  82. Role: ORBITAL
  83. Keyword: BASIS
  84. atoms 1, 15 entry O line 136 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/6-31gs.gbs
  85. atoms 2-6, 8-12, 14 entry C line 102 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/6-31gs.gbs
  86. atoms 7, 13 entry N line 119 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/6-31gs.gbs
  87. atoms 16 entry S line 307 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/6-31gs.gbs
  88. atoms 17-24 entry H line 35 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/6-31gs.gbs
  89.  
  90. There are an even number of electrons - assuming singlet.
  91. Specify the multiplicity in the molecule input block.
  92.  
  93.  
  94. ---------------------------------------------------------
  95. SCF
  96. by Justin Turney, Rob Parrish, and Andy Simmonett
  97. RHF Reference
  98. 8 Threads, 7629 MiB Core
  99. ---------------------------------------------------------
  100.  
  101. ==> Geometry <==
  102.  
  103. Molecular point group: c1
  104. Full point group: C1
  105.  
  106. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  107.  
  108. Center X Y Z Mass
  109. ------------ ----------------- ----------------- ----------------- -----------------
  110. O -0.401033285221 -2.818719912906 1.853375624149 15.994914619560
  111. C -0.817333285221 -1.815219912906 0.981475624149 12.000000000000
  112. C 0.023566714779 -1.024819912906 0.152075624149 12.000000000000
  113. C 1.507666714779 -1.115419912906 0.059475624149 12.000000000000
  114. C 2.446466714779 0.195680087094 0.171175624149 12.000000000000
  115. C 1.842666714779 -0.328519912906 -1.121024375851 12.000000000000
  116. N 0.723166714779 0.543780087094 -1.406024375851 14.003074004780
  117. C 1.085166714779 1.885580087094 -0.997724375851 12.000000000000
  118. C 2.467566714779 1.644580087094 -0.424824375851 12.000000000000
  119. C 3.036866714779 2.698480087094 0.428075624149 12.000000000000
  120. C 3.495666714779 3.620580087094 1.057475624149 12.000000000000
  121. C -0.390233285221 -0.029719912906 -0.764624375851 12.000000000000
  122. N -1.664033285221 0.401180087094 -0.994624375851 14.003074004780
  123. C -2.739833285221 -0.131819912906 -0.371124375851 12.000000000000
  124. O -3.858633285221 0.286180087094 -0.629124375851 15.994914619560
  125. S -2.480433285221 -1.403719912906 0.775975624149 31.972070999000
  126. H 2.042166714779 -1.944219912906 0.553575624149 1.007825032070
  127. H 3.487166714779 -0.174219912906 0.303775624149 1.007825032070
  128. H 2.436466714779 -0.785619912906 -1.942424375851 1.007825032070
  129. H 0.399066714779 2.254780087094 -0.203224375851 1.007825032070
  130. H 1.101766714779 2.620280087094 -1.837124375851 1.007825032070
  131. H 3.132966714779 1.660280087094 -1.320624375851 1.007825032070
  132. H 3.888666714779 4.469180087094 1.556375624149 1.007825032070
  133. H 0.492666714779 -3.176319912906 2.075975624149 1.007825032070
  134.  
  135. Running in c1 symmetry.
  136.  
  137. Rotational constants: A = 0.02980 B = 0.01098 C = 0.00929 [cm^-1]
  138. Rotational constants: A = 893.37658 B = 329.26284 C = 278.62930 [MHz]
  139. Nuclear repulsion = 1157.816418510247786
  140.  
  141. Charge = 0
  142. Multiplicity = 1
  143. Electrons = 120
  144. Nalpha = 60
  145. Nbeta = 60
  146.  
  147. ==> Algorithm <==
  148.  
  149. SCF Algorithm Type is DF.
  150. DIIS enabled.
  151. MOM disabled.
  152. Fractional occupation disabled.
  153. Guess Type is SAD.
  154. Energy threshold = 1.00e-08
  155. Density threshold = 1.00e-08
  156. Integral threshold = 1.00e-08
  157.  
  158. ==> Primary Basis <==
  159.  
  160. Basis Set: 6-31G*
  161. Blend: 6-31G*
  162. Number of shells: 114
  163. Number of basis function: 260
  164. Number of Cartesian functions: 260
  165. Spherical Harmonics?: false
  166. Max angular momentum: 2
  167.  
  168. => Loading Basis Set <=
  169.  
  170. Name: (6-31G* AUX)
  171. Role: JKFIT
  172. Keyword: DF_BASIS_SCF
  173. atoms 1, 15 entry O line 220 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/cc-pvdz-jkfit.gbs
  174. atoms 2-6, 8-12, 14 entry C line 120 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/cc-pvdz-jkfit.gbs
  175. atoms 7, 13 entry N line 170 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/cc-pvdz-jkfit.gbs
  176. atoms 16 entry S line 592 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/cc-pvdz-jkfit.gbs
  177. atoms 17-24 entry H line 50 file /home/cresset/anaconda2/envs/psi4sub/share/psi4/basis/cc-pvdz-jkfit.gbs
  178.  
  179. ==> Pre-Iterations <==
  180.  
  181. -------------------------------------------------------
  182. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  183. -------------------------------------------------------
  184. A 260 260 0 0 0 0
  185. -------------------------------------------------------
  186. Total 260 260 60 60 60 0
  187. -------------------------------------------------------
  188.  
  189. ==> Integral Setup <==
  190.  
  191. ==> DFJK: Density-Fitted J/K Matrices <==
  192.  
  193. J tasked: Yes
  194. K tasked: Yes
  195. wK tasked: No
  196. OpenMP threads: 8
  197. Integrals threads: 8
  198. Memory (MB): 5722
  199. Algorithm: Core
  200. Integral Cache: NONE
  201. Schwarz Cutoff: 1E-08
  202. Fitting Condition: 1E-12
  203.  
  204. => Auxiliary Basis Set <=
  205.  
  206. Basis Set: (6-31G* AUX)
  207. Blend: CC-PVDZ-JKFIT
  208. Number of shells: 468
  209. Number of basis function: 1545
  210. Number of Cartesian functions: 1545
  211. Spherical Harmonics?: false
  212. Max angular momentum: 3
  213.  
  214. Minimum eigenvalue in the overlap matrix is 3.3475905992E-04.
  215. Using Symmetric Orthogonalization.
  216.  
  217. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
  218.  
  219. ==> Iterations <==
  220.  
  221. Total Energy Delta E RMS |[F,P]|
  222.  
  223. @DF-RHF iter 0: -1084.75736881872717 -1.08476e+03 5.58316e-02
  224. @DF-RHF iter 1: -1076.51201564654843 8.24535e+00 5.59174e-03
  225. @DF-RHF iter 2: -1076.84451776767219 -3.32502e-01 5.03090e-03 DIIS
  226. @DF-RHF iter 3: -1077.03683331466004 -1.92316e-01 1.63371e-03 DIIS
  227. @DF-RHF iter 4: -1077.05687756059206 -2.00442e-02 3.27025e-04 DIIS
  228. @DF-RHF iter 5: -1077.05936594836999 -2.48839e-03 1.92512e-04 DIIS
  229. @DF-RHF iter 6: -1077.05996015230585 -5.94204e-04 7.01290e-05 DIIS
  230. @DF-RHF iter 7: -1077.06010306921326 -1.42917e-04 3.12471e-05 DIIS
  231. @DF-RHF iter 8: -1077.06013622613386 -3.31569e-05 1.33604e-05 DIIS
  232. @DF-RHF iter 9: -1077.06014221784858 -5.99171e-06 3.61119e-06 DIIS
  233. @DF-RHF iter 10: -1077.06014309320676 -8.75358e-07 2.67612e-06 DIIS
  234. @DF-RHF iter 11: -1077.06014323534669 -1.42140e-07 7.52757e-07 DIIS
  235. @DF-RHF iter 12: -1077.06014325771980 -2.23731e-08 6.07570e-07 DIIS
  236. @DF-RHF iter 13: -1077.06014326262220 -4.90240e-09 1.51843e-07 DIIS
  237. @DF-RHF iter 14: -1077.06014326363629 -1.01409e-09 7.01634e-08 DIIS
  238. @DF-RHF iter 15: -1077.06014326378067 -1.44382e-10 4.03647e-08 DIIS
  239. @DF-RHF iter 16: -1077.06014326381228 -3.16049e-11 6.14127e-09 DIIS
  240.  
  241. ==> Post-Iterations <==
  242.  
  243. Orbital Energies (a.u.)
  244. -----------------------
  245.  
  246. Doubly Occupied:
  247.  
  248. 1A -91.995861 2A -20.659733 3A -20.538221
  249. 4A -15.611634 5A -15.568682 6A -11.422698
  250. 7A -11.385911 8A -11.372705 9A -11.313084
  251. 10A -11.297461 11A -11.294390 12A -11.291124
  252. 13A -11.279460 14A -11.269190 15A -11.243225
  253. 16A -11.235850 17A -9.009976 18A -6.692619
  254. 19A -6.691132 20A -6.689453 21A -1.438254
  255. 22A -1.388096 23A -1.352706 24A -1.233845
  256. 25A -1.158960 26A -1.118968 27A -1.107576
  257. 28A -1.044918 29A -0.997230 30A -0.917227
  258. 31A -0.911830 32A -0.869087 33A -0.829464
  259. 34A -0.805837 35A -0.787718 36A -0.736658
  260. 37A -0.727183 38A -0.707397 39A -0.689722
  261. 40A -0.649986 41A -0.639751 42A -0.634247
  262. 43A -0.630860 44A -0.616293 45A -0.613921
  263. 46A -0.587168 47A -0.580565 48A -0.540548
  264. 49A -0.531671 50A -0.515415 51A -0.501285
  265. 52A -0.467847 53A -0.444594 54A -0.440301
  266. 55A -0.419154 56A -0.408339 57A -0.399215
  267. 58A -0.388639 59A -0.367751 60A -0.326253
  268.  
  269. Virtual:
  270.  
  271. 61A 0.052773 62A 0.119701 63A 0.125458
  272. 64A 0.178854 65A 0.192990 66A 0.201739
  273. 67A 0.204298 68A 0.222576 69A 0.226332
  274. 70A 0.254333 71A 0.266417 72A 0.271635
  275. 73A 0.279707 74A 0.296796 75A 0.305262
  276. 76A 0.319207 77A 0.329031 78A 0.333584
  277. 79A 0.347306 80A 0.363769 81A 0.395829
  278. 82A 0.406231 83A 0.431723 84A 0.452543
  279. 85A 0.462977 86A 0.470880 87A 0.480678
  280. 88A 0.518763 89A 0.528422 90A 0.533164
  281. 91A 0.551725 92A 0.562381 93A 0.611024
  282. 94A 0.627975 95A 0.646660 96A 0.679263
  283. 97A 0.690867 98A 0.716707 99A 0.718408
  284. 100A 0.723583 101A 0.749668 102A 0.753920
  285. 103A 0.762690 104A 0.768281 105A 0.782614
  286. 106A 0.804476 107A 0.810860 108A 0.827624
  287. 109A 0.841706 110A 0.849845 111A 0.867335
  288. 112A 0.885012 113A 0.897864 114A 0.903905
  289. 115A 0.917301 116A 0.925304 117A 0.927623
  290. 118A 0.935414 119A 0.960378 120A 0.973738
  291. 121A 0.991177 122A 0.996734 123A 1.007122
  292. 124A 1.027916 125A 1.033963 126A 1.041387
  293. 127A 1.054237 128A 1.067320 129A 1.070731
  294. 130A 1.084175 131A 1.086886 132A 1.098315
  295. 133A 1.112192 134A 1.113964 135A 1.116789
  296. 136A 1.131904 137A 1.161795 138A 1.167596
  297. 139A 1.188195 140A 1.197014 141A 1.206175
  298. 142A 1.214772 143A 1.228263 144A 1.234594
  299. 145A 1.267450 146A 1.271354 147A 1.286711
  300. 148A 1.307915 149A 1.312067 150A 1.344490
  301. 151A 1.349978 152A 1.388333 153A 1.403372
  302. 154A 1.445276 155A 1.477368 156A 1.495166
  303. 157A 1.501512 158A 1.527061 159A 1.559412
  304. 160A 1.564504 161A 1.590121 162A 1.608053
  305. 163A 1.672735 164A 1.693136 165A 1.712258
  306. 166A 1.742806 167A 1.774786 168A 1.789084
  307. 169A 1.808240 170A 1.817761 171A 1.826394
  308. 172A 1.849075 173A 1.858845 174A 1.875530
  309. 175A 1.891092 176A 1.907427 177A 1.931226
  310. 178A 1.961538 179A 1.972425 180A 1.988073
  311. 181A 2.020931 182A 2.044764 183A 2.065527
  312. 184A 2.076827 185A 2.085366 186A 2.094285
  313. 187A 2.111202 188A 2.135824 189A 2.145368
  314. 190A 2.156992 191A 2.177646 192A 2.192284
  315. 193A 2.214096 194A 2.220219 195A 2.233038
  316. 196A 2.245665 197A 2.266543 198A 2.284549
  317. 199A 2.291400 200A 2.329713 201A 2.355764
  318. 202A 2.361531 203A 2.374127 204A 2.431112
  319. 205A 2.437291 206A 2.462357 207A 2.472701
  320. 208A 2.500365 209A 2.527213 210A 2.537197
  321. 211A 2.556028 212A 2.580231 213A 2.608875
  322. 214A 2.627249 215A 2.650719 216A 2.697515
  323. 217A 2.714743 218A 2.740306 219A 2.797006
  324. 220A 2.815282 221A 2.849252 222A 2.854970
  325. 223A 2.868426 224A 2.908586 225A 2.928598
  326. 226A 2.949624 227A 2.963431 228A 2.980096
  327. 229A 3.011566 230A 3.042861 231A 3.059668
  328. 232A 3.095839 233A 3.114939 234A 3.143079
  329. 235A 3.159599 236A 3.200907 237A 3.210532
  330. 238A 3.262525 239A 3.321019 240A 3.346541
  331. 241A 3.376171 242A 3.553914 243A 3.641541
  332. 244A 3.766682 245A 4.261247 246A 4.346338
  333. 247A 4.420930 248A 4.518845 249A 4.561639
  334. 250A 4.577059 251A 4.658062 252A 4.718789
  335. 253A 4.721382 254A 4.787916 255A 4.817177
  336. 256A 4.861223 257A 4.936928 258A 5.071052
  337. 259A 5.244333 260A 5.248977
  338.  
  339. Final Occupation by Irrep:
  340. A
  341. DOCC [ 60 ]
  342.  
  343. Energy converged.
  344.  
  345. @DF-RHF Final Energy: -1077.06014326381228
  346.  
  347. => Energetics <=
  348.  
  349. Nuclear Repulsion Energy = 1157.8164185102477859
  350. One-Electron Energy = -3774.9753448960154856
  351. Two-Electron Energy = 1540.0987831219554209
  352. DFT Exchange-Correlation Energy = 0.0000000000000000
  353. Empirical Dispersion Energy = 0.0000000000000000
  354. PCM Polarization Energy = 0.0000000000000000
  355. EFP Energy = 0.0000000000000000
  356. Total Energy = -1077.0601432638122787
  357.  
  358.  
  359.  
  360. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  361.  
  362. Properties computed using the SCF density matrix
  363.  
  364. Nuclear Dipole Moment: (a.u.)
  365. X: 15.8359 Y: 4.5643 Z: -0.7295
  366.  
  367. Electronic Dipole Moment: (a.u.)
  368. X: -12.4858 Y: -5.8557 Z: 1.5901
  369.  
  370. Dipole Moment: (a.u.)
  371. X: 3.3501 Y: -1.2914 Z: 0.8606 Total: 3.6921
  372.  
  373. Dipole Moment: (Debye)
  374. X: 8.5152 Y: -3.2824 Z: 2.1874 Total: 9.3844
  375.  
  376.  
  377. *** tstop() called on cresset-Alienware-15-R3 at Sun Jun 11 00:33:54 2017
  378. Module time:
  379. user time = 144.05 seconds = 2.40 minutes
  380. system time = 5.70 seconds = 0.10 minutes
  381. total time = 31 seconds = 0.52 minutes
  382. Total time:
  383. user time = 144.05 seconds = 2.40 minutes
  384. system time = 5.70 seconds = 0.10 minutes
  385. total time = 31 seconds = 0.52 minutes
  386.  
  387. *** tstart() called on cresset-Alienware-15-R3
  388. *** at Sun Jun 11 00:33:54 2017
  389.  
  390.  
  391. ------------------------------------------------------------
  392. SCF GRAD
  393. Rob Parrish, Justin Turney,
  394. Andy Simmonett, and Alex Sokolov
  395. ------------------------------------------------------------
  396.  
  397. ==> Geometry <==
  398.  
  399. Molecular point group: c1
  400. Full point group: C1
  401.  
  402. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  403.  
  404. Center X Y Z Mass
  405. ------------ ----------------- ----------------- ----------------- -----------------
  406. O -0.401033285221 -2.818719912906 1.853375624149 15.994914619560
  407. C -0.817333285221 -1.815219912906 0.981475624149 12.000000000000
  408. C 0.023566714779 -1.024819912906 0.152075624149 12.000000000000
  409. C 1.507666714779 -1.115419912906 0.059475624149 12.000000000000
  410. C 2.446466714779 0.195680087094 0.171175624149 12.000000000000
  411. C 1.842666714779 -0.328519912906 -1.121024375851 12.000000000000
  412. N 0.723166714779 0.543780087094 -1.406024375851 14.003074004780
  413. C 1.085166714779 1.885580087094 -0.997724375851 12.000000000000
  414. C 2.467566714779 1.644580087094 -0.424824375851 12.000000000000
  415. C 3.036866714779 2.698480087094 0.428075624149 12.000000000000
  416. C 3.495666714779 3.620580087094 1.057475624149 12.000000000000
  417. C -0.390233285221 -0.029719912906 -0.764624375851 12.000000000000
  418. N -1.664033285221 0.401180087094 -0.994624375851 14.003074004780
  419. C -2.739833285221 -0.131819912906 -0.371124375851 12.000000000000
  420. O -3.858633285221 0.286180087094 -0.629124375851 15.994914619560
  421. S -2.480433285221 -1.403719912906 0.775975624149 31.972070999000
  422. H 2.042166714779 -1.944219912906 0.553575624149 1.007825032070
  423. H 3.487166714779 -0.174219912906 0.303775624149 1.007825032070
  424. H 2.436466714779 -0.785619912906 -1.942424375851 1.007825032070
  425. H 0.399066714779 2.254780087094 -0.203224375851 1.007825032070
  426. H 1.101766714779 2.620280087094 -1.837124375851 1.007825032070
  427. H 3.132966714779 1.660280087094 -1.320624375851 1.007825032070
  428. H 3.888666714779 4.469180087094 1.556375624149 1.007825032070
  429. H 0.492666714779 -3.176319912906 2.075975624149 1.007825032070
  430.  
  431. Nuclear repulsion = 1157.816418510247786
  432.  
  433. ==> Basis Set <==
  434.  
  435. Basis Set: 6-31G*
  436. Blend: 6-31G*
  437. Number of shells: 114
  438. Number of basis function: 260
  439. Number of Cartesian functions: 260
  440. Spherical Harmonics?: false
  441. Max angular momentum: 2
  442.  
  443. ==> DFJKGrad: Density-Fitted SCF Gradients <==
  444.  
  445. Gradient: 1
  446. J tasked: Yes
  447. K tasked: Yes
  448. wK tasked: No
  449. OpenMP threads: 8
  450. Integrals threads: 8
  451. Memory (MB): 5722
  452. Schwarz Cutoff: 1E-08
  453. Fitting Condition: 1E-12
  454.  
  455. => Auxiliary Basis Set <=
  456.  
  457. Basis Set: (6-31G* AUX)
  458. Blend: CC-PVDZ-JKFIT
  459. Number of shells: 468
  460. Number of basis function: 1545
  461. Number of Cartesian functions: 1545
  462. Spherical Harmonics?: false
  463. Max angular momentum: 3
  464.  
  465.  
  466. -Total Gradient:
  467. Atom X Y Z
  468. ------ ----------------- ----------------- -----------------
  469. 1 0.039190117662 -0.021441287723 0.013476490192
  470. 2 -0.093999248379 -0.032962070576 0.044205380434
  471. 3 0.003954333183 0.063655209164 -0.062213552890
  472. 4 0.018971339697 -0.031811526119 -0.035043550629
  473. 5 -0.041669244600 0.011836308069 0.061420152592
  474. 6 -0.039234309467 0.064511937145 0.018255725824
  475. 7 0.019654683846 0.035840656447 0.002096061813
  476. 8 0.017043685738 -0.037370218381 -0.011122307074
  477. 9 -0.018204344085 -0.023424760207 -0.022354424500
  478. 10 -0.005292298676 -0.042889913738 -0.026622505363
  479. 11 0.016436368313 0.032033604328 0.025201939046
  480. 12 0.095737998106 -0.032310739529 0.012303072479
  481. 13 -0.097371298953 0.009827040160 0.001018447233
  482. 14 0.012882889939 -0.061660000392 0.052530026323
  483. 15 -0.042094043724 0.040728537188 -0.032571140111
  484. 16 0.049454367462 0.063053844944 -0.061708963366
  485. 17 0.007023476696 -0.011457544971 0.025212753893
  486. 18 0.021251965748 -0.008615981516 -0.003243936701
  487. 19 0.014253885598 -0.019344299555 -0.010782079407
  488. 20 -0.009988689555 0.004518041897 0.018551364865
  489. 21 0.002632344918 0.016983152675 -0.016713967121
  490. 22 0.004411691200 0.013217007745 -0.019978878818
  491. 23 -0.000102788221 0.003784718285 -0.001559123676
  492. 24 0.025057117587 -0.036701715409 0.029643014958
  493.  
  494.  
  495. *** tstop() called on cresset-Alienware-15-R3 at Sun Jun 11 00:34:05 2017
  496. Module time:
  497. user time = 34.31 seconds = 0.57 minutes
  498. system time = 2.90 seconds = 0.05 minutes
  499. total time = 11 seconds = 0.18 minutes
  500. Total time:
  501. user time = 178.38 seconds = 2.97 minutes
  502. system time = 8.60 seconds = 0.14 minutes
  503. total time = 42 seconds = 0.70 minutes
  504.  
  505. -----------------------------------------
  506. OPTKING 2.0: for geometry optimizations
  507. - R.A. King, Bethel University
  508. -----------------------------------------
  509.  
  510. Internal coordinates to be generated automatically.
  511. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
  512. 21 22 23 24
  513. ---Fragment 1 Bond Connectivity---
  514. 1 : 2 24
  515. 2 : 1 3 16
  516. 3 : 2 4 12
  517. 4 : 3 5 6 17
  518. 5 : 4 6 9 18
  519. 6 : 4 5 7 19
  520. 7 : 6 8 12
  521. 8 : 7 9 20 21
  522. 9 : 5 8 10 22
  523. 10 : 9 11
  524. 11 : 10 23
  525. 12 : 3 7 13
  526. 13 : 12 14
  527. 14 : 13 15 16
  528. 15 : 14
  529. 16 : 2 14
  530. 17 : 4
  531. 18 : 5
  532. 19 : 6
  533. 20 : 8
  534. 21 : 8
  535. 22 : 9
  536. 23 : 11
  537. 24 : 1
  538.  
  539. trying 5 9 11 23
  540. passed phi is 3.04845
  541. trying 8 9 11 23
  542. passed phi is -0.99330
  543. trying 22 9 11 23
  544. passed phi is 0.96166
  545. ---Fragment 1 Geometry and Gradient---
  546. O -0.7578430792 -5.3266086807 3.5023723510
  547. C -1.5445360684 -3.4302685064 1.8547201357
  548. C 0.0445346368 -1.9366289709 0.2873812811
  549. C 2.8490771906 -2.1078381586 0.1123926412
  550. C 4.6231520842 0.3697817743 0.3234750503
  551. C 3.4821354451 -0.6208126646 -2.1184290586
  552. N 1.3665870394 1.0275954411 -2.6570010065
  553. C 2.0506678995 3.5632299662 -1.8854258265
  554. C 4.6630253056 3.1078059682 -0.8028017249
  555. C 5.7388463930 5.0993883397 0.8089456938
  556. C 6.6058527428 6.8419048068 1.9983393218
  557. C -0.7374340370 -0.0561624961 -1.4449306649
  558. N -3.1445671851 0.7581204946 -1.8795676755
  559. C -5.1775345588 -0.2491035343 -0.7013234316
  560. O -7.2917601563 0.5408019893 -1.1888727739
  561. S -4.6873396000 -2.6526462027 1.4663814154
  562. H 3.8591358086 -3.6740431775 1.0461063235
  563. H 6.5897900706 -0.3292279223 0.5740527355
  564. H 4.6042548228 -1.4846064799 -3.6706501042
  565. H 0.7541267997 4.2609168545 -0.3840384139
  566. H 2.0820373533 4.9516117561 -3.4716619424
  567. H 5.9204490744 3.1374746685 -2.4956183948
  568. H 7.3485151130 8.4455264032 2.9411236895
  569. H 0.9310051657 -6.0023747458 3.9230253882
  570. 0.0391901177 -0.0214412877 0.0134764902
  571. -0.0939992484 -0.0329620706 0.0442053804
  572. 0.0039543332 0.0636552092 -0.0622135529
  573. 0.0189713397 -0.0318115261 -0.0350435506
  574. -0.0416692446 0.0118363081 0.0614201526
  575. -0.0392343095 0.0645119371 0.0182557258
  576. 0.0196546838 0.0358406564 0.0020960618
  577. 0.0170436857 -0.0373702184 -0.0111223071
  578. -0.0182043441 -0.0234247602 -0.0223544245
  579. -0.0052922987 -0.0428899137 -0.0266225054
  580. 0.0164363683 0.0320336043 0.0252019390
  581. 0.0957379981 -0.0323107395 0.0123030725
  582. -0.0973712990 0.0098270402 0.0010184472
  583. 0.0128828899 -0.0616600004 0.0525300263
  584. -0.0420940437 0.0407285372 -0.0325711401
  585. 0.0494543675 0.0630538449 -0.0617089634
  586. 0.0070234767 -0.0114575450 0.0252127539
  587. 0.0212519657 -0.0086159815 -0.0032439367
  588. 0.0142538856 -0.0193442996 -0.0107820794
  589. -0.0099886896 0.0045180419 0.0185513649
  590. 0.0026323449 0.0169831527 -0.0167139671
  591. 0.0044116912 0.0132170077 -0.0199788788
  592. -0.0001027882 0.0037847183 -0.0015591237
  593. 0.0250571176 -0.0367017154 0.0296430150
  594.  
  595. Previous optimization step data not found. Starting new optimization.
  596.  
  597. ---Fragment 1 Intrafragment Coordinates---
  598. - Coordinate - - BOHR/RAD - - ANG/DEG -
  599. R(1,2) = 2.632442 1.393028
  600. R(1,24) = 1.867034 0.987992
  601. R(2,3) = 2.685639 1.421179
  602. R(2,16) = 3.260785 1.725533
  603. R(3,4) = 2.815207 1.489744
  604. R(3,12) = 2.673674 1.414847
  605. R(4,5) = 3.054586 1.616418
  606. R(4,6) = 2.754736 1.457744
  607. R(4,17) = 2.084475 1.103057
  608. R(5,6) = 2.871601 1.519586
  609. R(5,9) = 2.960889 1.566835
  610. R(5,18) = 2.102158 1.112414
  611. R(6,7) = 2.735481 1.447554
  612. R(6,19) = 2.101114 1.111862
  613. R(7,8) = 2.737286 1.448510
  614. R(7,12) = 2.659051 1.407109
  615. R(8,9) = 2.864245 1.515693
  616. R(8,20) = 2.102843 1.112777
  617. R(8,21) = 2.108254 1.115640
  618. R(9,10) = 2.778763 1.470458
  619. R(9,22) = 2.108939 1.116002
  620. R(10,11) = 2.280947 1.207025
  621. R(11,23) = 2.002996 1.059940
  622. R(12,13) = 2.578033 1.364237
  623. R(13,14) = 2.556505 1.352844
  624. R(14,15) = 2.309027 1.221884
  625. R(14,16) = 3.273569 1.732298
  626. B(1,2,3) = 2.200733 126.092718
  627. B(1,2,16) = 2.134554 122.300927
  628. B(2,1,24) = 2.307810 132.227785
  629. B(2,3,4) = 2.204214 126.292152
  630. B(2,3,12) = 2.209595 126.600485
  631. B(2,16,14) = 1.980441 113.470914
  632. B(3,2,16) = 1.947814 111.601532
  633. B(3,4,5) = 2.123472 121.665979
  634. B(3,4,6) = 1.819806 104.267213
  635. B(3,4,17) = 2.095064 120.038300
  636. B(3,12,7) = 1.928979 110.522365
  637. B(3,12,13) = 2.219889 127.190272
  638. B(4,3,12) = 1.869061 107.089301
  639. B(4,5,6) = 0.965092 55.295687
  640. B(4,5,9) = 2.391459 137.020509
  641. B(4,5,18) = 1.856543 106.372076
  642. B(4,6,5) = 1.147125 65.725447
  643. B(4,6,7) = 1.882837 107.878612
  644. B(4,6,19) = 2.093319 119.938336
  645. B(5,4,6) = 1.029375 58.978866
  646. B(5,4,17) = 1.872410 107.281172
  647. B(5,6,7) = 1.840913 105.476536
  648. B(5,6,19) = 2.162562 123.905694
  649. B(5,9,8) = 1.853060 106.172495
  650. B(5,9,10) = 2.034597 116.573812
  651. B(5,9,22) = 1.903255 109.048478
  652. B(6,4,17) = 2.287605 131.070112
  653. B(6,5,9) = 1.571679 90.050592
  654. B(6,5,18) = 1.937335 111.001107
  655. B(6,7,8) = 1.885398 108.025345
  656. B(6,7,12) = 1.851046 106.057124
  657. B(7,6,19) = 2.112171 121.018479
  658. B(7,8,9) = 1.759095 100.788714
  659. B(7,8,20) = 1.933183 110.763243
  660. B(7,8,21) = 1.984135 113.682540
  661. B(7,12,13) = 2.133211 122.224015
  662. B(8,7,12) = 2.033991 116.539089
  663. B(8,9,10) = 2.046976 117.283103
  664. B(8,9,22) = 1.811273 103.778308
  665. B(9,5,18) = 1.917963 109.891181
  666. B(9,8,20) = 1.923279 110.195773
  667. B(9,8,21) = 1.955764 112.057007
  668. L(9,10,11) = 3.066001 175.668899
  669. l(9,10,11) = 3.141593 180.000000
  670. B(10,9,22) = 1.797387 102.982692
  671. L(10,11,23) = 3.078272 176.371991
  672. l(10,11,23) = 3.141593 180.000000
  673. B(12,13,14) = 2.141656 122.707831
  674. B(13,14,15) = 2.089818 119.737735
  675. B(13,14,16) = 2.066197 118.384379
  676. B(15,14,16) = 2.127164 121.877501
  677. B(20,8,21) = 1.904848 109.139764
  678. D(1,2,3,4) = -0.003194 -0.183016
  679. D(1,2,3,12) = 3.107881 178.068442
  680. D(1,2,16,14) = -3.134787 -179.610057
  681. D(2,3,4,5) = -2.274150 -130.299225
  682. D(2,3,4,6) = 2.925181 167.600547
  683. D(2,3,4,17) = 0.159694 9.149774
  684. D(2,3,12,7) = 3.139418 179.875419
  685. D(2,3,12,13) = 0.047896 2.744216
  686. D(2,16,14,13) = 0.011429 0.654826
  687. D(2,16,14,15) = -3.134118 -179.571726
  688. D(3,2,1,24) = 0.002874 0.164651
  689. D(3,2,16,14) = -0.006351 -0.363867
  690. D(3,4,5,6) = -1.537750 -88.106601
  691. D(3,4,5,9) = -0.802437 -45.976236
  692. D(3,4,5,18) = 2.921026 167.362468
  693. D(3,4,6,5) = 2.070488 118.630242
  694. D(3,4,6,7) = 0.336873 19.301413
  695. D(3,4,6,19) = -2.179129 -124.854874
  696. D(3,12,7,6) = 0.238388 13.658633
  697. D(3,12,7,8) = -1.860256 -106.584792
  698. D(3,12,13,14) = -0.040706 -2.332259
  699. D(4,3,2,16) = -3.131025 -179.394511
  700. D(4,3,12,7) = -0.027907 -1.598956
  701. D(4,3,12,13) = -3.119430 -178.730159
  702. D(4,5,6,7) = 1.797307 102.978097
  703. D(4,5,6,19) = -1.935343 -110.887003
  704. D(4,5,9,8) = 0.272285 15.600772
  705. D(4,5,9,10) = 2.589084 148.343570
  706. D(4,5,9,22) = -1.669435 -95.651556
  707. D(4,6,5,9) = -2.666611 -152.785532
  708. D(4,6,5,18) = 1.672379 95.820262
  709. D(4,6,7,8) = 1.832568 104.998429
  710. D(4,6,7,12) = -0.360159 -20.635600
  711. D(5,4,3,12) = 0.893073 51.169301
  712. D(5,4,6,7) = -1.733615 -99.328829
  713. D(5,4,6,19) = 2.033568 116.514884
  714. D(5,6,4,17) = -1.506492 -86.315615
  715. D(5,6,7,8) = 0.628867 36.031426
  716. D(5,6,7,12) = -1.563860 -89.602603
  717. D(5,9,8,7) = -0.548837 -31.446017
  718. D(5,9,8,20) = 1.493908 85.594630
  719. D(5,9,8,21) = -2.664608 -152.670786
  720. D(6,4,3,12) = -0.190781 -10.930928
  721. D(6,4,5,9) = 0.735314 42.130365
  722. D(6,4,5,18) = -1.824409 -104.530931
  723. D(6,5,4,17) = 2.234176 128.008842
  724. D(6,5,9,8) = 0.856425 49.069510
  725. D(6,5,9,10) = -3.109962 -178.187692
  726. D(6,5,9,22) = -1.085295 -62.182817
  727. D(6,7,8,9) = -0.035638 -2.041921
  728. D(6,7,8,20) = -2.071070 -118.663568
  729. D(6,7,8,21) = 2.059935 118.025581
  730. D(6,7,12,13) = -2.950352 -169.042727
  731. D(7,6,4,17) = 3.043079 174.355556
  732. D(7,6,5,9) = -0.869304 -49.807435
  733. D(7,6,5,18) = -2.813499 -161.201641
  734. D(7,8,9,10) = -2.858784 -163.796267
  735. D(7,8,9,22) = 1.456507 83.451685
  736. D(7,12,13,14) = -3.126863 -179.156042
  737. D(8,7,6,19) = -1.942699 -111.308440
  738. D(8,7,12,13) = 1.234189 70.713848
  739. D(8,9,5,18) = 2.818578 161.492621
  740. D(9,5,4,17) = 2.969489 170.139207
  741. D(9,5,6,19) = 1.681231 96.327465
  742. D(9,8,7,12) = 2.044555 117.144379
  743. D(10,9,5,18) = -1.147808 -65.764582
  744. D(10,9,8,20) = -0.816040 -46.755620
  745. D(10,9,8,21) = 1.308630 74.978964
  746. D(12,3,2,16) = -0.019950 -1.143053
  747. D(12,3,4,17) = -2.956268 -169.381701
  748. D(12,7,6,19) = 2.147759 123.057532
  749. D(12,7,8,20) = 0.009123 0.522732
  750. D(12,7,8,21) = -2.143057 -122.788119
  751. D(12,13,14,15) = -3.127763 -179.207623
  752. D(12,13,14,16) = 0.009963 0.570814
  753. D(16,2,1,24) = 3.129328 179.297301
  754. D(17,4,5,18) = 0.409767 23.477911
  755. D(17,4,6,19) = 0.527077 30.199269
  756. D(18,5,6,19) = -0.262964 -15.066741
  757. D(18,5,9,22) = 0.876859 50.240293
  758. D(20,8,9,22) = -2.783934 -159.507668
  759. D(21,8,9,22) = -0.659265 -37.773084
  760. D(5,9,11,23) = 3.048454 174.663545
  761. D(8,9,11,23) = -0.993301 -56.911948
  762. D(22,9,11,23) = 0.961659 55.099010
  763. R(7,16) = 8.197346 4.337849
  764.  
  765. Current energy : -1077.0601432638
  766.  
  767. Generating empirical Hessian (Schlegel '84) for each fragment.
  768. Taking RFO optimization step.
  769. Going to follow RFO solution 1.
  770. Using RFO vector 1.
  771.  
  772. Determining step-restricting scale parameter for RS-RFO.
  773. Maximum step size allowed 0.50000
  774.  
  775. Iter |step| alpha rfo_root
  776. ------------------------------------------------
  777. 0 0.58209 1.00000 1
  778. 1 0.51716 1.42477 1
  779. 2 0.50100 1.56506 1
  780. 3 0.50000 1.57427 1
  781. ------------------------------------------------
  782. Norm of target step-size 0.50000
  783. Projected energy change by RFO approximation: -0.0851551603
  784.  
  785. Back-transformation to cartesian coordinates...
  786. The INTCO_EXCEPTion handler:
  787. TORS::compute_val: unable to compute torsion value
  788. Dynamic level is 0.
  789. exc.g_really_quit() is 0.
  790.  
  791. **** Optimization has failed! (in 1 steps) ****
  792. --------------------------
  793. OPTKING Finished Execution
  794. --------------------------
  795. Cleaning optimization helper files.
  796.  
  797. Traceback (most recent call last):
  798. File "/home/cresset/anaconda2/envs/psi4sub/bin/psi4", line 248, in <module>
  799. exec(content)
  800. File "<string>", line 54, in <module>
  801.  
  802. TypeError: 'float' object is not iterable
  803.  
  804. *** Psi4 encountered an error. Buy a developer more coffee!
  805. *** Resources and help at github.com/psi4/psi4.
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