API tools faq
paste
Advertisement
Guest User

SEN12333

a guest
Dec 13th, 2017
104
0
Never
Add comment
Not a member of Pastebin yet? Sign Up, it unlocks many cool features!
text 249.13 KB | None | 0 0
raw download clone embed print report
  1. SPARTAN STUDENT MECHANICS PROGRAM: PC/x86 131
  2.  
  3.  
  4. Frequency Calculation
  5.  
  6. Adjusted 7 (out of 150) low frequency modes
  7.  
  8. Reason for exit: Successful completion
  9. Mechanics CPU Time : .16
  10. Mechanics Wall Time: .32
  11.  
  12. SPARTAN STUDENT Semi-Empirical Program: (PC/x86) Release 131j
  13.  
  14. M0001
  15.  
  16. Run type: Geometry optimization
  17. (Analytical Gradient)
  18. (MM/Amide correction used)
  19. Model: RHF/PM3
  20. Number of shells: 75
  21. 50 S shells
  22. 25 P shells
  23. Number of basis functions: 125
  24. Number of electrons: 132
  25. Use of molecular symmetry disabled
  26. Molecular charge: 0
  27. Spin multiplicity: 1
  28.  
  29. Point Group = C1 Order = 1 Nsymop = 1
  30. This system has 144 degrees of freedom
  31.  
  32. Initial Hessian option
  33. Hessian from MMFF94 calculation used.
  34. Found 1 amide linkage(s)
  35. Max. Max. Neg.
  36. Cycle Energy Grad. Dist. Eigen
  37. 1 1951.2495 0.42179 0.03826
  38. 2 1562.0787 0.35763 0.03831
  39. 3 1251.0392 0.30062 0.04020
  40. 4 1017.8887 0.23881 0.04129
  41. 5 851.5092 0.17963 0.03668
  42. 6 738.0626 0.12623 0.02975
  43. 7 662.5381 0.08266 0.03118
  44. 8 611.1654 0.04983 0.03094
  45. 9 573.4457 0.04557 0.02719
  46. 10 544.0348 0.03853 0.02812
  47. 11 520.0562 0.03814 0.02581
  48. 12 499.2205 0.02675 0.03357
  49. 13 480.9957 0.04463 0.03063
  50. 14 463.6411 0.02878 0.03534
  51. 15 447.3606 0.03138 0.03748
  52. 16 432.2162 0.02763 0.03949
  53. 17 418.2034 0.02634 0.03637
  54. Lambda correction applied
  55. 18 404.4154 0.01938 0.05305
  56. Lambda correction applied
  57. 19 403.7901 0.01987 0.04214
  58. 20 402.6401 0.02002 0.04635
  59. 21 389.9259 0.01864 0.03672
  60. 22 377.9508 0.01575 0.04119
  61. Lambda correction applied
  62. 23 367.0660 0.01267 0.02579
  63. Lambda correction applied
  64. 24 366.0233 0.01535 0.02738
  65. 25 364.3970 0.01595 0.04042
  66. 26 354.7168 0.01232 0.03535
  67. 27 346.2064 0.01154 0.04183
  68. 28 338.7269 0.01234 0.03741
  69. 29 331.5567 0.01241 0.03801
  70. 30 324.6363 0.01025 0.04065
  71. 31 317.9962 0.01173 0.03981
  72. 32 311.5609 0.01035 0.04593
  73. 33 305.2739 0.01578 0.03464
  74. 34 299.3949 0.01024 0.04678
  75. 35 294.1334 0.00992 0.03874
  76. 36 289.2232 0.00769 0.04444
  77. 37 284.8340 0.00785 0.04225
  78. 38 281.0500 0.00867 0.03737
  79. 39 277.5703 0.00686 0.04611
  80. 40 274.7354 0.00786 0.03563
  81. 41 272.0935 0.00572 0.04053
  82. 42 269.8818 0.00521 0.03813
  83. 43 268.2817 0.00580 0.03263
  84. 44 266.6021 0.00472 0.03986
  85. 45 265.2903 0.00621 0.03352
  86. 46 264.2462 0.00650 0.03396
  87. 47 263.5901 0.00447 0.03205
  88. 48 262.9747 0.00525 0.02945
  89. 49 262.4883 0.00390 0.02538
  90. 50 262.0779 0.00347 0.02899
  91. 51 261.7776 0.00276 0.01966
  92. 52 261.5006 0.00594 0.02580
  93. 53 261.1384 0.00515 0.02043
  94. 54 260.8423 0.00427 0.02141
  95. 55 260.5376 0.00669 0.02138
  96. 56 260.2567 0.00438 0.02845
  97. 57 260.0053 0.00459 0.02829
  98. 58 259.9206 0.00709 0.00667
  99. 59 259.8037 0.00510 0.01249
  100. 60 259.4226 0.00526 0.00546
  101. 61 259.1539 0.00391 0.00854
  102. 62 259.0841 0.00603 0.01221
  103. 63 258.6833 0.00396 0.01743
  104. 64 258.2701 0.00338 0.03127
  105. 65 257.9095 0.00493 0.03797
  106. 66 257.5372 0.00480 0.04247
  107. 67 257.1185 0.00489 0.04211
  108. 68 256.6669 0.00802 0.04822
  109. 69 256.2361 0.00429 0.03968
  110. 70 255.7411 0.00820 0.04113
  111. 71 255.2572 0.01077 0.01921
  112. 72 254.7102 0.01040 0.04582
  113. 73 253.8249 0.00696 0.04249
  114. 74 253.4064 0.01131 0.03594
  115. 75 252.7429 0.00850 0.01016
  116. 76 252.5906 0.01223 0.02761
  117. 77 252.0758 0.00574 0.04441
  118. 78 251.5913 0.00658 0.05247
  119. 79 251.3269 0.01405 0.04696
  120. 80 251.1351 0.01379 0.04702
  121. 81 250.8876 0.01579 0.03635
  122. 82 251.0516 0.01197 0.05573
  123. 83 250.5704 0.00647 0.04619
  124. 84 250.2107 0.00594 0.04669
  125. 85 250.0215 0.00810 0.03613
  126. 86 249.9178 0.00876 0.03545
  127. 87 249.7890 0.00642 0.04436
  128. 88 249.6897 0.00440 0.03662
  129. 89 249.8002 0.00450 0.05043
  130. 90 249.8270 0.00578 0.03053
  131. 91 249.7141 0.01423 0.05154
  132. 92 249.3161 0.00556 0.02132
  133. 93 249.0682 0.00892 0.00966
  134. 94 248.6344 0.00384 0.02523
  135. 95 248.2243 0.00379 0.04074
  136. 96 247.6070 0.00307 0.04819
  137. 97 247.0551 0.00455 0.03553
  138. 98 246.3130 0.00255 0.05304
  139. 99 245.8931 0.00477 0.02341
  140. 100 245.5574 0.00555 0.03968
  141. 101 245.2097 0.00472 0.03724
  142. 102 244.9114 0.00334 0.03696
  143. 103 244.8514 0.00320 0.04433
  144. 104 245.1446 0.00500 0.04489
  145. 105 244.8924 0.00280 0.01002
  146. 106 244.6820 0.00332 0.01329
  147. 107 244.5601 0.00366 0.02157
  148. 108 244.4512 0.00219 0.02665
  149. 109 244.2253 0.00149 0.03559
  150. 110 244.0440 0.00168 0.01979
  151. 111 243.8761 0.00301 0.03363
  152. 112 243.7576 0.00232 0.00558
  153. 113 243.7553 0.00129 0.00829
  154. 114 243.7166 0.00126 0.01385
  155. 115 243.6565 0.00113 0.02586
  156. 116 243.5911 0.00092 0.01702
  157. 117 243.5383 0.00163 0.00725
  158. 118 243.5066 0.00138 0.01407
  159. 119 243.4593 0.00139 0.00347
  160. 120 243.4295 0.00107 0.00916
  161. 121 243.3591 0.00124 0.00290
  162. 122 243.3709 0.00117 0.00255
  163. 123 243.3167 0.00088 0.00342
  164. 124 243.2623 0.00098 0.00392
  165. 125 243.2089 0.00088 0.00454
  166. 126 243.1559 0.00077 0.00319
  167. 127 243.1139 0.00056 0.00387
  168. 128 243.0650 0.00061 0.00365
  169. 129 243.0264 0.00088 0.00213
  170. 130 242.9712 0.00114 0.00256
  171. 131 242.9395 0.00108 0.00232
  172. 132 242.9060 0.00075 0.00291
  173. 133 242.8535 0.00094 0.00149
  174. 134 242.8214 0.00066 0.00299
  175. 135 242.7789 0.00069 0.00239
  176. 136 242.7751 0.00074 0.00247
  177. 137 242.7443 0.00071 0.00332
  178. 138 242.7136 0.00059 0.00383
  179. 139 242.6686 0.00043 0.00152
  180. 140 242.6447 0.00049 0.00207
  181. 141 242.6167 0.00042 0.00056
  182. 142 242.6042 0.00031 0.00035
  183. 143 242.6005 0.00022 0.00021
  184. 144 242.5958 0.00022 0.00033
  185. 145 242.5885 0.00028 0.00051
  186. 146 242.5835 0.00024 0.00068
  187. 147 242.5689 0.00024 0.00025
  188. 148 242.5654 0.00014 0.00009
  189. 149 242.5661 0.00014 0.00010
  190.  
  191. M0001
  192.  
  193.  
  194. Heat of Formation: 242.566 kJ/mol
  195.  
  196. Energy Due to Solvation
  197. Solvation Energy -53.268
  198. Memory Used: 14.420 Mb
  199. Reason for exit: Successful completion
  200. Semi-Empirical Program CPU Time : 12.22
  201. Semi-Empirical Program Wall Time: 12.46
  202.  
  203. SPARTAN STUDENT Properties Program: (PC/x86) Release 131j
  204. Use of molecular symmetry disabled
  205.  
  206. Cartesian Coordinates (Angstroms)
  207. Atom X Y Z
  208. --------- ------------- ------------- -------------
  209.  
  210. 1 C C3 -1.3576012 6.2926409 4.5343508
  211. 2 C C5 -3.0077208 4.6185044 4.3168739
  212. 3 C C6 -2.3375187 4.0565853 3.0619792
  213. 4 C C2 -0.6061867 5.7897176 3.2973200
  214. 5 N N1 -0.8729167 4.3360854 3.1077111
  215. 6 C C1 -0.1519806 3.7645087 1.9355631
  216. 7 C C7 -0.1760517 2.2393270 1.9884995
  217. 8 C C8 0.4084021 1.6489563 0.7155063
  218. 9 O O1 -2.7412589 5.9981123 4.4904901
  219. 10 C C4 0.4193269 0.1308875 0.7794549
  220. 11 C C9 0.9900678 -0.5111100 -0.4717287
  221. 12 O O2 1.4157575 0.1037400 -1.4387829
  222. 13 N N2 0.9428865 -1.9396671 -0.5031357
  223. 14 C C10 1.6840174 -2.7484039 -1.4224295
  224. 15 C C11 2.0402815 -4.0304281 -1.0959990
  225. 16 C C12 2.0191452 -2.1777914 -2.7679937
  226. 17 C C13 2.3282561 -2.9849882 -3.8104490
  227. 18 C C14 2.1338187 -4.3975558 -3.4086121
  228. 19 C C15 2.8220379 -4.5627722 -2.2146205
  229. 20 C C16 0.9257697 -5.1031713 -3.7632671
  230. 21 C C17 0.6457674 -6.3477264 -3.1703152
  231. 22 C C18 0.0501527 -4.6255935 -4.7499835
  232. 23 C C19 -1.0569300 -5.3833265 -5.1052948
  233. 24 C C20 -1.2805118 -6.6069594 -4.4701140
  234. 25 N N3 -0.4391659 -7.0726451 -3.5190294
  235. 26 H H12 -2.4572827 2.9529021 3.0025262
  236. 27 H H11 -2.8052283 4.4761756 2.1450837
  237. 28 H H10 -2.7083706 4.0594637 5.2242131
  238. 29 H H9 -4.1072738 4.5930882 4.2406273
  239. 30 H H6 -0.9186141 5.8875679 5.4664617
  240. 31 H H5 -1.3489644 7.3933409 4.5970542
  241. 32 H H3 -0.8892529 6.3767559 2.3973930
  242. 33 H H4 0.4831297 5.9272974 3.4384980
  243. 34 H H1 -0.5841992 4.1264316 0.9762442
  244. 35 H H2 0.8942682 4.1295611 1.9630982
  245. 36 H H14 -1.2224899 1.8858517 2.1401821
  246. 37 H H16 -0.1722414 1.9872653 -0.1663873
  247. 38 H H13 1.4370792 2.0307156 0.5569275
  248. 39 H H8 -0.6122769 -0.2441098 0.9441457
  249. 40 H H21 1.9884998 -1.0703302 -2.8235533
  250. 41 H H7 0.8103099 -2.3703512 0.3863896
  251. 42 H H17 1.0081620 -0.2023991 1.6592522
  252. 43 H H15 0.3875467 1.8777009 2.8718377
  253. 44 H H22 1.8611800 -4.5441931 -0.1511791
  254. 45 H H23 3.9063440 -4.3925053 -2.1700064
  255. 46 H H24 1.2939937 -6.7790301 -2.3965667
  256. 47 H H19 2.6031849 -2.6536883 -4.8117050
  257. 48 H H20 -2.1371916 -7.2483034 -4.7050838
  258. 49 H H25 -1.7512696 -5.0276512 -5.8727350
  259. 50 H H18 0.2431130 -3.6584824 -5.2287114
  260.  
  261. Point Group = C1 Order = 1 Nsymop = 1
  262.  
  263. Closed-Shell Molecular Orbital Coefficients
  264. MO: 1 2 3 4 5
  265. Eigenvalues: -1.52528 -1.50489 -1.45226 -1.38753 -1.34932
  266. (ev): -41.50510 -40.95016 -39.51793 -37.75663 -36.71698
  267.  
  268. A A A A A
  269. 1 C3 S 0.06891 -0.27871 -0.18862 -0.09316 0.11785
  270. 2 C3 PX -0.01285 0.05765 0.05167 0.03785 -0.06340
  271. 3 C3 PY -0.01185 0.04656 0.02887 0.01230 -0.01375
  272. 4 C3 PZ -0.00903 0.03345 0.01606 0.00196 0.00454
  273. 5 C5 S 0.07210 -0.28508 -0.18136 -0.08270 0.10020
  274. 6 C5 PX 0.01285 -0.04962 -0.02908 -0.01108 0.01091
  275. 7 C5 PY 0.01330 -0.06060 -0.05519 -0.03988 0.06541
  276. 8 C5 PZ -0.00659 0.02132 0.00373 -0.00694 0.01831
  277. 9 C6 S 0.07921 -0.27618 -0.10549 0.00476 -0.05903
  278. 10 C6 PX 0.01012 -0.02854 0.00331 0.01708 -0.03565
  279. 11 C6 PY 0.00628 -0.03074 -0.02836 -0.01648 0.02083
  280. 12 C6 PZ 0.00452 -0.02451 -0.02706 -0.01937 0.02895
  281. 13 C2 S 0.07081 -0.25950 -0.12193 -0.01684 -0.02519
  282. 14 C2 PX -0.00917 0.03818 0.02736 0.01392 -0.01739
  283. 15 C2 PY -0.00978 0.02983 0.00158 -0.01293 0.02959
  284. 16 C2 PZ 0.00257 -0.01646 -0.02225 -0.01849 0.02992
  285. 17 N1 S 0.07811 -0.25443 -0.05859 0.05017 -0.13636
  286. 18 N1 PX -0.00691 0.03174 0.02647 0.01381 -0.01547
  287. 19 N1 PY 0.00396 -0.02672 -0.03334 -0.02106 0.02519
  288. 20 N1 PZ -0.01285 0.03108 -0.01557 -0.03017 0.05575
  289. 21 C1 S 0.09430 -0.23847 0.06836 0.15259 -0.26857
  290. 22 C1 PX -0.00616 0.02360 0.01042 -0.00206 0.01161
  291. 23 C1 PY -0.01037 0.00881 -0.03876 -0.03145 0.03673
  292. 24 C1 PZ 0.00469 -0.02175 -0.01384 0.00013 -0.01095
  293. 25 C7 S 0.11043 -0.21524 0.17609 0.20000 -0.28103
  294. 26 C7 PX 0.00449 -0.00116 0.01828 0.01024 -0.00678
  295. 27 C7 PY 0.00157 -0.02151 -0.01930 0.00649 -0.03093
  296. 28 C7 PZ -0.01351 0.01577 -0.03536 -0.02409 0.02108
  297. 29 C8 S 0.12569 -0.17597 0.26336 0.18656 -0.17487
  298. 30 C8 PX -0.00402 0.01192 -0.00468 -0.01254 0.02330
  299. 31 C8 PY -0.01315 -0.00124 -0.03824 0.00150 -0.03463
  300. 32 C8 PZ 0.00933 -0.02474 0.01354 0.02788 -0.04962
  301. 33 O1 S 0.09171 -0.38866 -0.30286 -0.18899 0.28941
  302. 34 O1 PX 0.01708 -0.07009 -0.04947 -0.02610 0.03480
  303. 35 O1 PY -0.01699 0.06833 0.04570 0.02259 -0.02926
  304. 36 O1 PZ -0.00505 0.01883 0.00942 0.00175 0.00106
  305. 37 C4 S 0.14114 -0.12881 0.30127 0.11429 -0.01846
  306. 38 C4 PX 0.00740 -0.00013 0.01519 -0.00520 0.02103
  307. 39 C4 PY 0.00622 -0.02534 0.02179 0.03724 -0.04308
  308. 40 C4 PZ -0.01643 0.00228 -0.03452 0.00912 -0.04460
  309. 41 C9 S 0.20011 -0.07789 0.36682 -0.03167 0.28086
  310. 42 C9 PX 0.01642 0.00275 0.02677 -0.02194 0.06842
  311. 43 C9 PY 0.00693 -0.02597 0.06354 0.03125 0.07105
  312. 44 C9 PZ -0.03389 -0.00420 -0.06122 0.04443 -0.15564
  313. 45 O2 S 0.18387 -0.06337 0.38762 -0.06800 0.51500
  314. 46 O2 PX -0.01944 0.01155 -0.04682 -0.00101 -0.04422
  315. 47 O2 PY -0.04045 0.00280 -0.05806 0.02809 -0.07433
  316. 48 O2 PZ 0.04511 -0.02557 0.10633 0.00048 0.10091
  317. 49 N2 S 0.16804 0.00145 0.15586 -0.11652 0.07150
  318. 50 N2 PX 0.02805 0.00727 0.01121 -0.02866 0.00542
  319. 51 N2 PY 0.00076 -0.01914 0.04820 0.02122 0.04735
  320. 52 N2 PZ -0.01731 -0.01073 0.00479 0.02501 -0.00601
  321. 53 C10 S 0.29382 0.08766 0.04351 -0.24186 -0.06932
  322. 54 C10 PX 0.01756 0.01154 -0.01667 -0.01440 -0.02433
  323. 55 C10 PY -0.02822 -0.02137 0.03611 0.02008 0.05022
  324. 56 C10 PZ -0.02517 -0.01707 0.02575 0.01145 0.02581
  325. 57 C11 S 0.26300 0.09722 -0.02162 -0.19951 -0.12015
  326. 58 C11 PX 0.00637 0.00465 -0.00772 -0.00456 -0.01068
  327. 59 C11 PY 0.03812 0.00978 0.01241 -0.04360 -0.01014
  328. 60 C11 PZ -0.06545 -0.02841 0.01976 0.03727 0.03499
  329. 61 C12 S 0.26856 0.09347 -0.00234 -0.19778 -0.08040
  330. 62 C12 PX 0.00233 0.00306 -0.00694 -0.00315 -0.01001
  331. 63 C12 PY -0.06725 -0.03082 0.02545 0.04129 0.04692
  332. 64 C12 PZ 0.00582 -0.00404 0.02050 -0.01702 0.01163
  333. 65 C13 S 0.27197 0.11156 -0.06385 -0.14087 -0.11265
  334. 66 C13 PX -0.02291 -0.00948 0.00672 0.00197 0.00294
  335. 67 C13 PY -0.02978 -0.01552 0.02093 -0.00891 0.01269
  336. 68 C13 PZ 0.06802 0.02595 -0.00723 -0.05561 -0.03367
  337. 69 C14 S 0.33016 0.14449 -0.11962 -0.06863 -0.11309
  338. 70 C14 PX -0.01585 -0.00906 0.01845 -0.04916 -0.02167
  339. 71 C14 PY 0.03475 0.01199 0.00378 -0.05751 -0.03091
  340. 72 C14 PZ 0.04549 0.01748 -0.00393 -0.05140 -0.03459
  341. 73 C15 S 0.28182 0.11733 -0.07181 -0.15571 -0.13931
  342. 74 C15 PX -0.06030 -0.02525 0.01693 0.02290 0.02306
  343. 75 C15 PY 0.05272 0.02008 -0.00510 -0.04765 -0.02992
  344. 76 C15 PZ -0.02474 -0.01280 0.01713 -0.00980 0.00647
  345. 77 C16 S 0.27182 0.13134 -0.16981 0.22672 0.05058
  346. 78 C16 PX 0.01032 0.00177 0.01352 -0.08056 -0.04758
  347. 79 C16 PY 0.01319 0.00381 0.00677 -0.05024 -0.02912
  348. 80 C16 PZ 0.00832 0.00215 0.00581 -0.03898 -0.02316
  349. 81 C17 S 0.17796 0.08960 -0.13338 0.24598 0.08627
  350. 82 C17 PX -0.00371 -0.00361 0.01394 -0.05767 -0.03221
  351. 83 C17 PY 0.03957 0.01880 -0.02250 0.02127 0.00005
  352. 84 C17 PZ -0.02554 -0.01381 0.02486 -0.06012 -0.02614
  353. 85 C18 S 0.19193 0.09728 -0.14854 0.29210 0.11145
  354. 86 C18 PX 0.01623 0.00641 -0.00079 -0.03152 -0.02342
  355. 87 C18 PY -0.02559 -0.01433 0.02804 -0.07465 -0.03428
  356. 88 C18 PZ 0.03114 0.01501 -0.01903 0.02277 0.00341
  357. 89 C19 S 0.13617 0.07273 -0.12961 0.32489 0.14874
  358. 90 C19 PX 0.03031 0.01559 -0.02465 0.05000 0.01910
  359. 91 C19 PY -0.00303 -0.00216 0.00656 -0.02599 -0.01475
  360. 92 C19 PZ 0.02564 0.01355 -0.02336 0.05551 0.02436
  361. 93 C20 S 0.11343 0.06156 -0.11466 0.30519 0.14509
  362. 94 C20 PX 0.02899 0.01539 -0.02685 0.06445 0.02834
  363. 95 C20 PY 0.02368 0.01260 -0.02214 0.05408 0.02424
  364. 96 C20 PZ 0.00664 0.00350 -0.00597 0.01371 0.00574
  365. 97 N3 S 0.09863 0.05275 -0.09414 0.23469 0.10621
  366. 98 N3 PX 0.01436 0.00707 -0.00947 0.01145 0.00106
  367. 99 N3 PY 0.04101 0.02171 -0.03762 0.08955 0.03916
  368. 100 N3 PZ -0.01568 -0.00876 0.01753 -0.05067 -0.02526
  369. 101 H12 S 0.03612 -0.11442 -0.02460 0.01868 -0.04790
  370. 102 H11 S 0.03408 -0.11727 -0.04214 0.00437 -0.02839
  371. 103 H10 S 0.02857 -0.11194 -0.06939 -0.03036 0.03548
  372. 104 H9 S 0.02562 -0.10122 -0.06436 -0.02945 0.03591
  373. 105 H6 S 0.02720 -0.10923 -0.07246 -0.03469 0.04270
  374. 106 H5 S 0.02427 -0.09858 -0.06758 -0.03403 0.04366
  375. 107 H3 S 0.03057 -0.11025 -0.04875 -0.00422 -0.01509
  376. 108 H4 S 0.02772 -0.09855 -0.04072 -0.00049 -0.01939
  377. 109 H1 S 0.04201 -0.10563 0.02932 0.06436 -0.11171
  378. 110 H2 S 0.03930 -0.09830 0.02914 0.06222 -0.10805
  379. 111 H14 S 0.04995 -0.10165 0.06884 0.08196 -0.11689
  380. 112 H16 S 0.05413 -0.07466 0.11062 0.07482 -0.06544
  381. 113 H13 S 0.05385 -0.07362 0.11104 0.07484 -0.06537
  382. 114 H8 S 0.05954 -0.05496 0.12234 0.04791 -0.01623
  383. 115 H21 S 0.09719 0.02326 0.03209 -0.07074 0.01470
  384. 116 H7 S 0.08369 -0.00152 0.07541 -0.04953 0.01927
  385. 117 H17 S 0.06002 -0.05448 0.12315 0.04756 -0.01603
  386. 118 H15 S 0.04634 -0.08854 0.07378 0.08079 -0.11173
  387. 119 H22 S 0.08472 0.02982 -0.00294 -0.06360 -0.03552
  388. 120 H23 S 0.10256 0.04221 -0.02389 -0.06312 -0.05320
  389. 121 H24 S 0.07066 0.03417 -0.04478 0.06392 0.01622
  390. 122 H19 S 0.08763 0.03634 -0.02273 -0.03772 -0.03252
  391. 123 H20 S 0.03303 0.01809 -0.03457 0.09556 0.04662
  392. 124 H25 S 0.04324 0.02318 -0.04181 0.10719 0.04998
  393. 125 H18 S 0.07910 0.03855 -0.05251 0.08634 0.02878
  394. MO: 6 7 8 9 10
  395. Eigenvalues: -1.23792 -1.18676 -1.14913 -1.10771 -1.10148
  396. (ev): -33.68553 -32.29339 -31.26939 -30.14246 -29.97282
  397.  
  398. A A A A A
  399. 1 C3 S 0.03508 0.03389 0.40778 0.00305 0.00690
  400. 2 C3 PX -0.11947 0.05595 0.03887 -0.06993 0.05639
  401. 3 C3 PY -0.00071 -0.00172 0.01809 0.00990 -0.00761
  402. 4 C3 PZ 0.04064 -0.02475 -0.05237 0.02510 -0.02077
  403. 5 C5 S 0.05522 -0.02521 -0.40193 -0.10481 0.07968
  404. 6 C5 PX -0.00698 0.00674 0.01222 -0.00914 0.00751
  405. 7 C5 PY 0.11013 -0.04654 0.01950 0.06843 -0.05428
  406. 8 C5 PZ 0.05173 -0.02185 0.05323 0.04423 -0.03433
  407. 9 C6 S -0.21201 0.07636 -0.37930 -0.18538 0.14039
  408. 10 C6 PX -0.06453 0.02419 0.05270 0.00471 -0.00488
  409. 11 C6 PY -0.00408 0.00953 0.01058 -0.02049 0.01667
  410. 12 C6 PZ 0.02238 -0.00405 -0.05022 -0.02705 0.02207
  411. 13 C2 S -0.24062 0.14560 0.40585 -0.10644 0.08987
  412. 14 C2 PX -0.00233 -0.00456 -0.00160 0.01616 -0.01347
  413. 15 C2 PY 0.05999 -0.01915 0.04228 0.01519 -0.00954
  414. 16 C2 PZ 0.02930 -0.00170 0.05772 -0.00574 0.00713
  415. 17 N1 S -0.31497 0.11864 0.01096 -0.07220 0.05047
  416. 18 N1 PX 0.01621 -0.01214 0.10814 0.06497 -0.05129
  417. 19 N1 PY -0.03554 0.03771 0.11752 -0.04700 0.03995
  418. 20 N1 PZ 0.06149 -0.00799 0.01569 -0.03280 0.02954
  419. 21 C1 S -0.20962 0.00126 -0.00286 0.17492 -0.14873
  420. 22 C1 PX 0.04250 -0.01677 0.03262 0.01991 -0.01433
  421. 23 C1 PY -0.05706 0.04472 0.03767 -0.05505 0.04262
  422. 24 C1 PZ -0.05310 0.02363 0.00228 -0.01395 0.00954
  423. 25 C7 S 0.05275 -0.11024 -0.03777 0.19751 -0.15397
  424. 26 C7 PX 0.03072 -0.01372 0.02373 0.01005 -0.00640
  425. 27 C7 PY -0.08142 0.01274 -0.01403 0.04629 -0.04216
  426. 28 C7 PZ -0.04949 0.02488 -0.01426 -0.00798 0.00356
  427. 29 C8 S 0.25425 -0.12995 0.04614 0.02708 -0.00880
  428. 30 C8 PX -0.00231 0.00707 0.00725 -0.01876 0.01389
  429. 31 C8 PY -0.06346 -0.01020 -0.01916 0.08242 -0.06896
  430. 32 C8 PZ 0.01168 -0.01600 -0.00675 0.04121 -0.03048
  431. 33 O1 S 0.42425 -0.17477 -0.01881 0.21522 -0.17058
  432. 34 O1 PX 0.01739 0.00785 0.15739 0.01453 -0.00827
  433. 35 O1 PY -0.02578 0.01482 0.15945 0.02939 -0.02153
  434. 36 O1 PZ 0.01618 -0.00804 0.01994 0.01841 -0.01439
  435. 37 C4 S 0.31785 0.01452 0.07416 -0.21716 0.19035
  436. 38 C4 PX -0.00125 0.00835 0.00319 -0.01534 0.00976
  437. 39 C4 PY 0.02401 -0.07177 0.00546 0.04469 -0.03613
  438. 40 C4 PZ 0.00293 -0.01356 -0.00488 0.03305 -0.02219
  439. 41 C9 S 0.01987 0.10475 0.01608 -0.14690 0.11175
  440. 42 C9 PX -0.08372 -0.03320 -0.01328 0.04694 -0.04930
  441. 43 C9 PY -0.06439 -0.18284 0.01340 0.01935 -0.05425
  442. 44 C9 PZ 0.18940 0.08817 0.02811 -0.10309 0.10297
  443. 45 O2 S -0.38656 -0.26624 -0.02776 0.10961 -0.16733
  444. 46 O2 PX 0.01156 0.01311 -0.00277 0.01636 0.00013
  445. 47 O2 PY 0.04372 -0.02486 0.00923 -0.01221 -0.00595
  446. 48 O2 PZ -0.02702 -0.02572 0.00560 -0.03598 -0.00379
  447. 49 N2 S 0.10566 0.45572 -0.03369 -0.07738 0.06791
  448. 50 N2 PX -0.00337 0.06099 -0.01127 0.02254 -0.01777
  449. 51 N2 PY 0.00765 -0.02263 0.01337 -0.05104 0.07648
  450. 52 N2 PZ 0.03533 0.00030 0.01143 -0.06071 0.02128
  451. 53 C10 S 0.03750 0.33689 -0.05399 0.13209 -0.10504
  452. 54 C10 PX -0.00808 -0.04988 0.00334 0.01768 -0.02169
  453. 55 C10 PY -0.00417 0.03641 -0.00179 0.02174 0.11869
  454. 56 C10 PZ 0.02579 0.11836 -0.01056 -0.05875 -0.07207
  455. 57 C11 S 0.03226 0.17025 -0.03161 -0.00512 -0.32717
  456. 58 C11 PX -0.00515 -0.03861 0.00452 -0.00839 -0.01696
  457. 59 C11 PY 0.00988 0.08714 -0.01433 0.05133 -0.00494
  458. 60 C11 PZ 0.00593 0.04517 -0.00424 0.00414 0.02610
  459. 61 C12 S -0.03201 -0.00428 -0.01444 0.27181 0.24094
  460. 62 C12 PX -0.00265 -0.02896 0.00353 0.00770 0.01284
  461. 63 C12 PY -0.00352 0.03405 -0.00421 -0.01986 -0.02169
  462. 64 C12 PZ 0.01148 0.10185 -0.01465 -0.01831 -0.09833
  463. 65 C13 S -0.03584 -0.20837 0.02295 0.16700 0.32558
  464. 66 C13 PX 0.00221 0.00955 -0.00131 -0.00901 -0.03097
  465. 67 C13 PY -0.00237 0.04649 -0.01056 0.08158 0.03791
  466. 68 C13 PZ -0.00485 -0.01127 -0.00206 0.04931 0.01950
  467. 69 C14 S -0.02152 -0.27323 0.04505 -0.16234 0.05474
  468. 70 C14 PX -0.00002 0.01225 -0.00559 0.05277 -0.02557
  469. 71 C14 PY -0.00665 -0.01730 -0.00207 0.10693 0.09623
  470. 72 C14 PZ 0.00277 0.00481 -0.00294 -0.01828 -0.10359
  471. 73 C15 S -0.00100 -0.10662 0.01221 -0.10693 -0.22262
  472. 74 C15 PX -0.00076 0.01469 -0.00224 0.03085 0.03974
  473. 75 C15 PY -0.00016 0.00348 -0.00334 0.03519 -0.00813
  474. 76 C15 PZ 0.00953 0.08553 -0.01501 0.03087 -0.07464
  475. 77 C16 S -0.00715 -0.16191 0.03867 -0.28312 0.02514
  476. 78 C16 PX -0.00489 -0.06370 0.01028 -0.04807 -0.01332
  477. 79 C16 PY -0.00512 -0.04084 0.00516 0.05322 0.10784
  478. 80 C16 PZ -0.00003 -0.01734 0.00306 -0.06329 -0.08795
  479. 81 C17 S 0.00488 -0.02093 0.01276 -0.29280 -0.25044
  480. 82 C17 PX -0.00352 -0.05148 0.00973 -0.03494 0.04059
  481. 83 C17 PY -0.00201 -0.04092 0.00928 -0.04883 0.03446
  482. 84 C17 PZ -0.00112 -0.01103 0.00098 0.00565 0.00381
  483. 85 C18 S -0.00012 -0.01059 0.00650 0.05349 0.23428
  484. 86 C18 PX -0.00444 -0.06572 0.01382 -0.10077 -0.00705
  485. 87 C18 PY -0.00327 -0.03126 0.00477 -0.01172 0.01514
  486. 88 C18 PZ -0.00125 -0.02905 0.00718 -0.06724 -0.01586
  487. 89 C19 S 0.01075 0.15441 -0.03036 0.28727 0.14706
  488. 90 C19 PX -0.00005 -0.00796 0.00322 -0.01739 0.03436
  489. 91 C19 PY -0.00277 -0.03912 0.00866 -0.03610 0.05692
  490. 92 C19 PZ 0.00179 0.01995 -0.00331 0.01113 -0.01094
  491. 93 C20 S 0.01429 0.19935 -0.04076 0.25034 -0.07291
  492. 94 C20 PX 0.00228 0.02257 -0.00331 -0.01025 -0.03979
  493. 95 C20 PY 0.00144 0.01978 -0.00360 0.04769 0.04700
  494. 96 C20 PZ 0.00081 0.00437 -0.00019 -0.03915 -0.06144
  495. 97 N3 S 0.01057 0.11492 -0.01983 -0.01932 -0.23023
  496. 98 N3 PX -0.00059 -0.02613 0.00755 -0.09769 -0.04434
  497. 99 N3 PY 0.00330 0.03184 -0.00471 -0.01639 -0.06178
  498. 100 N3 PZ -0.00259 -0.04073 0.00882 -0.06375 0.00615
  499. 101 H12 S -0.08591 0.02215 -0.17763 -0.06002 0.04454
  500. 102 H11 S -0.09031 0.03156 -0.14978 -0.07173 0.05403
  501. 103 H10 S 0.01370 -0.00565 -0.15144 -0.04732 0.03649
  502. 104 H9 S 0.02237 -0.01227 -0.18580 -0.04512 0.03410
  503. 105 H6 S 0.00615 0.01682 0.15523 -0.00667 0.00909
  504. 106 H5 S 0.01330 0.01465 0.18810 0.00565 -0.00027
  505. 107 H3 S -0.10228 0.05924 0.16131 -0.04041 0.03396
  506. 108 H4 S -0.10274 0.05966 0.18596 -0.03383 0.02911
  507. 109 H1 S -0.08591 0.00058 -0.00370 0.06638 -0.05664
  508. 110 H2 S -0.08269 0.00151 0.03169 0.07538 -0.06336
  509. 111 H14 S 0.01115 -0.03750 -0.04454 0.06123 -0.04753
  510. 112 H16 S 0.09011 -0.05482 0.01682 0.01470 -0.00835
  511. 113 H13 S 0.09156 -0.05525 0.02131 0.01699 -0.01030
  512. 114 H8 S 0.13519 0.01640 0.02732 -0.09020 0.08079
  513. 115 H21 S -0.03475 0.00514 -0.01006 0.11373 0.08941
  514. 116 H7 S 0.07283 0.21667 -0.01113 -0.06098 0.02154
  515. 117 H17 S 0.13653 0.01735 0.02924 -0.08966 0.07953
  516. 118 H15 S 0.02657 -0.04205 -0.01237 0.07350 -0.05669
  517. 119 H22 S 0.01654 0.08172 -0.01302 -0.01520 -0.13423
  518. 120 H23 S -0.00084 -0.03816 0.00370 -0.02667 -0.07852
  519. 121 H24 S 0.00143 -0.02164 0.00718 -0.13248 -0.11351
  520. 122 H19 S -0.01408 -0.08071 0.00962 0.06409 0.14230
  521. 123 H20 S 0.00499 0.07387 -0.01581 0.10624 -0.02371
  522. 124 H25 S 0.00374 0.05811 -0.01202 0.12468 0.06845
  523. 125 H18 S -0.00289 -0.02488 0.00543 0.03105 0.12706
  524. MO: 11 12 13 14 15
  525. Eigenvalues: -1.05669 -1.05223 -0.96588 -0.90950 -0.86901
  526. (ev): -28.75404 -28.63270 -26.28282 -24.74864 -23.64691
  527.  
  528. A A A A A
  529. 1 C3 S 0.05627 0.02663 0.16529 0.25720 -0.22158
  530. 2 C3 PX 0.06695 0.02996 0.07860 0.05552 0.16476
  531. 3 C3 PY -0.00666 -0.00288 0.00676 0.03420 -0.06766
  532. 4 C3 PZ -0.02513 -0.01115 -0.01383 0.02390 -0.07727
  533. 5 C5 S 0.08615 0.03887 0.11199 0.08302 0.34408
  534. 6 C5 PX 0.00876 0.00386 0.00554 0.00638 -0.09820
  535. 7 C5 PY -0.06171 -0.02759 -0.08416 -0.11012 0.09847
  536. 8 C5 PZ -0.03446 -0.01522 -0.02829 -0.02213 0.09931
  537. 9 C6 S 0.12283 0.05361 0.07973 0.07121 -0.32316
  538. 10 C6 PX -0.01988 -0.00966 -0.06879 -0.08785 -0.11047
  539. 11 C6 PY 0.01952 0.00869 0.00258 -0.03757 0.08421
  540. 12 C6 PZ 0.03250 0.01490 0.05439 0.04680 0.10708
  541. 13 C2 S 0.11055 0.04893 0.06783 -0.05106 0.29803
  542. 14 C2 PX -0.01926 -0.00872 -0.02690 -0.03047 0.09577
  543. 15 C2 PY 0.00935 0.00508 0.07525 0.12676 -0.02186
  544. 16 C2 PZ 0.02577 0.01220 0.07691 0.11294 -0.05193
  545. 17 N1 S -0.00588 -0.00560 -0.17990 -0.26526 -0.08786
  546. 18 N1 PX -0.05959 -0.02668 -0.06375 -0.05202 0.18365
  547. 19 N1 PY 0.05401 0.02417 0.02888 -0.05661 0.16380
  548. 20 N1 PZ 0.05902 0.02734 0.10920 0.09305 0.03901
  549. 21 C1 S -0.22519 -0.10189 -0.25164 -0.10899 0.04233
  550. 22 C1 PX -0.00335 -0.00082 0.02955 0.03495 0.10394
  551. 23 C1 PY 0.02742 0.01097 -0.07574 -0.15485 0.04546
  552. 24 C1 PZ -0.00668 -0.00403 -0.05525 -0.06551 -0.03694
  553. 25 C7 S -0.12503 -0.05323 0.10922 0.26013 -0.02150
  554. 26 C7 PX 0.00698 0.00389 0.02574 -0.00198 0.07307
  555. 27 C7 PY -0.07937 -0.03598 -0.09928 -0.02139 -0.00339
  556. 28 C7 PZ -0.02348 -0.01202 -0.06218 -0.00964 -0.05912
  557. 29 C8 S 0.11408 0.05781 0.23599 0.02502 0.12185
  558. 30 C8 PX 0.01326 0.00653 -0.01599 -0.03937 0.01641
  559. 31 C8 PY -0.08104 -0.03494 0.02284 0.11271 0.04547
  560. 32 C8 PZ -0.02811 -0.01362 0.03227 0.07655 -0.00581
  561. 33 O1 S -0.18701 -0.08321 -0.21232 -0.20472 -0.06463
  562. 34 O1 PX 0.00706 0.00364 0.04637 0.10131 -0.23853
  563. 35 O1 PY -0.01956 -0.00876 -0.01258 0.02881 -0.27003
  564. 36 O1 PZ -0.01484 -0.00656 -0.00728 0.01298 -0.02698
  565. 37 C4 S 0.20071 0.07895 -0.08853 -0.24034 -0.08248
  566. 38 C4 PX 0.00033 0.00078 -0.02848 -0.01262 0.00312
  567. 39 C4 PY 0.04001 0.02725 0.13806 0.00609 0.05252
  568. 40 C4 PZ -0.00405 -0.00222 0.05784 0.02322 0.00351
  569. 41 C9 S -0.03203 -0.03204 -0.23541 0.02362 -0.03794
  570. 42 C9 PX -0.02605 -0.00180 0.04352 0.03662 0.01900
  571. 43 C9 PY 0.12057 0.10068 0.08481 -0.15915 -0.02404
  572. 44 C9 PZ 0.05071 0.00611 -0.08744 -0.08316 -0.03649
  573. 45 O2 S 0.00463 0.06795 0.09327 0.00919 0.00971
  574. 46 O2 PX -0.00664 -0.01288 0.02342 0.00728 0.00511
  575. 47 O2 PY 0.04061 0.03846 0.02493 -0.05338 -0.00316
  576. 48 O2 PZ 0.01206 0.03019 -0.04951 -0.01629 -0.00857
  577. 49 N2 S -0.28240 -0.15967 -0.11688 0.28122 0.07779
  578. 50 N2 PX -0.03876 -0.01799 0.04879 0.01333 0.01670
  579. 51 N2 PY 0.00995 -0.03701 -0.14576 0.04404 -0.02554
  580. 52 N2 PZ 0.00876 0.02452 -0.09694 0.02152 -0.01327
  581. 53 C10 S -0.08339 -0.02215 0.25880 -0.11042 0.01119
  582. 54 C10 PX 0.06728 0.04374 0.00514 -0.07363 -0.03175
  583. 55 C10 PY -0.06692 -0.15578 -0.01662 0.09907 0.03320
  584. 56 C10 PZ -0.09663 0.04927 -0.00627 0.07780 0.03436
  585. 57 C11 S 0.04925 0.30032 0.11344 -0.17029 -0.04775
  586. 58 C11 PX 0.04042 0.03861 -0.05132 0.00828 -0.01175
  587. 59 C11 PY -0.02550 -0.02108 0.09818 -0.05348 0.00315
  588. 60 C11 PZ -0.04905 -0.04033 0.03965 -0.00346 0.00712
  589. 61 C12 S 0.11179 -0.29129 0.17223 -0.16556 -0.04302
  590. 62 C12 PX 0.03134 -0.00189 -0.02375 -0.00273 -0.00743
  591. 63 C12 PY -0.04188 -0.00588 0.02081 0.00844 0.00364
  592. 64 C12 PZ -0.04851 0.05512 0.06119 -0.01483 0.00803
  593. 65 C13 S 0.12588 -0.22925 -0.07187 0.02634 -0.00094
  594. 66 C13 PX 0.01658 0.02140 -0.02439 0.01503 -0.00010
  595. 67 C13 PY 0.03204 -0.08467 0.09563 -0.10976 -0.03549
  596. 68 C13 PZ 0.05454 -0.03210 0.01354 -0.03499 -0.01330
  597. 69 C14 S -0.02076 0.03984 -0.23381 0.24277 0.07234
  598. 70 C14 PX 0.10428 0.03011 -0.07853 0.03071 -0.00826
  599. 71 C14 PY 0.06938 -0.03829 -0.01620 -0.01376 -0.00900
  600. 72 C14 PZ 0.07001 0.07663 -0.05457 0.01330 -0.00891
  601. 73 C15 S 0.13795 0.27176 -0.22439 0.10744 -0.00415
  602. 74 C15 PX 0.00283 -0.03165 -0.00100 0.00321 -0.00270
  603. 75 C15 PY 0.03823 0.02755 0.00091 -0.02396 -0.00973
  604. 76 C15 PZ 0.00378 0.06039 0.09672 -0.12336 -0.03823
  605. 77 C16 S -0.29377 -0.04941 0.09668 0.00327 0.02548
  606. 78 C16 PX 0.02465 -0.00526 -0.09128 0.10420 0.03542
  607. 79 C16 PY -0.04303 0.09242 -0.04427 0.05072 0.02084
  608. 80 C16 PZ 0.05777 -0.05764 -0.03620 0.03399 0.00845
  609. 81 C17 S 0.00500 -0.34240 0.13573 -0.11162 -0.03835
  610. 82 C17 PX -0.08479 0.07940 -0.01514 0.03694 0.01669
  611. 83 C17 PY -0.10142 0.05600 0.01220 0.02007 0.01650
  612. 84 C17 PZ 0.00438 0.02718 -0.01816 0.01092 0.00015
  613. 85 C18 S -0.30917 0.23972 0.13882 -0.11592 -0.03435
  614. 86 C18 PX -0.05566 -0.07805 0.01962 0.01767 0.01862
  615. 87 C18 PY -0.00266 -0.01232 -0.01292 0.01566 0.00594
  616. 88 C18 PZ -0.03865 -0.05126 0.02521 -0.00032 0.00898
  617. 89 C19 S 0.01525 0.30130 -0.05365 0.00601 -0.01296
  618. 90 C19 PX -0.08292 0.02552 0.06283 -0.05975 -0.02010
  619. 91 C19 PY -0.12580 0.05040 0.07446 -0.07207 -0.02749
  620. 92 C19 PZ 0.01936 -0.01303 -0.00027 0.00056 0.00225
  621. 93 C20 S 0.34006 -0.00262 -0.19512 0.15792 0.05395
  622. 94 C20 PX 0.03659 -0.06295 0.01767 -0.02422 -0.00920
  623. 95 C20 PY -0.03936 0.08763 0.01092 -0.02053 -0.01229
  624. 96 C20 PZ 0.05383 -0.10571 0.00665 -0.00546 0.00090
  625. 97 N3 S 0.29019 -0.31884 -0.02276 -0.00770 -0.00673
  626. 98 N3 PX -0.05334 -0.08489 0.08645 -0.08783 -0.03583
  627. 99 N3 PY 0.05669 -0.08675 0.01591 -0.02288 -0.00913
  628. 100 N3 PZ -0.07787 -0.00677 0.05595 -0.05304 -0.02180
  629. 101 H12 S 0.03614 0.01569 0.04014 0.07277 -0.19362
  630. 102 H11 S 0.04527 0.01968 0.02451 0.02102 -0.14384
  631. 103 H10 S 0.04218 0.01911 0.06463 0.06526 0.15225
  632. 104 H9 S 0.03653 0.01651 0.05044 0.03822 0.20300
  633. 105 H6 S 0.03097 0.01452 0.08496 0.13340 -0.07704
  634. 106 H5 S 0.02201 0.01054 0.07829 0.13597 -0.13628
  635. 107 H3 S 0.04009 0.01767 0.01859 -0.03240 0.13313
  636. 108 H4 S 0.03666 0.01622 0.02258 -0.02215 0.18513
  637. 109 H1 S -0.08512 -0.03832 -0.09714 -0.05024 0.02277
  638. 110 H2 S -0.09214 -0.04153 -0.10497 -0.05970 0.09920
  639. 111 H14 S -0.03845 -0.01672 0.04888 0.12054 -0.08211
  640. 112 H16 S 0.04187 0.02273 0.09281 0.00548 0.05874
  641. 113 H13 S 0.04009 0.02214 0.09183 0.00337 0.07546
  642. 114 H8 S 0.07490 0.02673 -0.04419 -0.08926 -0.05034
  643. 115 H21 S 0.02306 -0.13171 0.08739 -0.05982 -0.01528
  644. 116 H7 S -0.11549 -0.03908 -0.06882 0.10747 0.02629
  645. 117 H17 S 0.07420 0.02727 -0.04372 -0.09197 -0.04266
  646. 118 H15 S -0.04586 -0.01990 0.04287 0.10837 -0.01554
  647. 119 H22 S 0.00149 0.11811 0.04821 -0.06577 -0.01861
  648. 120 H23 S 0.06660 0.10571 -0.09855 0.04509 -0.00534
  649. 121 H24 S 0.00185 -0.11931 0.04115 -0.03650 -0.01590
  650. 122 H19 S 0.03481 -0.09676 -0.02596 0.01267 0.00008
  651. 123 H20 S 0.14319 0.01018 -0.09976 0.08960 0.03272
  652. 124 H25 S 0.00612 0.14031 -0.03303 0.01101 -0.00448
  653. 125 H18 S -0.13216 0.09742 0.05007 -0.04188 -0.01291
  654. MO: 16 17 18 19 20
  655. Eigenvalues: -0.83677 -0.81557 -0.80129 -0.77858 -0.77617
  656. (ev): -22.76971 -22.19292 -21.80409 -21.18638 -21.12072
  657.  
  658. A A A A A
  659. 1 C3 S -0.11744 0.11337 0.11432 0.16141 -0.00219
  660. 2 C3 PX -0.07482 0.04081 0.02906 -0.03280 -0.01116
  661. 3 C3 PY -0.01977 0.02548 0.02823 0.04852 0.00107
  662. 4 C3 PZ -0.03366 0.04797 0.05885 0.10356 -0.00310
  663. 5 C5 S -0.17146 0.11295 0.09953 0.06274 -0.01455
  664. 6 C5 PX 0.04324 -0.02993 -0.02686 -0.00017 0.00692
  665. 7 C5 PY 0.04624 -0.04782 -0.05052 -0.09351 -0.00248
  666. 8 C5 PZ -0.04721 0.03836 0.03956 0.00244 -0.01440
  667. 9 C6 S 0.10459 -0.06623 -0.05834 0.03585 0.02485
  668. 10 C6 PX 0.09941 -0.06735 -0.05634 -0.05059 0.00059
  669. 11 C6 PY 0.02393 -0.02843 -0.02915 0.00287 0.00910
  670. 12 C6 PZ -0.05876 0.03684 0.03116 0.01072 -0.00654
  671. 13 C2 S 0.02558 -0.06715 -0.08744 -0.19979 -0.00556
  672. 14 C2 PX -0.03069 0.02142 0.01972 -0.01388 -0.00838
  673. 15 C2 PY -0.08583 0.06311 0.05173 0.02474 -0.00291
  674. 16 C2 PZ -0.05935 0.04839 0.04431 0.03359 -0.00511
  675. 17 N1 S 0.18631 -0.11894 -0.08928 -0.06537 -0.00337
  676. 18 N1 PX -0.08620 0.06949 0.06943 0.02271 -0.01786
  677. 19 N1 PY 0.05417 -0.06878 -0.07510 -0.06978 0.01022
  678. 20 N1 PZ -0.00921 -0.01723 -0.03196 -0.07542 0.00053
  679. 21 C1 S -0.14010 0.15069 0.16424 0.26280 0.00049
  680. 22 C1 PX -0.05221 0.03021 0.02288 0.04063 0.00453
  681. 23 C1 PY 0.06308 -0.02482 0.00069 0.12756 0.01239
  682. 24 C1 PZ 0.02538 -0.00782 -0.00058 -0.11175 -0.02844
  683. 25 C7 S -0.10534 0.02742 -0.01980 -0.36344 -0.04766
  684. 26 C7 PX 0.01400 -0.01938 -0.01905 0.07197 0.01873
  685. 27 C7 PY -0.07792 0.07741 0.07748 0.15248 0.01146
  686. 28 C7 PZ -0.06478 0.06685 0.06390 -0.16347 -0.05257
  687. 29 C8 S 0.20663 -0.19171 -0.17586 0.25288 0.09902
  688. 30 C8 PX 0.01328 -0.00070 0.00457 0.09269 0.01393
  689. 31 C8 PY -0.02200 -0.02653 -0.05782 0.05940 0.04392
  690. 32 C8 PZ -0.04012 0.01531 0.00267 -0.21015 -0.04314
  691. 33 O1 S 0.13726 -0.10241 -0.09446 -0.10364 0.00587
  692. 34 O1 PX -0.00086 0.02342 0.03239 0.11030 0.00901
  693. 35 O1 PY 0.06183 -0.02635 -0.01626 0.04623 0.01216
  694. 36 O1 PZ -0.02707 0.03345 0.03988 0.05197 -0.00597
  695. 37 C4 S -0.02881 0.10102 0.15477 -0.07787 -0.07806
  696. 38 C4 PX -0.01643 0.01358 0.00634 0.05487 0.01676
  697. 39 C4 PY 0.13403 -0.10384 -0.08675 0.09863 0.03309
  698. 40 C4 PZ 0.03034 -0.01416 -0.00631 -0.12745 -0.05685
  699. 41 C9 S -0.17496 0.03389 0.05052 0.02102 0.14013
  700. 42 C9 PX 0.03003 -0.02695 -0.02755 -0.00044 0.00790
  701. 43 C9 PY 0.07273 0.08853 0.06230 0.06302 -0.09907
  702. 44 C9 PZ -0.04982 0.07429 0.05438 0.00531 -0.05213
  703. 45 O2 S 0.06783 0.02849 -0.04285 -0.05197 -0.12745
  704. 46 O2 PX 0.01294 -0.01410 -0.00672 -0.02870 -0.02545
  705. 47 O2 PY 0.05205 0.05465 -0.01053 0.03288 -0.11242
  706. 48 O2 PZ -0.02237 0.03807 0.01202 0.06556 0.04113
  707. 49 N2 S 0.05487 -0.08436 -0.18788 0.04187 -0.03849
  708. 50 N2 PX 0.05191 -0.03191 0.00919 0.01334 0.01620
  709. 51 N2 PY -0.17981 -0.04787 0.03564 -0.05193 0.19788
  710. 52 N2 PZ -0.05520 0.09182 -0.08913 -0.00546 -0.12364
  711. 53 C10 S 0.15185 -0.02867 0.15705 0.01181 0.04922
  712. 54 C10 PX -0.07511 0.02743 0.04387 -0.02912 0.05605
  713. 55 C10 PY 0.00449 -0.18739 0.03128 -0.00449 0.15051
  714. 56 C10 PZ 0.10671 0.09017 -0.15392 0.05485 -0.19776
  715. 57 C11 S -0.02395 0.21968 -0.03489 -0.00842 -0.12748
  716. 58 C11 PX -0.09045 -0.04056 -0.02736 -0.02249 0.10583
  717. 59 C11 PY 0.09174 0.04995 0.05140 0.01733 -0.04725
  718. 60 C11 PZ 0.05420 0.07618 -0.05133 0.02289 -0.13903
  719. 61 C12 S -0.10891 -0.13901 0.18789 -0.05044 0.13584
  720. 62 C12 PX -0.03684 0.02113 -0.05063 0.00641 -0.04469
  721. 63 C12 PY -0.01012 -0.05809 0.02864 -0.02257 0.04171
  722. 64 C12 PZ 0.04189 -0.10126 0.14886 -0.02880 0.19653
  723. 65 C13 S -0.00644 0.15921 -0.21922 0.06299 -0.26145
  724. 66 C13 PX -0.02995 -0.01871 -0.04516 0.00765 -0.00899
  725. 67 C13 PY -0.10263 -0.02845 0.03650 -0.01899 -0.02515
  726. 68 C13 PZ -0.05005 -0.07404 0.07878 -0.02005 0.09048
  727. 69 C14 S 0.18303 -0.03998 0.03093 0.02577 -0.03109
  728. 70 C14 PX -0.12936 -0.07440 -0.15279 0.01968 0.04391
  729. 71 C14 PY -0.02392 0.10735 -0.14471 0.02431 -0.03416
  730. 72 C14 PZ -0.10316 -0.13770 0.01914 -0.01321 0.09739
  731. 73 C15 S -0.18514 -0.15553 -0.10694 -0.02619 0.21348
  732. 74 C15 PX -0.04171 -0.00679 -0.07752 0.00287 0.03847
  733. 75 C15 PY -0.02135 0.03198 -0.02283 -0.00255 0.02923
  734. 76 C15 PZ -0.06086 0.10774 -0.00533 -0.02566 -0.00304
  735. 77 C16 S 0.19329 0.04409 0.24532 -0.04295 0.01937
  736. 78 C16 PX 0.10369 -0.06290 0.08976 0.01897 -0.10330
  737. 79 C16 PY 0.11933 0.15814 -0.04386 -0.01452 0.09325
  738. 80 C16 PZ -0.01345 -0.15104 0.09992 0.02076 -0.12886
  739. 81 C17 S -0.19386 -0.19208 -0.02275 0.04811 -0.19716
  740. 82 C17 PX 0.05706 -0.10761 0.17105 -0.00058 -0.10276
  741. 83 C17 PY 0.10087 -0.03401 0.20171 -0.03118 -0.00154
  742. 84 C17 PZ -0.02808 -0.05874 -0.00209 0.01889 -0.07503
  743. 85 C18 S -0.07771 0.15848 -0.17157 -0.03111 0.22339
  744. 86 C18 PX 0.14953 0.14320 0.06885 -0.03259 0.06980
  745. 87 C18 PY 0.03217 0.06257 -0.04625 0.00226 0.01609
  746. 88 C18 PZ 0.08961 0.06935 0.08398 -0.02758 0.04680
  747. 89 C19 S -0.15740 -0.25116 0.00686 0.05336 -0.19964
  748. 90 C19 PX -0.05821 0.07822 -0.10648 -0.01914 0.14543
  749. 91 C19 PY -0.11768 0.02057 -0.14890 0.00467 0.08221
  750. 92 C19 PZ 0.03140 0.04644 0.01637 -0.01809 0.05875
  751. 93 C20 S 0.23221 0.06274 0.17896 -0.02725 -0.00013
  752. 94 C20 PX -0.02128 0.08482 -0.09555 -0.01345 0.11858
  753. 95 C20 PY -0.09868 -0.15218 0.01926 0.03255 -0.14162
  754. 96 C20 PZ 0.04841 0.16547 -0.08561 -0.03196 0.18466
  755. 97 N3 S -0.00183 0.21080 -0.22920 -0.01003 0.18598
  756. 98 N3 PX -0.19082 -0.11519 -0.12334 0.04742 -0.11973
  757. 99 N3 PY -0.03382 0.02510 -0.05641 0.00053 0.03094
  758. 100 N3 PZ -0.12484 -0.10417 -0.05693 0.03549 -0.11112
  759. 101 H12 S 0.01684 -0.00293 -0.00236 -0.01315 -0.00014
  760. 102 H11 S 0.05396 -0.03610 -0.03311 0.02895 0.01744
  761. 103 H10 S -0.11073 0.08318 0.07955 0.06190 -0.01262
  762. 104 H9 S -0.10255 0.06923 0.06166 0.03221 -0.01014
  763. 105 H6 S -0.08770 0.08315 0.08596 0.10999 -0.00633
  764. 106 H5 S -0.06794 0.06951 0.07201 0.10679 -0.00070
  765. 107 H3 S 0.01652 -0.03526 -0.04568 -0.08863 0.00164
  766. 108 H4 S -0.02343 -0.00327 -0.01425 -0.08550 -0.00834
  767. 109 H1 S -0.04460 0.05313 0.06225 0.20558 0.02147
  768. 110 H2 S -0.07848 0.07708 0.08368 0.16631 0.00622
  769. 111 H14 S -0.04021 0.01316 -0.00689 -0.25352 -0.04082
  770. 112 H16 S 0.10029 -0.09374 -0.08917 0.20656 0.06924
  771. 113 H13 S 0.09424 -0.08759 -0.08443 0.20599 0.06447
  772. 114 H8 S -0.02911 0.05759 0.07883 -0.11075 -0.06141
  773. 115 H21 S -0.05361 -0.09682 0.09206 -0.04446 0.07854
  774. 116 H7 S 0.03577 0.05004 -0.13905 0.02112 -0.16703
  775. 117 H17 S -0.02898 0.06307 0.08037 -0.11001 -0.07009
  776. 118 H15 S -0.05964 0.02640 0.00506 -0.25678 -0.04717
  777. 119 H22 S -0.00278 0.13224 -0.05735 0.00539 -0.13574
  778. 120 H23 S -0.11332 -0.07052 -0.09808 -0.01133 0.12382
  779. 121 H24 S -0.10877 -0.14407 -0.00186 0.03654 -0.15615
  780. 122 H19 S 0.00055 0.11000 -0.15048 0.03864 -0.17741
  781. 123 H20 S 0.14364 0.02051 0.13225 -0.01363 -0.03080
  782. 124 H25 S -0.08508 -0.15980 0.00795 0.04067 -0.15739
  783. 125 H18 S -0.02592 0.11027 -0.12848 -0.00636 0.09413
  784. MO: 21 22 23 24 25
  785. Eigenvalues: -0.74317 -0.72223 -0.71619 -0.67690 -0.66137
  786. (ev): -20.22281 -19.65276 -19.48859 -18.41948 -17.99688
  787.  
  788. A A A A A
  789. 1 C3 S 0.06361 0.10402 0.03306 -0.00439 0.00094
  790. 2 C3 PX 0.00662 -0.01135 0.00836 0.01060 0.02610
  791. 3 C3 PY -0.00122 -0.09489 -0.08350 -0.00504 0.08155
  792. 4 C3 PZ 0.07158 0.15810 0.06442 -0.00764 0.04056
  793. 5 C5 S 0.05980 0.10297 0.04509 -0.00345 0.00203
  794. 6 C5 PX -0.00400 0.07672 0.06089 0.00131 -0.08624
  795. 7 C5 PY -0.02614 -0.01941 0.01752 0.00921 -0.03672
  796. 8 C5 PZ 0.06366 0.16595 0.10412 0.00503 0.02687
  797. 9 C6 S -0.06837 -0.15657 -0.10189 -0.00440 -0.00746
  798. 10 C6 PX 0.02692 0.20603 0.15719 0.01058 -0.04637
  799. 11 C6 PY -0.01388 0.03848 0.02208 -0.00771 -0.07722
  800. 12 C6 PZ 0.03361 0.12414 0.08334 0.00228 -0.04296
  801. 13 C2 S -0.08003 -0.16292 -0.05028 0.01117 -0.00432
  802. 14 C2 PX 0.00786 -0.05314 -0.03968 0.00195 0.07643
  803. 15 C2 PY -0.03609 -0.22408 -0.14188 0.00528 0.04701
  804. 16 C2 PZ 0.02857 0.08561 0.06239 0.00793 -0.02951
  805. 17 N1 S 0.07990 0.37046 0.24392 0.00598 -0.00438
  806. 18 N1 PX 0.04921 -0.00303 -0.02908 -0.00379 0.08206
  807. 19 N1 PY -0.04285 0.00076 0.01190 -0.00897 -0.06512
  808. 20 N1 PZ -0.03030 0.02623 0.05870 0.01059 -0.06766
  809. 21 C1 S 0.06185 -0.03936 -0.10137 -0.01677 0.00936
  810. 22 C1 PX -0.01396 -0.04687 -0.04108 -0.00585 -0.03175
  811. 23 C1 PY 0.04297 0.04035 -0.05956 -0.03207 0.05577
  812. 24 C1 PZ 0.06682 0.14022 0.11239 0.01918 0.08696
  813. 25 C7 S -0.03250 -0.01562 0.11153 0.03419 -0.02330
  814. 26 C7 PX -0.01394 0.03133 -0.00519 -0.01181 -0.03723
  815. 27 C7 PY -0.00852 -0.05124 -0.02612 0.01325 -0.04410
  816. 28 C7 PZ 0.06594 0.00506 0.04741 0.03179 0.07564
  817. 29 C8 S -0.09934 0.07383 0.02101 -0.01816 -0.02580
  818. 30 C8 PX -0.00347 0.00879 0.00900 0.01511 0.00471
  819. 31 C8 PY -0.12310 -0.02009 0.03479 0.00529 -0.14622
  820. 32 C8 PZ 0.03799 0.01967 -0.00779 -0.01924 0.00637
  821. 33 O1 S -0.05607 -0.12318 -0.05702 0.00406 0.02822
  822. 34 O1 PX 0.03107 0.11177 0.04644 -0.01100 -0.07213
  823. 35 O1 PY -0.02633 -0.11811 -0.09687 -0.00909 0.06948
  824. 36 O1 PZ 0.05823 0.14126 0.07123 -0.00222 0.04337
  825. 37 C4 S 0.18236 -0.00383 -0.11418 -0.02750 0.07416
  826. 38 C4 PX -0.04381 -0.02782 0.06419 0.04583 -0.00788
  827. 39 C4 PY 0.00998 0.04980 0.02025 -0.00013 0.12073
  828. 40 C4 PZ 0.12512 0.08270 -0.14676 -0.07607 0.03554
  829. 41 C9 S -0.23715 -0.12844 0.28336 0.03415 0.02322
  830. 42 C9 PX 0.00683 0.00446 0.02727 0.00710 0.08793
  831. 43 C9 PY 0.12361 -0.09181 0.05106 0.14020 0.12647
  832. 44 C9 PZ 0.02235 -0.00032 -0.08039 0.02369 -0.15758
  833. 45 O2 S 0.13412 0.10076 -0.23679 -0.03687 -0.17599
  834. 46 O2 PX 0.04588 0.07032 -0.13150 -0.05139 -0.07748
  835. 47 O2 PY 0.11422 0.02137 -0.13543 0.06500 -0.15248
  836. 48 O2 PZ -0.08130 -0.15311 0.28712 0.14416 0.20344
  837. 49 N2 S 0.02241 0.09590 -0.11910 0.01596 -0.02381
  838. 50 N2 PX 0.06895 -0.02207 0.02825 0.00493 0.17969
  839. 51 N2 PY -0.25378 -0.01250 0.14593 -0.11139 -0.11421
  840. 52 N2 PZ -0.09964 0.07965 -0.12565 0.04352 -0.34293
  841. 53 C10 S 0.23648 -0.15121 0.12204 0.07378 0.05911
  842. 54 C10 PX -0.08466 -0.01312 0.03839 0.01134 -0.14123
  843. 55 C10 PY 0.10768 0.05627 -0.08943 -0.06630 0.24595
  844. 56 C10 PZ 0.02720 0.03366 -0.04388 0.04056 0.20707
  845. 57 C11 S -0.25498 0.02231 0.06302 -0.10328 -0.01064
  846. 58 C11 PX -0.06044 0.06807 -0.06317 -0.01105 0.04444
  847. 59 C11 PY 0.14476 -0.13068 0.11049 0.15104 -0.11284
  848. 60 C11 PZ -0.06591 0.03458 -0.01776 -0.05978 0.15188
  849. 61 C12 S -0.07507 0.07782 -0.10489 -0.06742 -0.07301
  850. 62 C12 PX -0.05262 0.03231 -0.02838 0.05281 -0.00350
  851. 63 C12 PY -0.04457 0.10731 -0.12994 -0.15396 0.16498
  852. 64 C12 PZ 0.17435 -0.09509 0.07207 -0.02638 -0.00922
  853. 65 C13 S -0.09355 -0.00287 0.05114 0.09439 0.10072
  854. 66 C13 PX 0.00932 0.02046 -0.02698 0.05294 0.08987
  855. 67 C13 PY -0.19829 0.13679 -0.13058 -0.03525 0.04432
  856. 68 C13 PZ 0.03452 -0.01861 -0.00640 0.08305 -0.24008
  857. 69 C14 S 0.20705 -0.11618 0.09083 -0.06624 -0.07255
  858. 70 C14 PX 0.11461 0.01515 -0.05522 0.17633 0.09189
  859. 71 C14 PY 0.05151 -0.07141 0.08982 0.13354 -0.05546
  860. 72 C14 PZ 0.05204 0.02839 -0.06712 0.05904 -0.08283
  861. 73 C15 S 0.02939 0.12623 -0.17184 0.03655 0.13224
  862. 74 C15 PX 0.01707 0.05870 -0.08072 0.08837 0.19443
  863. 75 C15 PY 0.01969 -0.03450 0.03906 0.08129 -0.08012
  864. 76 C15 PZ -0.23331 0.07479 -0.01172 -0.09462 0.03256
  865. 77 C16 S -0.15687 0.06678 -0.05351 0.08174 0.00494
  866. 78 C16 PX 0.05212 -0.06400 0.07097 -0.26332 -0.02822
  867. 79 C16 PY 0.06895 -0.06036 0.06904 -0.19815 -0.06384
  868. 80 C16 PZ -0.01213 -0.01420 0.01618 -0.05851 -0.04036
  869. 81 C17 S -0.00953 -0.02393 0.03759 -0.02407 0.02253
  870. 82 C17 PX -0.10020 0.04050 -0.03020 -0.07837 0.04736
  871. 83 C17 PY -0.15500 0.09773 -0.09967 0.20397 0.03033
  872. 84 C17 PZ 0.01902 -0.03251 0.04324 -0.18977 -0.00417
  873. 85 C18 S 0.05706 0.01869 -0.03709 -0.07330 0.00767
  874. 86 C18 PX -0.08022 0.03005 -0.01290 -0.01922 0.03641
  875. 87 C18 PY 0.04445 -0.04029 0.04960 -0.30200 -0.00234
  876. 88 C18 PZ -0.09295 0.04804 -0.04031 0.18803 0.00596
  877. 89 C19 S 0.05154 -0.05183 0.05300 0.02806 -0.03262
  878. 90 C19 PX 0.03974 0.02912 -0.05432 0.12252 -0.00163
  879. 91 C19 PY 0.10422 -0.02697 0.00708 -0.15617 -0.02907
  880. 92 C19 PZ -0.03870 0.03968 -0.04578 0.19866 0.00858
  881. 93 C20 S -0.10384 0.04129 -0.02779 -0.01773 0.03368
  882. 94 C20 PX 0.05352 0.00716 -0.02855 0.14313 -0.02679
  883. 95 C20 PY -0.00393 -0.01921 0.02579 0.20674 -0.01453
  884. 96 C20 PZ 0.04281 0.01813 -0.03865 -0.02596 -0.01635
  885. 97 N3 S 0.15604 -0.05878 0.04124 -0.15969 -0.04931
  886. 98 N3 PX 0.08168 -0.06913 0.07644 0.02199 -0.01979
  887. 99 N3 PY 0.02352 -0.00185 -0.00512 0.13196 -0.01567
  888. 100 N3 PZ 0.04461 -0.05125 0.06200 -0.06852 -0.01367
  889. 101 H12 S -0.02394 -0.12014 -0.06837 0.00596 0.05910
  890. 102 H11 S -0.06313 -0.20037 -0.14079 -0.00923 0.01432
  891. 103 H10 S 0.07179 0.16272 0.08548 -0.00154 0.01416
  892. 104 H9 S 0.02758 -0.01222 -0.02657 -0.00317 0.06192
  893. 105 H6 S 0.07276 0.16094 0.07668 -0.00220 0.01182
  894. 106 H5 S 0.03086 -0.01089 -0.03893 -0.00568 0.06064
  895. 107 H3 S -0.06773 -0.20290 -0.11101 0.00111 0.01865
  896. 108 H4 S -0.03003 -0.12219 -0.05956 0.00685 0.05225
  897. 109 H1 S -0.00595 -0.09231 -0.12279 -0.02526 -0.02813
  898. 110 H2 S 0.02521 -0.04463 -0.08717 -0.01778 -0.00040
  899. 111 H14 S 0.00236 -0.02880 0.05094 0.02210 0.03758
  900. 112 H16 S -0.08707 0.01094 0.01202 -0.00179 -0.05087
  901. 113 H13 S -0.07576 0.02941 0.01919 0.00548 -0.04635
  902. 114 H8 S 0.11834 0.01405 -0.11294 -0.04873 0.01111
  903. 115 H21 S -0.06008 0.11917 -0.15526 -0.14812 0.04763
  904. 116 H7 S 0.01854 0.09993 -0.18821 0.06388 -0.22300
  905. 117 H17 S 0.13167 0.02634 -0.11343 -0.03578 0.02254
  906. 118 H15 S 0.02318 0.02035 0.07594 0.02452 0.02913
  907. 119 H22 S -0.19679 0.06452 -0.01027 -0.13219 0.10178
  908. 120 H23 S 0.01681 0.09851 -0.13216 0.07844 0.19096
  909. 121 H24 S -0.00065 -0.02791 0.04354 -0.18279 0.02733
  910. 122 H19 S -0.09771 0.03734 0.00070 -0.00670 0.22206
  911. 123 H20 S -0.07985 0.02108 -0.00372 -0.15606 0.03884
  912. 124 H25 S 0.04647 -0.05938 0.06895 -0.16307 -0.02567
  913. 125 H18 S 0.06229 -0.02287 0.02209 -0.26602 0.01731
  914. MO: 26 27 28 29 30
  915. Eigenvalues: -0.64613 -0.64292 -0.63538 -0.63044 -0.61886
  916. (ev): -17.58213 -17.49488 -17.28957 -17.15514 -16.84010
  917.  
  918. A A A A A
  919. 1 C3 S 0.00323 -0.01092 0.04486 -0.01001 -0.09505
  920. 2 C3 PX -0.07553 -0.15509 0.06927 -0.07884 -0.33221
  921. 3 C3 PY -0.02703 -0.16581 -0.17236 0.01236 0.00381
  922. 4 C3 PZ -0.00572 -0.13768 -0.09808 0.01730 -0.03004
  923. 5 C5 S 0.01673 0.01336 -0.00878 0.02159 0.08598
  924. 6 C5 PX 0.04262 0.20947 0.14877 -0.00176 0.04834
  925. 7 C5 PY -0.03113 0.00880 0.21765 -0.07368 -0.32638
  926. 8 C5 PZ -0.04343 -0.16783 -0.00274 -0.01065 0.01572
  927. 9 C6 S 0.01346 0.05761 -0.03038 -0.00352 -0.04904
  928. 10 C6 PX -0.03771 -0.04139 0.12097 -0.04889 -0.11692
  929. 11 C6 PY 0.06588 0.18592 0.13385 0.01332 -0.04270
  930. 12 C6 PZ 0.02767 0.13693 -0.00908 0.02109 0.17357
  931. 13 C2 S -0.02313 0.00224 0.00825 -0.01087 0.05052
  932. 14 C2 PX -0.04368 -0.15810 -0.16675 -0.00093 0.00169
  933. 15 C2 PY -0.04955 -0.08368 0.03785 -0.04414 -0.11317
  934. 16 C2 PZ -0.02568 0.03337 0.09829 -0.05246 -0.18785
  935. 17 N1 S -0.02580 -0.07550 -0.08583 -0.00593 -0.01031
  936. 18 N1 PX -0.00340 -0.07143 -0.19148 0.03779 0.11812
  937. 19 N1 PY 0.07477 0.13980 0.03941 0.05433 0.14180
  938. 20 N1 PZ 0.00348 0.14091 0.03151 -0.01607 0.02894
  939. 21 C1 S 0.04035 0.05222 0.06725 0.01364 -0.01594
  940. 22 C1 PX 0.05498 0.22380 -0.10907 0.02330 0.04681
  941. 23 C1 PY 0.07714 -0.07064 -0.08248 0.08070 0.06609
  942. 24 C1 PZ -0.08002 -0.10322 -0.24116 -0.02810 -0.02208
  943. 25 C7 S -0.05264 0.04643 0.02249 -0.03144 0.02247
  944. 26 C7 PX 0.06362 0.22958 -0.19569 0.01745 -0.06407
  945. 27 C7 PY -0.04804 0.06528 0.08777 -0.06652 -0.07207
  946. 28 C7 PZ -0.08220 0.05443 -0.14347 -0.05287 -0.04226
  947. 29 C8 S 0.01705 -0.07638 -0.06925 0.01716 -0.00854
  948. 30 C8 PX -0.03569 0.19987 -0.26060 -0.05946 -0.16386
  949. 31 C8 PY -0.00967 0.04026 0.02729 -0.03242 -0.00876
  950. 32 C8 PZ 0.10164 0.13767 -0.08637 0.06658 -0.01281
  951. 33 O1 S -0.02660 -0.06438 -0.08184 -0.00688 -0.00186
  952. 34 O1 PX 0.09768 0.26107 0.05947 0.06908 0.29592
  953. 35 O1 PY 0.01223 -0.07482 -0.29808 0.06721 0.26786
  954. 36 O1 PZ -0.02495 -0.17688 -0.10620 0.01592 0.05398
  955. 37 C4 S 0.05564 0.03198 0.05038 0.02595 -0.01287
  956. 38 C4 PX -0.10532 0.21917 -0.24106 -0.10926 -0.18700
  957. 39 C4 PY 0.00013 -0.06291 -0.07707 0.03458 0.00315
  958. 40 C4 PZ 0.22200 0.07833 -0.10170 0.13422 -0.05512
  959. 41 C9 S -0.05568 0.02594 -0.00200 -0.00230 -0.00237
  960. 42 C9 PX 0.02774 0.12342 -0.14077 0.01719 -0.10304
  961. 43 C9 PY -0.28893 0.10114 0.06437 -0.16621 0.01203
  962. 44 C9 PZ -0.11017 0.06220 -0.04399 -0.14337 -0.07592
  963. 45 O2 S 0.06802 -0.04459 -0.01193 -0.01912 -0.00325
  964. 46 O2 PX 0.07391 0.06307 -0.12211 -0.00922 -0.11742
  965. 47 O2 PY -0.14394 0.00216 0.01468 -0.16702 0.00601
  966. 48 O2 PZ -0.19962 0.12631 -0.01923 -0.06210 0.00520
  967. 49 N2 S -0.01521 -0.04230 -0.01520 -0.02063 0.02669
  968. 50 N2 PX 0.03094 0.08803 -0.01111 0.01135 -0.05992
  969. 51 N2 PY 0.23185 -0.08234 -0.06373 0.13967 -0.01079
  970. 52 N2 PZ -0.12720 -0.03592 -0.10940 -0.10855 0.01215
  971. 53 C10 S 0.01664 0.03565 0.04436 -0.02519 0.04431
  972. 54 C10 PX 0.04636 -0.02079 -0.05419 -0.03348 0.02314
  973. 55 C10 PY 0.02624 0.05154 0.04646 -0.05578 -0.06638
  974. 56 C10 PZ -0.04493 0.06351 0.04865 0.04206 -0.01614
  975. 57 C11 S 0.07783 -0.03173 -0.01730 0.10314 -0.05412
  976. 58 C11 PX 0.04826 0.00044 -0.00886 -0.10301 0.01843
  977. 59 C11 PY -0.02060 0.00722 0.00002 -0.01743 0.10203
  978. 60 C11 PZ 0.00686 0.03293 0.03587 0.06464 -0.08754
  979. 61 C12 S -0.10422 -0.00039 -0.02192 -0.04954 -0.04185
  980. 62 C12 PX -0.03424 0.00966 -0.00706 0.00345 0.02174
  981. 63 C12 PY 0.00774 0.03852 0.04211 0.01539 -0.10180
  982. 64 C12 PZ 0.11177 -0.00540 0.00876 -0.06037 -0.00697
  983. 65 C13 S 0.04048 0.01397 0.02375 0.05345 0.03720
  984. 66 C13 PX 0.00541 0.02950 0.03111 0.01122 0.01702
  985. 67 C13 PY -0.17904 0.03659 0.00999 0.00851 0.01596
  986. 68 C13 PZ -0.08998 -0.04933 -0.07342 -0.02904 0.02186
  987. 69 C14 S 0.03495 -0.02260 -0.01562 0.12134 -0.10614
  988. 70 C14 PX -0.02506 0.03775 0.04136 -0.00610 0.05963
  989. 71 C14 PY 0.14242 -0.04103 -0.02242 -0.05518 0.05557
  990. 72 C14 PZ -0.14210 0.00360 -0.01368 0.06543 0.01887
  991. 73 C15 S -0.03784 0.03580 0.02984 -0.11889 0.02892
  992. 74 C15 PX 0.03252 0.05573 0.05775 -0.19149 0.06730
  993. 75 C15 PY 0.04867 -0.02545 -0.02320 -0.03623 0.04887
  994. 76 C15 PZ 0.10044 -0.02583 -0.01907 -0.09119 0.00947
  995. 77 C16 S 0.02711 -0.00592 -0.00504 -0.02717 -0.00751
  996. 78 C16 PX -0.06925 0.00775 -0.00337 0.11019 -0.08687
  997. 79 C16 PY 0.13587 -0.04996 -0.04199 -0.15917 -0.06886
  998. 80 C16 PZ -0.15192 0.02002 0.00392 0.19714 -0.00983
  999. 81 C17 S -0.02194 0.01558 0.01082 -0.05697 0.07781
  1000. 82 C17 PX -0.17396 0.05365 0.03123 0.05298 0.09256
  1001. 83 C17 PY -0.13833 0.03661 0.02680 0.18964 0.03762
  1002. 84 C17 PZ -0.04535 0.00945 -0.00197 -0.07764 0.04867
  1003. 85 C18 S -0.06927 0.01816 0.00616 -0.07306 0.06171
  1004. 86 C18 PX 0.15753 -0.02289 -0.01207 -0.29152 0.03725
  1005. 87 C18 PY -0.06624 0.01628 -0.00176 -0.13081 0.05773
  1006. 88 C18 PZ 0.15999 -0.03579 -0.01686 -0.13584 -0.00395
  1007. 89 C19 S 0.03248 -0.01698 -0.00917 0.10911 -0.07510
  1008. 90 C19 PX -0.09527 0.01846 0.01537 0.18985 -0.01870
  1009. 91 C19 PY -0.23116 0.04397 0.01616 0.18764 0.03072
  1010. 92 C19 PZ 0.07672 -0.01786 -0.00257 0.02391 -0.03222
  1011. 93 C20 S 0.00179 0.00925 0.00647 -0.09688 0.05355
  1012. 94 C20 PX -0.01489 -0.00913 -0.00031 0.25271 -0.12387
  1013. 95 C20 PY 0.22773 -0.05739 -0.02416 -0.02174 -0.11393
  1014. 96 C20 PZ -0.16305 0.02887 0.01327 0.20998 -0.01869
  1015. 97 N3 S -0.02884 -0.00796 -0.01306 0.05400 -0.06082
  1016. 98 N3 PX 0.21713 -0.05102 -0.02715 -0.17745 -0.04516
  1017. 99 N3 PY 0.07490 -0.02333 -0.00894 0.06500 -0.06830
  1018. 100 N3 PZ 0.11464 -0.02701 -0.01875 -0.17491 0.01192
  1019. 101 H12 S -0.04815 -0.12228 -0.10338 -0.01192 0.01969
  1020. 102 H11 S 0.02108 0.00797 -0.00141 0.00556 -0.10114
  1021. 103 H10 S 0.00050 -0.05794 -0.05717 0.02932 0.17453
  1022. 104 H9 S -0.01935 -0.13671 -0.11905 0.01453 0.01416
  1023. 105 H6 S -0.01679 -0.09044 0.02267 -0.01942 -0.15539
  1024. 106 H5 S -0.01965 -0.13434 -0.10704 0.00361 -0.05027
  1025. 107 H3 S -0.00336 -0.01892 -0.00429 0.01064 0.08932
  1026. 108 H4 S -0.04496 -0.10656 -0.10509 -0.01303 -0.00230
  1027. 109 H1 S 0.06904 0.00034 0.19734 0.03550 0.00893
  1028. 110 H2 S 0.06863 0.15546 -0.08005 0.03850 0.03758
  1029. 111 H14 S -0.06545 -0.16145 0.10439 -0.01533 0.06863
  1030. 112 H16 S -0.03805 -0.18066 0.13083 -0.01525 0.06647
  1031. 113 H13 S -0.02820 0.10088 -0.19254 -0.04805 -0.11517
  1032. 114 H8 S 0.11492 -0.11813 0.19795 0.09065 0.12100
  1033. 115 H21 S -0.00917 0.01084 0.01100 0.00690 -0.09259
  1034. 116 H7 S -0.17050 -0.02122 -0.05638 -0.12690 0.02463
  1035. 117 H17 S 0.10843 0.16359 -0.12295 0.03696 -0.11464
  1036. 118 H15 S -0.03230 0.12732 -0.16938 -0.02142 -0.02429
  1037. 119 H22 S 0.03939 -0.00085 0.01019 0.10367 -0.11503
  1038. 120 H23 S 0.00876 0.05339 0.05217 -0.19597 0.06513
  1039. 121 H24 S -0.06560 0.02491 0.01126 -0.09412 0.08701
  1040. 122 H19 S 0.03917 0.05114 0.06613 0.04531 0.01545
  1041. 123 H20 S -0.05753 0.02810 0.01127 -0.20666 0.14432
  1042. 124 H25 S -0.03079 0.00192 -0.00641 0.00255 -0.00704
  1043. 125 H18 S -0.09760 0.02881 0.00933 -0.10764 0.07378
  1044. MO: 31 32 33 34 35
  1045. Eigenvalues: -0.61362 -0.59533 -0.58913 -0.58518 -0.57346
  1046. (ev): -16.69754 -16.19980 -16.03093 -15.92359 -15.60452
  1047.  
  1048. A A A A A
  1049. 1 C3 S -0.05453 -0.05796 -0.01003 -0.10311 -0.03104
  1050. 2 C3 PX -0.15862 -0.03725 0.08711 -0.03346 0.02072
  1051. 3 C3 PY -0.02720 0.02011 -0.19806 -0.21986 -0.01983
  1052. 4 C3 PZ -0.06645 -0.06588 0.19296 0.18461 -0.14010
  1053. 5 C5 S 0.04019 0.00849 -0.10727 -0.08720 -0.00448
  1054. 6 C5 PX 0.06158 0.03711 0.07069 0.20500 0.14688
  1055. 7 C5 PY -0.14296 -0.09791 0.06165 -0.02030 0.00379
  1056. 8 C5 PZ 0.00832 0.09923 -0.14506 0.27553 0.04397
  1057. 9 C6 S -0.02733 -0.01448 0.12961 0.07093 0.03140
  1058. 10 C6 PX -0.03140 0.10840 -0.23681 0.05388 0.12168
  1059. 11 C6 PY -0.03834 -0.11518 -0.06053 -0.22063 -0.13890
  1060. 12 C6 PZ 0.11600 0.08889 -0.03148 -0.07714 0.12814
  1061. 13 C2 S 0.04793 0.06261 -0.00227 0.09639 0.03160
  1062. 14 C2 PX -0.01093 0.02133 0.24719 0.19043 0.04397
  1063. 15 C2 PY -0.01522 0.08830 -0.23599 0.02921 0.21960
  1064. 16 C2 PZ -0.06564 -0.02754 0.18449 -0.07422 0.06665
  1065. 17 N1 S -0.01546 0.01818 -0.02927 -0.17026 -0.01349
  1066. 18 N1 PX 0.04013 -0.06511 0.21883 -0.07170 -0.05126
  1067. 19 N1 PY 0.02815 -0.08715 0.10259 0.01955 -0.24627
  1068. 20 N1 PZ 0.04321 0.05606 0.16859 0.03249 0.04267
  1069. 21 C1 S -0.00810 -0.02917 -0.02438 -0.01904 0.03960
  1070. 22 C1 PX 0.02234 -0.02933 0.25542 -0.02529 0.06167
  1071. 23 C1 PY -0.05086 -0.14666 0.00234 0.02831 -0.09342
  1072. 24 C1 PZ 0.01878 0.02316 0.08428 -0.20182 0.11545
  1073. 25 C7 S 0.04224 0.01931 -0.00324 -0.03536 -0.06313
  1074. 26 C7 PX -0.05806 -0.03113 0.07695 -0.08273 0.06137
  1075. 27 C7 PY 0.03992 0.13821 -0.00297 -0.03081 0.12303
  1076. 28 C7 PZ 0.05375 0.01970 0.06890 -0.09510 0.09860
  1077. 29 C8 S -0.03487 -0.00082 -0.00613 -0.01256 0.01433
  1078. 30 C8 PX -0.03316 0.07135 -0.02192 0.00589 0.10310
  1079. 31 C8 PY -0.00621 0.14185 0.01567 0.01231 -0.04664
  1080. 32 C8 PZ -0.08884 -0.12881 -0.05845 0.04860 -0.08193
  1081. 33 O1 S -0.00162 0.03610 0.05628 0.03124 0.01974
  1082. 34 O1 PX 0.15958 0.00610 -0.01875 0.10579 0.01859
  1083. 35 O1 PY 0.09785 0.07358 -0.05869 -0.14006 -0.06294
  1084. 36 O1 PZ -0.00713 0.04946 0.06548 0.37715 -0.06550
  1085. 37 C4 S -0.00599 -0.00730 -0.00556 0.00479 0.03846
  1086. 38 C4 PX -0.00727 0.11857 -0.13593 0.11641 -0.05145
  1087. 39 C4 PY -0.01276 -0.16688 -0.03226 -0.00595 0.03865
  1088. 40 C4 PZ -0.18919 -0.16017 -0.14501 0.12522 0.01429
  1089. 41 C9 S 0.02320 0.05596 0.01101 -0.00449 -0.04955
  1090. 42 C9 PX -0.08757 -0.08253 -0.20260 0.18509 -0.10958
  1091. 43 C9 PY 0.20032 -0.09505 0.00296 0.00714 -0.07518
  1092. 44 C9 PZ 0.06199 0.28630 0.00983 0.00523 -0.05005
  1093. 45 O2 S -0.04912 0.13963 0.03758 -0.03409 0.05447
  1094. 46 O2 PX -0.08294 0.14956 -0.12978 0.12488 -0.07044
  1095. 47 O2 PY 0.08162 0.19826 0.08272 -0.06898 0.04677
  1096. 48 O2 PZ 0.06722 -0.25217 -0.12219 0.11601 -0.12496
  1097. 49 N2 S 0.00117 -0.08085 0.01017 -0.02076 0.06490
  1098. 50 N2 PX -0.03017 0.05649 -0.07446 0.07578 -0.03379
  1099. 51 N2 PY -0.16842 0.13213 0.00957 -0.01541 0.04092
  1100. 52 N2 PZ -0.00060 -0.04833 -0.05552 0.04907 -0.17645
  1101. 53 C10 S -0.10096 0.12692 0.02923 -0.01972 -0.04788
  1102. 54 C10 PX -0.11874 0.09483 -0.02070 0.02107 -0.13894
  1103. 55 C10 PY 0.14396 0.00021 0.00246 0.00051 0.13638
  1104. 56 C10 PZ 0.01686 -0.00984 -0.02021 0.02498 -0.03709
  1105. 57 C11 S 0.04268 0.00543 0.00135 -0.00346 0.04685
  1106. 58 C11 PX -0.02768 0.02072 -0.00386 0.00120 -0.04638
  1107. 59 C11 PY -0.22720 0.12221 0.00719 0.00015 -0.21059
  1108. 60 C11 PZ 0.15214 0.00081 -0.00421 0.01275 0.14014
  1109. 61 C12 S 0.14937 -0.08113 -0.01702 0.01687 -0.01211
  1110. 62 C12 PX -0.04702 -0.02191 -0.02012 0.01874 -0.03488
  1111. 63 C12 PY 0.15698 0.16569 0.03036 -0.01403 -0.17310
  1112. 64 C12 PZ -0.03604 0.19106 0.04167 -0.03255 -0.02132
  1113. 65 C13 S -0.11216 0.03810 0.00975 -0.01095 0.04120
  1114. 66 C13 PX -0.06802 0.11464 0.01930 -0.01185 -0.06827
  1115. 67 C13 PY 0.03952 -0.09884 -0.01938 0.01814 -0.12696
  1116. 68 C13 PZ 0.05111 -0.31359 -0.07266 0.05375 0.20937
  1117. 69 C14 S 0.14360 0.02318 -0.00164 0.00522 0.00554
  1118. 70 C14 PX -0.11564 0.04114 0.00912 -0.00468 0.08504
  1119. 71 C14 PY -0.12399 -0.03217 -0.00569 -0.00354 0.19513
  1120. 72 C14 PZ -0.00260 -0.13209 -0.02715 0.01989 0.04124
  1121. 73 C15 S 0.01239 -0.01459 0.00326 -0.00139 -0.05181
  1122. 74 C15 PX -0.07153 0.10379 0.02138 -0.00883 -0.06712
  1123. 75 C15 PY -0.10280 -0.00464 -0.00543 0.00030 0.00227
  1124. 76 C15 PZ -0.01188 0.00620 0.00757 -0.01422 -0.02041
  1125. 77 C16 S 0.02334 0.00260 -0.00156 0.00241 -0.07652
  1126. 78 C16 PX 0.12418 0.06874 0.00956 -0.00294 -0.13430
  1127. 79 C16 PY 0.19001 -0.08104 -0.01694 0.01485 -0.02911
  1128. 80 C16 PZ -0.03883 0.01550 0.00095 -0.00280 -0.00624
  1129. 81 C17 S -0.13381 0.00563 0.00217 -0.00420 0.06336
  1130. 82 C17 PX -0.18554 0.03636 0.00812 -0.00872 0.09008
  1131. 83 C17 PY -0.13327 0.04805 0.00903 -0.00947 0.00302
  1132. 84 C17 PZ -0.05447 -0.04746 -0.00801 0.00384 0.11063
  1133. 85 C18 S -0.07146 -0.04797 -0.00814 0.00534 0.07588
  1134. 86 C18 PX 0.02740 -0.04501 -0.00697 0.00721 -0.05608
  1135. 87 C18 PY -0.04878 -0.02971 -0.00586 0.00458 -0.04988
  1136. 88 C18 PZ 0.04951 -0.05971 -0.01032 0.00735 0.03261
  1137. 89 C19 S 0.09326 0.03225 0.00446 -0.00222 -0.05243
  1138. 90 C19 PX -0.02553 0.02508 0.00586 -0.00573 0.10642
  1139. 91 C19 PY -0.10744 0.02691 0.00160 -0.00274 0.01452
  1140. 92 C19 PZ 0.04947 -0.02151 -0.00123 0.00000 0.09764
  1141. 93 C20 S -0.06415 -0.02110 -0.00199 0.00041 0.05634
  1142. 94 C20 PX 0.14042 0.06650 0.01222 -0.00741 -0.07539
  1143. 95 C20 PY 0.20233 -0.00243 0.00122 0.00121 -0.04819
  1144. 96 C20 PZ -0.02634 0.03548 0.00504 -0.00454 -0.00517
  1145. 97 N3 S 0.10248 0.00174 -0.00258 0.00432 -0.08093
  1146. 98 N3 PX 0.13052 -0.03132 -0.00565 0.00677 -0.05365
  1147. 99 N3 PY 0.09760 0.01347 0.00271 -0.00116 -0.05191
  1148. 100 N3 PZ 0.03509 -0.05791 -0.01106 0.00858 0.02198
  1149. 101 H12 S 0.02332 0.07062 0.12457 0.20693 0.09778
  1150. 102 H11 S -0.08374 -0.12813 0.12604 0.00517 -0.14794
  1151. 103 H10 S 0.08624 0.10692 -0.14299 0.17526 0.05258
  1152. 104 H9 S -0.02317 -0.02697 -0.10228 -0.21660 -0.12054
  1153. 105 H6 S -0.10275 -0.08176 0.19356 0.11747 -0.08988
  1154. 106 H5 S -0.05258 -0.01684 -0.14840 -0.21382 -0.03838
  1155. 107 H3 S 0.05482 0.07154 -0.25536 0.06763 0.04732
  1156. 108 H4 S 0.00668 0.04764 0.19066 0.18634 0.07882
  1157. 109 H1 S -0.03410 -0.05374 -0.13967 0.14228 -0.10143
  1158. 110 H2 S 0.00054 -0.06262 0.18227 -0.01075 0.05307
  1159. 111 H14 S 0.05528 0.00705 -0.02960 0.06760 -0.07890
  1160. 112 H16 S 0.04732 0.07865 0.04306 -0.03144 0.00229
  1161. 113 H13 S -0.03069 0.09835 -0.00357 -0.00085 0.07601
  1162. 114 H8 S -0.01178 -0.06833 0.08558 -0.06293 0.04308
  1163. 115 H21 S 0.15637 0.09142 0.01448 -0.00439 -0.10978
  1164. 116 H7 S 0.07190 -0.13307 -0.03381 0.02749 -0.10486
  1165. 117 H17 S -0.11407 -0.02101 -0.13943 0.12703 -0.00500
  1166. 118 H15 S 0.01618 -0.02380 0.06788 -0.09272 0.02599
  1167. 119 H22 S 0.19404 -0.04624 -0.00539 0.00701 0.19364
  1168. 120 H23 S -0.05158 0.06631 0.01671 -0.00739 -0.07872
  1169. 121 H24 S -0.12584 -0.02254 -0.00200 -0.00126 0.13417
  1170. 122 H19 S -0.10071 0.22581 0.05287 -0.04018 -0.15904
  1171. 123 H20 S -0.18964 -0.05260 -0.00919 0.00454 0.09650
  1172. 124 H25 S 0.00990 0.02256 0.00065 0.00082 -0.12542
  1173. 125 H18 S -0.08523 -0.01797 -0.00217 0.00145 -0.01403
  1174. MO: 36 37 38 39 40
  1175. Eigenvalues: -0.56699 -0.56271 -0.55999 -0.55338 -0.55045
  1176. (ev): -15.42869 -15.31214 -15.23809 -15.05819 -14.97838
  1177.  
  1178. A A A A A
  1179. 1 C3 S 0.00275 -0.03642 -0.03729 0.01958 -0.00865
  1180. 2 C3 PX 0.01543 0.11094 0.10936 0.00463 -0.05169
  1181. 3 C3 PY 0.05506 0.09223 0.09364 -0.06079 0.03787
  1182. 4 C3 PZ 0.14472 -0.01775 -0.00523 -0.11003 0.11490
  1183. 5 C5 S -0.00997 -0.02484 -0.02603 0.01506 -0.00548
  1184. 6 C5 PX -0.17356 -0.02756 -0.01962 0.02112 -0.00307
  1185. 7 C5 PY -0.06585 -0.10362 -0.09720 -0.00696 0.05478
  1186. 8 C5 PZ -0.01186 0.00071 0.02141 -0.12882 0.13164
  1187. 9 C6 S -0.01937 0.04053 0.04295 -0.02433 0.01716
  1188. 10 C6 PX -0.04507 0.14893 0.16362 -0.09819 0.04761
  1189. 11 C6 PY 0.11071 -0.05522 -0.04486 -0.07661 0.09560
  1190. 12 C6 PZ -0.08632 0.13595 0.11995 0.11952 -0.17539
  1191. 13 C2 S -0.00515 0.01716 0.01502 0.00132 -0.00896
  1192. 14 C2 PX -0.03145 0.04519 0.03430 0.05029 -0.05754
  1193. 15 C2 PY -0.24306 -0.02835 -0.01899 -0.02227 0.06321
  1194. 16 C2 PZ -0.04794 0.09960 0.07761 0.15903 -0.21051
  1195. 17 N1 S 0.04226 0.07374 0.05677 0.03947 -0.05556
  1196. 18 N1 PX -0.03196 -0.14580 -0.17156 0.15871 -0.09682
  1197. 19 N1 PY 0.26701 -0.00428 0.00604 -0.07254 0.03578
  1198. 20 N1 PZ 0.05415 0.19732 0.18409 0.03729 -0.11947
  1199. 21 C1 S -0.05680 -0.00104 0.00245 0.03058 -0.03878
  1200. 22 C1 PX -0.02887 0.11842 0.11905 -0.04273 0.02002
  1201. 23 C1 PY -0.01980 -0.12960 -0.10436 -0.00667 0.02679
  1202. 24 C1 PZ -0.17602 -0.11169 -0.14116 0.09455 0.00883
  1203. 25 C7 S 0.08261 -0.00389 -0.00418 -0.03545 0.03329
  1204. 26 C7 PX -0.02707 0.10102 0.11235 -0.15998 0.16590
  1205. 27 C7 PY -0.02396 0.11053 0.08220 0.03781 -0.04744
  1206. 28 C7 PZ -0.13286 -0.12701 -0.12288 -0.02039 0.08235
  1207. 29 C8 S -0.04154 -0.01831 -0.02833 0.02632 -0.00410
  1208. 30 C8 PX -0.06308 -0.02486 -0.02038 -0.09194 0.11657
  1209. 31 C8 PY 0.17200 0.13701 0.10182 -0.02991 0.03530
  1210. 32 C8 PZ 0.06258 0.05484 0.09038 -0.11480 0.06290
  1211. 33 O1 S 0.02836 0.09992 0.09474 0.00728 -0.04777
  1212. 34 O1 PX -0.10934 -0.21038 -0.20858 0.04553 0.03952
  1213. 35 O1 PY 0.15983 0.18437 0.17063 0.00804 -0.09023
  1214. 36 O1 PZ 0.11973 0.02572 0.05029 -0.19547 0.18678
  1215. 37 C4 S -0.01648 0.01888 0.01590 0.00232 -0.00792
  1216. 38 C4 PX 0.09485 -0.07710 -0.08278 0.00494 -0.01832
  1217. 39 C4 PY -0.18895 -0.13298 -0.09312 0.03363 -0.04626
  1218. 40 C4 PZ -0.05108 0.06630 0.09866 0.03637 -0.09579
  1219. 41 C9 S 0.05139 0.02552 -0.05093 0.01619 0.04854
  1220. 42 C9 PX 0.02487 -0.01508 -0.02781 0.19795 -0.23947
  1221. 43 C9 PY 0.04026 -0.00837 0.07382 -0.08841 -0.03895
  1222. 44 C9 PZ 0.17733 -0.08037 -0.09664 0.03757 -0.00124
  1223. 45 O2 S 0.04293 -0.05418 -0.01941 -0.01192 0.03322
  1224. 46 O2 PX 0.10107 -0.05638 -0.11290 0.21451 -0.18537
  1225. 47 O2 PY 0.13928 -0.14957 0.01019 -0.12162 0.05898
  1226. 48 O2 PZ 0.00610 0.00411 0.09392 0.02425 -0.17287
  1227. 49 N2 S -0.05603 -0.06509 0.03839 -0.08660 -0.00730
  1228. 50 N2 PX 0.06697 0.00305 -0.03795 0.13228 -0.07326
  1229. 51 N2 PY 0.00089 -0.01484 -0.08781 0.08543 0.05303
  1230. 52 N2 PZ -0.05015 -0.02667 -0.01443 0.09542 -0.13107
  1231. 53 C10 S -0.00707 0.00489 -0.00075 -0.03295 0.00208
  1232. 54 C10 PX -0.03778 -0.03122 -0.01855 0.12060 -0.06613
  1233. 55 C10 PY 0.15568 -0.18060 0.11860 -0.06018 -0.06894
  1234. 56 C10 PZ -0.03207 0.16181 -0.07934 0.10293 0.08986
  1235. 57 C11 S 0.02605 -0.00487 -0.02442 0.01276 0.01561
  1236. 58 C11 PX -0.05377 -0.16223 0.13314 -0.07417 -0.12660
  1237. 59 C11 PY -0.14325 0.17881 -0.11073 0.12898 0.07483
  1238. 60 C11 PZ 0.26795 0.00206 -0.02076 0.27675 0.15949
  1239. 61 C12 S 0.04252 0.00945 0.00472 0.05111 0.01031
  1240. 62 C12 PX -0.02502 0.06055 -0.03461 0.08668 0.03364
  1241. 63 C12 PY -0.05333 0.15341 -0.16129 0.01862 0.01056
  1242. 64 C12 PZ 0.08171 -0.16249 0.03932 -0.05152 -0.10558
  1243. 65 C13 S 0.00016 -0.06026 0.03933 -0.04726 -0.02579
  1244. 66 C13 PX -0.01775 0.05458 -0.07194 0.01804 0.01206
  1245. 67 C13 PY -0.17077 0.18004 -0.04849 -0.06193 0.04310
  1246. 68 C13 PZ 0.12668 -0.01785 0.06916 0.18604 0.10408
  1247. 69 C14 S 0.05805 0.03775 -0.06179 0.06068 0.01488
  1248. 70 C14 PX 0.11359 0.12208 -0.14715 0.11950 0.12245
  1249. 71 C14 PY 0.13235 -0.16058 0.07019 0.03270 -0.02215
  1250. 72 C14 PZ -0.04988 0.20797 -0.15586 -0.03174 0.07636
  1251. 73 C15 S -0.06423 0.02344 0.02061 -0.05791 -0.00599
  1252. 74 C15 PX 0.07649 -0.11054 0.15061 0.20319 0.07618
  1253. 75 C15 PY -0.03804 -0.04692 0.03477 -0.00259 -0.02159
  1254. 76 C15 PZ -0.08665 -0.27208 0.23219 -0.19547 -0.19433
  1255. 77 C16 S -0.06877 -0.04764 0.11022 0.07036 0.07023
  1256. 78 C16 PX -0.05423 -0.04007 0.04484 -0.04635 -0.09838
  1257. 79 C16 PY -0.02966 0.05154 -0.04360 -0.08318 -0.08633
  1258. 80 C16 PZ -0.03557 -0.05881 0.05966 -0.04496 -0.02793
  1259. 81 C17 S 0.04702 -0.01937 -0.01654 -0.00459 -0.01610
  1260. 82 C17 PX 0.10373 -0.03953 -0.05778 -0.07563 -0.14098
  1261. 83 C17 PY -0.02530 -0.09341 0.11943 0.06498 0.08815
  1262. 84 C17 PZ 0.08975 0.03229 -0.12234 -0.14001 -0.16892
  1263. 85 C18 S 0.05555 0.08592 -0.11844 -0.03515 -0.02745
  1264. 86 C18 PX -0.05468 0.06207 0.00670 0.06563 0.09600
  1265. 87 C18 PY -0.07188 0.03204 0.02475 0.00477 0.05280
  1266. 88 C18 PZ 0.00099 0.02905 -0.01197 0.01330 0.03577
  1267. 89 C19 S -0.02988 -0.05776 0.06928 0.00532 -0.01245
  1268. 90 C19 PX 0.12111 0.03174 -0.15314 -0.12477 -0.17233
  1269. 91 C19 PY 0.00473 -0.10228 0.11741 0.09546 0.07578
  1270. 92 C19 PZ 0.08776 0.09342 -0.19614 -0.18196 -0.18501
  1271. 93 C20 S 0.04448 0.05089 -0.09023 -0.05642 -0.05440
  1272. 94 C20 PX -0.03129 -0.05646 0.04279 -0.07429 -0.10040
  1273. 95 C20 PY -0.03262 0.05479 -0.06423 -0.11758 -0.09857
  1274. 96 C20 PZ -0.00453 -0.07822 0.07414 -0.00133 -0.01495
  1275. 97 N3 S -0.06201 -0.02143 0.07300 0.04506 0.04419
  1276. 98 N3 PX -0.04317 0.07535 -0.03184 0.03609 0.06233
  1277. 99 N3 PY -0.05394 -0.00691 0.04041 -0.00203 0.03095
  1278. 100 N3 PZ -0.00093 0.06304 -0.05130 -0.00015 0.02414
  1279. 101 H12 S -0.08241 0.03044 0.02253 0.06408 -0.07591
  1280. 102 H11 S 0.09564 -0.13198 -0.12144 -0.08351 0.13706
  1281. 103 H10 S -0.02085 0.02495 0.03631 -0.06546 0.05605
  1282. 104 H9 S 0.13561 0.01282 0.00477 -0.00331 -0.00806
  1283. 105 H6 S 0.08259 -0.01749 -0.01096 -0.04252 0.04181
  1284. 106 H5 S 0.05336 0.05589 0.05745 -0.04500 0.03158
  1285. 107 H3 S -0.05979 -0.07659 -0.05681 -0.12352 0.17042
  1286. 108 H4 S -0.05758 0.05379 0.04385 0.05186 -0.06388
  1287. 109 H1 S 0.09442 -0.00251 0.02445 -0.03823 -0.01858
  1288. 110 H2 S -0.06505 0.05307 0.06062 -0.01722 0.00536
  1289. 111 H14 S 0.04002 -0.10558 -0.10756 0.09357 -0.09235
  1290. 112 H16 S 0.01200 -0.00218 -0.03423 0.10669 -0.07639
  1291. 113 H13 S -0.02415 0.00285 -0.00833 -0.04927 0.08193
  1292. 114 H8 S -0.03617 0.10312 0.10198 -0.00436 0.00486
  1293. 115 H21 S -0.02031 0.12172 -0.13019 0.05823 0.02761
  1294. 116 H7 S -0.05385 -0.03857 0.05414 -0.00544 -0.11342
  1295. 117 H17 S 0.03936 0.04547 0.05611 0.01592 -0.06108
  1296. 118 H15 S -0.04608 -0.06240 -0.04855 -0.10110 0.14123
  1297. 119 H22 S 0.24558 -0.04871 -0.00310 0.14993 0.09436
  1298. 120 H23 S 0.01409 -0.08090 0.13292 0.11282 0.04515
  1299. 121 H24 S 0.12852 0.02031 -0.13736 -0.13176 -0.18458
  1300. 122 H19 S -0.12859 0.03083 -0.05164 -0.16907 -0.07486
  1301. 123 H20 S 0.05825 0.04945 -0.05925 0.06456 0.07512
  1302. 124 H25 S -0.11858 -0.12108 0.24438 0.18486 0.19578
  1303. 125 H18 S -0.02899 0.06251 -0.04264 -0.02329 0.01567
  1304. MO: 41 42 43 44 45
  1305. Eigenvalues: -0.54599 -0.53167 -0.51910 -0.51432 -0.51003
  1306. (ev): -14.85709 -14.46756 -14.12541 -13.99527 -13.87869
  1307.  
  1308. A A A A A
  1309. 1 C3 S 0.00856 0.00059 0.00014 -0.05022 -0.00070
  1310. 2 C3 PX -0.00555 -0.02053 -0.11793 -0.01134 0.00142
  1311. 3 C3 PY -0.04500 -0.00239 -0.05838 0.23354 0.02645
  1312. 4 C3 PZ -0.01706 0.01356 0.04195 0.22665 0.00952
  1313. 5 C5 S 0.00253 0.00231 0.01195 0.04307 0.01177
  1314. 6 C5 PX -0.05476 -0.00270 -0.05844 0.22142 0.04280
  1315. 7 C5 PY -0.02995 0.01434 0.04209 0.06799 0.01200
  1316. 8 C5 PZ -0.05098 0.00609 0.00380 -0.12985 -0.03604
  1317. 9 C6 S -0.03094 -0.00064 -0.01785 0.08362 0.00355
  1318. 10 C6 PX -0.07285 -0.01642 -0.12247 0.06447 -0.00248
  1319. 11 C6 PY -0.01088 0.01411 0.04598 0.22220 -0.00416
  1320. 12 C6 PZ 0.01542 -0.03030 -0.14567 0.14781 0.04989
  1321. 13 C2 S 0.01572 -0.00049 0.02016 -0.07664 -0.01631
  1322. 14 C2 PX -0.00230 0.00167 0.04913 0.18392 0.04757
  1323. 15 C2 PY -0.10047 0.01088 0.02363 0.10954 0.02093
  1324. 16 C2 PZ 0.06464 -0.03026 -0.08850 -0.24982 -0.00266
  1325. 17 N1 S 0.01581 0.00125 0.04178 0.00634 0.00926
  1326. 18 N1 PX 0.06993 0.01894 0.15246 -0.08813 0.01865
  1327. 19 N1 PY 0.07014 -0.01048 -0.07195 -0.08830 -0.03556
  1328. 20 N1 PZ 0.03588 -0.02651 -0.10430 -0.02389 -0.02227
  1329. 21 C1 S 0.00009 -0.00887 -0.02820 -0.02252 -0.00376
  1330. 22 C1 PX -0.06940 -0.00654 -0.11007 0.15435 -0.02514
  1331. 23 C1 PY -0.04326 -0.02144 -0.24515 0.02056 0.06210
  1332. 24 C1 PZ -0.02956 0.04644 0.26188 0.09655 0.00563
  1333. 25 C7 S 0.01547 0.00265 0.01305 0.03161 -0.00320
  1334. 26 C7 PX -0.13262 0.01661 0.04718 0.09959 -0.00634
  1335. 27 C7 PY 0.04877 0.02451 0.26818 -0.05033 -0.06441
  1336. 28 C7 PZ -0.01646 0.00651 -0.10186 -0.02073 -0.04738
  1337. 29 C8 S -0.02156 0.00180 0.00433 0.00719 0.01135
  1338. 30 C8 PX -0.01469 0.00818 0.01988 -0.21164 -0.01839
  1339. 31 C8 PY 0.02753 0.05422 0.36839 0.01930 0.02340
  1340. 32 C8 PZ -0.07289 -0.02407 -0.09870 -0.00646 0.05072
  1341. 33 O1 S 0.00908 -0.01348 -0.05713 -0.01867 -0.00312
  1342. 34 O1 PX 0.00924 0.02772 0.16433 -0.04315 0.00512
  1343. 35 O1 PY 0.05310 -0.02313 -0.07399 -0.09241 -0.02140
  1344. 36 O1 PZ -0.04702 0.01300 0.03618 0.05166 -0.04277
  1345. 37 C4 S 0.02785 0.00618 -0.01809 -0.00705 -0.01964
  1346. 38 C4 PX 0.11480 -0.02168 -0.10334 -0.16680 0.02210
  1347. 39 C4 PY -0.05672 -0.06416 -0.33794 -0.02640 -0.01263
  1348. 40 C4 PZ -0.01545 -0.00013 0.20725 -0.11627 0.02728
  1349. 41 C9 S 0.00723 0.02504 -0.05872 0.02687 0.00238
  1350. 42 C9 PX 0.06215 -0.02252 0.06112 0.19648 -0.00832
  1351. 43 C9 PY -0.05286 -0.09732 0.04493 0.00998 -0.00844
  1352. 44 C9 PZ 0.16338 0.04205 -0.11892 0.14189 0.00354
  1353. 45 O2 S 0.08524 0.05310 -0.05076 0.01053 0.01410
  1354. 46 O2 PX 0.17176 0.02435 -0.03857 0.29120 -0.01579
  1355. 47 O2 PY 0.19746 0.07966 -0.12471 0.05511 0.04925
  1356. 48 O2 PZ -0.04055 -0.07243 0.11289 0.12186 0.01937
  1357. 49 N2 S 0.09133 0.01829 -0.04192 -0.02579 -0.00844
  1358. 50 N2 PX 0.14070 0.10809 -0.00935 0.17842 -0.04628
  1359. 51 N2 PY 0.02347 0.08116 -0.09329 0.00524 0.03264
  1360. 52 N2 PZ -0.28634 -0.15791 0.01856 0.03781 0.02734
  1361. 53 C10 S 0.01867 0.04571 0.00156 0.00153 0.02069
  1362. 54 C10 PX -0.19316 -0.00013 -0.02424 0.05226 0.00407
  1363. 55 C10 PY 0.09983 -0.08317 0.03133 0.06937 0.03018
  1364. 56 C10 PZ 0.12246 0.21581 -0.03245 0.05289 -0.11700
  1365. 57 C11 S 0.01080 -0.05170 -0.00922 -0.00124 -0.00632
  1366. 58 C11 PX 0.02268 0.02703 0.00696 0.04928 -0.05432
  1367. 59 C11 PY -0.13865 0.19478 -0.04657 -0.02699 -0.03891
  1368. 60 C11 PZ -0.20778 0.04100 -0.02169 -0.01036 0.11443
  1369. 61 C12 S -0.09460 -0.01327 0.00368 -0.00563 0.01075
  1370. 62 C12 PX -0.00414 0.08070 -0.02371 0.02990 -0.03594
  1371. 63 C12 PY -0.13143 -0.18953 -0.00006 0.00587 -0.11496
  1372. 64 C12 PZ -0.18931 -0.29086 0.03528 0.00222 0.08380
  1373. 65 C13 S 0.06557 -0.00621 0.00504 0.00848 -0.00732
  1374. 66 C13 PX -0.05294 -0.11859 -0.00062 0.01085 -0.00942
  1375. 67 C13 PY 0.18086 0.20706 -0.01168 -0.00045 -0.00189
  1376. 68 C13 PZ 0.04343 0.24786 -0.03075 0.00558 0.00829
  1377. 69 C14 S -0.08599 -0.03599 -0.00839 0.00378 -0.04231
  1378. 70 C14 PX -0.05301 -0.20517 0.00029 -0.01272 0.08803
  1379. 71 C14 PY -0.00784 -0.13692 0.01166 0.01848 -0.01866
  1380. 72 C14 PZ 0.22028 -0.11113 0.01099 0.03105 0.04474
  1381. 73 C15 S 0.07456 0.03092 0.00931 0.00031 -0.01442
  1382. 74 C15 PX -0.28526 0.29849 -0.03007 -0.05905 0.04663
  1383. 75 C15 PY 0.02227 -0.02089 -0.00218 0.01277 -0.03553
  1384. 76 C15 PZ 0.07646 0.06462 0.01917 0.01837 -0.08706
  1385. 77 C16 S 0.03183 0.02388 -0.00448 0.00117 -0.08999
  1386. 78 C16 PX -0.13800 0.23306 -0.02076 -0.03592 0.04891
  1387. 79 C16 PY 0.00801 0.14675 -0.00428 0.02631 -0.16542
  1388. 80 C16 PZ 0.08075 -0.00420 0.01853 0.03621 0.13499
  1389. 81 C17 S -0.01789 -0.03380 0.00359 -0.00147 0.07262
  1390. 82 C17 PX -0.15594 0.13696 -0.01597 -0.03353 0.00909
  1391. 83 C17 PY 0.09296 -0.12728 0.02012 0.02182 0.14999
  1392. 84 C17 PZ -0.05229 0.11518 0.00311 0.03469 -0.09809
  1393. 85 C18 S -0.00489 -0.01301 -0.00042 0.00201 0.02598
  1394. 86 C18 PX 0.03618 -0.00566 -0.00549 -0.02833 0.12476
  1395. 87 C18 PY 0.10305 -0.00839 0.01937 0.01071 0.44757
  1396. 88 C18 PZ 0.07533 -0.05654 0.00759 0.03724 -0.20057
  1397. 89 C19 S -0.02126 0.05231 -0.00421 -0.00073 -0.08197
  1398. 90 C19 PX -0.14286 0.07381 -0.01478 -0.01910 -0.14091
  1399. 91 C19 PY 0.03038 -0.08970 0.00280 0.02778 -0.26150
  1400. 92 C19 PZ -0.04892 0.06879 0.00892 0.02939 0.05961
  1401. 93 C20 S -0.02077 0.01117 0.00190 -0.00146 0.09005
  1402. 94 C20 PX -0.08203 0.17751 -0.00927 -0.03667 0.18826
  1403. 95 C20 PY 0.00085 0.10596 0.00995 0.01280 0.23945
  1404. 96 C20 PZ 0.01193 0.01813 0.00970 0.03006 -0.01882
  1405. 97 N3 S 0.01765 0.03343 -0.00622 0.00231 -0.13655
  1406. 98 N3 PX 0.02089 -0.04239 -0.00772 -0.02459 0.00540
  1407. 99 N3 PY 0.07276 -0.04221 0.01765 0.02060 0.21118
  1408. 100 N3 PZ 0.06636 -0.06642 0.01022 0.04455 -0.14157
  1409. 101 H12 S 0.01290 -0.01109 -0.04361 -0.16486 0.00304
  1410. 102 H11 S -0.00424 0.02861 0.13887 -0.01374 -0.03313
  1411. 103 H10 S -0.02987 -0.00179 -0.02412 -0.04564 -0.01351
  1412. 104 H9 S 0.04896 0.00269 0.05372 -0.15764 -0.02871
  1413. 105 H6 S 0.00412 0.00299 0.00530 0.05604 -0.00094
  1414. 106 H5 S -0.03283 -0.00133 -0.04908 0.18188 0.02223
  1415. 107 H3 S -0.07501 0.02296 0.06161 0.13611 -0.00799
  1416. 108 H4 S -0.00103 -0.00199 0.03220 0.10431 0.03245
  1417. 109 H1 S 0.03155 -0.03733 -0.21623 -0.12264 0.01698
  1418. 110 H2 S -0.06630 -0.01291 -0.15415 0.12406 -0.00309
  1419. 111 H14 S 0.08966 -0.01664 -0.10743 -0.06920 0.01383
  1420. 112 H16 S 0.04946 0.02568 0.13832 0.09314 -0.01155
  1421. 113 H13 S -0.00297 0.02487 0.12262 -0.14186 -0.00652
  1422. 114 H8 S -0.06327 0.03112 0.19026 0.11544 -0.01948
  1423. 115 H21 S -0.13060 -0.12488 -0.00930 -0.00379 -0.08879
  1424. 116 H7 S -0.22926 -0.17762 0.06074 -0.01559 0.02266
  1425. 117 H17 S 0.05665 0.00359 0.16719 -0.15136 0.02156
  1426. 118 H15 S -0.06620 0.00621 -0.10214 0.05149 -0.01751
  1427. 119 H22 S -0.09888 -0.08975 -0.00020 -0.00521 0.10194
  1428. 120 H23 S -0.16856 0.24803 -0.01785 -0.04400 0.02132
  1429. 121 H24 S -0.12874 0.13553 -0.00845 -0.00391 -0.05121
  1430. 122 H19 S 0.04182 -0.16040 0.02361 0.00277 0.00542
  1431. 123 H20 S 0.03471 -0.15473 0.00064 0.01104 -0.17671
  1432. 124 H25 S 0.09246 -0.06881 0.00083 -0.00001 -0.07892
  1433. 125 H18 S 0.04940 -0.00705 0.01235 -0.00912 0.43138
  1434. MO: 46 47 48 49 50
  1435. Eigenvalues: -0.50618 -0.50325 -0.49497 -0.48190 -0.47766
  1436. (ev): -13.77390 -13.69423 -13.46876 -13.11329 -12.99792
  1437.  
  1438. A A A A A
  1439. 1 C3 S 0.01549 0.03128 0.05727 0.00956 -0.00353
  1440. 2 C3 PX 0.01244 0.02014 0.01347 0.06908 0.00328
  1441. 3 C3 PY -0.06474 -0.10369 -0.00139 0.12032 -0.00655
  1442. 4 C3 PZ -0.07510 -0.14664 -0.18472 0.06350 0.01089
  1443. 5 C5 S -0.03161 -0.06330 -0.01646 -0.00011 0.00023
  1444. 6 C5 PX -0.09319 -0.16836 -0.01339 0.09837 -0.00074
  1445. 7 C5 PY -0.01597 -0.01144 0.07511 0.05980 -0.00908
  1446. 8 C5 PZ 0.10645 0.22303 0.11964 -0.04397 -0.00904
  1447. 9 C6 S -0.00976 -0.00700 -0.01373 -0.00420 0.00015
  1448. 10 C6 PX 0.01902 0.04772 0.01354 -0.00201 0.00050
  1449. 11 C6 PY -0.05126 -0.09536 -0.24867 -0.07086 0.01762
  1450. 12 C6 PZ -0.11417 -0.24065 -0.07373 0.12759 0.00780
  1451. 13 C2 S 0.02841 0.04568 -0.03477 -0.02685 0.00386
  1452. 14 C2 PX -0.13508 -0.27228 -0.08786 -0.12581 -0.00060
  1453. 15 C2 PY -0.02299 -0.01558 0.07785 -0.07618 -0.00499
  1454. 16 C2 PZ 0.04662 0.06698 0.10922 -0.11864 -0.00408
  1455. 17 N1 S -0.01662 -0.02455 0.04971 -0.04021 -0.00753
  1456. 18 N1 PX -0.03046 -0.05952 0.10468 -0.01457 -0.01145
  1457. 19 N1 PY 0.05266 0.07534 -0.10732 0.14316 0.00993
  1458. 20 N1 PZ 0.03748 0.06830 -0.09509 0.03430 0.00798
  1459. 21 C1 S 0.00644 0.00788 -0.04812 -0.05792 0.00461
  1460. 22 C1 PX 0.08610 0.23752 0.08161 0.09842 -0.00655
  1461. 23 C1 PY -0.04076 -0.07370 0.35153 0.22160 -0.02040
  1462. 24 C1 PZ -0.00862 0.03873 0.08854 -0.09337 -0.01163
  1463. 25 C7 S -0.01019 -0.02431 -0.02460 -0.07028 -0.00603
  1464. 26 C7 PX 0.03392 0.10335 0.13917 -0.18877 -0.01651
  1465. 27 C7 PY 0.04659 0.08309 -0.36280 -0.16224 0.02584
  1466. 28 C7 PZ 0.08419 0.14011 -0.22835 0.34686 0.04241
  1467. 29 C8 S -0.00760 -0.01209 0.03890 -0.06590 -0.00411
  1468. 30 C8 PX 0.01289 -0.05549 -0.12436 0.15476 0.02102
  1469. 31 C8 PY -0.05570 -0.07412 0.27211 0.19338 -0.02524
  1470. 32 C8 PZ -0.06605 -0.13260 0.25193 -0.38025 -0.03908
  1471. 33 O1 S 0.00624 0.00392 -0.02941 0.00237 0.00431
  1472. 34 O1 PX -0.01422 -0.02443 0.04388 -0.11638 -0.00721
  1473. 35 O1 PY 0.03034 0.03262 -0.11248 -0.06480 0.01295
  1474. 36 O1 PZ 0.05999 0.12906 -0.13594 -0.02668 0.01093
  1475. 37 C4 S 0.01575 0.02011 -0.08398 -0.05964 -0.00234
  1476. 38 C4 PX -0.07009 -0.21584 -0.04594 -0.01445 -0.01540
  1477. 39 C4 PY 0.04367 0.05568 -0.24250 -0.24135 0.02491
  1478. 40 C4 PZ -0.05266 -0.07623 -0.01185 0.13150 0.03057
  1479. 41 C9 S 0.00060 -0.02410 0.05987 -0.04945 -0.01643
  1480. 42 C9 PX 0.03618 0.17923 -0.00444 0.02192 0.00620
  1481. 43 C9 PY -0.00784 -0.02380 0.05085 -0.01011 -0.02578
  1482. 44 C9 PZ -0.00149 0.04647 0.09572 -0.08687 -0.02206
  1483. 45 O2 S -0.01511 0.00490 0.01168 -0.02405 0.01109
  1484. 46 O2 PX 0.05456 0.24979 0.01268 -0.03827 -0.01339
  1485. 47 O2 PY -0.08689 -0.01481 0.17282 -0.08972 0.03192
  1486. 48 O2 PZ -0.01865 0.09418 0.10902 0.01698 0.01348
  1487. 49 N2 S -0.03500 -0.00060 -0.02587 -0.01889 0.00291
  1488. 50 N2 PX 0.05412 0.13338 0.01743 -0.01317 -0.00034
  1489. 51 N2 PY -0.00289 0.01190 0.00184 -0.03635 0.03686
  1490. 52 N2 PZ 0.05334 0.04347 -0.01348 -0.00905 0.02244
  1491. 53 C10 S -0.01414 -0.00983 0.04124 -0.00418 0.02555
  1492. 54 C10 PX 0.06107 0.05159 -0.00927 -0.02244 0.04768
  1493. 55 C10 PY -0.02252 0.06158 0.04091 -0.00708 0.01678
  1494. 56 C10 PZ 0.06931 0.01461 -0.04049 0.00361 -0.04794
  1495. 57 C11 S -0.01894 0.01229 -0.01439 -0.00162 -0.01036
  1496. 58 C11 PX 0.01472 0.05440 -0.02864 -0.00307 0.03060
  1497. 59 C11 PY 0.08094 -0.05033 -0.02410 -0.00450 0.01577
  1498. 60 C11 PZ 0.05449 -0.02768 0.04121 -0.01667 0.06300
  1499. 61 C12 S -0.00391 -0.00480 0.01239 -0.00252 0.00628
  1500. 62 C12 PX 0.00748 0.03428 -0.00537 -0.01196 -0.02026
  1501. 63 C12 PY 0.09608 -0.04646 -0.04440 0.00821 -0.10455
  1502. 64 C12 PZ 0.00174 0.00504 0.03627 -0.00901 0.01440
  1503. 65 C13 S -0.01482 0.01164 0.00244 0.00085 0.00178
  1504. 66 C13 PX -0.01641 0.01306 0.02418 -0.01117 -0.04554
  1505. 67 C13 PY -0.07589 0.00172 0.07626 -0.01144 0.07093
  1506. 68 C13 PZ -0.00224 0.03698 -0.05054 0.00321 -0.01487
  1507. 69 C14 S 0.00292 0.00059 -0.00505 -0.00343 0.05366
  1508. 70 C14 PX -0.05943 0.03359 -0.00648 -0.00027 -0.14762
  1509. 71 C14 PY 0.10378 -0.00262 -0.08743 0.01731 -0.14407
  1510. 72 C14 PZ 0.00434 0.01339 0.02831 -0.00293 -0.07563
  1511. 73 C15 S -0.01696 -0.00418 0.01344 0.00361 -0.01113
  1512. 74 C15 PX 0.11026 -0.09626 0.00660 -0.00236 0.11409
  1513. 75 C15 PY 0.04421 0.00949 -0.05267 0.00657 -0.04573
  1514. 76 C15 PZ -0.00786 0.02551 -0.04263 0.01124 0.04247
  1515. 77 C16 S 0.00083 -0.02252 0.01981 -0.00196 0.00487
  1516. 78 C16 PX -0.14767 0.06417 -0.00844 -0.00588 0.20518
  1517. 79 C16 PY 0.15679 -0.10545 0.05005 -0.00326 -0.06283
  1518. 80 C16 PZ 0.25443 -0.07250 -0.00104 -0.00488 0.20254
  1519. 81 C17 S 0.01714 0.01522 -0.02879 0.00331 -0.00686
  1520. 82 C17 PX -0.13743 0.06342 -0.04387 0.01137 -0.27740
  1521. 83 C17 PY 0.17718 -0.04026 -0.01597 0.00008 0.04821
  1522. 84 C17 PZ 0.27952 -0.14276 0.03557 0.00005 -0.18566
  1523. 85 C18 S -0.01523 0.01332 0.00125 -0.00183 0.02637
  1524. 86 C18 PX -0.15374 0.08448 -0.03190 0.00862 -0.28900
  1525. 87 C18 PY 0.19342 0.00889 -0.05120 0.00085 0.00506
  1526. 88 C18 PZ 0.19585 -0.12937 0.05523 -0.00027 -0.18586
  1527. 89 C19 S 0.00909 -0.02303 0.01044 0.00114 -0.06289
  1528. 90 C19 PX -0.19819 0.06396 0.00161 -0.00358 0.23830
  1529. 91 C19 PY 0.11495 -0.09971 0.04916 -0.00527 0.08773
  1530. 92 C19 PZ 0.23026 -0.08958 0.02677 -0.00945 0.19669
  1531. 93 C20 S 0.00645 0.01745 -0.01362 -0.00066 0.05574
  1532. 94 C20 PX -0.12234 0.08909 -0.06111 0.01337 -0.30707
  1533. 95 C20 PY 0.20929 -0.05087 -0.00591 -0.00217 -0.03429
  1534. 96 C20 PZ 0.27578 -0.12829 0.02609 -0.00127 -0.12050
  1535. 97 N3 S -0.01257 -0.02870 0.03211 -0.00216 -0.04008
  1536. 98 N3 PX -0.25548 0.11476 -0.01276 -0.00275 0.22269
  1537. 99 N3 PY 0.20011 -0.04469 -0.00871 -0.00338 0.09690
  1538. 100 N3 PZ 0.24025 -0.13785 0.07128 -0.01331 0.20099
  1539. 101 H12 S 0.03966 0.07417 0.18899 0.09331 -0.01310
  1540. 102 H11 S 0.05111 0.11470 -0.04514 -0.11368 0.00082
  1541. 103 H10 S 0.04142 0.08490 0.03854 -0.03177 -0.00231
  1542. 104 H9 S 0.05740 0.09872 -0.00831 -0.08730 0.00176
  1543. 105 H6 S -0.02089 -0.04905 -0.09548 0.03625 0.00932
  1544. 106 H5 S -0.05005 -0.07815 0.01955 0.11826 -0.00711
  1545. 107 H3 S 0.00294 0.03091 -0.04197 0.06835 0.00328
  1546. 108 H4 S -0.09181 -0.18911 -0.06732 -0.13654 0.00039
  1547. 109 H1 S -0.02664 -0.11418 -0.02329 0.08554 0.00886
  1548. 110 H2 S 0.05459 0.16153 0.13373 0.11652 -0.00820
  1549. 111 H14 S -0.02498 -0.07763 -0.01926 0.22469 0.00670
  1550. 112 H16 S 0.01632 0.07773 -0.01995 0.21737 0.01022
  1551. 113 H13 S -0.00111 -0.04449 -0.01665 0.20450 0.01289
  1552. 114 H8 S 0.04513 0.15626 0.05957 0.08899 0.00951
  1553. 115 H21 S 0.08248 -0.03631 -0.05724 0.00809 -0.08473
  1554. 116 H7 S 0.01979 0.00657 -0.01973 0.01704 0.00840
  1555. 117 H17 S -0.06793 -0.15151 -0.01476 0.13781 0.00845
  1556. 118 H15 S 0.04993 0.09732 -0.00761 0.17742 0.01246
  1557. 119 H22 S -0.00305 -0.00081 0.03377 -0.01011 0.02563
  1558. 120 H23 S 0.08309 -0.07845 0.00796 0.00094 0.08635
  1559. 121 H24 S 0.04100 -0.02750 -0.00950 0.00757 -0.27388
  1560. 122 H19 S -0.02950 -0.01406 0.06272 -0.00732 0.02137
  1561. 123 H20 S -0.06670 0.00054 0.02960 -0.00806 0.28470
  1562. 124 H25 S 0.00667 -0.02213 0.00303 0.00697 -0.26815
  1563. 125 H18 S 0.03892 0.07211 -0.06130 0.00147 0.04722
  1564. MO: 51 52 53 54 55
  1565. Eigenvalues: -0.47433 -0.46666 -0.45760 -0.45422 -0.44958
  1566. (ev): -12.90724 -12.69856 -12.45187 -12.35998 -12.23358
  1567.  
  1568. A A A A A
  1569. 1 C3 S -0.00935 0.01344 0.02156 0.00606 -0.01079
  1570. 2 C3 PX 0.00720 0.01699 0.04924 0.00285 0.06828
  1571. 3 C3 PY -0.02025 0.13409 -0.15757 -0.08995 0.29569
  1572. 4 C3 PZ 0.02272 0.04779 0.20885 0.05504 -0.10783
  1573. 5 C5 S -0.00262 -0.02353 -0.01984 -0.00416 0.01144
  1574. 6 C5 PX -0.00859 0.04323 -0.09988 -0.06596 0.30422
  1575. 7 C5 PY -0.02399 0.12271 0.05130 -0.00493 0.02983
  1576. 8 C5 PZ -0.01215 0.02117 -0.23244 -0.07205 0.14750
  1577. 9 C6 S 0.00388 0.01361 -0.01439 -0.00336 -0.00587
  1578. 10 C6 PX 0.00489 -0.06154 -0.06032 0.01958 -0.20897
  1579. 11 C6 PY 0.05421 -0.13600 -0.25766 -0.04229 -0.06014
  1580. 12 C6 PZ 0.00354 0.00322 0.24200 0.05955 -0.04485
  1581. 13 C2 S 0.01167 -0.00515 0.02308 0.00362 0.01057
  1582. 14 C2 PX -0.01370 -0.21556 -0.18811 -0.01720 -0.04866
  1583. 15 C2 PY -0.00571 -0.06334 -0.00306 0.03436 -0.19836
  1584. 16 C2 PZ -0.01140 -0.19537 -0.24594 -0.03945 0.03008
  1585. 17 N1 S -0.01808 0.03118 0.00371 -0.00172 -0.00016
  1586. 18 N1 PX -0.03365 0.09105 0.06251 -0.02114 0.21405
  1587. 19 N1 PY 0.01992 0.09068 0.02668 -0.03081 0.19596
  1588. 20 N1 PZ 0.02981 0.10203 -0.02095 -0.02230 0.00457
  1589. 21 C1 S 0.01817 0.01556 0.02319 -0.00062 0.01973
  1590. 22 C1 PX 0.01657 0.28706 -0.10760 -0.03681 -0.14037
  1591. 23 C1 PY -0.07773 -0.14135 -0.06135 0.02415 -0.10912
  1592. 24 C1 PZ -0.00923 0.14598 -0.01498 -0.01397 -0.01870
  1593. 25 C7 S -0.01513 0.01538 0.00077 0.00092 0.02344
  1594. 26 C7 PX -0.04183 -0.13887 0.05563 0.04749 -0.02318
  1595. 27 C7 PY 0.08915 0.13371 0.07311 -0.02571 0.12569
  1596. 28 C7 PZ 0.09454 -0.20908 -0.07719 0.00331 -0.05619
  1597. 29 C8 S -0.00421 0.02040 0.01405 0.00824 0.00432
  1598. 30 C8 PX 0.01198 -0.21241 0.16649 0.02863 0.23228
  1599. 31 C8 PY -0.09709 -0.08108 -0.02140 0.00929 -0.03771
  1600. 32 C8 PZ -0.10177 0.02010 0.15480 0.03166 0.12346
  1601. 33 O1 S 0.01078 -0.02890 0.00752 0.00410 0.00696
  1602. 34 O1 PX -0.01860 -0.06643 -0.04691 0.01088 -0.12184
  1603. 35 O1 PY 0.03502 -0.14400 -0.03710 0.01938 -0.10515
  1604. 36 O1 PZ 0.04476 0.07096 -0.01518 -0.01092 -0.02393
  1605. 37 C4 S -0.00673 0.03404 0.01282 0.00758 0.02405
  1606. 38 C4 PX -0.04126 0.25843 -0.15578 -0.07247 -0.16584
  1607. 39 C4 PY 0.10211 0.09971 0.03797 -0.01608 0.04600
  1608. 40 C4 PZ 0.09074 0.07053 -0.06661 -0.09203 -0.08716
  1609. 41 C9 S -0.04657 0.00914 -0.00219 0.02948 -0.00240
  1610. 42 C9 PX 0.06545 -0.05092 -0.00334 0.11339 0.03289
  1611. 43 C9 PY -0.08174 -0.00181 0.00278 -0.00099 -0.00438
  1612. 44 C9 PZ -0.04247 -0.00731 0.00328 0.07408 0.01255
  1613. 45 O2 S 0.03684 0.00335 0.00550 -0.00792 0.00237
  1614. 46 O2 PX 0.06174 -0.08575 -0.00634 0.37782 0.12037
  1615. 47 O2 PY 0.10405 -0.02696 0.05077 -0.14302 -0.02619
  1616. 48 O2 PZ 0.08769 -0.07455 0.02065 0.07299 0.03040
  1617. 49 N2 S 0.01542 0.01824 -0.00604 0.01879 0.00262
  1618. 50 N2 PX -0.11030 -0.10800 0.11710 -0.34157 -0.01974
  1619. 51 N2 PY 0.12069 -0.00207 0.01883 -0.05390 -0.00208
  1620. 52 N2 PZ 0.05792 -0.03448 0.04270 -0.11440 0.00042
  1621. 53 C10 S 0.09438 -0.00272 0.00367 -0.00723 0.00220
  1622. 54 C10 PX 0.01819 -0.08366 0.12762 -0.40303 -0.02048
  1623. 55 C10 PY 0.02003 -0.06053 0.07876 -0.24208 -0.01180
  1624. 56 C10 PZ -0.30305 -0.04199 0.04977 -0.16832 -0.02029
  1625. 57 C11 S -0.03938 0.00170 -0.00139 0.00266 -0.00157
  1626. 58 C11 PX -0.15635 -0.06024 0.08709 -0.28410 -0.01924
  1627. 59 C11 PY -0.05160 0.00537 0.00119 -0.01374 -0.00421
  1628. 60 C11 PZ 0.15905 -0.01568 0.03228 -0.09865 -0.00118
  1629. 61 C12 S 0.00271 -0.00229 0.00239 -0.00754 -0.00276
  1630. 62 C12 PX -0.00659 -0.06208 0.09880 -0.31825 -0.01626
  1631. 63 C12 PY -0.31682 0.00579 -0.01749 0.04017 -0.01477
  1632. 64 C12 PZ 0.17283 -0.01722 0.03027 -0.08883 0.00124
  1633. 65 C13 S 0.01908 -0.00392 0.00511 -0.01445 0.00110
  1634. 66 C13 PX 0.10702 -0.04153 0.06995 -0.22419 -0.00922
  1635. 67 C13 PY 0.26572 -0.00959 0.01937 -0.05139 0.00622
  1636. 68 C13 PZ -0.13433 -0.01564 0.02345 -0.08067 -0.00647
  1637. 69 C14 S -0.06834 -0.00594 0.00984 -0.03467 -0.00465
  1638. 70 C14 PX 0.05203 -0.00699 0.00836 -0.02442 -0.00153
  1639. 71 C14 PY -0.29949 0.00724 -0.02135 0.05821 -0.00660
  1640. 72 C14 PZ 0.10191 -0.01783 0.02091 -0.05889 -0.00052
  1641. 73 C15 S 0.02108 0.00617 -0.01231 0.04108 0.00275
  1642. 74 C15 PX 0.05532 0.04136 -0.04822 0.14859 0.00970
  1643. 75 C15 PY -0.18341 -0.00798 0.00941 -0.03895 -0.00799
  1644. 76 C15 PZ -0.20026 -0.00066 -0.00391 0.00589 -0.00377
  1645. 77 C16 S 0.04744 -0.00159 0.00444 -0.01371 0.00059
  1646. 78 C16 PX -0.01780 0.00204 0.00594 -0.02246 0.00042
  1647. 79 C16 PY 0.10559 -0.00573 0.00826 -0.02294 0.00043
  1648. 80 C16 PZ -0.08453 0.00447 -0.00297 0.00640 -0.00067
  1649. 81 C17 S -0.07542 0.00264 -0.00524 0.01420 -0.00125
  1650. 82 C17 PX -0.00098 -0.00441 -0.00001 0.00043 -0.00116
  1651. 83 C17 PY -0.06206 0.00400 -0.00523 0.01439 -0.00053
  1652. 84 C17 PZ 0.10615 -0.00603 0.00687 -0.01881 -0.00018
  1653. 85 C18 S 0.00239 -0.00306 0.00497 -0.01537 -0.00050
  1654. 86 C18 PX 0.05855 -0.00947 0.00704 -0.01868 -0.00053
  1655. 87 C18 PY -0.07595 -0.00349 0.00519 -0.01836 -0.00225
  1656. 88 C18 PZ 0.13415 -0.00509 0.00366 -0.00651 0.00089
  1657. 89 C19 S 0.03575 -0.00049 0.00005 0.00066 0.00044
  1658. 90 C19 PX -0.07740 0.00705 -0.00662 0.01820 0.00058
  1659. 91 C19 PY 0.03212 0.00419 -0.00282 0.00838 0.00080
  1660. 92 C19 PZ 0.00160 0.00254 0.00336 -0.01255 0.00013
  1661. 93 C20 S -0.03912 0.00096 -0.00056 0.00059 -0.00050
  1662. 94 C20 PX -0.01130 -0.00578 -0.00066 0.00414 -0.00106
  1663. 95 C20 PY 0.03451 -0.00354 0.00747 -0.02364 -0.00040
  1664. 96 C20 PZ 0.08159 -0.00230 0.00439 -0.01310 -0.00001
  1665. 97 N3 S 0.08874 -0.00363 0.00632 -0.01775 0.00110
  1666. 98 N3 PX -0.08384 0.00436 -0.00445 0.01250 0.00027
  1667. 99 N3 PY -0.04498 0.00308 -0.00181 0.00383 -0.00067
  1668. 100 N3 PZ 0.08204 0.00110 0.00718 -0.02287 0.00132
  1669. 101 H12 S -0.04111 0.14301 0.21456 0.02733 0.08078
  1670. 102 H11 S 0.01705 -0.02575 -0.25525 -0.06805 0.08834
  1671. 103 H10 S -0.00139 -0.04410 -0.22760 -0.06896 0.17969
  1672. 104 H9 S 0.00828 -0.05840 0.09310 0.06400 -0.29309
  1673. 105 H6 S 0.02062 0.00096 0.23716 0.07623 -0.16306
  1674. 106 H5 S -0.02182 0.13523 -0.12086 -0.07783 0.26964
  1675. 107 H3 S 0.01580 0.15652 0.23602 0.05169 -0.09996
  1676. 108 H4 S -0.00681 -0.21536 -0.19512 -0.01578 -0.07007
  1677. 109 H1 S -0.00817 -0.25003 0.03141 0.02874 0.03504
  1678. 110 H2 S 0.00155 0.19517 -0.10636 -0.02482 -0.15055
  1679. 111 H14 S 0.00768 0.07264 -0.04812 -0.02720 0.00398
  1680. 112 H16 S 0.03837 0.06038 -0.18873 -0.03914 -0.21453
  1681. 113 H13 S -0.00446 -0.19077 0.11744 0.02837 0.16667
  1682. 114 H8 S 0.01680 -0.22634 0.11988 0.06494 0.13763
  1683. 115 H21 S -0.27696 0.01384 -0.02499 0.06652 -0.00847
  1684. 116 H7 S 0.04023 -0.00531 0.00429 -0.01574 0.00278
  1685. 117 H17 S 0.01812 0.15951 -0.13918 -0.10177 -0.16117
  1686. 118 H15 S 0.01568 -0.23660 -0.05922 0.02737 -0.08695
  1687. 119 H22 S 0.14544 -0.00459 0.01105 -0.02841 0.00292
  1688. 120 H23 S 0.03780 0.03740 -0.04716 0.14679 0.00916
  1689. 121 H24 S 0.04982 -0.00535 0.00190 -0.00386 -0.00077
  1690. 122 H19 S 0.21300 -0.00192 0.00550 -0.00881 0.00584
  1691. 123 H20 S -0.05172 0.00702 -0.00490 0.01315 0.00063
  1692. 124 H25 S 0.07400 -0.00470 0.00085 0.00049 0.00010
  1693. 125 H18 S -0.09717 -0.00132 0.00221 -0.00934 -0.00173
  1694. MO: 56 57 58 59 60
  1695. Eigenvalues: -0.44168 -0.42652 -0.40663 -0.39881 -0.39568
  1696. (ev): -12.01861 -11.60632 -11.06503 -10.85215 -10.76694
  1697.  
  1698. A A A A A
  1699. 1 C3 S -0.00660 0.00595 0.00133 -0.01256 0.00119
  1700. 2 C3 PX 0.28741 -0.07246 0.01130 0.03710 -0.00015
  1701. 3 C3 PY -0.18546 0.12462 -0.01801 -0.06564 0.00070
  1702. 4 C3 PZ -0.03091 0.01331 0.01150 0.21689 -0.01088
  1703. 5 C5 S -0.01608 -0.00297 -0.00018 -0.01357 0.00069
  1704. 6 C5 PX 0.25533 -0.01971 0.00547 0.03600 -0.00122
  1705. 7 C5 PY -0.24665 0.11940 -0.01413 -0.06345 0.00157
  1706. 8 C5 PZ -0.02954 0.01537 0.01305 0.21449 -0.01016
  1707. 9 C6 S 0.03070 -0.00646 -0.00271 -0.05303 0.00289
  1708. 10 C6 PX -0.20376 -0.04054 0.01189 0.12001 -0.00508
  1709. 11 C6 PY 0.11750 -0.25091 0.00313 -0.07101 0.00287
  1710. 12 C6 PZ 0.11062 0.01075 -0.01042 -0.17999 0.00878
  1711. 13 C2 S 0.03406 0.01147 -0.00807 -0.05501 0.00157
  1712. 14 C2 PX -0.24656 0.05487 0.00518 0.09474 -0.00443
  1713. 15 C2 PY 0.10691 -0.13761 0.01010 -0.09270 0.00749
  1714. 16 C2 PZ 0.06785 -0.05041 -0.00516 -0.18247 0.00984
  1715. 17 N1 S -0.05240 0.01980 -0.00241 -0.05618 0.00342
  1716. 18 N1 PX 0.14495 0.06480 -0.00599 -0.08158 0.00441
  1717. 19 N1 PY -0.03399 0.09766 -0.00635 0.09105 -0.00684
  1718. 20 N1 PZ -0.18073 0.03871 -0.02943 -0.07795 -0.00196
  1719. 21 C1 S 0.05019 -0.01054 -0.01332 -0.02109 -0.00258
  1720. 22 C1 PX -0.14874 -0.19346 0.00993 0.06279 -0.00267
  1721. 23 C1 PY 0.06398 -0.07411 0.04187 -0.05816 0.01380
  1722. 24 C1 PZ 0.14355 -0.14944 0.01227 -0.00029 0.00223
  1723. 25 C7 S 0.01178 0.00178 0.02423 0.00852 0.00538
  1724. 26 C7 PX 0.13472 0.38831 0.00410 0.00186 0.00682
  1725. 27 C7 PY -0.03121 0.07059 -0.04996 0.05652 -0.01540
  1726. 28 C7 PZ 0.01662 0.14779 -0.04212 -0.00281 -0.00825
  1727. 29 C8 S 0.02066 -0.00261 0.01265 -0.00424 0.00035
  1728. 30 C8 PX -0.17138 -0.26544 0.00515 -0.00666 -0.01062
  1729. 31 C8 PY 0.03965 -0.03270 0.04881 -0.01629 0.01933
  1730. 32 C8 PZ -0.02252 -0.11345 0.02733 -0.01359 0.00116
  1731. 33 O1 S 0.14005 -0.04471 0.00429 0.00719 0.00025
  1732. 34 O1 PX -0.29126 0.06719 -0.00700 -0.03860 0.00128
  1733. 35 O1 PY 0.22238 -0.14563 0.01926 0.13356 -0.00501
  1734. 36 O1 PZ 0.08863 -0.07628 -0.05705 -0.75019 0.03325
  1735. 37 C4 S -0.01377 0.01532 0.07457 0.00299 0.02052
  1736. 38 C4 PX 0.06951 0.08058 0.10346 -0.00186 0.03486
  1737. 39 C4 PY -0.03110 0.02865 -0.09421 0.02034 -0.03074
  1738. 40 C4 PZ 0.03472 0.01713 -0.24903 0.01783 -0.05358
  1739. 41 C9 S 0.00924 -0.00002 0.04035 -0.00638 0.00026
  1740. 42 C9 PX -0.00746 0.00442 -0.05564 0.00472 -0.01396
  1741. 43 C9 PY 0.00597 -0.00182 0.06181 -0.00489 0.03340
  1742. 44 C9 PZ 0.00748 0.00419 0.08790 -0.00908 0.01960
  1743. 45 O2 S -0.00135 0.00219 0.02072 -0.00111 0.00219
  1744. 46 O2 PX -0.03441 -0.01591 0.04275 0.00321 0.12094
  1745. 47 O2 PY 0.02097 -0.03484 -0.63230 0.03690 -0.14024
  1746. 48 O2 PZ -0.00018 -0.03497 -0.41869 0.02671 -0.04043
  1747. 49 N2 S -0.00131 -0.00668 -0.16834 0.01643 0.03719
  1748. 50 N2 PX -0.00295 0.00794 0.17942 -0.02448 -0.17334
  1749. 51 N2 PY -0.00068 -0.00562 -0.21518 0.01300 -0.08731
  1750. 52 N2 PZ -0.00604 0.00773 0.10275 -0.01300 -0.10453
  1751. 53 C10 S -0.00181 0.00413 0.07728 -0.00610 -0.00001
  1752. 54 C10 PX -0.01230 -0.00924 -0.01002 -0.00011 -0.05515
  1753. 55 C10 PY -0.00681 -0.00034 0.12183 -0.01003 -0.02482
  1754. 56 C10 PZ 0.00420 -0.01018 -0.01375 -0.00064 0.00046
  1755. 57 C11 S 0.00142 -0.00318 -0.05862 0.00595 0.03565
  1756. 58 C11 PX -0.00588 -0.00943 0.01779 0.00013 0.01629
  1757. 59 C11 PY 0.00149 -0.00567 -0.08065 0.00352 -0.05623
  1758. 60 C11 PZ -0.00587 -0.00055 0.02297 -0.00555 -0.10767
  1759. 61 C12 S 0.00258 -0.00459 -0.07992 0.00579 0.00862
  1760. 62 C12 PX -0.01154 -0.01386 -0.04015 0.01767 0.24431
  1761. 63 C12 PY 0.01560 -0.01736 -0.24346 0.01358 -0.04568
  1762. 64 C12 PZ -0.00717 0.00105 0.03779 -0.00089 0.00587
  1763. 65 C13 S -0.00213 0.00238 0.04473 -0.00225 0.01743
  1764. 66 C13 PX -0.01011 -0.00983 -0.03812 0.01692 0.23434
  1765. 67 C13 PY -0.00830 0.00666 0.08917 -0.00631 -0.02203
  1766. 68 C13 PZ -0.00190 -0.00447 -0.00521 0.00779 0.14780
  1767. 69 C14 S 0.00122 -0.00440 -0.04707 0.00487 0.03716
  1768. 70 C14 PX -0.00016 -0.00228 -0.04565 0.00997 0.15722
  1769. 71 C14 PY 0.00918 -0.00476 -0.04897 -0.00283 -0.11535
  1770. 72 C14 PZ -0.00293 0.00351 0.07288 -0.01494 -0.22361
  1771. 73 C15 S 0.00107 0.00312 0.03116 -0.00325 -0.00774
  1772. 74 C15 PX 0.00216 0.00314 -0.01476 -0.00185 -0.06918
  1773. 75 C15 PY 0.00282 -0.00614 -0.04281 -0.00091 -0.09926
  1774. 76 C15 PZ 0.00265 -0.00213 0.00084 0.00433 0.10690
  1775. 77 C16 S -0.00163 0.00028 0.01149 -0.00095 -0.01480
  1776. 78 C16 PX -0.00285 -0.00141 -0.02306 0.01220 0.22521
  1777. 79 C16 PY -0.00157 0.00100 0.03317 -0.01069 -0.20251
  1778. 80 C16 PZ 0.00081 0.00047 0.04055 -0.01622 -0.31307
  1779. 81 C17 S 0.00189 -0.00107 -0.01573 0.00095 0.00309
  1780. 82 C17 PX 0.00094 -0.00047 -0.00588 -0.00022 -0.01997
  1781. 83 C17 PY 0.00126 -0.00047 -0.00323 0.00020 0.00987
  1782. 84 C17 PZ -0.00084 -0.00003 0.00297 -0.00006 0.01182
  1783. 85 C18 S -0.00069 -0.00024 0.00096 0.00063 0.01325
  1784. 86 C18 PX -0.00067 0.00003 -0.01234 0.00868 0.19216
  1785. 87 C18 PY 0.00026 -0.00145 0.00424 -0.00542 -0.13279
  1786. 88 C18 PZ -0.00040 0.00145 0.02786 -0.01201 -0.24337
  1787. 89 C19 S -0.00025 0.00034 0.00401 -0.00063 -0.00921
  1788. 90 C19 PX 0.00058 0.00063 0.01046 -0.00180 -0.01254
  1789. 91 C19 PY -0.00002 -0.00031 -0.01244 0.00134 0.00226
  1790. 92 C19 PZ -0.00131 -0.00094 -0.00997 0.00169 0.00113
  1791. 93 C20 S 0.00034 -0.00048 -0.00561 0.00065 0.00669
  1792. 94 C20 PX 0.00149 0.00078 0.02544 -0.01049 -0.19513
  1793. 95 C20 PY -0.00161 -0.00118 -0.02135 0.00922 0.17015
  1794. 96 C20 PZ -0.00097 -0.00156 -0.04347 0.01446 0.26123
  1795. 97 N3 S -0.00213 0.00108 0.02193 -0.00188 -0.01791
  1796. 98 N3 PX 0.00064 0.00096 0.02657 -0.01086 -0.21585
  1797. 99 N3 PY 0.00073 -0.00184 -0.04512 0.01207 0.21924
  1798. 100 N3 PZ -0.00299 -0.00049 -0.01895 0.01331 0.27698
  1799. 101 H12 S -0.09777 0.19578 -0.00491 0.03952 -0.00199
  1800. 102 H11 S 0.05636 -0.08638 0.00313 0.04941 -0.00296
  1801. 103 H10 S 0.16083 -0.05640 0.02308 0.26308 -0.01152
  1802. 104 H9 S -0.24501 0.01070 -0.00629 -0.06134 0.00248
  1803. 105 H6 S 0.15239 -0.06226 0.02558 0.26717 -0.01119
  1804. 106 H5 S -0.17791 0.12657 -0.01715 -0.06446 0.00085
  1805. 107 H3 S 0.08309 -0.03627 0.00339 0.05215 -0.00260
  1806. 108 H4 S -0.19900 0.02180 0.00222 0.03403 -0.00158
  1807. 109 H1 S -0.00136 0.18653 -0.01120 -0.05840 0.00244
  1808. 110 H2 S -0.10267 -0.22845 0.01650 0.03619 -0.00022
  1809. 111 H14 S -0.12941 -0.33850 0.01661 -0.00286 -0.00134
  1810. 112 H16 S 0.12551 0.22286 -0.02455 0.00458 0.00442
  1811. 113 H13 S -0.12857 -0.25013 -0.00005 -0.01024 -0.00757
  1812. 114 H8 S -0.06525 -0.09510 -0.06116 -0.00113 -0.01784
  1813. 115 H21 S 0.01145 -0.01014 -0.14342 0.00828 -0.01328
  1814. 116 H7 S -0.00448 0.00608 0.10134 -0.00801 -0.01787
  1815. 117 H17 S 0.07082 0.07776 -0.07154 0.00824 -0.00553
  1816. 118 H15 S 0.09511 0.29394 -0.00747 -0.01620 0.00472
  1817. 119 H22 S -0.00385 0.00191 0.01999 -0.00307 -0.05311
  1818. 120 H23 S 0.00273 0.00405 0.00300 -0.00402 -0.08372
  1819. 121 H24 S 0.00066 -0.00030 -0.00755 0.00045 0.00301
  1820. 122 H19 S -0.00468 0.00540 0.05942 -0.00713 -0.07824
  1821. 123 H20 S 0.00027 0.00005 -0.00285 0.00024 0.00237
  1822. 124 H25 S 0.00035 0.00039 -0.00104 -0.00004 0.00175
  1823. 125 H18 S 0.00040 -0.00115 -0.00623 0.00110 0.01385
  1824. MO: 61 62 63 64 65
  1825. Eigenvalues: -0.38292 -0.37501 -0.36941 -0.34455 -0.33282
  1826. (ev): -10.41969 -10.20451 -10.05219 -9.37557 -9.05661
  1827.  
  1828. A A A A A
  1829. 1 C3 S 0.00058 -0.00010 -0.00009 0.02979 -0.00018
  1830. 2 C3 PX 0.00072 -0.00013 -0.00012 0.02113 -0.00030
  1831. 3 C3 PY -0.00100 0.00019 0.00016 0.00448 0.00046
  1832. 4 C3 PZ -0.00221 0.00028 0.00027 -0.06538 0.00042
  1833. 5 C5 S 0.00007 0.00001 -0.00001 0.02887 0.00004
  1834. 6 C5 PX -0.00006 0.00001 -0.00000 0.00350 -0.00004
  1835. 7 C5 PY -0.00026 0.00004 0.00006 -0.01193 0.00016
  1836. 8 C5 PZ -0.00160 0.00015 0.00017 -0.06491 0.00011
  1837. 9 C6 S 0.00085 -0.00014 -0.00012 0.06847 -0.00008
  1838. 10 C6 PX -0.00059 0.00008 0.00000 0.13911 0.00040
  1839. 11 C6 PY -0.00045 0.00019 0.00007 -0.04697 0.00005
  1840. 12 C6 PZ 0.00150 -0.00014 -0.00017 0.09627 0.00002
  1841. 13 C2 S -0.00039 0.00012 0.00009 0.06206 0.00062
  1842. 14 C2 PX -0.00069 0.00009 0.00005 0.03012 0.00013
  1843. 15 C2 PY 0.00302 -0.00053 -0.00042 -0.14741 -0.00176
  1844. 16 C2 PZ 0.00219 -0.00026 -0.00028 0.08639 -0.00035
  1845. 17 N1 S 0.00137 -0.00032 -0.00016 -0.29513 -0.00169
  1846. 18 N1 PX 0.00136 -0.00030 -0.00013 -0.28506 -0.00144
  1847. 19 N1 PY -0.00272 0.00054 0.00033 0.37073 0.00218
  1848. 20 N1 PZ -0.00340 0.00050 0.00068 -0.64698 0.00008
  1849. 21 C1 S -0.00302 0.00061 0.00055 0.05581 0.00241
  1850. 22 C1 PX 0.00005 -0.00013 -0.00012 -0.00400 -0.00075
  1851. 23 C1 PY 0.00909 -0.00161 -0.00154 0.00304 -0.00516
  1852. 24 C1 PZ 0.00176 -0.00035 -0.00032 0.15931 -0.00054
  1853. 25 C7 S 0.00462 -0.00082 -0.00091 0.03565 -0.00361
  1854. 26 C7 PX 0.00715 -0.00155 -0.00098 0.01074 -0.00242
  1855. 27 C7 PY -0.01027 0.00181 0.00173 0.08617 0.00598
  1856. 28 C7 PZ -0.00648 0.00125 0.00120 -0.01212 0.00574
  1857. 29 C8 S -0.00198 0.00094 0.00011 0.00838 0.00300
  1858. 30 C8 PX -0.01700 0.00485 0.00281 -0.01616 0.00980
  1859. 31 C8 PY 0.01879 -0.00423 -0.00311 0.00149 -0.01486
  1860. 32 C8 PZ -0.00371 0.00137 0.00084 -0.00491 0.00319
  1861. 33 O1 S 0.00028 -0.00004 -0.00004 0.00416 -0.00009
  1862. 34 O1 PX 0.00007 -0.00001 -0.00000 -0.00046 -0.00001
  1863. 35 O1 PY -0.00047 0.00006 0.00002 -0.01041 -0.00002
  1864. 36 O1 PZ 0.00435 -0.00041 -0.00040 0.07936 -0.00032
  1865. 37 C4 S 0.01772 -0.00292 -0.00391 0.00463 -0.01662
  1866. 38 C4 PX 0.03937 -0.00938 -0.00852 0.00210 -0.03697
  1867. 39 C4 PY -0.02682 0.00511 0.00489 0.00661 0.02008
  1868. 40 C4 PZ -0.03469 0.00364 0.00760 0.00506 0.02510
  1869. 41 C9 S -0.01310 0.00563 0.00307 -0.00239 0.03232
  1870. 42 C9 PX -0.02556 0.00880 0.00792 0.00166 0.06398
  1871. 43 C9 PY 0.04741 -0.01428 -0.00827 -0.00146 -0.05941
  1872. 44 C9 PZ 0.00642 0.00164 -0.00026 -0.00263 0.01727
  1873. 45 O2 S -0.00070 0.00154 -0.00137 0.00001 -0.00335
  1874. 46 O2 PX 0.20050 -0.05908 -0.03940 -0.00129 -0.18988
  1875. 47 O2 PY -0.10047 0.01241 0.02412 0.00390 0.07587
  1876. 48 O2 PZ 0.02732 -0.02066 -0.00217 0.00241 -0.04465
  1877. 49 N2 S 0.08865 -0.02849 -0.01438 0.00199 -0.08744
  1878. 50 N2 PX -0.38048 0.12577 0.07897 -0.00144 0.41535
  1879. 51 N2 PY -0.09076 0.01976 0.01604 0.00244 0.06674
  1880. 52 N2 PZ -0.19442 0.06001 0.03573 -0.00054 0.17592
  1881. 53 C10 S -0.02414 0.01620 -0.00438 -0.00075 0.01607
  1882. 54 C10 PX -0.02000 -0.00759 -0.01102 0.00125 -0.30784
  1883. 55 C10 PY -0.00116 -0.01333 -0.00512 -0.00066 -0.13238
  1884. 56 C10 PZ -0.01689 0.00503 0.00827 -0.00037 -0.09105
  1885. 57 C11 S 0.00634 0.01396 0.01637 0.00037 0.00568
  1886. 58 C11 PX 0.02353 -0.00780 0.01149 0.00078 -0.47710
  1887. 59 C11 PY -0.01143 -0.01721 -0.00807 0.00109 -0.20518
  1888. 60 C11 PZ 0.01566 -0.05273 -0.02286 0.00065 -0.24840
  1889. 61 C12 S -0.01681 0.01539 0.00592 0.00044 0.02542
  1890. 62 C12 PX 0.43455 -0.11838 -0.12515 -0.00101 0.21004
  1891. 63 C12 PY 0.01241 -0.02608 0.00674 0.00099 0.03126
  1892. 64 C12 PZ 0.11504 -0.05531 -0.04010 -0.00031 0.05125
  1893. 65 C13 S 0.00587 0.00238 0.01072 -0.00032 0.01563
  1894. 66 C13 PX 0.42204 -0.11569 -0.11274 -0.00113 0.29155
  1895. 67 C13 PY -0.00347 0.00370 -0.04423 -0.00006 -0.07398
  1896. 68 C13 PZ 0.12122 -0.00889 -0.01024 -0.00062 0.10217
  1897. 69 C14 S -0.00356 0.02903 -0.01408 0.00022 -0.03160
  1898. 70 C14 PX -0.06272 0.09968 0.09350 0.00011 0.00864
  1899. 71 C14 PY 0.01320 -0.08286 0.01461 0.00014 0.00434
  1900. 72 C14 PZ 0.00208 -0.11156 -0.03334 0.00035 -0.17546
  1901. 73 C15 S -0.05973 0.03130 0.00746 -0.00023 0.01616
  1902. 74 C15 PX 0.02244 -0.04014 -0.01668 0.00010 0.06268
  1903. 75 C15 PY 0.09976 -0.11947 -0.00908 0.00066 -0.17266
  1904. 76 C15 PZ 0.03634 0.02589 0.01534 -0.00065 0.11532
  1905. 77 C16 S 0.05622 -0.05521 0.04662 -0.00008 0.01525
  1906. 78 C16 PX -0.01074 0.09279 0.02929 -0.00001 -0.02611
  1907. 79 C16 PY 0.09644 -0.07534 -0.25204 -0.00016 0.04379
  1908. 80 C16 PZ 0.16071 -0.22604 -0.02493 -0.00020 0.07828
  1909. 81 C17 S -0.02258 0.04046 -0.09109 0.00005 -0.00865
  1910. 82 C17 PX 0.08557 0.19760 0.18460 0.00014 -0.04786
  1911. 83 C17 PY -0.05687 -0.25726 0.09464 -0.00008 0.04893
  1912. 84 C17 PZ -0.10546 -0.30274 -0.14960 -0.00007 0.03906
  1913. 85 C18 S 0.00436 0.00314 -0.00241 -0.00002 -0.00062
  1914. 86 C18 PX -0.18351 -0.14866 -0.01926 0.00011 -0.04721
  1915. 87 C18 PY 0.17837 0.10701 0.07135 -0.00014 0.05219
  1916. 88 C18 PZ 0.18871 0.23255 0.00114 -0.00006 0.02622
  1917. 89 C19 S 0.00951 -0.02624 0.05664 0.00000 0.00110
  1918. 90 C19 PX -0.10092 -0.29379 -0.12462 -0.00005 0.02123
  1919. 91 C19 PY 0.06811 0.31280 -0.07968 0.00004 -0.02105
  1920. 92 C19 PZ 0.16689 0.33824 0.21595 0.00004 -0.01741
  1921. 93 C20 S -0.00840 0.03272 -0.09066 -0.00000 -0.00118
  1922. 94 C20 PX 0.04924 -0.12387 -0.11461 -0.00011 0.04610
  1923. 95 C20 PY -0.01918 0.06063 0.20625 0.00009 -0.03478
  1924. 96 C20 PZ -0.09900 0.23463 -0.03044 0.00018 -0.07422
  1925. 97 N3 S 0.06802 -0.16665 0.41569 -0.00003 0.01559
  1926. 98 N3 PX 0.15697 0.16645 -0.10161 -0.00010 0.02247
  1927. 99 N3 PY -0.21915 0.11764 -0.60103 0.00004 -0.03145
  1928. 100 N3 PZ -0.15989 -0.28597 0.27168 0.00006 -0.01469
  1929. 101 H12 S -0.00000 -0.00005 -0.00001 0.09118 0.00031
  1930. 102 H11 S -0.00090 0.00010 0.00014 -0.20451 -0.00034
  1931. 103 H10 S -0.00155 0.00015 0.00015 -0.06242 0.00001
  1932. 104 H9 S 0.00024 -0.00002 -0.00002 0.02222 0.00007
  1933. 105 H6 S -0.00121 0.00009 0.00010 -0.06312 -0.00008
  1934. 106 H5 S -0.00086 0.00017 0.00014 0.02224 0.00048
  1935. 107 H3 S -0.00043 -0.00001 0.00008 -0.20669 -0.00048
  1936. 108 H4 S -0.00030 0.00007 0.00001 0.09090 0.00031
  1937. 109 H1 S 0.00031 -0.00003 0.00005 -0.19054 -0.00005
  1938. 110 H2 S 0.00066 -0.00013 -0.00021 0.05553 -0.00074
  1939. 111 H14 S -0.00326 0.00097 0.00037 -0.01442 0.00053
  1940. 112 H16 S 0.01064 -0.00336 -0.00176 0.00592 -0.00634
  1941. 113 H13 S -0.01212 0.00337 0.00221 -0.01189 0.00782
  1942. 114 H8 S -0.02060 0.00504 0.00491 -0.00313 0.02157
  1943. 115 H21 S 0.00573 -0.01182 0.01172 0.00038 0.03069
  1944. 116 H7 S -0.03764 0.01093 0.00546 -0.00054 0.02756
  1945. 117 H17 S 0.00864 -0.00477 -0.00175 0.00515 -0.01605
  1946. 118 H15 S 0.00532 -0.00128 -0.00078 -0.03308 -0.00198
  1947. 119 H22 S 0.02091 -0.03411 -0.01170 0.00022 -0.05125
  1948. 120 H23 S 0.01439 -0.04453 -0.02140 -0.00006 0.08273
  1949. 121 H24 S -0.03161 0.05500 -0.12719 0.00005 -0.01455
  1950. 122 H19 S -0.00180 -0.02813 -0.02518 0.00005 -0.04696
  1951. 123 H20 S -0.01595 0.04596 -0.12138 -0.00001 -0.00161
  1952. 124 H25 S -0.02793 0.03905 -0.07315 0.00003 -0.01017
  1953. 125 H18 S 0.01859 -0.02900 0.08002 -0.00002 0.00983
  1954. MO: 66 67 68 69 70
  1955. Eigenvalues: -0.29596 -0.05186 -0.00499 0.00658 0.02001
  1956. (ev): -8.05338 -1.41113 -0.13579 0.17904 0.54446
  1957.  
  1958. A A A A A
  1959. 1 C3 S -0.00002 0.00001 -0.00035 -0.00001 -0.00037
  1960. 2 C3 PX -0.00003 0.00001 -0.00046 -0.00001 -0.00051
  1961. 3 C3 PY 0.00003 -0.00000 0.00011 0.00000 0.00007
  1962. 4 C3 PZ 0.00004 -0.00001 0.00049 0.00001 0.00048
  1963. 5 C5 S -0.00000 0.00000 -0.00011 -0.00000 -0.00020
  1964. 6 C5 PX 0.00000 0.00000 -0.00005 -0.00000 -0.00011
  1965. 7 C5 PY 0.00001 -0.00001 0.00029 0.00001 0.00032
  1966. 8 C5 PZ 0.00001 -0.00001 0.00022 0.00001 0.00034
  1967. 9 C6 S -0.00003 -0.00002 0.00016 0.00000 0.00069
  1968. 10 C6 PX -0.00002 -0.00002 0.00078 0.00002 0.00065
  1969. 11 C6 PY 0.00001 0.00001 0.00041 0.00001 -0.00021
  1970. 12 C6 PZ -0.00001 0.00000 0.00014 0.00000 0.00008
  1971. 13 C2 S 0.00005 -0.00003 0.00098 0.00002 0.00103
  1972. 14 C2 PX 0.00001 0.00002 -0.00046 -0.00001 -0.00062
  1973. 15 C2 PY -0.00011 0.00006 -0.00171 -0.00004 -0.00182
  1974. 16 C2 PZ -0.00003 0.00001 -0.00012 -0.00000 -0.00013
  1975. 17 N1 S -0.00007 0.00008 -0.00235 -0.00005 -0.00241
  1976. 18 N1 PX -0.00004 0.00003 -0.00088 -0.00002 -0.00062
  1977. 19 N1 PY 0.00008 -0.00002 0.00026 0.00000 -0.00009
  1978. 20 N1 PZ 0.00016 -0.00007 0.00189 0.00004 0.00217
  1979. 21 C1 S 0.00025 -0.00011 0.00373 0.00008 0.00334
  1980. 22 C1 PX -0.00019 0.00003 -0.00076 -0.00002 -0.00232
  1981. 23 C1 PY -0.00049 0.00017 -0.00476 -0.00010 -0.00346
  1982. 24 C1 PZ -0.00014 -0.00005 0.00162 0.00004 0.00072
  1983. 25 C7 S -0.00031 0.00033 -0.00706 -0.00015 -0.00494
  1984. 26 C7 PX 0.00013 0.00105 -0.00132 -0.00001 -0.01143
  1985. 27 C7 PY 0.00045 -0.00017 0.00203 0.00004 0.00050
  1986. 28 C7 PZ 0.00057 0.00018 0.00950 0.00020 0.00156
  1987. 29 C8 S 0.00022 0.00016 0.01030 0.00021 0.00981
  1988. 30 C8 PX 0.00186 0.00056 -0.00108 -0.00002 -0.00557
  1989. 31 C8 PY -0.00173 0.00021 -0.01803 -0.00036 -0.01621
  1990. 32 C8 PZ 0.00118 -0.00005 0.00567 0.00013 0.00260
  1991. 33 O1 S -0.00001 0.00000 -0.00013 -0.00000 -0.00013
  1992. 34 O1 PX -0.00000 0.00001 -0.00018 -0.00000 -0.00022
  1993. 35 O1 PY -0.00000 -0.00000 0.00018 0.00000 0.00010
  1994. 36 O1 PZ -0.00002 0.00000 -0.00008 -0.00000 -0.00012
  1995. 37 C4 S -0.00234 0.00316 -0.03557 -0.00074 -0.02929
  1996. 38 C4 PX -0.00821 -0.00093 -0.01395 -0.00015 -0.05968
  1997. 39 C4 PY 0.00208 -0.00240 0.01558 0.00031 0.00814
  1998. 40 C4 PZ 0.00099 -0.00471 0.04729 0.00101 -0.00022
  1999. 41 C9 S 0.00668 0.00229 0.07585 0.00150 0.04616
  2000. 42 C9 PX 0.02598 0.07897 0.19716 0.00503 -0.61385
  2001. 43 C9 PY -0.00860 -0.00524 -0.06059 -0.00104 -0.05669
  2002. 44 C9 PZ 0.01055 0.03446 0.10086 0.00252 -0.26749
  2003. 45 O2 S -0.00180 0.00208 -0.00710 -0.00017 -0.00168
  2004. 46 O2 PX -0.05163 -0.06429 -0.14733 -0.00352 0.42805
  2005. 47 O2 PY 0.01476 -0.00327 0.03122 0.00062 0.02817
  2006. 48 O2 PZ -0.01753 -0.03448 -0.06968 -0.00172 0.19191
  2007. 49 N2 S -0.01971 0.00789 -0.08070 -0.00150 -0.17794
  2008. 50 N2 PX 0.12534 0.08858 0.00812 -0.00089 0.14809
  2009. 51 N2 PY 0.00750 -0.01366 -0.01902 -0.00044 0.05126
  2010. 52 N2 PZ 0.03502 0.00337 0.02208 -0.00014 0.07875
  2011. 53 C10 S -0.05191 -0.05626 0.02326 -0.00065 0.08099
  2012. 54 C10 PX -0.15003 -0.21591 -0.33340 -0.00484 -0.02079
  2013. 55 C10 PY 0.02548 -0.01811 -0.13097 -0.00103 0.08974
  2014. 56 C10 PZ -0.07073 -0.12826 -0.09851 -0.00092 0.08002
  2015. 57 C11 S -0.03123 0.08202 -0.01592 -0.00406 -0.00006
  2016. 58 C11 PX -0.16322 0.21696 0.40267 0.00778 -0.01909
  2017. 59 C11 PY -0.06187 0.00927 0.17806 0.00800 -0.05140
  2018. 60 C11 PZ 0.01917 -0.02872 0.19718 0.00641 -0.03493
  2019. 61 C12 S -0.03576 0.03175 0.00016 0.00084 -0.01341
  2020. 62 C12 PX 0.04755 -0.21371 -0.27018 -0.01256 -0.22660
  2021. 63 C12 PY 0.04264 -0.03946 -0.00963 -0.00082 0.00580
  2022. 64 C12 PZ 0.06907 -0.10762 -0.05762 -0.00322 -0.09153
  2023. 65 C13 S -0.04455 -0.08002 0.02308 -0.00307 0.00948
  2024. 66 C13 PX 0.09621 0.16838 0.38990 0.01229 0.20761
  2025. 67 C13 PY 0.07029 0.12439 -0.05178 0.00005 0.02231
  2026. 68 C13 PZ -0.03812 0.01984 0.11085 0.00581 0.06406
  2027. 69 C14 S -0.08415 0.11115 0.00118 -0.00322 0.01028
  2028. 70 C14 PX -0.30482 0.30196 -0.00319 -0.00653 0.07425
  2029. 71 C14 PY 0.20967 -0.24381 0.01295 0.00937 -0.03906
  2030. 72 C14 PZ 0.34485 -0.23347 0.08511 0.00530 -0.04566
  2031. 73 C15 S -0.07210 -0.14164 0.01517 0.00253 -0.02825
  2032. 74 C15 PX 0.05592 0.02124 0.01029 -0.00150 0.00478
  2033. 75 C15 PY 0.57960 0.53840 -0.17463 0.00377 0.07025
  2034. 76 C15 PZ -0.11870 -0.04227 0.07942 -0.00174 0.02826
  2035. 77 C16 S 0.06085 0.02106 0.03367 0.00262 0.02910
  2036. 78 C16 PX 0.17832 0.11968 -0.11520 0.01456 -0.04319
  2037. 79 C16 PY -0.02426 -0.06207 0.14208 -0.00926 0.07298
  2038. 80 C16 PZ -0.09779 -0.11225 0.20678 -0.01484 0.09976
  2039. 81 C17 S 0.00896 0.00217 -0.01310 -0.00044 -0.00794
  2040. 82 C17 PX 0.13527 -0.10695 0.08008 -0.27912 0.01922
  2041. 83 C17 PY -0.13258 0.07475 -0.08061 0.23905 -0.02571
  2042. 84 C17 PZ -0.15070 0.17538 -0.09887 0.36887 -0.01584
  2043. 85 C18 S -0.00845 0.00837 0.01296 0.00103 0.00478
  2044. 86 C18 PX 0.10497 -0.12449 0.09068 0.27746 0.02731
  2045. 87 C18 PY -0.09682 0.11469 -0.06098 -0.23412 -0.01294
  2046. 88 C18 PZ -0.16418 0.16734 -0.11958 -0.36173 -0.04325
  2047. 89 C19 S 0.00463 -0.00203 -0.00307 -0.00045 -0.00080
  2048. 90 C19 PX -0.02477 -0.02665 0.05965 -0.28269 0.03375
  2049. 91 C19 PY 0.04292 0.02401 -0.05137 0.24211 -0.02608
  2050. 92 C19 PZ 0.05149 0.03325 -0.08149 0.36723 -0.04467
  2051. 93 C20 S 0.00630 0.00539 0.00325 0.00119 0.00343
  2052. 94 C20 PX -0.12916 0.14671 -0.14581 0.02153 -0.06680
  2053. 95 C20 PY 0.11147 -0.12288 0.12882 -0.01765 0.06058
  2054. 96 C20 PZ 0.17827 -0.18034 0.18993 -0.02692 0.08855
  2055. 97 N3 S -0.01312 -0.00675 0.00332 -0.00069 0.00116
  2056. 98 N3 PX -0.02317 -0.04018 0.07188 0.23442 0.04520
  2057. 99 N3 PY 0.04894 0.04505 -0.04779 -0.20192 -0.02929
  2058. 100 N3 PZ 0.03396 0.05345 -0.08337 -0.30700 -0.05188
  2059. 101 H12 S 0.00001 0.00001 0.00010 0.00000 -0.00035
  2060. 102 H11 S 0.00002 0.00000 0.00009 0.00000 0.00004
  2061. 103 H10 S 0.00001 0.00000 0.00001 0.00000 0.00000
  2062. 104 H9 S -0.00000 -0.00000 0.00017 0.00000 0.00017
  2063. 105 H6 S 0.00000 -0.00000 -0.00001 -0.00000 0.00000
  2064. 106 H5 S 0.00003 -0.00001 0.00038 0.00001 0.00045
  2065. 107 H3 S 0.00000 0.00000 -0.00007 -0.00000 -0.00002
  2066. 108 H4 S 0.00001 0.00000 -0.00002 -0.00000 -0.00010
  2067. 109 H1 S 0.00012 0.00014 0.00051 0.00001 -0.00164
  2068. 110 H2 S -0.00018 -0.00015 -0.00068 -0.00002 0.00147
  2069. 111 H14 S 0.00003 -0.00004 -0.00040 -0.00001 -0.00164
  2070. 112 H16 S -0.00166 -0.00076 0.00309 0.00008 -0.00696
  2071. 113 H13 S 0.00168 0.00023 0.00165 0.00002 0.00791
  2072. 114 H8 S 0.00644 0.01324 0.04275 0.00114 -0.13918
  2073. 115 H21 S 0.01547 -0.02849 0.02758 0.00055 -0.01845
  2074. 116 H7 S 0.01505 0.00687 0.03236 0.00074 0.14161
  2075. 117 H17 S -0.00644 -0.01587 -0.03941 -0.00104 0.14308
  2076. 118 H15 S -0.00025 0.00004 -0.00066 -0.00002 0.00058
  2077. 119 H22 S 0.10573 0.04000 -0.03013 0.00160 -0.01816
  2078. 120 H23 S 0.15017 -0.02838 -0.08842 -0.00139 0.00410
  2079. 121 H24 S -0.00214 -0.00134 -0.00190 -0.00028 -0.00256
  2080. 122 H19 S 0.10129 -0.01044 0.00287 0.00397 -0.02055
  2081. 123 H20 S 0.00410 -0.00098 -0.00008 -0.00089 -0.00040
  2082. 124 H25 S -0.00492 0.00077 -0.00167 -0.00029 -0.00229
  2083. 125 H18 S -0.01136 -0.00533 -0.01077 -0.00183 -0.00845
  2084. MO: 71 72 73 74 75
  2085. Eigenvalues: 0.02547 0.04279 0.05708 0.07910 0.09284
  2086. (ev): 0.69294 1.16426 1.55317 2.15232 2.52628
  2087.  
  2088. A A A A A
  2089. 1 C3 S 0.00125 0.00408 -0.00249 -0.05912 0.00579
  2090. 2 C3 PX 0.00176 0.00609 -0.00405 -0.12322 0.02641
  2091. 3 C3 PY -0.00019 -0.00013 -0.00022 -0.02572 0.01100
  2092. 4 C3 PZ -0.00168 -0.00546 0.00337 0.08555 -0.01407
  2093. 5 C5 S 0.00048 0.00164 -0.00105 -0.04726 0.02036
  2094. 6 C5 PX 0.00011 0.00003 0.00028 0.01559 -0.00436
  2095. 7 C5 PY -0.00117 -0.00431 0.00308 0.10631 -0.02844
  2096. 8 C5 PZ -0.00093 -0.00329 0.00225 0.09228 -0.03242
  2097. 9 C6 S -0.00125 -0.00500 0.00369 0.18945 -0.07170
  2098. 10 C6 PX -0.00311 -0.01169 0.00853 0.28791 -0.07855
  2099. 11 C6 PY -0.00108 -0.00400 0.00305 0.06288 -0.01004
  2100. 12 C6 PZ -0.00058 -0.00233 0.00174 0.06334 -0.02018
  2101. 13 C2 S -0.00357 -0.01195 0.00767 0.21811 -0.04533
  2102. 14 C2 PX 0.00178 0.00571 -0.00338 -0.07516 0.00576
  2103. 15 C2 PY 0.00595 0.01906 -0.01168 -0.31543 0.06925
  2104. 16 C2 PZ 0.00023 0.00023 0.00016 0.01471 -0.00354
  2105. 17 N1 S 0.00816 0.02638 -0.01640 -0.44980 0.10155
  2106. 18 N1 PX 0.00202 0.00401 -0.00072 0.09135 -0.04985
  2107. 19 N1 PY 0.00028 0.00319 -0.00322 -0.14956 0.04019
  2108. 20 N1 PZ -0.00644 -0.01977 0.01149 0.28327 -0.05577
  2109. 21 C1 S -0.01101 -0.03102 0.01635 0.26549 -0.01691
  2110. 22 C1 PX 0.00373 0.01113 -0.00555 -0.16227 0.02446
  2111. 23 C1 PY 0.01194 0.02864 -0.01179 0.03104 -0.08007
  2112. 24 C1 PZ -0.00543 -0.01849 0.01221 0.29516 -0.06341
  2113. 25 C7 S 0.01889 0.04857 -0.02269 -0.13627 -0.08323
  2114. 26 C7 PX 0.01075 0.02229 -0.00511 -0.05941 -0.02520
  2115. 27 C7 PY -0.00263 -0.00186 -0.00143 -0.11200 0.02402
  2116. 28 C7 PZ -0.02023 -0.05154 0.02409 0.09710 0.05690
  2117. 29 C8 S -0.02655 -0.06578 0.02741 0.12750 0.06002
  2118. 30 C8 PX 0.00663 0.01535 -0.00251 -0.05232 -0.03408
  2119. 31 C8 PY 0.04166 0.09091 -0.03257 -0.00940 -0.07142
  2120. 32 C8 PZ -0.01571 -0.04244 0.02199 0.11743 0.05679
  2121. 33 O1 S 0.00052 0.00194 -0.00140 -0.04693 0.01162
  2122. 34 O1 PX 0.00076 0.00279 -0.00198 -0.06829 0.01815
  2123. 35 O1 PY -0.00071 -0.00277 0.00212 0.06942 -0.01603
  2124. 36 O1 PZ 0.00029 0.00087 -0.00048 -0.01524 0.00444
  2125. 37 C4 S 0.08979 0.20141 -0.08433 -0.06847 -0.33327
  2126. 38 C4 PX 0.05129 0.08380 0.00996 -0.02424 -0.14998
  2127. 39 C4 PY -0.03121 -0.05647 0.02270 -0.08128 0.11968
  2128. 40 C4 PZ -0.09351 -0.21180 0.09903 0.03717 0.23200
  2129. 41 C9 S -0.15991 -0.33851 0.10780 0.02034 0.31050
  2130. 42 C9 PX 0.08730 -0.04096 0.19782 -0.04420 -0.15065
  2131. 43 C9 PY 0.10692 0.18194 -0.02002 0.05938 0.18531
  2132. 44 C9 PZ 0.00036 -0.11975 0.13924 0.03859 0.19425
  2133. 45 O2 S 0.01543 0.02747 -0.00991 0.00186 -0.03466
  2134. 46 O2 PX -0.05862 0.02530 -0.12280 0.01638 0.08845
  2135. 47 O2 PY -0.06014 -0.09610 0.02044 -0.02653 -0.03360
  2136. 48 O2 PZ -0.00692 0.08422 -0.08677 -0.00272 -0.12348
  2137. 49 N2 S 0.22303 0.39338 -0.11472 0.07597 0.15354
  2138. 50 N2 PX 0.03356 0.16354 -0.27054 0.03904 0.07383
  2139. 51 N2 PY 0.02316 0.11300 -0.03267 -0.03993 -0.24713
  2140. 52 N2 PZ -0.02755 0.04361 -0.05877 0.01903 0.05533
  2141. 53 C10 S -0.11144 -0.20857 0.09982 -0.06954 -0.28932
  2142. 54 C10 PX 0.17715 0.15688 0.39718 0.00856 0.02264
  2143. 55 C10 PY 0.01743 -0.11773 0.24316 -0.03462 -0.08285
  2144. 56 C10 PZ -0.05883 -0.08014 0.21594 -0.00289 0.12278
  2145. 57 C11 S 0.11289 0.06566 0.00905 0.02392 0.10661
  2146. 58 C11 PX -0.12360 -0.05116 -0.30516 -0.00157 -0.04877
  2147. 59 C11 PY -0.08651 0.09324 -0.15770 0.01729 0.05090
  2148. 60 C11 PZ -0.16159 0.01544 -0.14561 0.00217 0.01661
  2149. 61 C12 S 0.05039 0.05695 -0.07065 0.04207 0.21689
  2150. 62 C12 PX 0.03957 -0.32430 -0.43067 -0.01187 -0.06245
  2151. 63 C12 PY -0.02610 -0.04353 0.02502 -0.03156 -0.17467
  2152. 64 C12 PZ -0.02449 0.01025 -0.14614 0.03620 0.19027
  2153. 65 C13 S -0.06789 0.02331 0.08149 -0.01629 -0.07594
  2154. 66 C13 PX -0.12298 0.29559 0.31484 0.00246 -0.00166
  2155. 67 C13 PY 0.08013 -0.10083 0.00321 -0.02299 -0.12531
  2156. 68 C13 PZ -0.07438 0.08572 0.12389 -0.00422 -0.00716
  2157. 69 C14 S 0.09547 -0.09205 -0.07730 -0.00866 -0.07001
  2158. 70 C14 PX 0.23519 -0.09846 0.02128 -0.00155 0.01311
  2159. 71 C14 PY -0.16005 0.06257 0.00753 -0.00593 -0.04415
  2160. 72 C14 PZ -0.22931 0.12338 -0.00214 0.00567 0.01254
  2161. 73 C15 S -0.11875 0.00104 -0.03193 -0.00423 0.00497
  2162. 74 C15 PX 0.05746 0.00754 -0.01974 0.00336 -0.00565
  2163. 75 C15 PY 0.20117 -0.15526 0.03284 -0.00829 0.00603
  2164. 76 C15 PZ -0.05948 -0.01092 -0.00086 -0.00775 -0.02562
  2165. 77 C16 S -0.00529 0.04585 0.07276 0.00355 0.04327
  2166. 78 C16 PX -0.23104 0.09759 0.05678 0.00203 0.02942
  2167. 79 C16 PY 0.18289 -0.02879 0.02942 0.00003 -0.00838
  2168. 80 C16 PZ 0.28656 -0.05977 0.01779 0.00192 -0.00127
  2169. 81 C17 S 0.00368 -0.01874 -0.02556 -0.00266 -0.02813
  2170. 82 C17 PX 0.04678 0.00261 0.00409 0.00082 -0.01349
  2171. 83 C17 PY -0.04625 -0.01068 -0.01783 -0.00240 -0.00440
  2172. 84 C17 PZ -0.05469 0.00245 0.00892 0.00035 0.03197
  2173. 85 C18 S -0.00499 0.00692 0.00240 -0.00032 -0.01234
  2174. 86 C18 PX 0.08174 -0.01252 -0.00718 0.00055 -0.01655
  2175. 87 C18 PY -0.07327 0.02389 0.02627 -0.00101 0.01125
  2176. 88 C18 PZ -0.10651 0.00586 -0.01665 -0.00021 0.01561
  2177. 89 C19 S 0.00051 -0.00078 0.00140 -0.00017 0.00237
  2178. 90 C19 PX 0.11760 -0.04176 0.00240 -0.00062 0.02035
  2179. 91 C19 PY -0.09953 0.04022 0.00957 0.00099 -0.00759
  2180. 92 C19 PZ -0.15130 0.05278 -0.00322 0.00117 -0.02016
  2181. 93 C20 S 0.00214 0.00224 0.00588 -0.00001 0.00005
  2182. 94 C20 PX -0.22960 0.07329 0.00468 0.00129 -0.01480
  2183. 95 C20 PY 0.19743 -0.05882 0.00347 -0.00078 0.01721
  2184. 96 C20 PZ 0.30382 -0.09805 -0.00754 -0.00139 0.02253
  2185. 97 N3 S -0.00373 0.00611 0.00699 0.00057 0.00594
  2186. 98 N3 PX 0.14037 -0.04197 0.01009 0.00017 0.02829
  2187. 99 N3 PY -0.12619 0.05565 0.01729 0.00211 -0.00197
  2188. 100 N3 PZ -0.18551 0.06808 0.00596 0.00138 -0.02048
  2189. 101 H12 S 0.00010 0.00064 -0.00045 -0.06841 0.03365
  2190. 102 H11 S -0.00032 -0.00110 0.00067 0.00268 0.00769
  2191. 103 H10 S 0.00000 0.00011 -0.00015 -0.00890 0.00241
  2192. 104 H9 S -0.00070 -0.00270 0.00202 0.08018 -0.02756
  2193. 105 H6 S 0.00002 0.00009 -0.00008 -0.00606 0.00499
  2194. 106 H5 S -0.00143 -0.00480 0.00306 0.08897 -0.01868
  2195. 107 H3 S 0.00022 0.00073 -0.00047 -0.00715 -0.00333
  2196. 108 H4 S 0.00031 0.00157 -0.00143 -0.07417 0.02678
  2197. 109 H1 S 0.00014 -0.00008 0.00083 -0.01378 -0.00519
  2198. 110 H2 S 0.00066 0.00362 -0.00369 -0.08555 0.02516
  2199. 111 H14 S 0.00118 0.00155 0.00147 -0.02466 0.02317
  2200. 112 H16 S -0.00392 -0.01191 0.01251 -0.01412 0.00516
  2201. 113 H13 S -0.00622 -0.00852 -0.00506 -0.00580 0.02431
  2202. 114 H8 S 0.00963 -0.04269 0.08389 -0.00767 0.09611
  2203. 115 H21 S -0.03795 0.02886 -0.00806 -0.00183 -0.02444
  2204. 116 H7 S -0.12950 -0.25388 0.07064 -0.08524 -0.26153
  2205. 117 H17 S -0.02665 -0.00335 -0.05318 0.01137 0.17190
  2206. 118 H15 S 0.00093 0.00217 -0.00212 -0.00100 0.02179
  2207. 119 H22 S 0.00848 -0.01303 -0.02178 -0.00873 -0.08059
  2208. 120 H23 S 0.03294 0.01966 0.08066 0.00155 0.00246
  2209. 121 H24 S -0.00212 0.00120 0.00011 0.00066 0.00885
  2210. 122 H19 S -0.01955 0.03315 -0.05194 0.02190 0.11839
  2211. 123 H20 S -0.00174 0.00166 0.00101 0.00047 0.00540
  2212. 124 H25 S 0.00093 -0.00393 -0.00849 0.00028 -0.00131
  2213. 125 H18 S 0.00477 -0.01432 -0.02084 0.00027 0.00541
  2214. MO: 76 77 78 79 80
  2215. Eigenvalues: 0.09939 0.10506 0.10597 0.11076 0.11144
  2216. (ev): 2.70460 2.85893 2.88362 3.01380 3.03257
  2217.  
  2218. A A A A A
  2219. 1 C3 S -0.00048 0.00032 -0.00728 -0.01131 -0.21112
  2220. 2 C3 PX 0.00220 -0.00020 -0.00362 0.02220 0.27855
  2221. 3 C3 PY 0.00163 -0.00079 0.00474 -0.00311 -0.00807
  2222. 4 C3 PZ -0.00073 0.00002 0.00402 -0.00098 0.01697
  2223. 5 C5 S 0.00333 -0.00239 0.01448 -0.03560 -0.36521
  2224. 6 C5 PX -0.00036 -0.00025 0.00156 -0.00649 -0.05703
  2225. 7 C5 PY -0.00312 0.00074 -0.00235 -0.01777 -0.25661
  2226. 8 C5 PZ -0.00444 0.00218 -0.01231 0.01195 0.07592
  2227. 9 C6 S -0.01007 0.00520 -0.02777 0.03134 0.22361
  2228. 10 C6 PX -0.00889 0.00266 -0.01405 -0.00171 -0.06029
  2229. 11 C6 PY -0.00080 -0.00042 0.00023 -0.00863 -0.09862
  2230. 12 C6 PZ -0.00267 0.00136 -0.00835 0.01422 0.13547
  2231. 13 C2 S -0.00386 0.00118 0.00357 -0.00016 0.02505
  2232. 14 C2 PX -0.00066 0.00067 -0.00847 0.00925 0.07542
  2233. 15 C2 PY 0.00714 -0.00267 0.00985 -0.00506 -0.00386
  2234. 16 C2 PZ -0.00008 -0.00019 0.00167 0.00313 0.07034
  2235. 17 N1 S 0.01040 -0.00356 0.01357 -0.00635 -0.01573
  2236. 18 N1 PX -0.00744 0.00317 -0.01864 0.00879 0.01844
  2237. 19 N1 PY 0.00423 -0.00159 0.00183 0.00149 0.03524
  2238. 20 N1 PZ -0.00497 0.00152 -0.00484 0.00241 0.00424
  2239. 21 C1 S 0.00188 -0.00083 0.01927 -0.00237 0.00243
  2240. 22 C1 PX 0.00155 -0.00160 -0.00678 -0.00638 -0.04884
  2241. 23 C1 PY -0.01247 0.00473 -0.03309 0.01500 0.07088
  2242. 24 C1 PZ -0.00667 0.00121 -0.01542 -0.00142 -0.02427
  2243. 25 C7 S -0.01436 0.00577 -0.05285 0.02528 0.13794
  2244. 26 C7 PX -0.00390 -0.00053 -0.01108 -0.01200 -0.12422
  2245. 27 C7 PY 0.00062 -0.00020 -0.00423 -0.00176 -0.01843
  2246. 28 C7 PZ 0.00927 -0.00687 0.00168 -0.01960 -0.06836
  2247. 29 C8 S 0.01549 -0.01022 0.01639 -0.02093 -0.06783
  2248. 30 C8 PX -0.00474 -0.00228 -0.02691 -0.00900 -0.06883
  2249. 31 C8 PY -0.01369 0.00572 -0.00643 0.00122 -0.02165
  2250. 32 C8 PZ 0.00852 -0.00549 0.01250 -0.02175 -0.10322
  2251. 33 O1 S 0.00116 -0.00009 -0.00042 0.01373 0.18094
  2252. 34 O1 PX 0.00205 -0.00044 0.00166 0.01852 0.26662
  2253. 35 O1 PY -0.00139 -0.00030 0.00298 -0.02561 -0.31149
  2254. 36 O1 PZ 0.00056 -0.00039 0.00169 -0.00585 -0.06471
  2255. 37 C4 S -0.04340 -0.00254 -0.21981 -0.01569 -0.02745
  2256. 38 C4 PX -0.01380 -0.00757 -0.06618 -0.01792 -0.10751
  2257. 39 C4 PY 0.00607 0.01204 0.10883 0.02394 0.04555
  2258. 40 C4 PZ 0.02083 -0.00914 0.01870 -0.02421 -0.05677
  2259. 41 C9 S 0.03096 -0.00097 0.03813 0.00763 0.01917
  2260. 42 C9 PX -0.01462 -0.00224 -0.07717 0.00733 0.03328
  2261. 43 C9 PY 0.01848 0.01244 0.23887 0.01138 0.00315
  2262. 44 C9 PZ 0.02452 -0.00629 0.11757 -0.00767 0.01609
  2263. 45 O2 S -0.00007 -0.00666 -0.01838 -0.01021 -0.00526
  2264. 46 O2 PX 0.00837 0.00292 0.02842 0.00235 -0.01334
  2265. 47 O2 PY -0.00836 0.00739 -0.05909 0.01471 0.00440
  2266. 48 O2 PZ -0.01519 -0.00051 -0.03418 -0.01065 -0.02248
  2267. 49 N2 S 0.00530 0.00211 0.16956 -0.01434 -0.00157
  2268. 50 N2 PX 0.00408 0.01815 0.02490 0.02005 -0.01295
  2269. 51 N2 PY -0.02189 0.00781 0.02840 0.00693 -0.01037
  2270. 52 N2 PZ -0.00117 -0.00693 0.16667 -0.03830 -0.00561
  2271. 53 C10 S -0.01139 0.00953 0.31829 -0.06122 -0.00200
  2272. 54 C10 PX 0.01137 -0.02735 0.10625 -0.03999 0.00990
  2273. 55 C10 PY 0.03118 -0.00452 -0.12450 0.06339 -0.00097
  2274. 56 C10 PZ -0.01745 -0.04933 -0.25635 -0.04826 0.00778
  2275. 57 C11 S 0.10836 -0.01319 -0.28636 0.15140 -0.00432
  2276. 58 C11 PX 0.02386 0.02677 0.09982 0.02315 -0.00584
  2277. 59 C11 PY -0.05769 0.01756 -0.11032 0.01653 -0.00243
  2278. 60 C11 PZ -0.04473 -0.01931 -0.08395 -0.00689 -0.00113
  2279. 61 C12 S 0.03469 -0.08700 -0.34006 -0.09478 0.00838
  2280. 62 C12 PX 0.01150 0.05458 0.02766 0.02792 -0.00674
  2281. 63 C12 PY -0.00500 0.02602 0.08135 0.03109 -0.00927
  2282. 64 C12 PZ -0.04274 0.04481 -0.18939 0.09570 -0.00551
  2283. 65 C13 S -0.10220 0.21640 0.11628 0.25411 -0.02570
  2284. 66 C13 PX 0.00259 -0.10138 0.01565 -0.07591 0.00876
  2285. 67 C13 PY 0.08272 -0.10549 0.11656 -0.08518 0.00842
  2286. 68 C13 PZ -0.02242 -0.02545 0.02204 -0.01263 0.00453
  2287. 69 C14 S 0.18276 -0.35692 0.05219 -0.12653 0.01685
  2288. 70 C14 PX 0.06082 0.21570 -0.02267 0.03213 -0.00606
  2289. 71 C14 PY -0.01518 -0.04782 0.00218 -0.14857 0.01138
  2290. 72 C14 PZ -0.03957 -0.03360 -0.00447 0.09047 -0.00593
  2291. 73 C15 S -0.14979 0.13826 -0.00871 -0.08492 -0.00017
  2292. 74 C15 PX 0.06404 0.00407 0.00420 0.01118 -0.00071
  2293. 75 C15 PY -0.02627 0.06364 -0.00518 -0.00445 -0.00213
  2294. 76 C15 PZ 0.01860 -0.13202 0.03091 -0.06518 0.00526
  2295. 77 C16 S -0.09824 0.46129 -0.06247 0.07409 -0.01626
  2296. 78 C16 PX -0.24047 -0.02421 -0.00670 0.06861 -0.00572
  2297. 79 C16 PY 0.15838 0.07988 -0.00557 -0.10579 0.01041
  2298. 80 C16 PZ 0.26118 0.10491 0.00261 0.12872 -0.01307
  2299. 81 C17 S 0.04974 -0.29606 0.03062 -0.11809 0.01612
  2300. 82 C17 PX 0.21041 0.05070 0.00175 0.00560 0.00026
  2301. 83 C17 PY -0.16032 -0.16719 0.01791 -0.09667 0.01319
  2302. 84 C17 PZ -0.29179 -0.01082 -0.01520 0.06246 -0.00687
  2303. 85 C18 S 0.04676 -0.29129 0.05356 0.27909 -0.02466
  2304. 86 C18 PX 0.20105 0.00392 0.00542 -0.12160 0.01607
  2305. 87 C18 PY -0.18221 0.03006 -0.00821 -0.05764 0.00489
  2306. 88 C18 PZ -0.23131 -0.16486 0.00381 -0.06477 0.01092
  2307. 89 C19 S -0.02645 0.16133 -0.03321 -0.43879 0.04845
  2308. 90 C19 PX -0.20795 0.01814 -0.01597 -0.04343 0.00325
  2309. 91 C19 PY 0.14669 0.12458 -0.00872 0.08329 -0.01312
  2310. 92 C19 PZ 0.25262 0.06690 -0.00190 -0.08134 0.00972
  2311. 93 C20 S 0.00610 -0.07552 0.01629 0.37684 -0.04586
  2312. 94 C20 PX 0.20191 0.06804 -0.00277 0.00530 -0.00113
  2313. 95 C20 PY -0.17949 -0.03128 0.00241 0.12204 -0.01383
  2314. 96 C20 PZ -0.26748 -0.06393 -0.00804 -0.08352 0.00974
  2315. 97 N3 S -0.01229 0.07471 -0.00645 -0.03719 0.00518
  2316. 98 N3 PX -0.22551 0.03360 -0.01063 0.11076 -0.01331
  2317. 99 N3 PY 0.15685 0.16631 -0.01221 -0.02639 0.00341
  2318. 100 N3 PZ 0.26997 0.05860 0.00410 0.10750 -0.01382
  2319. 101 H12 S 0.00518 -0.00339 0.01609 -0.02839 -0.25164
  2320. 102 H11 S 0.00179 -0.00120 0.00748 -0.00613 -0.01656
  2321. 103 H10 S 0.00010 0.00031 -0.00189 0.00910 0.09159
  2322. 104 H9 S -0.00378 0.00191 -0.01133 0.02307 0.24602
  2323. 105 H6 S 0.00109 -0.00059 0.00565 -0.00121 0.02460
  2324. 106 H5 S -0.00163 0.00081 -0.00060 0.01512 0.20239
  2325. 107 H3 S -0.00102 0.00060 -0.00791 0.00865 0.07135
  2326. 108 H4 S 0.00351 -0.00159 0.00646 -0.01178 -0.12915
  2327. 109 H1 S -0.00197 -0.00076 -0.01852 -0.00667 -0.06122
  2328. 110 H2 S 0.00263 -0.00006 0.00557 0.00240 0.02947
  2329. 111 H14 S 0.00355 -0.00365 0.01244 -0.02379 -0.17323
  2330. 112 H16 S -0.00244 -0.00180 -0.02041 -0.01142 -0.07413
  2331. 113 H13 S -0.00028 0.00649 0.01699 0.02037 0.11906
  2332. 114 H8 S 0.01452 -0.00070 0.11739 0.00345 -0.04972
  2333. 115 H21 S -0.04374 0.06717 0.21667 0.06462 -0.00236
  2334. 116 H7 S -0.00716 0.01140 -0.24281 0.05432 -0.00314
  2335. 117 H17 S 0.02141 0.01565 0.19889 0.04090 0.12591
  2336. 118 H15 S 0.00340 0.00123 0.02928 0.00363 0.02645
  2337. 119 H22 S -0.07940 0.04439 0.31105 -0.11117 0.00204
  2338. 120 H23 S 0.06593 -0.14099 0.00118 0.06401 0.00139
  2339. 121 H24 S -0.02182 0.17546 -0.01487 -0.00144 -0.00185
  2340. 122 H19 S 0.03908 -0.16452 -0.13266 -0.17059 0.02026
  2341. 123 H20 S -0.01399 0.10826 -0.01946 -0.26838 0.03250
  2342. 124 H25 S 0.02247 -0.13009 0.02059 0.25398 -0.02693
  2343. 125 H18 S -0.01245 0.13710 -0.03165 -0.19669 0.01927
  2344. MO: 81 82 83 84 85
  2345. Eigenvalues: 0.11345 0.11464 0.11527 0.11820 0.11872
  2346. (ev): 3.08715 3.11962 3.13660 3.21647 3.23058
  2347.  
  2348. A A A A A
  2349. 1 C3 S 0.37259 0.04419 -0.10709 0.02734 -0.16995
  2350. 2 C3 PX -0.03167 -0.07981 0.11604 -0.00223 -0.07383
  2351. 3 C3 PY -0.09537 0.00161 0.00984 -0.00037 0.04549
  2352. 4 C3 PZ -0.15281 -0.00048 0.02144 -0.01440 0.10375
  2353. 5 C5 S -0.13686 0.07631 -0.09074 -0.04687 0.22899
  2354. 6 C5 PX -0.06634 -0.00712 0.03065 -0.02175 0.10377
  2355. 7 C5 PY 0.16932 0.06190 -0.09842 0.02446 -0.02258
  2356. 8 C5 PZ 0.15814 -0.00617 -0.00724 0.01717 -0.06027
  2357. 9 C6 S 0.31948 -0.02207 -0.00091 0.02743 -0.09416
  2358. 10 C6 PX 0.04653 -0.02094 0.05741 -0.03343 0.17426
  2359. 11 C6 PY 0.09569 -0.02046 0.04363 0.04095 -0.11389
  2360. 12 C6 PZ 0.08119 -0.02545 0.02357 0.01628 -0.09909
  2361. 13 C2 S -0.25952 0.00514 0.03369 -0.04105 0.27332
  2362. 14 C2 PX 0.13553 -0.03770 0.05224 0.01054 -0.04769
  2363. 15 C2 PY -0.10585 -0.00467 0.01701 0.01878 -0.02047
  2364. 16 C2 PZ -0.14441 -0.02436 0.05834 -0.00636 0.06702
  2365. 17 N1 S -0.06207 0.00324 -0.01284 0.01110 -0.07715
  2366. 18 N1 PX 0.20333 -0.02256 0.03481 -0.00402 0.05012
  2367. 19 N1 PY 0.05277 -0.02079 0.02138 0.03450 -0.14998
  2368. 20 N1 PZ 0.01952 0.01283 -0.01997 0.01561 -0.02267
  2369. 21 C1 S -0.13179 0.03124 -0.01455 0.10935 -0.15261
  2370. 22 C1 PX 0.06215 -0.07368 0.14428 0.02123 0.00081
  2371. 23 C1 PY 0.17041 -0.01771 0.02707 -0.01333 0.12796
  2372. 24 C1 PZ 0.07198 -0.05494 0.08881 -0.04043 0.05234
  2373. 25 C7 S 0.22163 -0.00322 -0.00005 -0.00790 0.21065
  2374. 26 C7 PX 0.03382 -0.08974 0.21869 0.05800 0.07798
  2375. 27 C7 PY 0.10607 -0.03922 0.03840 -0.06516 0.03152
  2376. 28 C7 PZ -0.07764 -0.07404 0.07552 -0.05058 -0.17692
  2377. 29 C8 S -0.18565 0.01908 -0.01651 0.15712 -0.35209
  2378. 30 C8 PX 0.05082 -0.10869 0.24070 0.08774 0.04117
  2379. 31 C8 PY 0.07585 -0.04318 0.02858 -0.16980 0.15744
  2380. 32 C8 PZ -0.08997 -0.08621 0.10484 -0.08587 -0.12721
  2381. 33 O1 S -0.07755 -0.04268 0.06628 -0.00272 -0.01837
  2382. 34 O1 PX -0.19284 -0.06873 0.12031 -0.00972 0.02857
  2383. 35 O1 PY 0.05654 0.06216 -0.08274 -0.00659 0.09314
  2384. 36 O1 PZ 0.01011 0.01013 -0.01422 -0.00159 0.00634
  2385. 37 C4 S -0.01216 -0.11306 -0.05748 -0.33369 0.01570
  2386. 38 C4 PX -0.01114 -0.13311 0.32087 0.19849 -0.02771
  2387. 39 C4 PY 0.22303 0.00729 0.07666 -0.07110 0.38353
  2388. 40 C4 PZ 0.02282 -0.17643 0.14018 -0.29545 -0.04205
  2389. 41 C9 S 0.07516 -0.02142 0.02058 -0.10374 0.08306
  2390. 42 C9 PX -0.01319 0.05968 -0.11262 0.01924 0.01317
  2391. 43 C9 PY 0.03495 0.03117 0.06060 0.00050 0.03761
  2392. 44 C9 PZ 0.01525 0.00869 -0.02230 -0.04445 -0.00206
  2393. 45 O2 S -0.02045 -0.00859 -0.01093 0.01177 -0.03235
  2394. 46 O2 PX 0.02518 -0.02528 0.06691 -0.00681 0.02780
  2395. 47 O2 PY 0.01451 0.00941 -0.00180 -0.00649 0.03140
  2396. 48 O2 PZ -0.04931 -0.02249 0.00305 0.01793 -0.07756
  2397. 49 N2 S -0.00002 -0.01904 0.01059 -0.02943 -0.02448
  2398. 50 N2 PX 0.00018 0.01210 0.05117 0.01892 -0.00100
  2399. 51 N2 PY -0.02418 0.04276 0.01881 0.09938 -0.00269
  2400. 52 N2 PZ 0.00763 -0.06942 0.00903 -0.07426 -0.02798
  2401. 53 C10 S -0.00684 -0.06178 -0.01888 -0.03762 -0.03195
  2402. 54 C10 PX 0.00508 -0.03486 -0.03138 -0.03425 -0.00657
  2403. 55 C10 PY -0.00837 0.13564 0.04516 0.07833 0.02679
  2404. 56 C10 PZ 0.01021 -0.10852 -0.06680 -0.03482 0.00374
  2405. 57 C11 S -0.00484 0.28597 0.12658 0.11168 0.04538
  2406. 58 C11 PX -0.00120 0.04473 0.04138 -0.01287 -0.01125
  2407. 59 C11 PY -0.00555 -0.00327 -0.01010 0.04192 0.01247
  2408. 60 C11 PZ -0.00175 -0.00651 -0.00480 0.03103 0.01106
  2409. 61 C12 S -0.00080 -0.14267 -0.09146 -0.00067 -0.00925
  2410. 62 C12 PX -0.00447 0.01102 0.01378 0.01234 -0.00282
  2411. 63 C12 PY -0.02571 0.05686 0.01944 0.02828 -0.02852
  2412. 64 C12 PZ 0.00837 0.05495 0.03560 -0.01051 0.01939
  2413. 65 C13 S -0.01246 0.19295 0.11591 -0.01396 -0.00049
  2414. 66 C13 PX 0.00025 -0.02457 -0.02135 0.00074 -0.00447
  2415. 67 C13 PY -0.00185 0.01530 0.00046 0.04090 0.00622
  2416. 68 C13 PZ 0.00700 0.02576 0.01307 0.00228 0.01109
  2417. 69 C14 S 0.00881 0.04066 0.02172 -0.04585 -0.03019
  2418. 70 C14 PX -0.00143 -0.04951 -0.02384 0.01419 0.00931
  2419. 71 C14 PY -0.00650 -0.10733 -0.07605 0.07168 0.00719
  2420. 72 C14 PZ -0.00132 0.14181 0.08149 -0.03049 -0.01714
  2421. 73 C15 S -0.00491 -0.23782 -0.13179 0.05358 0.02602
  2422. 74 C15 PX -0.00070 0.02954 0.01518 0.02075 0.00563
  2423. 75 C15 PY 0.00259 -0.07919 -0.03507 -0.02881 -0.00252
  2424. 76 C15 PZ 0.00590 -0.07129 -0.02832 -0.07518 -0.03301
  2425. 77 C16 S -0.01454 -0.12602 -0.07118 0.05553 0.00049
  2426. 78 C16 PX -0.00298 0.05432 0.02930 -0.00115 0.00798
  2427. 79 C16 PY 0.00371 -0.07849 -0.05674 0.11889 0.07297
  2428. 80 C16 PZ 0.00278 0.01344 0.02676 -0.10038 -0.03310
  2429. 81 C17 S 0.00695 -0.06446 -0.06155 0.20566 0.12321
  2430. 82 C17 PX 0.00393 0.02473 0.02132 -0.05181 -0.01333
  2431. 83 C17 PY 0.00484 0.09251 0.05026 -0.05518 -0.02198
  2432. 84 C17 PZ -0.00534 0.02129 0.01030 0.00945 -0.00199
  2433. 85 C18 S 0.00028 0.06847 0.06174 -0.15131 -0.05385
  2434. 86 C18 PX 0.01016 0.07145 0.03681 0.00582 0.02423
  2435. 87 C18 PY -0.00329 -0.01925 -0.02203 0.06901 0.03009
  2436. 88 C18 PZ 0.00503 0.11800 0.06268 -0.02648 -0.00634
  2437. 89 C19 S 0.01386 0.12333 0.04390 0.08898 0.05702
  2438. 90 C19 PX -0.00291 -0.02686 -0.02421 0.06313 0.02190
  2439. 91 C19 PY -0.00767 -0.15022 -0.08807 0.09748 0.03663
  2440. 92 C19 PZ 0.00668 0.03691 0.02268 -0.02473 -0.00272
  2441. 93 C20 S -0.01988 -0.29657 -0.16633 0.15753 0.05430
  2442. 94 C20 PX 0.00089 -0.02517 -0.01289 0.01205 0.00813
  2443. 95 C20 PY -0.00573 0.00224 0.01140 -0.07514 -0.04585
  2444. 96 C20 PZ 0.00085 0.02190 0.00043 0.06574 0.03171
  2445. 97 N3 S 0.00372 0.12153 0.08067 -0.14809 -0.06954
  2446. 98 N3 PX -0.00699 -0.00285 0.00474 -0.03948 -0.03112
  2447. 99 N3 PY 0.00432 0.10782 0.07569 -0.15073 -0.06848
  2448. 100 N3 PZ -0.00413 -0.12259 -0.06731 0.06104 0.02671
  2449. 101 H12 S -0.09735 0.00979 0.01428 0.01765 -0.02918
  2450. 102 H11 S -0.18309 -0.00121 0.01790 -0.03277 0.10016
  2451. 103 H10 S 0.07675 -0.01651 0.01142 0.03806 -0.15776
  2452. 104 H9 S 0.03166 -0.07081 0.10985 0.01078 -0.05315
  2453. 105 H6 S -0.16955 0.00075 0.01730 -0.00786 0.08555
  2454. 106 H5 S -0.17176 -0.04095 0.07627 -0.01909 0.06533
  2455. 107 H3 S 0.15121 -0.02981 0.02774 0.02043 -0.14039
  2456. 108 H4 S 0.07665 0.04104 -0.08741 0.02301 -0.15478
  2457. 109 H1 S 0.12068 -0.08627 0.12698 -0.08109 0.08905
  2458. 110 H2 S -0.05681 0.05575 -0.13417 -0.08033 0.05723
  2459. 111 H14 S -0.06091 -0.09501 0.20714 0.03182 -0.04936
  2460. 112 H16 S 0.05372 -0.14240 0.23298 -0.08062 0.10058
  2461. 113 H13 S 0.04119 0.09979 -0.23609 -0.15470 0.12265
  2462. 114 H8 S 0.06823 -0.02486 0.31384 0.37835 0.08603
  2463. 115 H21 S 0.01814 0.06566 0.05986 -0.03347 0.02145
  2464. 116 H7 S -0.01544 0.09766 0.01080 0.10934 0.04117
  2465. 117 H17 S 0.06183 0.25550 -0.20157 0.28241 0.13228
  2466. 118 H15 S -0.08291 0.09448 -0.17474 -0.01750 -0.04605
  2467. 119 H22 S 0.00298 -0.23246 -0.09919 -0.10113 -0.04259
  2468. 120 H23 S 0.00437 0.18535 0.10093 -0.05800 -0.02497
  2469. 121 H24 S -0.00174 0.07893 0.06213 -0.18114 -0.10785
  2470. 122 H19 S 0.01770 -0.13771 -0.07996 -0.00092 0.01003
  2471. 123 H20 S 0.01431 0.24211 0.14039 -0.15835 -0.06261
  2472. 124 H25 S -0.00585 -0.04293 -0.00680 -0.07735 -0.04339
  2473. 125 H18 S 0.00335 0.01242 -0.00316 0.04177 0.00618
  2474. MO: 86 87 88 89 90
  2475. Eigenvalues: 0.12005 0.12209 0.12451 0.12670 0.12857
  2476. (ev): 3.26680 3.32234 3.38811 3.44758 3.49860
  2477.  
  2478. A A A A A
  2479. 1 C3 S 0.03149 -0.01732 0.18042 -0.07352 0.09539
  2480. 2 C3 PX 0.03332 -0.03278 0.23287 0.06761 0.10611
  2481. 3 C3 PY -0.01468 0.01365 -0.13033 0.03602 -0.12408
  2482. 4 C3 PZ -0.02267 0.01282 -0.02525 0.01793 0.00522
  2483. 5 C5 S -0.04994 0.02738 0.21338 -0.06878 0.03024
  2484. 6 C5 PX -0.01501 -0.00042 0.14614 0.08588 0.07945
  2485. 7 C5 PY -0.01310 0.01935 -0.24086 0.02102 -0.08968
  2486. 8 C5 PZ 0.00551 0.00247 -0.04203 -0.03001 -0.00700
  2487. 9 C6 S 0.00560 0.00984 -0.15548 -0.07666 -0.20654
  2488. 10 C6 PX -0.02851 0.00330 0.24341 0.10574 0.06962
  2489. 11 C6 PY 0.02270 -0.01658 -0.22027 0.25471 -0.01678
  2490. 12 C6 PZ 0.02285 -0.01353 -0.02876 -0.02170 0.08718
  2491. 13 C2 S -0.06269 0.04027 -0.12857 -0.03182 -0.23403
  2492. 14 C2 PX 0.01301 -0.01383 0.19339 0.08977 0.05838
  2493. 15 C2 PY -0.00497 0.01219 -0.22957 0.07306 -0.13938
  2494. 16 C2 PZ -0.01229 0.00409 -0.03158 0.12245 0.07485
  2495. 17 N1 S 0.01616 -0.00608 -0.03880 -0.00925 -0.02926
  2496. 18 N1 PX -0.01198 0.00440 0.04103 0.07487 -0.09668
  2497. 19 N1 PY 0.02970 -0.01557 -0.04749 0.10175 0.06709
  2498. 20 N1 PZ -0.00294 0.00559 -0.05844 0.00806 0.10123
  2499. 21 C1 S -0.01117 0.02573 -0.20798 0.07087 0.31370
  2500. 22 C1 PX 0.00069 -0.00586 0.05301 0.22812 -0.14969
  2501. 23 C1 PY -0.03670 0.02598 -0.05877 0.07914 0.03960
  2502. 24 C1 PZ 0.01617 -0.02620 0.11292 0.09603 -0.14039
  2503. 25 C7 S -0.07942 0.07131 0.03660 -0.15778 -0.13247
  2504. 26 C7 PX -0.03538 0.01870 -0.02161 0.23934 0.00267
  2505. 27 C7 PY 0.03238 -0.04113 0.07663 0.12992 -0.11469
  2506. 28 C7 PZ 0.08939 -0.06823 0.10937 0.02989 -0.17340
  2507. 29 C8 S 0.01840 0.01307 0.17116 0.03009 -0.19725
  2508. 30 C8 PX -0.05173 0.04926 -0.02885 -0.06163 0.00543
  2509. 31 C8 PY 0.05902 -0.08162 -0.10219 0.15241 0.15597
  2510. 32 C8 PZ 0.10300 -0.09027 0.01993 -0.00329 -0.01507
  2511. 33 O1 S 0.01134 -0.01091 0.04086 0.02137 0.01389
  2512. 34 O1 PX 0.00434 -0.00906 0.02065 0.08609 -0.01179
  2513. 35 O1 PY -0.02914 0.02038 -0.01982 0.02173 -0.01295
  2514. 36 O1 PZ -0.00110 -0.00014 0.01590 0.00783 0.00638
  2515. 37 C4 S 0.14331 -0.10043 -0.07718 0.03603 0.07258
  2516. 38 C4 PX -0.09415 0.09727 -0.05403 -0.30986 0.09857
  2517. 39 C4 PY -0.04454 -0.02329 -0.15749 0.10015 0.21845
  2518. 40 C4 PZ 0.17889 -0.14949 -0.07450 -0.19841 0.03143
  2519. 41 C9 S 0.04548 -0.04061 -0.04050 -0.00105 0.02884
  2520. 42 C9 PX -0.02761 0.03029 0.02232 0.10653 -0.01598
  2521. 43 C9 PY 0.03578 -0.07920 -0.01523 -0.02192 0.01375
  2522. 44 C9 PZ 0.03300 -0.05245 0.00893 0.01715 -0.02536
  2523. 45 O2 S -0.00677 0.00843 0.01396 -0.00257 -0.01626
  2524. 46 O2 PX 0.00814 -0.00968 -0.02426 -0.04467 0.02657
  2525. 47 O2 PY -0.00267 0.01497 -0.01239 0.01656 0.01811
  2526. 48 O2 PZ -0.00372 0.01383 0.02434 -0.02848 -0.02979
  2527. 49 N2 S 0.02760 -0.03150 0.00568 -0.02181 -0.01733
  2528. 50 N2 PX 0.02205 -0.01061 -0.00515 -0.03191 0.00726
  2529. 51 N2 PY -0.04029 0.00378 0.00849 0.00798 0.01296
  2530. 52 N2 PZ 0.01292 -0.03957 -0.00353 -0.04063 -0.01752
  2531. 53 C10 S -0.04887 -0.05305 0.00294 -0.00970 -0.01003
  2532. 54 C10 PX -0.01447 -0.00610 0.00130 0.00944 -0.00479
  2533. 55 C10 PY 0.04683 -0.08338 0.00184 0.00853 0.00242
  2534. 56 C10 PZ -0.06815 0.14429 -0.00349 0.01813 0.01022
  2535. 57 C11 S 0.09474 -0.23201 -0.00337 -0.01434 -0.00479
  2536. 58 C11 PX 0.00292 -0.09392 -0.00205 -0.02180 -0.00922
  2537. 59 C11 PY 0.03121 0.10878 0.00427 0.01753 0.01143
  2538. 60 C11 PZ 0.00324 0.01377 -0.00040 0.00213 0.00539
  2539. 61 C12 S -0.10454 0.14755 0.00644 0.02390 0.00458
  2540. 62 C12 PX -0.00734 -0.02146 0.00013 -0.00434 0.00124
  2541. 63 C12 PY 0.03779 -0.03496 0.01600 -0.00178 -0.02089
  2542. 64 C12 PZ 0.09092 0.07324 -0.00551 -0.00664 0.00272
  2543. 65 C13 S 0.26860 0.06615 0.00567 -0.02188 -0.01950
  2544. 66 C13 PX -0.02713 -0.00816 0.00263 0.00433 -0.00318
  2545. 67 C13 PY -0.02835 -0.13553 0.00079 -0.00312 -0.00363
  2546. 68 C13 PZ -0.03162 -0.07284 -0.00747 -0.00234 0.00796
  2547. 69 C14 S -0.19916 -0.16438 -0.00382 -0.00371 -0.00119
  2548. 70 C14 PX 0.01713 0.01123 -0.00133 -0.00034 0.00208
  2549. 71 C14 PY -0.11581 -0.10877 0.00375 0.01295 0.00371
  2550. 72 C14 PZ -0.01124 -0.11968 -0.00221 -0.01912 -0.01142
  2551. 73 C15 S 0.07091 0.26606 0.00639 0.03028 0.01788
  2552. 74 C15 PX -0.00279 -0.05977 -0.00086 -0.00309 0.00131
  2553. 75 C15 PY 0.02168 0.15305 0.00061 0.00991 0.00710
  2554. 76 C15 PZ -0.13727 0.06672 -0.00130 0.00936 0.00700
  2555. 77 C16 S -0.11994 -0.15308 -0.00067 -0.00299 -0.00205
  2556. 78 C16 PX 0.14325 0.14181 0.00418 0.00477 0.00117
  2557. 79 C16 PY 0.23942 0.08563 0.00020 0.00202 0.00251
  2558. 80 C16 PZ 0.00323 0.18578 0.00160 0.00858 0.00572
  2559. 81 C17 S 0.38793 0.02678 -0.00271 -0.01089 -0.00356
  2560. 82 C17 PX 0.03899 0.14731 0.00246 0.00933 0.00521
  2561. 83 C17 PY 0.00355 0.10299 0.00396 0.01110 0.00418
  2562. 84 C17 PZ -0.00510 -0.04194 0.00003 -0.00455 -0.00274
  2563. 85 C18 S 0.04771 0.33191 0.00777 0.02166 0.00944
  2564. 86 C18 PX 0.15867 0.09388 -0.00073 -0.00356 -0.00083
  2565. 87 C18 PY 0.09446 0.00467 0.00256 0.00284 -0.00026
  2566. 88 C18 PZ 0.02582 -0.01093 -0.00138 -0.00765 -0.00373
  2567. 89 C19 S 0.19389 -0.04408 -0.00214 -0.01110 -0.00553
  2568. 90 C19 PX -0.00634 -0.12496 -0.00286 -0.00954 -0.00422
  2569. 91 C19 PY 0.01202 -0.09994 -0.00163 -0.00370 -0.00158
  2570. 92 C19 PZ 0.01310 0.02569 -0.00172 -0.00288 -0.00009
  2571. 93 C20 S -0.00818 -0.17876 -0.00309 -0.00798 -0.00355
  2572. 94 C20 PX 0.01156 -0.01279 -0.00157 -0.00348 -0.00081
  2573. 95 C20 PY -0.12522 0.04602 0.00322 0.01068 0.00439
  2574. 96 C20 PZ 0.06807 -0.09009 -0.00280 -0.01161 -0.00540
  2575. 97 N3 S -0.11669 0.13553 0.00456 0.01449 0.00604
  2576. 98 N3 PX -0.10976 -0.03139 0.00098 0.00168 0.00002
  2577. 99 N3 PY -0.11122 0.14432 0.00402 0.01368 0.00606
  2578. 100 N3 PZ 0.01518 -0.05874 -0.00248 -0.00502 -0.00145
  2579. 101 H12 S 0.01057 -0.01483 -0.09245 0.25981 0.11758
  2580. 102 H11 S -0.00875 -0.00591 0.25054 -0.03703 0.23687
  2581. 103 H10 S 0.02909 -0.01148 -0.26713 0.05141 -0.08515
  2582. 104 H9 S 0.01938 -0.01917 -0.00198 0.13588 0.04770
  2583. 105 H6 S -0.02313 0.02022 -0.23569 0.01857 -0.16287
  2584. 106 H5 S -0.00424 -0.00390 0.01276 0.00784 0.05324
  2585. 107 H3 S 0.03762 -0.03172 0.21466 0.10030 0.29408
  2586. 108 H4 S 0.03109 -0.01367 -0.08488 -0.08141 0.10442
  2587. 109 H1 S 0.02915 -0.04321 0.24397 0.10031 -0.40752
  2588. 110 H2 S 0.01368 -0.01378 0.09815 -0.29048 -0.08181
  2589. 111 H14 S 0.02722 -0.03755 -0.02548 0.33212 0.04438
  2590. 112 H16 S 0.02814 -0.03049 -0.09792 -0.11385 0.09182
  2591. 113 H13 S 0.03540 -0.04268 -0.05366 -0.00560 0.07317
  2592. 114 H8 S -0.19872 0.15198 -0.03327 -0.23812 0.08962
  2593. 115 H21 S 0.06241 -0.07522 -0.01646 -0.02113 0.01000
  2594. 116 H7 S -0.02651 0.02842 -0.00377 0.04122 0.03524
  2595. 117 H17 S -0.17217 0.10715 0.08737 0.28470 -0.06787
  2596. 118 H15 S 0.01872 -0.01936 -0.08177 -0.02052 0.19417
  2597. 119 H22 S -0.04929 0.20640 0.00498 0.01037 0.00056
  2598. 120 H23 S -0.05075 -0.17896 -0.00422 -0.02231 -0.01666
  2599. 121 H24 S -0.35431 -0.03781 0.00238 0.01138 0.00373
  2600. 122 H19 S -0.22673 -0.05966 -0.01176 0.01655 0.02483
  2601. 123 H20 S -0.05274 0.14498 0.00272 0.00786 0.00372
  2602. 124 H25 S -0.14447 0.00784 -0.00085 0.00150 0.00192
  2603. 125 H18 S -0.14170 -0.28839 -0.00841 -0.02196 -0.00912
  2604. MO: 91 92 93 94 95
  2605. Eigenvalues: 0.13302 0.13378 0.13483 0.13667 0.13897
  2606. (ev): 3.61953 3.64021 3.66886 3.71908 3.78169
  2607.  
  2608. A A A A A
  2609. 1 C3 S -0.14935 0.07478 0.11646 0.12832 -0.09354
  2610. 2 C3 PX -0.09064 0.04456 0.08216 -0.00740 -0.03219
  2611. 3 C3 PY -0.06612 0.00746 -0.01310 0.01437 -0.28178
  2612. 4 C3 PZ -0.03297 0.00263 0.00796 -0.14091 0.06020
  2613. 5 C5 S -0.13628 0.00899 -0.04146 -0.17999 0.01444
  2614. 6 C5 PX 0.04139 -0.03565 -0.05158 0.03562 -0.21336
  2615. 7 C5 PY 0.06042 -0.03198 -0.04364 -0.05489 -0.04641
  2616. 8 C5 PZ 0.01135 -0.02068 -0.06393 0.08666 -0.17713
  2617. 9 C6 S -0.13775 0.06764 0.10148 -0.09744 0.04768
  2618. 10 C6 PX -0.02253 -0.01228 -0.01236 -0.04975 -0.11430
  2619. 11 C6 PY 0.10344 -0.03270 0.00795 -0.14696 0.01558
  2620. 12 C6 PZ 0.17034 -0.05483 -0.08340 0.33789 -0.17547
  2621. 13 C2 S -0.14880 0.07882 0.14884 0.03277 -0.11403
  2622. 14 C2 PX -0.24291 0.08176 0.13158 -0.17967 -0.12943
  2623. 15 C2 PY -0.03036 -0.01592 -0.05816 -0.02749 -0.17406
  2624. 16 C2 PZ 0.08555 -0.08577 -0.15239 -0.39009 0.11078
  2625. 17 N1 S -0.02774 0.00581 -0.01022 0.00008 -0.00318
  2626. 18 N1 PX -0.06896 0.02678 0.06276 -0.09919 -0.07130
  2627. 19 N1 PY 0.01816 -0.04963 -0.12388 -0.09944 -0.09747
  2628. 20 N1 PZ 0.05037 -0.04012 -0.07265 -0.03845 -0.05237
  2629. 21 C1 S -0.26872 0.01571 -0.11798 0.03531 -0.04600
  2630. 22 C1 PX -0.21045 0.02912 -0.06158 0.06458 -0.01522
  2631. 23 C1 PY 0.15496 -0.10889 -0.14780 -0.16714 -0.27461
  2632. 24 C1 PZ 0.16100 -0.04617 -0.06656 0.07196 0.10859
  2633. 25 C7 S 0.01113 -0.12780 -0.36087 -0.09021 -0.07700
  2634. 26 C7 PX -0.11442 -0.00603 -0.09286 0.14667 0.11859
  2635. 27 C7 PY 0.29940 -0.03419 0.14817 -0.14233 -0.20548
  2636. 28 C7 PZ 0.06719 -0.01772 -0.07103 0.02157 0.02988
  2637. 29 C8 S 0.13856 -0.02166 0.09300 -0.11829 -0.17260
  2638. 30 C8 PX -0.04085 -0.02623 -0.08521 0.02334 0.00663
  2639. 31 C8 PY 0.20112 0.05518 0.30165 0.00929 -0.04462
  2640. 32 C8 PZ 0.04969 0.04529 0.08227 0.07463 0.12177
  2641. 33 O1 S -0.01304 0.01157 0.02320 0.00904 0.00904
  2642. 34 O1 PX -0.02640 0.00266 0.00482 -0.08695 -0.03955
  2643. 35 O1 PY -0.00327 -0.02666 -0.05610 -0.11267 -0.06444
  2644. 36 O1 PZ 0.00588 -0.00292 -0.00243 -0.00602 0.00369
  2645. 37 C4 S -0.01354 0.01197 0.03436 0.00579 -0.01344
  2646. 38 C4 PX 0.07855 0.00560 0.12751 -0.08880 -0.05720
  2647. 39 C4 PY 0.12551 0.05049 0.20083 0.05598 0.04180
  2648. 40 C4 PZ -0.03135 0.01981 -0.05372 -0.09896 -0.10507
  2649. 41 C9 S -0.00342 -0.00431 -0.00963 -0.01119 -0.02210
  2650. 42 C9 PX -0.01045 -0.01322 -0.00367 0.04086 0.03615
  2651. 43 C9 PY 0.02490 0.04488 0.00996 0.00131 0.01387
  2652. 44 C9 PZ -0.00382 0.01959 -0.02918 -0.00625 -0.01003
  2653. 45 O2 S -0.00108 -0.00024 -0.00490 -0.00613 -0.00782
  2654. 46 O2 PX 0.00927 0.00462 0.01334 -0.00975 -0.00629
  2655. 47 O2 PY 0.00358 -0.01392 0.01613 0.00674 0.00305
  2656. 48 O2 PZ -0.00904 -0.00609 -0.01439 -0.01656 -0.01700
  2657. 49 N2 S -0.01003 0.00601 -0.02496 -0.01047 -0.00931
  2658. 50 N2 PX 0.00433 0.00117 0.00955 0.00071 0.01102
  2659. 51 N2 PY 0.03821 0.03498 0.04916 0.01900 0.03346
  2660. 52 N2 PZ -0.01397 0.01494 -0.04792 -0.04392 -0.06264
  2661. 53 C10 S 0.00586 0.05235 -0.03179 -0.01834 -0.02503
  2662. 54 C10 PX -0.00956 -0.00366 -0.01189 0.00680 0.00993
  2663. 55 C10 PY 0.02568 0.05523 0.01213 0.01124 0.02487
  2664. 56 C10 PZ -0.01537 -0.08044 0.02229 -0.00799 -0.02903
  2665. 57 C11 S 0.02884 0.12093 -0.03249 -0.00439 0.00848
  2666. 58 C11 PX -0.00492 0.03385 -0.03827 -0.01783 -0.02496
  2667. 59 C11 PY 0.00312 -0.06669 0.06199 0.02973 0.04279
  2668. 60 C11 PZ 0.01520 0.02073 0.01295 -0.00119 0.00085
  2669. 61 C12 S 0.00159 -0.03400 0.02155 -0.00163 -0.01506
  2670. 62 C12 PX 0.01328 0.04745 -0.01050 -0.00257 0.00038
  2671. 63 C12 PY 0.00429 0.01050 -0.00158 -0.00708 -0.01059
  2672. 64 C12 PZ -0.02742 -0.10350 0.02204 -0.00402 -0.01532
  2673. 65 C13 S -0.04759 -0.16045 0.02626 -0.00981 -0.02572
  2674. 66 C13 PX -0.00772 -0.03832 0.01479 0.00404 0.00297
  2675. 67 C13 PY 0.02353 0.08800 -0.01599 0.00290 0.01499
  2676. 68 C13 PZ 0.00728 0.03585 -0.00914 0.00589 0.01650
  2677. 69 C14 S 0.00029 0.01147 -0.00746 -0.00237 -0.00631
  2678. 70 C14 PX 0.01623 0.08091 -0.03150 -0.00812 -0.00736
  2679. 71 C14 PY 0.06077 0.22086 -0.04443 0.00511 0.02761
  2680. 72 C14 PZ -0.01905 -0.02114 -0.02510 -0.01776 -0.03231
  2681. 73 C15 S 0.02311 -0.01155 0.05857 0.02810 0.04863
  2682. 74 C15 PX 0.02258 0.08542 -0.01683 0.00302 0.01843
  2683. 75 C15 PY -0.00846 -0.06781 0.03377 0.00548 0.00277
  2684. 76 C15 PZ -0.01625 -0.08903 0.03368 0.00402 -0.00669
  2685. 77 C16 S 0.01792 0.08693 -0.03162 -0.00677 -0.00497
  2686. 78 C16 PX 0.01567 0.05659 -0.01239 -0.00016 0.00823
  2687. 79 C16 PY 0.01256 0.04561 -0.00865 0.00215 0.01028
  2688. 80 C16 PZ -0.00691 -0.04602 0.02026 0.00406 0.00371
  2689. 81 C17 S -0.02202 -0.08235 0.02131 0.00277 0.00497
  2690. 82 C17 PX 0.01293 0.03383 0.00008 0.00401 0.01151
  2691. 83 C17 PY 0.03089 0.11060 -0.02270 0.00193 0.00973
  2692. 84 C17 PZ -0.00469 -0.01366 0.00103 -0.00185 -0.00079
  2693. 85 C18 S 0.04855 0.18495 -0.04870 -0.00513 -0.00141
  2694. 86 C18 PX -0.01422 -0.04728 0.00664 -0.00272 -0.00801
  2695. 87 C18 PY 0.05181 0.24025 -0.08382 -0.01598 -0.01529
  2696. 88 C18 PZ -0.03744 -0.15581 0.04594 0.00550 0.00217
  2697. 89 C19 S 0.01326 0.11005 -0.06234 -0.02094 -0.03630
  2698. 90 C19 PX -0.04082 -0.18562 0.06567 0.01402 0.02165
  2699. 91 C19 PY 0.01675 0.09133 -0.03806 -0.00922 -0.01304
  2700. 92 C19 PZ -0.04698 -0.22592 0.08400 0.01855 0.02621
  2701. 93 C20 S 0.00355 0.03983 -0.02463 -0.00826 -0.01534
  2702. 94 C20 PX -0.02990 -0.14134 0.05182 0.01129 0.01752
  2703. 95 C20 PY 0.01732 0.04013 0.00590 0.00862 0.02186
  2704. 96 C20 PZ -0.03079 -0.11651 0.02899 0.00152 -0.00193
  2705. 97 N3 S 0.03181 0.11289 -0.02413 0.00023 0.00594
  2706. 98 N3 PX 0.00538 0.01932 -0.00438 -0.00048 0.00065
  2707. 99 N3 PY 0.02911 0.10686 -0.02571 -0.00176 0.00114
  2708. 100 N3 PZ -0.01906 -0.07759 0.02240 0.00292 0.00146
  2709. 101 H12 S 0.17906 -0.08815 -0.10155 -0.10168 -0.04428
  2710. 102 H11 S 0.14587 -0.07048 -0.12969 0.34501 -0.22118
  2711. 103 H10 S 0.08119 0.01116 0.07761 0.00266 0.16788
  2712. 104 H9 S 0.11915 -0.03866 -0.02349 0.13665 -0.22192
  2713. 105 H6 S 0.11815 -0.05911 -0.11103 0.04296 -0.08991
  2714. 106 H5 S 0.15388 -0.04764 -0.04680 -0.07252 0.31940
  2715. 107 H3 S 0.08033 -0.07471 -0.13209 -0.34723 0.19493
  2716. 108 H4 S 0.28608 -0.10858 -0.19509 0.21184 0.18338
  2717. 109 H1 S 0.15702 -0.00188 0.04160 0.09507 0.16875
  2718. 110 H2 S 0.29070 -0.00026 0.17419 -0.04610 0.09806
  2719. 111 H14 S -0.06496 0.07645 0.19228 0.15391 0.08944
  2720. 112 H16 S -0.14039 0.01686 -0.13914 0.13077 0.20053
  2721. 113 H13 S -0.12262 0.02231 -0.08648 0.05527 0.11835
  2722. 114 H8 S 0.11371 0.00447 0.13225 -0.05689 -0.02470
  2723. 115 H21 S -0.01107 0.00518 -0.01884 0.00439 0.01607
  2724. 116 H7 S 0.03345 0.00824 0.07168 0.04687 0.06769
  2725. 117 H17 S 0.02191 -0.01565 -0.01221 0.11021 0.10355
  2726. 118 H15 S 0.08279 0.08819 0.37373 -0.08773 -0.11008
  2727. 119 H22 S -0.03514 -0.13118 0.03119 0.01197 0.00518
  2728. 120 H23 S -0.03812 -0.06260 -0.03346 -0.02463 -0.05326
  2729. 121 H24 S 0.02776 0.10733 -0.02858 -0.00282 -0.00613
  2730. 122 H19 S 0.04264 0.15685 -0.03257 0.00966 0.02720
  2731. 123 H20 S -0.01948 -0.12757 0.06318 0.01898 0.03500
  2732. 124 H25 S -0.07150 -0.37243 0.15215 0.03826 0.05911
  2733. 125 H18 S -0.09349 -0.39648 0.12342 0.01923 0.01456
  2734. MO: 96 97 98 99 100
  2735. Eigenvalues: 0.14205 0.14309 0.14485 0.14646 0.14800
  2736. (ev): 3.86529 3.89362 3.94147 3.98532 4.02723
  2737.  
  2738. A A A A A
  2739. 1 C3 S -0.00553 0.15067 0.00070 -0.08987 0.06299
  2740. 2 C3 PX 0.00556 0.05464 -0.00849 0.07956 -0.04364
  2741. 3 C3 PY 0.06861 0.01526 -0.03583 0.17731 0.02573
  2742. 4 C3 PZ -0.01437 0.16334 0.00949 -0.21492 0.15756
  2743. 5 C5 S 0.02713 -0.22060 -0.01241 0.05129 0.00528
  2744. 6 C5 PX 0.03234 0.11145 -0.01133 0.22789 -0.14134
  2745. 7 C5 PY 0.00729 0.11809 0.00061 -0.01364 0.02465
  2746. 8 C5 PZ 0.04473 -0.18803 -0.01741 0.10213 0.02023
  2747. 9 C6 S 0.00930 -0.20831 -0.00706 0.05010 -0.01258
  2748. 10 C6 PX 0.01276 0.02067 -0.00180 0.08599 -0.07553
  2749. 11 C6 PY -0.00488 0.26077 -0.00068 0.09312 -0.07125
  2750. 12 C6 PZ 0.00060 0.05948 0.00735 -0.12285 0.10267
  2751. 13 C2 S -0.00966 0.15383 0.00608 -0.14063 0.07431
  2752. 14 C2 PX 0.02086 0.18544 -0.01046 -0.03120 0.06235
  2753. 15 C2 PY 0.04242 -0.00553 -0.01601 0.02295 0.05375
  2754. 16 C2 PZ 0.02461 -0.00697 -0.00876 0.00251 0.08378
  2755. 17 N1 S 0.00861 -0.00713 -0.00428 0.00179 0.01961
  2756. 18 N1 PX 0.01353 -0.03564 -0.00507 0.14080 -0.10579
  2757. 19 N1 PY 0.05093 -0.06437 -0.02286 0.11455 0.02587
  2758. 20 N1 PZ 0.01390 -0.01860 -0.00587 -0.01922 0.03625
  2759. 21 C1 S 0.02093 -0.10133 -0.00061 -0.01496 0.03341
  2760. 22 C1 PX 0.02098 -0.14530 -0.00188 0.07145 -0.04004
  2761. 23 C1 PY 0.02824 -0.11440 0.00212 -0.23302 0.13996
  2762. 24 C1 PZ -0.00014 0.02996 -0.00490 0.10243 -0.02820
  2763. 25 C7 S 0.03097 0.08509 0.00257 -0.10623 0.07921
  2764. 26 C7 PX -0.04434 -0.00952 0.03032 -0.13749 -0.00514
  2765. 27 C7 PY 0.00560 -0.11089 -0.00604 -0.13170 0.07232
  2766. 28 C7 PZ 0.04226 -0.04060 -0.03207 -0.03356 0.15975
  2767. 29 C8 S 0.00847 -0.12563 -0.05137 -0.12964 0.06544
  2768. 30 C8 PX -0.02861 -0.02943 0.01058 -0.20394 0.06087
  2769. 31 C8 PY -0.01882 -0.19349 0.01206 -0.09124 0.07005
  2770. 32 C8 PZ 0.02115 0.02766 -0.01487 0.10876 0.06807
  2771. 33 O1 S -0.00070 -0.00697 -0.00208 0.01373 -0.00606
  2772. 34 O1 PX 0.02221 -0.01339 -0.01402 0.09959 -0.02075
  2773. 35 O1 PY 0.02193 0.00858 -0.00666 0.07082 -0.02246
  2774. 36 O1 PZ -0.00059 0.00832 -0.00014 0.03032 -0.02999
  2775. 37 C4 S -0.01011 -0.04115 -0.01168 -0.04064 -0.00722
  2776. 38 C4 PX -0.01231 0.03025 -0.01898 0.13080 -0.09924
  2777. 39 C4 PY -0.01863 -0.08618 0.06243 -0.00328 0.02484
  2778. 40 C4 PZ 0.06882 -0.00332 0.00192 0.02165 0.06812
  2779. 41 C9 S -0.01094 -0.01833 -0.06705 -0.01399 0.06147
  2780. 42 C9 PX -0.02412 -0.00438 -0.04157 -0.02906 -0.00506
  2781. 43 C9 PY 0.08990 -0.00494 -0.00676 0.05702 0.12522
  2782. 44 C9 PZ 0.04424 -0.00547 0.11127 -0.00501 0.03489
  2783. 45 O2 S -0.00156 0.00141 0.06928 -0.00532 -0.02365
  2784. 46 O2 PX 0.00182 -0.00116 -0.03021 0.02056 0.02822
  2785. 47 O2 PY -0.02565 -0.00855 -0.11340 -0.01292 0.00683
  2786. 48 O2 PZ 0.00016 0.00953 0.05844 -0.01997 -0.07237
  2787. 49 N2 S 0.02107 0.00409 0.03939 0.00630 0.02125
  2788. 50 N2 PX -0.00238 0.00649 -0.13960 0.05478 0.09512
  2789. 51 N2 PY 0.05969 0.00037 0.05992 0.03992 0.00760
  2790. 52 N2 PZ 0.03074 -0.00574 0.35055 -0.10219 -0.19741
  2791. 53 C10 S 0.06107 -0.00200 0.14771 -0.09707 -0.19183
  2792. 54 C10 PX 0.00535 0.00357 -0.12326 0.00840 0.04635
  2793. 55 C10 PY 0.11337 -0.00089 0.08926 0.06772 0.14416
  2794. 56 C10 PZ -0.12496 -0.00844 0.10381 -0.07585 -0.18863
  2795. 57 C11 S 0.16407 0.00249 0.06363 0.00261 0.04156
  2796. 58 C11 PX -0.02497 0.00184 -0.05064 -0.07647 -0.14572
  2797. 59 C11 PY -0.05700 0.00059 -0.08296 0.16750 0.30590
  2798. 60 C11 PZ 0.08326 -0.00446 0.22887 0.00604 0.00123
  2799. 61 C12 S -0.11142 -0.00628 0.17359 -0.01378 -0.08416
  2800. 62 C12 PX 0.03963 0.00114 -0.00112 -0.02241 -0.04617
  2801. 63 C12 PY -0.00770 -0.00419 0.27530 0.03647 0.04326
  2802. 64 C12 PZ -0.12013 -0.00423 0.00871 0.02404 0.03880
  2803. 65 C13 S -0.16194 -0.00597 0.12528 0.04806 0.06822
  2804. 66 C13 PX -0.03052 -0.00167 0.07464 0.04478 0.07831
  2805. 67 C13 PY 0.09248 -0.00029 0.15550 0.10018 0.22357
  2806. 68 C13 PZ 0.10734 0.00573 -0.22114 -0.04077 -0.03771
  2807. 69 C14 S -0.08737 -0.00330 0.05969 0.05820 0.10125
  2808. 70 C14 PX 0.07464 0.00252 -0.05339 -0.09474 -0.17327
  2809. 71 C14 PY 0.24711 0.00558 0.07844 0.00690 0.05507
  2810. 72 C14 PZ -0.10702 -0.00167 -0.02971 -0.07003 -0.15311
  2811. 73 C15 S 0.17181 0.00115 0.10401 0.09630 0.19919
  2812. 74 C15 PX 0.18186 0.00490 0.00484 0.00419 0.05259
  2813. 75 C15 PY -0.02030 -0.00340 0.07503 0.02203 0.02833
  2814. 76 C15 PZ -0.15182 -0.00582 0.03138 0.03371 0.02191
  2815. 77 C16 S 0.05487 0.00180 -0.01128 -0.05374 -0.09732
  2816. 78 C16 PX 0.16126 0.00481 -0.03653 -0.08126 -0.13413
  2817. 79 C16 PY 0.11135 0.00313 -0.01162 -0.01745 -0.00708
  2818. 80 C16 PZ 0.02243 0.00075 -0.04498 -0.03728 -0.07726
  2819. 81 C17 S 0.07143 0.00231 -0.02522 -0.03283 -0.04840
  2820. 82 C17 PX 0.11579 0.00303 -0.01347 -0.03644 -0.05465
  2821. 83 C17 PY 0.04432 0.00070 0.03981 0.04702 0.10692
  2822. 84 C17 PZ 0.07194 0.00218 -0.02133 -0.06679 -0.12509
  2823. 85 C18 S 0.01954 0.00081 -0.02015 -0.01710 -0.03159
  2824. 86 C18 PX -0.03615 -0.00043 -0.03628 -0.03070 -0.06755
  2825. 87 C18 PY -0.00461 0.00059 -0.00204 -0.02900 -0.05065
  2826. 88 C18 PZ -0.00641 -0.00018 -0.01494 -0.01191 -0.02946
  2827. 89 C19 S -0.21063 -0.00452 -0.02931 -0.00206 -0.03276
  2828. 90 C19 PX 0.15992 0.00384 0.00801 -0.03052 -0.03649
  2829. 91 C19 PY -0.06603 -0.00140 0.00182 0.00639 0.00719
  2830. 92 C19 PZ 0.15653 0.00359 -0.00168 -0.02414 -0.02782
  2831. 93 C20 S -0.11206 -0.00262 -0.00159 0.01929 0.02278
  2832. 94 C20 PX 0.14094 0.00353 -0.00664 -0.04372 -0.06821
  2833. 95 C20 PY 0.17265 0.00400 0.02815 -0.01069 0.00726
  2834. 96 C20 PZ 0.00078 0.00025 -0.01812 -0.02881 -0.06030
  2835. 97 N3 S 0.04343 0.00085 0.01571 0.00978 0.02678
  2836. 98 N3 PX 0.02381 0.00060 0.00058 -0.01605 -0.03069
  2837. 99 N3 PY 0.01499 0.00027 0.00180 -0.00031 0.00070
  2838. 100 N3 PZ 0.00043 0.00007 -0.00900 -0.00780 -0.01726
  2839. 101 H12 S 0.00261 0.36622 -0.00051 0.07765 -0.05422
  2840. 102 H11 S 0.00381 0.06667 0.00823 -0.12306 0.08211
  2841. 103 H10 S -0.05525 0.29763 0.02315 -0.17515 0.03546
  2842. 104 H9 S 0.01917 0.20908 -0.00582 0.19346 -0.13004
  2843. 105 H6 S 0.03877 -0.23676 -0.01802 0.24706 -0.12572
  2844. 106 H5 S -0.06193 -0.10314 0.03251 -0.11016 -0.06078
  2845. 107 H3 S 0.00947 -0.04530 -0.00524 0.06098 0.00998
  2846. 108 H4 S -0.01923 -0.25683 0.00893 0.09486 -0.10411
  2847. 109 H1 S -0.01106 0.05034 -0.00703 0.16286 -0.08709
  2848. 110 H2 S -0.03616 0.22351 -0.00089 -0.01026 -0.00687
  2849. 111 H14 S -0.05718 -0.14586 0.02356 -0.10656 -0.03078
  2850. 112 H16 S 0.00387 0.12869 0.02711 0.06565 0.02937
  2851. 113 H13 S 0.03189 0.15553 0.02111 0.28491 -0.09824
  2852. 114 H8 S -0.01416 0.02257 0.01146 0.10841 -0.06717
  2853. 115 H21 S 0.08146 0.00946 -0.40668 -0.03676 -0.00154
  2854. 116 H7 S -0.00102 0.00164 -0.28498 0.09618 0.15763
  2855. 117 H17 S -0.03520 -0.01078 0.03568 -0.06163 0.01201
  2856. 118 H15 S -0.02365 -0.05963 0.00233 0.11029 -0.13322
  2857. 119 H22 S -0.19911 0.00254 -0.24880 0.04602 0.06683
  2858. 120 H23 S -0.28475 -0.00474 -0.08769 -0.07582 -0.19115
  2859. 121 H24 S -0.14602 -0.00468 0.06191 0.10644 0.18867
  2860. 122 H19 S 0.18753 0.00948 -0.32953 -0.10560 -0.15825
  2861. 123 H20 S 0.27331 0.00656 0.00793 -0.05599 -0.07246
  2862. 124 H25 S 0.35755 0.00802 0.02191 -0.03371 -0.01973
  2863. 125 H18 S -0.01796 -0.00146 0.02492 0.04024 0.06869
  2864. MO: 101 102 103 104 105
  2865. Eigenvalues: 0.15268 0.15323 0.15673 0.15733 0.16222
  2866. (ev): 4.15460 4.16958 4.26477 4.28118 4.41411
  2867.  
  2868. A A A A A
  2869. 1 C3 S 0.02374 -0.03540 0.07927 -0.01303 -0.08620
  2870. 2 C3 PX -0.04397 0.08632 0.22258 -0.03009 -0.00363
  2871. 3 C3 PY -0.15161 -0.22977 0.26100 -0.06463 -0.17664
  2872. 4 C3 PZ 0.11946 -0.24723 -0.14432 0.00841 -0.32448
  2873. 5 C5 S -0.02968 -0.02279 0.05804 -0.00781 0.08441
  2874. 6 C5 PX -0.14928 0.13941 -0.20274 0.02689 -0.35491
  2875. 7 C5 PY -0.01166 -0.08452 -0.18844 0.02095 -0.05999
  2876. 8 C5 PZ -0.13173 -0.25987 -0.27732 0.01876 0.23925
  2877. 9 C6 S -0.10011 -0.05223 -0.08848 0.00518 -0.02366
  2878. 10 C6 PX 0.01964 0.15699 0.10167 -0.00197 0.01347
  2879. 11 C6 PY -0.02613 0.08376 0.06348 -0.00655 0.25478
  2880. 12 C6 PZ 0.07729 -0.25072 -0.20722 0.01878 0.23694
  2881. 13 C2 S 0.04210 -0.02698 -0.05900 0.01042 0.02106
  2882. 14 C2 PX -0.03964 -0.06039 -0.04582 0.00742 0.29703
  2883. 15 C2 PY 0.04675 -0.10453 -0.05565 0.01057 0.00086
  2884. 16 C2 PZ -0.02600 -0.32896 -0.19915 0.00347 -0.14951
  2885. 17 N1 S 0.01654 -0.05266 -0.07969 0.01004 -0.01908
  2886. 18 N1 PX -0.07658 0.12607 -0.06635 0.01423 0.00317
  2887. 19 N1 PY -0.01224 -0.15677 0.03420 -0.01142 0.00788
  2888. 20 N1 PZ -0.03512 0.02222 0.20539 -0.02606 0.02399
  2889. 21 C1 S 0.07176 -0.00351 0.10205 -0.01046 -0.03737
  2890. 22 C1 PX 0.37287 -0.00234 -0.07093 0.02920 -0.06711
  2891. 23 C1 PY 0.05986 0.12771 0.12292 0.01274 0.07058
  2892. 24 C1 PZ 0.14975 -0.15494 0.09058 -0.02197 0.00059
  2893. 25 C7 S 0.03394 0.09930 0.09546 -0.00274 -0.01101
  2894. 26 C7 PX -0.11961 0.07613 -0.11010 0.00266 0.02357
  2895. 27 C7 PY -0.00601 0.05180 -0.02087 0.02480 0.10701
  2896. 28 C7 PZ -0.02268 -0.17217 0.24163 -0.03825 -0.02944
  2897. 29 C8 S 0.02384 0.06708 0.00503 -0.00827 -0.05533
  2898. 30 C8 PX -0.33604 0.12686 -0.03216 -0.00429 -0.06207
  2899. 31 C8 PY 0.02532 -0.11593 0.18258 -0.02956 -0.12395
  2900. 32 C8 PZ -0.18177 -0.22838 0.13663 -0.01873 0.08803
  2901. 33 O1 S -0.00230 0.01388 0.10074 -0.01435 0.01160
  2902. 34 O1 PX -0.05802 -0.02656 0.15662 -0.02818 0.01492
  2903. 35 O1 PY -0.05557 -0.02197 -0.15936 0.01964 -0.03532
  2904. 36 O1 PZ -0.00799 0.06728 0.04280 -0.00231 0.00311
  2905. 37 C4 S 0.00406 0.00015 0.01828 -0.02030 -0.03390
  2906. 38 C4 PX 0.21211 -0.06664 0.01107 0.00025 0.02124
  2907. 39 C4 PY 0.02280 -0.11723 0.13666 -0.00091 -0.06177
  2908. 40 C4 PZ 0.11389 0.14205 -0.07872 0.05039 -0.01822
  2909. 41 C9 S 0.00612 0.06155 -0.01467 0.07991 -0.02283
  2910. 42 C9 PX -0.05494 -0.01836 0.01254 -0.02170 -0.00205
  2911. 43 C9 PY 0.01842 0.02640 0.00298 -0.01231 -0.00397
  2912. 44 C9 PZ -0.01618 0.01816 -0.00479 0.00053 0.00185
  2913. 45 O2 S -0.00277 -0.01155 0.00287 0.00242 0.00456
  2914. 46 O2 PX 0.02031 0.01251 0.00036 0.03542 -0.00536
  2915. 47 O2 PY 0.00044 0.01235 -0.00310 0.00052 -0.01072
  2916. 48 O2 PZ 0.00338 -0.01682 -0.01103 -0.06173 0.01291
  2917. 49 N2 S 0.00111 0.02001 -0.01153 0.00386 0.00123
  2918. 50 N2 PX 0.01390 0.03006 -0.00474 0.10253 0.00047
  2919. 51 N2 PY 0.01089 -0.06282 0.03476 -0.10536 0.01064
  2920. 52 N2 PZ 0.00764 -0.02806 -0.01240 -0.17576 -0.00158
  2921. 53 C10 S -0.00375 -0.05970 0.01859 -0.08283 0.00170
  2922. 54 C10 PX -0.00688 0.02888 -0.01051 0.05704 -0.00183
  2923. 55 C10 PY 0.00518 0.04352 -0.01931 -0.04649 0.00143
  2924. 56 C10 PZ 0.00007 -0.07533 0.02103 -0.13477 0.00131
  2925. 57 C11 S 0.00161 0.03410 -0.01815 -0.00750 -0.00117
  2926. 58 C11 PX -0.00885 -0.04131 0.02915 0.15652 -0.00223
  2927. 59 C11 PY 0.00769 0.07147 -0.01586 0.08365 0.00113
  2928. 60 C11 PZ 0.01265 0.00085 -0.02461 -0.29445 0.00255
  2929. 61 C12 S -0.01423 -0.07218 0.06005 0.19852 -0.00152
  2930. 62 C12 PX -0.00119 -0.02092 0.01356 0.02511 0.00129
  2931. 63 C12 PY -0.01252 -0.01254 0.03021 0.18406 -0.00180
  2932. 64 C12 PZ 0.01112 0.02880 -0.03291 -0.14653 -0.00163
  2933. 65 C13 S 0.00333 0.02068 -0.01286 -0.02755 -0.00182
  2934. 66 C13 PX -0.00272 0.01739 0.00183 0.07375 -0.00262
  2935. 67 C13 PY 0.00482 0.09304 -0.03990 0.02753 -0.00735
  2936. 68 C13 PZ 0.01122 0.01874 -0.03849 -0.23229 0.00596
  2937. 69 C14 S 0.00478 0.03031 -0.01506 -0.03279 -0.00172
  2938. 70 C14 PX -0.00630 -0.05391 0.02609 0.02812 0.00126
  2939. 71 C14 PY -0.00983 0.02652 0.00888 0.19707 -0.00541
  2940. 72 C14 PZ -0.00511 -0.05495 0.02554 0.02092 0.00170
  2941. 73 C15 S 0.01240 0.06669 -0.04242 -0.16785 0.00143
  2942. 74 C15 PX 0.00524 0.04829 -0.03568 -0.08725 0.00049
  2943. 75 C15 PY 0.00944 0.00719 -0.02023 -0.18964 0.00241
  2944. 76 C15 PZ 0.00944 -0.01606 -0.00464 -0.18576 0.00436
  2945. 77 C16 S -0.00718 -0.03345 0.02364 0.08211 -0.00023
  2946. 78 C16 PX -0.00697 -0.03660 0.01839 0.03576 0.00209
  2947. 79 C16 PY -0.00350 0.01262 -0.00094 0.08713 -0.00453
  2948. 80 C16 PZ 0.00164 -0.03008 0.00498 -0.10083 0.00570
  2949. 81 C17 S -0.00308 -0.00782 0.00567 0.04283 -0.00127
  2950. 82 C17 PX -0.00432 -0.01454 0.01158 0.05277 -0.00066
  2951. 83 C17 PY 0.00115 0.04587 -0.01768 0.05524 -0.00518
  2952. 84 C17 PZ -0.00606 -0.04470 0.02456 0.03168 0.00241
  2953. 85 C18 S 0.00005 -0.01145 0.00272 -0.03214 0.00238
  2954. 86 C18 PX -0.00042 -0.02551 0.00902 -0.02457 0.00172
  2955. 87 C18 PY -0.00757 -0.01634 0.02179 0.15126 -0.00478
  2956. 88 C18 PZ 0.00248 -0.01175 -0.00307 -0.08690 0.00396
  2957. 89 C19 S 0.00291 -0.01925 0.00234 -0.07003 0.00297
  2958. 90 C19 PX -0.00609 -0.00487 0.01139 0.10883 -0.00368
  2959. 91 C19 PY -0.00142 0.00169 0.00456 0.06156 -0.00339
  2960. 92 C19 PZ -0.00269 -0.00365 0.00379 0.02836 -0.00037
  2961. 93 C20 S 0.00241 0.00360 -0.00418 -0.02761 0.00031
  2962. 94 C20 PX -0.00684 -0.02099 0.02032 0.10745 -0.00252
  2963. 95 C20 PY -0.00678 0.01069 0.00981 0.16016 -0.00649
  2964. 96 C20 PZ -0.00148 -0.02381 0.01033 -0.01341 0.00218
  2965. 97 N3 S -0.00027 0.01173 -0.00371 0.01877 -0.00118
  2966. 98 N3 PX -0.00196 -0.01250 0.00785 0.01496 0.00052
  2967. 99 N3 PY 0.00036 -0.00011 -0.00108 -0.01549 0.00088
  2968. 100 N3 PZ -0.00067 -0.00782 0.00464 0.00712 0.00008
  2969. 101 H12 S 0.05368 0.09684 0.11725 -0.00877 0.22107
  2970. 102 H11 S 0.12241 -0.11009 -0.07088 0.01141 0.09923
  2971. 103 H10 S 0.14241 0.11338 0.13017 -0.00732 -0.15760
  2972. 104 H9 S -0.13096 0.11116 -0.20963 0.02563 -0.31819
  2973. 105 H6 S -0.13582 0.08330 0.06810 -0.00996 0.22557
  2974. 106 H5 S 0.11959 0.22950 -0.24343 0.05944 0.20592
  2975. 107 H3 S -0.07419 -0.17401 -0.08153 -0.00686 -0.05292
  2976. 108 H4 S 0.03269 0.10922 0.09212 -0.01118 -0.23958
  2977. 109 H1 S 0.18644 -0.13113 -0.04442 -0.00331 -0.02517
  2978. 110 H2 S -0.36468 -0.03363 -0.03886 -0.01997 0.05409
  2979. 111 H14 S -0.12305 0.02325 -0.18519 0.01419 0.02267
  2980. 112 H16 S -0.31128 -0.09644 0.03545 -0.00168 0.08744
  2981. 113 H13 S 0.24724 -0.12803 -0.00694 0.01569 0.11783
  2982. 114 H8 S 0.14615 -0.08661 0.04638 0.00330 0.01361
  2983. 115 H21 S 0.02231 0.06228 -0.07580 -0.33923 0.00413
  2984. 116 H7 S 0.00144 -0.00482 0.02578 0.10147 0.00260
  2985. 117 H17 S -0.14981 -0.07840 0.06725 -0.02346 0.00109
  2986. 118 H15 S 0.05947 0.04525 -0.17630 0.03338 0.03765
  2987. 119 H22 S -0.00842 0.00031 0.02571 0.26564 -0.00087
  2988. 120 H23 S -0.01462 -0.08809 0.06161 0.21462 -0.00175
  2989. 121 H24 S 0.00917 0.05992 -0.03312 -0.06418 -0.00211
  2990. 122 H19 S 0.00557 -0.02849 -0.01020 -0.17724 0.00790
  2991. 123 H20 S -0.01014 -0.01632 0.02363 0.16880 -0.00463
  2992. 124 H25 S -0.00647 0.00651 0.00578 0.10130 -0.00298
  2993. 125 H18 S 0.00686 0.02114 -0.02101 -0.12047 0.00312
  2994. MO: 106 107 108 109 110
  2995. Eigenvalues: 0.16454 0.16621 0.16795 0.16940 0.17070
  2996. (ev): 4.47750 4.52269 4.57005 4.60970 4.64485
  2997.  
  2998. A A A A A
  2999. 1 C3 S 0.02351 -0.07727 -0.02066 0.00728 -0.00065
  3000. 2 C3 PX 0.05347 -0.19023 0.00580 -0.00575 0.00928
  3001. 3 C3 PY -0.33477 -0.11792 0.02354 0.02918 0.02137
  3002. 4 C3 PZ 0.13486 -0.31772 -0.12251 -0.03593 0.00422
  3003. 5 C5 S 0.04750 -0.06686 0.00388 -0.00726 0.00107
  3004. 6 C5 PX 0.22173 0.13728 -0.02219 0.07223 -0.02570
  3005. 7 C5 PY -0.07749 0.23247 0.02069 0.01307 -0.00835
  3006. 8 C5 PZ 0.23669 -0.26782 0.12562 -0.01071 0.02204
  3007. 9 C6 S 0.02721 -0.04667 -0.01968 0.03770 -0.00403
  3008. 10 C6 PX -0.13543 0.04268 -0.08936 -0.04595 0.00011
  3009. 11 C6 PY 0.14919 -0.25762 0.10840 -0.06367 0.03084
  3010. 12 C6 PZ -0.12834 0.00613 0.06599 -0.05693 0.02066
  3011. 13 C2 S 0.05226 -0.02701 -0.00557 0.00318 -0.00041
  3012. 14 C2 PX -0.01966 0.28581 0.12165 0.00703 -0.00751
  3013. 15 C2 PY 0.17009 -0.02786 -0.07738 -0.05444 -0.01567
  3014. 16 C2 PZ -0.18432 0.03788 0.01035 -0.00677 0.00977
  3015. 17 N1 S 0.07330 0.05625 0.00894 -0.00748 -0.00607
  3016. 18 N1 PX -0.01342 -0.01348 -0.05815 -0.01388 0.00122
  3017. 19 N1 PY 0.01069 0.02687 -0.02298 -0.04757 -0.00778
  3018. 20 N1 PZ 0.02732 -0.08875 -0.03686 0.03638 -0.00942
  3019. 21 C1 S 0.06432 0.04776 0.05353 -0.02945 0.00146
  3020. 22 C1 PX 0.03587 0.10756 -0.06899 -0.23329 0.00708
  3021. 23 C1 PY 0.02095 -0.03536 -0.32796 0.10279 -0.05147
  3022. 24 C1 PZ -0.10373 -0.11544 0.05247 -0.15033 0.02799
  3023. 25 C7 S 0.05654 0.00225 0.06321 0.02097 0.01178
  3024. 26 C7 PX -0.14864 -0.15094 0.09063 0.41404 -0.00204
  3025. 27 C7 PY -0.03540 -0.03425 -0.43650 0.11360 -0.06875
  3026. 28 C7 PZ 0.30413 0.22616 0.06932 0.24267 -0.06257
  3027. 29 C8 S 0.03579 0.03419 0.10540 -0.01238 0.01141
  3028. 30 C8 PX -0.05043 -0.01117 0.05396 -0.42145 0.06385
  3029. 31 C8 PY 0.17223 0.13642 0.28280 -0.04715 0.01569
  3030. 32 C8 PZ 0.18386 0.17540 -0.38381 -0.08227 -0.09210
  3031. 33 O1 S -0.01292 -0.09153 -0.00305 -0.00672 0.00601
  3032. 34 O1 PX -0.06037 -0.12151 0.01916 -0.00842 0.01233
  3033. 35 O1 PY 0.06696 0.11301 0.02139 0.01291 -0.00796
  3034. 36 O1 PZ -0.04822 0.08987 0.00301 0.00760 -0.00377
  3035. 37 C4 S 0.01205 0.00740 0.09498 -0.02338 -0.00359
  3036. 38 C4 PX 0.00760 -0.00816 0.00320 0.14367 -0.03996
  3037. 39 C4 PY 0.10696 0.07936 0.14696 -0.01086 0.01792
  3038. 40 C4 PZ -0.06767 -0.05776 0.07958 0.05680 0.07356
  3039. 41 C9 S -0.03140 -0.02798 0.06922 -0.01697 0.03586
  3040. 42 C9 PX 0.00836 0.00797 -0.00250 -0.03690 -0.02141
  3041. 43 C9 PY 0.03052 0.03059 -0.01044 0.02692 0.05488
  3042. 44 C9 PZ 0.01017 0.01425 -0.02900 0.00539 0.04336
  3043. 45 O2 S 0.00435 0.00480 -0.01753 0.00531 0.00761
  3044. 46 O2 PX -0.00423 -0.00466 0.01904 0.00684 0.01687
  3045. 47 O2 PY -0.01265 -0.01370 0.04109 -0.01732 -0.02418
  3046. 48 O2 PZ -0.00254 -0.00193 -0.03147 0.00547 -0.03736
  3047. 49 N2 S -0.00734 -0.00503 -0.00335 0.00151 0.01013
  3048. 50 N2 PX -0.00860 -0.00578 -0.00292 0.01229 0.03904
  3049. 51 N2 PY 0.06836 0.06111 -0.05371 0.03478 -0.00158
  3050. 52 N2 PZ -0.00961 -0.01290 0.02334 -0.01214 -0.07287
  3051. 53 C10 S 0.01954 0.01541 -0.00790 0.00341 0.02466
  3052. 54 C10 PX -0.01540 -0.01172 0.00433 -0.00514 0.04837
  3053. 55 C10 PY 0.00439 0.00770 -0.01692 0.01026 0.02855
  3054. 56 C10 PZ 0.01722 0.00852 0.01193 -0.01045 -0.12180
  3055. 57 C11 S -0.01315 -0.00998 0.00143 -0.00064 0.05730
  3056. 58 C11 PX -0.00640 -0.00739 0.00673 -0.00147 0.04865
  3057. 59 C11 PY 0.00039 0.00552 -0.01651 0.01325 -0.02135
  3058. 60 C11 PZ 0.01718 0.01249 0.00605 -0.00732 -0.13673
  3059. 61 C12 S 0.02533 0.02241 -0.01588 0.01561 0.10506
  3060. 62 C12 PX 0.01244 0.01203 -0.01343 0.00984 0.04892
  3061. 63 C12 PY 0.01053 0.01333 -0.02058 0.01681 0.13746
  3062. 64 C12 PZ -0.02475 -0.02710 0.03876 -0.02679 -0.21440
  3063. 65 C13 S -0.01313 -0.01331 0.01760 -0.01132 -0.07401
  3064. 66 C13 PX -0.00706 -0.00573 0.00590 -0.00127 0.03156
  3065. 67 C13 PY -0.04080 -0.03635 0.04179 -0.02172 -0.11814
  3066. 68 C13 PZ -0.00205 -0.00192 -0.00801 -0.00442 -0.06457
  3067. 69 C14 S -0.00703 -0.00597 0.01096 -0.00437 -0.05914
  3068. 70 C14 PX 0.01743 0.01535 -0.01007 0.00752 -0.00902
  3069. 71 C14 PY -0.01399 -0.00933 0.00516 0.00356 0.08981
  3070. 72 C14 PZ 0.01675 0.01501 -0.01336 0.00962 0.03867
  3071. 73 C15 S -0.00453 -0.00198 -0.00421 0.00041 0.03057
  3072. 74 C15 PX -0.01730 -0.01098 -0.01178 0.00761 0.22127
  3073. 75 C15 PY 0.00671 0.00440 0.00111 -0.00427 -0.05713
  3074. 76 C15 PZ 0.02935 0.02620 -0.01355 0.00789 -0.11665
  3075. 77 C16 S 0.01159 0.01171 -0.01044 0.01003 0.03907
  3076. 78 C16 PX 0.01353 0.01452 -0.02536 0.01573 0.16646
  3077. 79 C16 PY -0.02645 -0.02893 0.04068 -0.02735 -0.17497
  3078. 80 C16 PZ 0.02825 0.02960 -0.04361 0.02637 0.19538
  3079. 81 C17 S -0.00558 -0.00636 0.00967 -0.00595 -0.03793
  3080. 82 C17 PX 0.00258 0.00224 -0.00019 0.00129 0.00300
  3081. 83 C17 PY -0.03540 -0.03707 0.04812 -0.03304 -0.19977
  3082. 84 C17 PZ 0.02486 0.02601 -0.03218 0.02371 0.14929
  3083. 85 C18 S 0.01284 0.01430 -0.02257 0.01474 0.11607
  3084. 86 C18 PX 0.01046 0.00832 -0.00351 0.00054 -0.06149
  3085. 87 C18 PY -0.00989 -0.01325 0.03640 -0.01990 -0.27622
  3086. 88 C18 PZ 0.01430 0.01528 -0.02749 0.01487 0.15165
  3087. 89 C19 S 0.01451 0.01417 -0.01774 0.01040 0.05550
  3088. 90 C19 PX -0.01359 -0.01630 0.03126 -0.01985 -0.19688
  3089. 91 C19 PY -0.01397 -0.01768 0.03677 -0.02388 -0.25426
  3090. 92 C19 PZ -0.00107 -0.00091 0.00017 -0.00011 0.00833
  3091. 93 C20 S -0.00107 -0.00183 0.00356 -0.00351 -0.03378
  3092. 94 C20 PX 0.00058 -0.00141 0.01711 -0.00766 -0.17788
  3093. 95 C20 PY -0.02426 -0.02722 0.05015 -0.02968 -0.29440
  3094. 96 C20 PZ 0.01618 0.01672 -0.01993 0.01389 0.06135
  3095. 97 N3 S -0.00759 -0.00745 0.00751 -0.00510 -0.00390
  3096. 98 N3 PX 0.00685 0.00673 -0.00635 0.00455 0.01010
  3097. 99 N3 PY 0.00349 0.00434 -0.01007 0.00612 0.08360
  3098. 100 N3 PZ 0.00319 0.00237 0.00189 -0.00097 -0.05415
  3099. 101 H12 S 0.11755 -0.15755 0.10647 -0.10969 0.02948
  3100. 102 H11 S -0.17328 0.12072 -0.01263 -0.04863 0.00445
  3101. 103 H10 S -0.25932 0.25697 -0.07170 -0.00052 -0.01165
  3102. 104 H9 S 0.16417 0.11458 -0.01054 0.06048 -0.01822
  3103. 105 H6 S -0.21641 0.26361 0.09991 0.02839 0.00197
  3104. 106 H5 S 0.25017 0.13115 -0.00610 -0.02650 -0.01566
  3105. 107 H3 S -0.20925 0.10693 0.06502 0.02059 0.01019
  3106. 108 H4 S 0.00382 -0.20277 -0.08865 -0.00758 0.00544
  3107. 109 H1 S -0.07974 -0.06308 0.07766 -0.16860 0.03215
  3108. 110 H2 S -0.05187 -0.07899 0.11824 0.15375 0.00749
  3109. 111 H14 S -0.18433 -0.12213 -0.08017 0.30367 -0.01998
  3110. 112 H16 S 0.04292 0.06097 -0.33727 -0.20753 -0.03815
  3111. 113 H13 S -0.00342 -0.02464 -0.20726 0.31876 -0.06371
  3112. 114 H8 S 0.03636 0.01850 -0.00642 0.08621 -0.02616
  3113. 115 H21 S -0.02980 -0.03020 0.02878 -0.02817 -0.21223
  3114. 116 H7 S 0.03267 0.03164 -0.02896 0.02107 0.05520
  3115. 117 H17 S 0.05569 0.04895 -0.04340 -0.06730 -0.02059
  3116. 118 H15 S -0.16990 -0.08629 -0.21845 -0.30610 0.01736
  3117. 119 H22 S -0.00570 -0.00237 -0.01015 0.00993 0.05916
  3118. 120 H23 S 0.01564 0.00904 0.01254 -0.00622 -0.18736
  3119. 121 H24 S -0.02531 -0.02566 0.02957 -0.02216 -0.12879
  3120. 122 H19 S 0.01834 0.01695 -0.02748 0.00901 0.01393
  3121. 123 H20 S -0.00759 -0.00969 0.02904 -0.01426 -0.21981
  3122. 124 H25 S -0.01237 -0.01238 0.01646 -0.00976 -0.05963
  3123. 125 H18 S 0.00289 0.00526 -0.02212 0.01101 0.19444
  3124. MO: 111 112 113 114 115
  3125. Eigenvalues: 0.17297 0.17946 0.18045 0.18375 0.18859
  3126. (ev): 4.70676 4.88327 4.91017 4.99999 5.13178
  3127.  
  3128. A A A A A
  3129. 1 C3 S -0.00020 0.00073 0.00150 0.00036 -0.00062
  3130. 2 C3 PX 0.00445 -0.00193 -0.00344 -0.00056 -0.00005
  3131. 3 C3 PY 0.01292 -0.00777 -0.01437 -0.00263 0.00114
  3132. 4 C3 PZ 0.00609 -0.00386 -0.00711 -0.00129 0.00269
  3133. 5 C5 S -0.00013 0.00084 0.00173 0.00041 -0.00033
  3134. 6 C5 PX -0.01450 0.00837 0.01539 0.00276 -0.00353
  3135. 7 C5 PY -0.00503 0.00234 0.00415 0.00067 -0.00064
  3136. 8 C5 PZ 0.00789 -0.00396 -0.00732 -0.00134 -0.00027
  3137. 9 C6 S -0.00041 -0.00031 -0.00066 -0.00018 0.00133
  3138. 10 C6 PX 0.00506 -0.00560 -0.01085 -0.00230 0.00644
  3139. 11 C6 PY 0.01356 -0.00867 -0.01640 -0.00322 0.00189
  3140. 12 C6 PZ 0.01065 -0.00740 -0.01398 -0.00273 0.00322
  3141. 13 C2 S 0.00023 -0.00070 -0.00148 -0.00039 0.00002
  3142. 14 C2 PX -0.00981 0.00770 0.01460 0.00290 -0.00401
  3143. 15 C2 PY -0.00894 0.00779 0.01520 0.00325 0.00037
  3144. 16 C2 PZ 0.00639 -0.00473 -0.00897 -0.00176 0.00172
  3145. 17 N1 S -0.00471 0.00310 0.00570 0.00101 -0.00083
  3146. 18 N1 PX 0.00576 -0.00745 -0.01478 -0.00333 0.00780
  3147. 19 N1 PY -0.00649 0.00750 0.01497 0.00344 -0.00100
  3148. 20 N1 PZ -0.00537 0.00633 0.01273 0.00296 -0.00311
  3149. 21 C1 S -0.00406 0.00374 0.00698 0.00128 -0.00380
  3150. 22 C1 PX 0.00174 -0.00130 -0.00275 -0.00074 0.00038
  3151. 23 C1 PY -0.01481 0.00803 0.01523 0.00292 0.00158
  3152. 24 C1 PZ 0.00950 -0.00048 0.00064 0.00117 -0.00391
  3153. 25 C7 S 0.00641 -0.00808 -0.01621 -0.00373 0.00124
  3154. 26 C7 PX 0.00778 -0.00953 -0.01834 -0.00368 0.00391
  3155. 27 C7 PY -0.01966 0.01253 0.02429 0.00504 0.00523
  3156. 28 C7 PZ -0.04264 0.03032 0.05634 0.01002 -0.00987
  3157. 29 C8 S 0.00663 -0.00442 -0.00768 -0.00028 0.01151
  3158. 30 C8 PX 0.03203 -0.02381 -0.04514 -0.00840 0.00515
  3159. 31 C8 PY -0.01495 0.01405 0.02502 0.00344 -0.02622
  3160. 32 C8 PZ -0.04869 0.04034 0.07765 0.01553 -0.00759
  3161. 33 O1 S 0.00350 -0.00188 -0.00341 -0.00060 0.00048
  3162. 34 O1 PX 0.00642 -0.00349 -0.00638 -0.00113 0.00068
  3163. 35 O1 PY -0.00551 0.00312 0.00568 0.00099 -0.00111
  3164. 36 O1 PZ -0.00210 0.00108 0.00197 0.00034 -0.00035
  3165. 37 C4 S -0.01027 0.01773 0.03706 0.01046 -0.01158
  3166. 38 C4 PX -0.03268 0.04079 0.08138 0.01785 -0.01885
  3167. 39 C4 PY -0.00853 0.00095 -0.00329 -0.00567 -0.03383
  3168. 40 C4 PZ 0.06026 -0.07504 -0.15070 -0.03450 0.03950
  3169. 41 C9 S 0.00071 0.04085 0.08032 0.00759 0.03560
  3170. 42 C9 PX -0.01418 0.02838 0.05853 0.01448 0.02033
  3171. 43 C9 PY 0.08530 -0.13270 -0.26408 -0.05193 0.12288
  3172. 44 C9 PZ 0.04356 -0.09145 -0.18681 -0.04312 -0.03659
  3173. 45 O2 S 0.00155 -0.01550 -0.03300 -0.01091 -0.04338
  3174. 46 O2 PX 0.00582 0.00744 0.01430 -0.00121 0.03225
  3175. 47 O2 PY -0.02287 0.05727 0.11822 0.02892 0.03484
  3176. 48 O2 PZ -0.01908 -0.00447 -0.00756 0.00814 -0.07727
  3177. 49 N2 S 0.01785 -0.00950 -0.01036 -0.00362 0.02491
  3178. 50 N2 PX 0.01660 0.01096 0.01835 -0.00677 0.09263
  3179. 51 N2 PY 0.05643 -0.14977 -0.30243 -0.04887 0.04715
  3180. 52 N2 PZ -0.04215 -0.00601 0.00247 0.03059 -0.22055
  3181. 53 C10 S -0.07149 0.00992 -0.06852 -0.00937 0.07255
  3182. 54 C10 PX -0.00061 0.06010 0.09244 -0.00982 0.15369
  3183. 55 C10 PY 0.06738 -0.11091 -0.18970 -0.02175 -0.23468
  3184. 56 C10 PZ -0.03604 0.02441 0.07931 0.02040 -0.07736
  3185. 57 C11 S -0.05818 0.04238 0.00072 -0.00902 -0.03352
  3186. 58 C11 PX -0.15652 0.08760 0.05464 0.01534 -0.02996
  3187. 59 C11 PY 0.18938 -0.17732 -0.16646 -0.00684 -0.26485
  3188. 60 C11 PZ 0.06859 -0.09919 -0.12836 0.07464 0.27036
  3189. 61 C12 S -0.04031 0.02255 -0.04586 -0.03732 0.10461
  3190. 62 C12 PX -0.01084 -0.01852 -0.08956 -0.01558 0.05427
  3191. 63 C12 PY 0.07259 -0.03419 -0.02333 -0.09585 -0.27023
  3192. 64 C12 PZ 0.09844 0.00881 0.25809 0.04812 -0.26777
  3193. 65 C13 S 0.02162 0.02410 0.09332 -0.00231 -0.06446
  3194. 66 C13 PX -0.04474 0.02967 0.02087 0.02081 0.14073
  3195. 67 C13 PY 0.17622 -0.01635 0.27036 0.08449 -0.16357
  3196. 68 C13 PZ 0.02128 -0.05759 -0.03562 -0.03524 -0.40531
  3197. 69 C14 S 0.20172 0.00047 0.15774 -0.04298 0.03621
  3198. 70 C14 PX 0.14661 -0.09519 0.04159 -0.04104 -0.11722
  3199. 71 C14 PY 0.06349 -0.00809 0.10115 0.05267 -0.05175
  3200. 72 C14 PZ 0.13899 0.01878 0.12806 -0.14670 0.02248
  3201. 73 C15 S -0.00941 0.00988 -0.04498 0.02058 0.06485
  3202. 74 C15 PX 0.05785 0.25263 0.35030 -0.23151 0.01137
  3203. 75 C15 PY -0.00251 0.00068 -0.04760 -0.00467 0.08333
  3204. 76 C15 PZ 0.38126 -0.15705 0.03167 -0.09820 0.01790
  3205. 77 C16 S 0.16086 -0.00219 0.01215 0.17620 -0.03515
  3206. 78 C16 PX -0.06088 0.00639 -0.01178 -0.15851 -0.08073
  3207. 79 C16 PY -0.27304 -0.07980 0.00088 0.07705 -0.09081
  3208. 80 C16 PZ 0.10536 0.03428 -0.06233 -0.14822 -0.01469
  3209. 81 C17 S -0.05390 -0.06510 0.03651 0.12347 -0.00849
  3210. 82 C17 PX -0.01879 -0.36873 0.17160 -0.07697 0.04326
  3211. 83 C17 PY -0.32316 -0.03890 0.00204 -0.18256 -0.03506
  3212. 84 C17 PZ 0.20608 -0.24550 0.15162 0.05055 0.06256
  3213. 85 C18 S 0.09253 0.09652 -0.04379 0.06477 -0.00637
  3214. 86 C18 PX 0.06105 0.04725 -0.06263 -0.46985 0.02126
  3215. 87 C18 PY 0.18558 0.20379 -0.09389 -0.10974 -0.00823
  3216. 88 C18 PZ -0.06307 -0.08824 0.03256 -0.29886 0.02561
  3217. 89 C19 S 0.07978 0.05984 -0.03741 -0.13224 -0.00048
  3218. 90 C19 PX -0.05509 0.03801 -0.04332 -0.32317 -0.03907
  3219. 91 C19 PY -0.04161 -0.20286 0.08368 -0.34857 0.10876
  3220. 92 C19 PZ -0.01915 0.15955 -0.09623 -0.01641 -0.10307
  3221. 93 C20 S -0.03923 -0.04356 0.00838 -0.17884 0.02473
  3222. 94 C20 PX 0.25406 0.10964 -0.03662 0.00262 0.11217
  3223. 95 C20 PY -0.00876 -0.18424 0.10510 -0.03716 0.11430
  3224. 96 C20 PZ 0.20203 0.20755 -0.09298 0.02532 0.01156
  3225. 97 N3 S -0.12518 -0.20321 0.09430 -0.04441 -0.00666
  3226. 98 N3 PX 0.05661 -0.07032 0.02832 -0.19862 0.03190
  3227. 99 N3 PY -0.07472 -0.21980 0.09900 -0.04134 -0.01381
  3228. 100 N3 PZ 0.08921 0.08793 -0.05352 -0.11990 0.03084
  3229. 101 H12 S 0.01130 -0.00683 -0.01292 -0.00254 0.00086
  3230. 102 H11 S 0.00367 -0.00313 -0.00597 -0.00120 0.00256
  3231. 103 H10 S -0.00336 0.00094 0.00161 0.00022 0.00083
  3232. 104 H9 S -0.01003 0.00525 0.00950 0.00162 -0.00225
  3233. 105 H6 S -0.00102 0.00025 0.00033 -0.00001 -0.00094
  3234. 106 H5 S -0.00949 0.00522 0.00952 0.00167 -0.00050
  3235. 107 H3 S 0.00487 -0.00367 -0.00704 -0.00142 -0.00006
  3236. 108 H4 S 0.00674 -0.00503 -0.00949 -0.00186 0.00235
  3237. 109 H1 S 0.01211 -0.00438 -0.00735 -0.00076 -0.00055
  3238. 110 H2 S 0.00422 -0.00279 -0.00507 -0.00078 0.00123
  3239. 111 H14 S 0.00097 -0.00234 -0.00396 -0.00033 0.00424
  3240. 112 H16 S -0.01554 0.01120 0.02134 0.00367 -0.00374
  3241. 113 H13 S -0.02641 0.01708 0.03196 0.00515 -0.00491
  3242. 114 H8 S -0.02392 0.02562 0.04966 0.00893 -0.01831
  3243. 115 H21 S -0.04197 0.02215 0.06753 0.10841 0.13716
  3244. 116 H7 S 0.04026 -0.03859 -0.09700 -0.03612 0.16799
  3245. 117 H17 S -0.01845 0.01868 0.03659 0.00701 -0.01834
  3246. 118 H15 S 0.01536 -0.00765 -0.01309 -0.00148 0.00520
  3247. 119 H22 S 0.03870 -0.01518 0.03615 -0.04112 -0.24968
  3248. 120 H23 S -0.05154 -0.19840 -0.23920 0.16794 -0.05012
  3249. 121 H24 S -0.18911 0.33341 -0.17841 -0.11598 -0.05653
  3250. 122 H19 S -0.01909 -0.04687 -0.14630 -0.04722 -0.23353
  3251. 123 H20 S 0.21282 0.03060 0.01057 0.08013 0.10513
  3252. 124 H25 S -0.07169 0.12835 -0.07647 -0.01088 -0.09838
  3253. 125 H18 S -0.20864 -0.22676 0.11210 0.00465 0.02015
  3254. MO: 116 117 118 119 120
  3255. Eigenvalues: 0.19371 0.19774 0.19881 0.20138 0.20857
  3256. (ev): 5.27123 5.38071 5.40981 5.47994 5.67561
  3257.  
  3258. A A A A A
  3259. 1 C3 S -0.00032 0.02972 0.00169 -0.03119 -0.00061
  3260. 2 C3 PX 0.00033 0.01056 -0.00133 0.00078 -0.00026
  3261. 3 C3 PY 0.00233 0.10522 -0.02517 0.12747 0.00174
  3262. 4 C3 PZ 0.00040 -0.12153 0.00135 0.05750 0.00119
  3263. 5 C5 S -0.00053 -0.01546 0.00613 -0.03900 -0.00068
  3264. 6 C5 PX -0.00129 0.13412 0.00387 -0.10023 -0.00172
  3265. 7 C5 PY -0.00026 -0.00775 0.00293 -0.01440 -0.00019
  3266. 8 C5 PZ 0.00153 0.11336 -0.01831 0.07414 0.00095
  3267. 9 C6 S -0.00009 -0.09680 0.00381 0.03152 0.00102
  3268. 10 C6 PX 0.00040 -0.45850 0.01764 0.13355 0.00350
  3269. 11 C6 PY 0.00293 0.03443 -0.02621 0.17818 0.00276
  3270. 12 C6 PZ 0.00196 -0.10291 -0.01259 0.15627 0.00288
  3271. 13 C2 S 0.00085 0.08071 -0.01366 0.06074 0.00099
  3272. 14 C2 PX -0.00216 0.08677 0.01758 -0.18492 -0.00337
  3273. 15 C2 PY -0.00494 -0.39305 0.06659 -0.28851 -0.00421
  3274. 16 C2 PZ 0.00155 -0.00489 -0.01467 0.11671 0.00209
  3275. 17 N1 S -0.00042 0.00080 0.00166 -0.00221 0.00051
  3276. 18 N1 PX 0.00198 -0.47727 0.00042 0.29221 0.00701
  3277. 19 N1 PY -0.00551 -0.36329 0.07532 -0.38276 -0.00641
  3278. 20 N1 PZ -0.00391 0.00299 0.04155 -0.34562 -0.00710
  3279. 21 C1 S -0.00035 0.01603 0.01151 -0.09043 -0.00150
  3280. 22 C1 PX 0.00221 0.13041 -0.03367 0.20528 0.00435
  3281. 23 C1 PY -0.00261 0.18237 -0.00625 -0.06317 -0.00122
  3282. 24 C1 PZ -0.00330 0.10012 0.04205 -0.43884 -0.01074
  3283. 25 C7 S 0.00318 0.03256 -0.01419 0.03073 -0.00368
  3284. 26 C7 PX 0.00083 -0.03784 0.00432 -0.08431 -0.00540
  3285. 27 C7 PY -0.00528 0.11370 -0.00577 0.01142 0.00339
  3286. 28 C7 PZ -0.00315 -0.06560 0.00773 0.16944 0.01376
  3287. 29 C8 S -0.00425 -0.01205 -0.00777 0.03519 0.00043
  3288. 30 C8 PX 0.00546 0.01423 -0.01617 -0.03582 -0.01124
  3289. 31 C8 PY 0.00768 -0.03824 0.01751 0.04166 0.00487
  3290. 32 C8 PZ -0.00945 0.01824 0.01939 0.08849 0.01797
  3291. 33 O1 S 0.00035 -0.00234 -0.00255 0.01886 0.00024
  3292. 34 O1 PX 0.00076 -0.00478 -0.00483 0.03655 0.00041
  3293. 35 O1 PY -0.00053 0.00693 0.00475 -0.03709 -0.00061
  3294. 36 O1 PZ -0.00019 0.00250 0.00167 -0.01339 -0.00021
  3295. 37 C4 S -0.00720 -0.00625 0.03851 0.00467 0.02177
  3296. 38 C4 PX -0.01315 -0.00039 0.06146 0.01462 0.03805
  3297. 39 C4 PY 0.02116 -0.01796 -0.00305 0.01025 -0.01272
  3298. 40 C4 PZ 0.02054 -0.00720 -0.10757 -0.03320 -0.06142
  3299. 41 C9 S -0.04709 0.00514 0.08922 0.00323 0.11472
  3300. 42 C9 PX -0.02660 0.00215 0.03617 0.00594 0.03431
  3301. 43 C9 PY 0.01693 -0.02020 -0.26468 -0.03626 -0.16078
  3302. 44 C9 PZ 0.07977 -0.00896 -0.15887 -0.01981 -0.14848
  3303. 45 O2 S 0.03346 -0.00095 -0.02364 -0.00140 -0.03206
  3304. 46 O2 PX -0.02282 -0.00014 0.01149 -0.00105 0.03852
  3305. 47 O2 PY -0.05508 0.00506 0.09720 0.01103 0.08603
  3306. 48 O2 PZ 0.04357 0.00262 0.00736 0.00547 -0.05930
  3307. 49 N2 S -0.02003 0.00097 0.00086 -0.00178 0.03272
  3308. 50 N2 PX -0.05123 0.00003 -0.01333 -0.00204 0.05091
  3309. 51 N2 PY 0.08086 -0.02665 -0.33922 -0.03598 -0.30561
  3310. 52 N2 PZ 0.07690 0.01005 0.15413 0.01494 0.01643
  3311. 53 C10 S 0.03042 -0.00215 -0.02638 -0.00441 0.01299
  3312. 54 C10 PX -0.06968 0.00372 0.02946 0.00189 0.13894
  3313. 55 C10 PY 0.11943 0.01344 0.16127 0.00921 0.08389
  3314. 56 C10 PZ 0.05229 -0.01923 -0.20411 -0.01159 -0.34062
  3315. 57 C11 S 0.06794 0.00509 0.06421 0.00579 0.00276
  3316. 58 C11 PX 0.06936 -0.00477 -0.03728 0.00167 -0.16689
  3317. 59 C11 PY 0.01202 0.01194 0.13787 0.00779 0.10333
  3318. 60 C11 PZ -0.21328 0.00835 0.07222 0.00349 0.17392
  3319. 61 C12 S 0.02944 -0.00555 -0.07483 -0.00908 -0.02102
  3320. 62 C12 PX 0.01027 0.00290 0.02132 -0.00163 0.06985
  3321. 63 C12 PY 0.09353 -0.00341 -0.01480 -0.00717 0.19739
  3322. 64 C12 PZ -0.05554 -0.01590 -0.14413 -0.00184 -0.28030
  3323. 65 C13 S 0.03832 -0.00700 -0.07410 -0.00681 0.01503
  3324. 66 C13 PX -0.01175 0.00434 0.04353 0.00569 -0.05102
  3325. 67 C13 PY -0.24395 0.00061 0.04263 0.01826 -0.28745
  3326. 68 C13 PZ 0.15443 -0.00330 0.00135 -0.00097 0.07568
  3327. 69 C14 S -0.01713 -0.00531 -0.06946 -0.00661 0.00586
  3328. 70 C14 PX -0.25014 -0.01255 -0.16218 -0.01820 0.10491
  3329. 71 C14 PY -0.27415 0.00785 0.10992 0.02126 -0.23811
  3330. 72 C14 PZ 0.01413 -0.02222 -0.29552 -0.03827 0.24270
  3331. 73 C15 S 0.01786 0.00917 0.11024 0.01127 -0.00802
  3332. 74 C15 PX 0.23046 -0.02186 -0.26483 -0.02896 0.06120
  3333. 75 C15 PY 0.02111 0.00007 -0.00678 -0.00309 0.06821
  3334. 76 C15 PZ -0.16689 -0.01278 -0.19136 -0.02900 0.30573
  3335. 77 C16 S -0.08686 -0.00523 -0.06758 -0.00712 0.03484
  3336. 78 C16 PX -0.18794 0.00051 0.01010 0.00345 -0.04898
  3337. 79 C16 PY -0.05504 -0.01735 -0.21661 -0.02578 0.14607
  3338. 80 C16 PZ -0.09082 0.01455 0.18599 0.02316 -0.13601
  3339. 81 C17 S 0.04897 -0.00772 -0.09668 -0.01210 0.07292
  3340. 82 C17 PX -0.03148 0.00376 0.04203 0.00518 -0.02790
  3341. 83 C17 PY -0.03779 -0.00635 -0.07833 -0.00889 0.03886
  3342. 84 C17 PZ -0.00403 0.00559 0.06484 0.00780 -0.04148
  3343. 85 C18 S 0.00409 0.00446 0.05998 0.00774 -0.05271
  3344. 86 C18 PX -0.10608 0.01319 0.15937 0.01856 -0.09155
  3345. 87 C18 PY -0.09759 -0.00300 -0.04695 -0.00577 0.04527
  3346. 88 C18 PZ -0.02485 0.01120 0.14150 0.01689 -0.09920
  3347. 89 C19 S -0.06459 0.00466 0.05562 0.00674 -0.03467
  3348. 90 C19 PX -0.19700 -0.00167 -0.03045 -0.00319 0.02706
  3349. 91 C19 PY 0.15448 0.00811 0.09788 0.00892 -0.02670
  3350. 92 C19 PZ -0.25070 -0.00627 -0.08334 -0.00789 0.03789
  3351. 93 C20 S 0.01257 0.00525 0.06535 0.00739 -0.03973
  3352. 94 C20 PX 0.26946 0.01068 0.13953 0.01448 -0.07584
  3353. 95 C20 PY 0.27321 0.00087 0.01154 -0.00163 0.02897
  3354. 96 C20 PZ 0.02569 0.00740 0.09666 0.01190 -0.07648
  3355. 97 N3 S -0.06313 -0.00273 -0.03774 -0.00408 0.02286
  3356. 98 N3 PX -0.04388 0.01002 0.12475 0.01551 -0.09730
  3357. 99 N3 PY -0.11323 -0.00046 -0.01018 -0.00029 -0.00065
  3358. 100 N3 PZ 0.04287 0.00851 0.10912 0.01279 -0.07583
  3359. 101 H12 S 0.00236 0.02172 -0.01794 0.12036 0.00162
  3360. 102 H11 S 0.00045 -0.15576 0.00327 0.06535 0.00147
  3361. 103 H10 S -0.00041 -0.08471 0.00724 -0.00583 0.00010
  3362. 104 H9 S -0.00051 0.09969 -0.00135 -0.04144 -0.00070
  3363. 105 H6 S 0.00048 0.07931 -0.00791 0.01647 0.00017
  3364. 106 H5 S -0.00140 -0.07856 0.01527 -0.06755 -0.00081
  3365. 107 H3 S 0.00187 0.11918 -0.02247 0.10511 0.00158
  3366. 108 H4 S 0.00137 -0.04891 -0.01063 0.10888 0.00193
  3367. 109 H1 S -0.00075 0.04804 0.01140 -0.14449 -0.00401
  3368. 110 H2 S -0.00069 -0.12599 0.01686 -0.07268 -0.00178
  3369. 111 H14 S -0.00197 -0.00809 0.00807 -0.08791 -0.00255
  3370. 112 H16 S -0.00065 0.02720 0.00089 0.01376 0.00214
  3371. 113 H13 S -0.00219 0.00931 0.00827 0.00489 0.00513
  3372. 114 H8 S -0.00304 -0.00012 0.03189 0.01411 0.01867
  3373. 115 H21 S -0.08828 0.00600 0.05646 0.01222 -0.14480
  3374. 116 H7 S -0.02309 -0.01520 -0.20226 -0.02021 -0.10302
  3375. 117 H17 S 0.00060 0.00207 0.02217 0.01404 0.01078
  3376. 118 H15 S -0.00132 0.05799 -0.00077 -0.07124 -0.00304
  3377. 119 H22 S 0.10947 -0.00369 -0.02806 -0.00166 -0.08268
  3378. 120 H23 S -0.17372 0.01119 0.13686 0.01563 -0.05138
  3379. 121 H24 S -0.02490 -0.00283 -0.03051 -0.00323 0.01033
  3380. 122 H19 S 0.13559 0.00023 0.01824 -0.00238 0.10596
  3381. 123 H20 S 0.26357 0.00505 0.06698 0.00576 -0.02299
  3382. 124 H25 S -0.22270 -0.00788 -0.10254 -0.01029 0.04981
  3383. 125 H18 S 0.06353 0.00164 0.02504 0.00292 -0.02325
  3384. MO: 121 122 123 124 125
  3385. Eigenvalues: 0.21222 0.21327 0.21815 0.24786 0.25648
  3386. (ev): 5.77490 5.80331 5.93625 6.74468 6.97922
  3387.  
  3388. A A A A A
  3389. 1 C3 S -0.00032 0.12748 0.00001 -0.00008 -0.00000
  3390. 2 C3 PX 0.00095 -0.50681 0.00005 -0.00004 -0.00000
  3391. 3 C3 PY -0.00019 0.05435 -0.00000 0.00012 0.00000
  3392. 4 C3 PZ 0.00021 -0.01393 -0.00004 0.00011 0.00000
  3393. 5 C5 S 0.00023 -0.12734 0.00002 -0.00007 -0.00000
  3394. 6 C5 PX -0.00039 0.06381 0.00006 -0.00006 -0.00000
  3395. 7 C5 PY 0.00098 -0.50170 0.00004 0.00006 0.00000
  3396. 8 C5 PZ -0.00003 -0.04253 0.00001 0.00014 0.00000
  3397. 9 C6 S 0.00026 -0.03136 -0.00005 0.00017 -0.00000
  3398. 10 C6 PX 0.00084 0.06282 -0.00024 0.00007 -0.00000
  3399. 11 C6 PY -0.00000 0.07385 -0.00006 0.00015 0.00000
  3400. 12 C6 PZ 0.00055 -0.11792 -0.00009 0.00030 0.00000
  3401. 13 C2 S -0.00021 0.03372 0.00002 0.00022 0.00000
  3402. 14 C2 PX -0.00031 0.05520 0.00007 -0.00036 -0.00000
  3403. 15 C2 PY 0.00039 0.05174 -0.00006 -0.00061 -0.00000
  3404. 16 C2 PZ -0.00015 0.13739 -0.00006 0.00025 0.00000
  3405. 17 N1 S 0.00007 0.00083 -0.00004 0.00041 0.00000
  3406. 18 N1 PX 0.00114 0.03522 -0.00034 0.00085 0.00000
  3407. 19 N1 PY 0.00041 0.03776 -0.00003 -0.00125 -0.00000
  3408. 20 N1 PZ -0.00046 0.00518 0.00020 -0.00135 -0.00000
  3409. 21 C1 S 0.00078 -0.00033 -0.00021 -0.00167 -0.00000
  3410. 22 C1 PX -0.00005 -0.00725 -0.00006 0.00164 0.00000
  3411. 23 C1 PY -0.00209 -0.00723 0.00056 0.00240 0.00000
  3412. 24 C1 PZ -0.00062 0.00025 0.00031 -0.00305 -0.00000
  3413. 25 C7 S -0.00023 0.00015 0.00026 -0.00547 -0.00000
  3414. 26 C7 PX -0.00106 -0.00169 0.00048 -0.00331 -0.00000
  3415. 27 C7 PY -0.00346 -0.00600 0.00082 0.01068 0.00001
  3416. 28 C7 PZ 0.00285 0.00116 -0.00121 0.00596 -0.00000
  3417. 29 C8 S -0.00517 0.00015 0.00133 0.02473 0.00003
  3418. 30 C8 PX -0.00023 0.00055 0.00046 -0.00954 0.00000
  3419. 31 C8 PY 0.01460 0.00137 -0.00446 -0.04482 -0.00004
  3420. 32 C8 PZ 0.00015 -0.00095 -0.00071 0.02590 0.00001
  3421. 33 O1 S 0.00001 -0.00055 -0.00000 -0.00000 0.00000
  3422. 34 O1 PX 0.00083 -0.41797 0.00003 0.00002 0.00000
  3423. 35 O1 PY 0.00079 -0.42267 0.00004 0.00001 0.00000
  3424. 36 O1 PZ 0.00010 -0.05506 0.00001 -0.00002 0.00000
  3425. 37 C4 S 0.00916 0.00044 -0.00448 0.03896 -0.00000
  3426. 38 C4 PX 0.00778 -0.00011 -0.00429 0.01606 -0.00006
  3427. 39 C4 PY 0.02031 0.00068 -0.00489 -0.13992 -0.00011
  3428. 40 C4 PZ -0.02144 0.00004 0.01005 -0.03789 0.00006
  3429. 41 C9 S -0.05950 0.00002 0.01640 0.18324 -0.00040
  3430. 42 C9 PX -0.01966 0.00004 0.00435 0.23275 0.00013
  3431. 43 C9 PY -0.08570 -0.00000 0.03491 0.38129 0.00087
  3432. 44 C9 PZ 0.05510 -0.00002 -0.01089 -0.50434 0.00001
  3433. 45 O2 S 0.02843 -0.00002 -0.00607 -0.22246 -0.00018
  3434. 46 O2 PX -0.04770 -0.00002 0.01561 0.18708 -0.00007
  3435. 47 O2 PY -0.02789 0.00006 0.00331 0.25057 0.00008
  3436. 48 O2 PZ 0.10659 0.00002 -0.03590 -0.43380 0.00003
  3437. 49 N2 S -0.04870 -0.00011 0.01547 0.01387 -0.00020
  3438. 50 N2 PX -0.11265 -0.00027 0.03808 -0.10342 -0.00017
  3439. 51 N2 PY 0.01858 0.00014 0.00506 0.18991 0.00168
  3440. 52 N2 PZ 0.20871 0.00048 -0.07586 0.20933 0.00006
  3441. 53 C10 S -0.03229 -0.00003 0.03065 0.05337 -0.00152
  3442. 54 C10 PX -0.13906 -0.00033 0.05040 -0.11593 -0.00214
  3443. 55 C10 PY 0.34602 0.00066 -0.14409 0.10365 -0.00243
  3444. 56 C10 PZ 0.07400 0.00025 -0.01219 0.11798 0.00423
  3445. 57 C11 S 0.09307 0.00018 -0.01082 0.01362 0.00007
  3446. 58 C11 PX -0.02326 0.00001 0.05313 0.02123 0.00518
  3447. 59 C11 PY 0.22056 0.00039 -0.13976 0.03465 -0.00040
  3448. 60 C11 PZ -0.20796 -0.00045 0.04273 -0.05959 0.00017
  3449. 61 C12 S 0.03745 0.00008 -0.01282 0.03576 -0.00157
  3450. 62 C12 PX 0.08261 0.00014 -0.04827 0.01285 -0.00255
  3451. 63 C12 PY -0.36339 -0.00064 0.17625 -0.00507 -0.00390
  3452. 64 C12 PZ -0.19496 -0.00029 0.06831 0.00454 0.00869
  3453. 65 C13 S -0.07778 -0.00013 0.06189 -0.00592 -0.01096
  3454. 66 C13 PX 0.08805 0.00016 -0.00808 -0.00004 0.00240
  3455. 67 C13 PY -0.13504 -0.00021 -0.03622 -0.00672 0.03055
  3456. 68 C13 PZ -0.30617 -0.00051 0.19903 -0.01237 -0.00472
  3457. 69 C14 S 0.07773 0.00014 0.03302 0.00042 -0.01105
  3458. 70 C14 PX -0.07558 -0.00020 -0.32242 -0.00412 0.00225
  3459. 71 C14 PY -0.04866 -0.00008 -0.18323 0.00256 0.05392
  3460. 72 C14 PZ 0.09612 0.00011 -0.17734 0.00290 -0.03926
  3461. 73 C15 S -0.03290 -0.00006 0.07548 -0.00922 0.01170
  3462. 74 C15 PX 0.14454 0.00026 -0.01976 0.01367 -0.01961
  3463. 75 C15 PY -0.04105 -0.00008 0.05667 -0.00774 -0.00839
  3464. 76 C15 PZ 0.01794 -0.00006 -0.18478 -0.01686 -0.02305
  3465. 77 C16 S 0.03044 0.00004 -0.01023 -0.00046 0.04518
  3466. 78 C16 PX -0.14236 -0.00030 -0.36825 -0.00040 0.07052
  3467. 79 C16 PY -0.06125 -0.00016 -0.22710 -0.00162 -0.18295
  3468. 80 C16 PZ -0.09451 -0.00016 -0.09215 -0.00118 0.17207
  3469. 81 C17 S -0.00278 -0.00002 -0.04661 -0.00037 0.09191
  3470. 82 C17 PX 0.08958 0.00018 0.18873 0.00051 -0.32265
  3471. 83 C17 PY -0.04163 -0.00010 -0.12264 0.00006 -0.35692
  3472. 84 C17 PZ 0.10330 0.00021 0.20975 0.00079 -0.01227
  3473. 85 C18 S -0.05034 -0.00009 -0.06704 0.00003 0.00284
  3474. 86 C18 PX 0.01165 0.00004 0.07019 -0.00014 0.15983
  3475. 87 C18 PY 0.15491 0.00030 0.26160 0.00056 0.02132
  3476. 88 C18 PZ -0.08465 -0.00015 -0.13017 0.00010 0.10977
  3477. 89 C19 S 0.02405 0.00005 0.05818 0.00015 -0.03938
  3478. 90 C19 PX 0.11644 0.00022 0.17672 0.00010 0.13568
  3479. 91 C19 PY -0.03975 -0.00007 -0.03684 -0.00023 0.19945
  3480. 92 C19 PZ 0.11319 0.00021 0.16426 0.00008 -0.02721
  3481. 93 C20 S -0.02882 -0.00005 -0.03073 0.00010 -0.09593
  3482. 94 C20 PX -0.12938 -0.00023 -0.16349 0.00009 -0.18128
  3483. 95 C20 PY -0.06285 -0.00012 -0.09945 -0.00039 0.27886
  3484. 96 C20 PZ -0.05686 -0.00010 -0.06117 0.00032 -0.32297
  3485. 97 N3 S 0.06304 0.00012 0.09621 0.00012 -0.00498
  3486. 98 N3 PX -0.00135 0.00002 0.04119 0.00073 -0.49524
  3487. 99 N3 PY 0.08619 0.00017 0.14884 0.00027 -0.07007
  3488. 100 N3 PZ -0.06079 -0.00010 -0.06218 0.00025 -0.33118
  3489. 101 H12 S 0.00013 0.05496 -0.00006 -0.00034 -0.00000
  3490. 102 H11 S 0.00043 -0.04746 -0.00008 0.00006 0.00000
  3491. 103 H10 S 0.00033 -0.10926 -0.00002 -0.00001 -0.00000
  3492. 104 H9 S -0.00027 0.05639 0.00003 0.00001 0.00000
  3493. 105 H6 S -0.00028 0.10770 0.00000 0.00002 0.00000
  3494. 106 H5 S 0.00018 -0.05656 -0.00000 -0.00003 0.00000
  3495. 107 H3 S -0.00015 0.04608 -0.00002 0.00014 0.00000
  3496. 108 H4 S 0.00026 -0.05718 -0.00004 0.00014 0.00000
  3497. 109 H1 S -0.00039 -0.00020 0.00015 -0.00033 0.00000
  3498. 110 H2 S 0.00009 0.00771 0.00001 -0.00038 0.00000
  3499. 111 H14 S -0.00142 -0.00750 0.00040 0.00270 0.00000
  3500. 112 H16 S -0.00029 -0.00062 0.00025 -0.00040 -0.00001
  3501. 113 H13 S -0.00055 -0.00083 0.00022 -0.00110 -0.00001
  3502. 114 H8 S 0.00586 -0.00001 -0.00230 -0.02220 -0.00005
  3503. 115 H21 S 0.25338 0.00041 -0.12011 -0.06574 0.00289
  3504. 116 H7 S -0.11932 -0.00023 0.04718 -0.06784 0.00037
  3505. 117 H17 S 0.00857 0.00000 -0.00297 -0.01808 -0.00004
  3506. 118 H15 S -0.00175 -0.00113 0.00049 0.00327 0.00000
  3507. 119 H22 S 0.14114 0.00029 -0.05229 0.03718 0.00020
  3508. 120 H23 S -0.07618 -0.00013 -0.02102 -0.00350 0.00708
  3509. 121 H24 S -0.09137 -0.00018 -0.17444 -0.00053 0.00737
  3510. 122 H19 S -0.13521 -0.00023 0.10282 -0.00166 -0.00382
  3511. 123 H20 S -0.08357 -0.00015 -0.10890 -0.00007 -0.00047
  3512. 124 H25 S 0.09829 0.00018 0.12776 0.00006 0.01370
  3513. 125 H18 S -0.08970 -0.00017 -0.16196 -0.00026 -0.00093
  3514.  
  3515.  
  3516. Atomic Charges:
  3517. Electrostatic Mulliken Natural
  3518. 1 C3 : -0.231 +0.057 +0.057
  3519. 2 C5 : -0.300 +0.059 +0.059
  3520. 3 C6 : -0.068 -0.120 -0.120
  3521. 4 C2 : -0.124 -0.107 -0.107
  3522. 5 N1 : -0.266 -0.076 -0.076
  3523. 6 C1 : -0.305 -0.072 -0.072
  3524. 7 C7 : -0.308 -0.112 -0.112
  3525. 8 C8 : -0.143 -0.094 -0.094
  3526. 9 O1 : -0.212 -0.260 -0.260
  3527. 10 C4 : -0.537 -0.124 -0.124
  3528. 11 C9 : +0.873 +0.241 +0.241
  3529. 12 O2 : -0.610 -0.357 -0.357
  3530. 13 N2 : -0.648 +0.057 +0.057
  3531. 14 C10 : +0.522 -0.078 -0.078
  3532. 15 C11 : -0.395 -0.141 -0.141
  3533. 16 C12 : -0.338 -0.116 -0.116
  3534. 17 C13 : +0.033 -0.061 -0.061
  3535. 18 C14 : -0.248 -0.064 -0.064
  3536. 19 C15 : -0.196 -0.110 -0.110
  3537. 20 C16 : -0.035 -0.071 -0.071
  3538. 21 C17 : +0.399 -0.050 -0.050
  3539. 22 C18 : +0.103 -0.060 -0.060
  3540. 23 C19 : -0.442 -0.151 -0.151
  3541. 24 C20 : +0.481 -0.065 -0.065
  3542. 25 N3 : -0.697 -0.082 -0.082
  3543. 26 H12 : +0.090 +0.067 +0.067
  3544. 27 H11 : +0.147 +0.047 +0.047
  3545. 28 H10 : +0.177 +0.042 +0.042
  3546. 29 H9 : +0.161 +0.056 +0.056
  3547. 30 H6 : +0.161 +0.043 +0.043
  3548. 31 H5 : +0.148 +0.057 +0.057
  3549. 32 H3 : +0.148 +0.045 +0.045
  3550. 33 H4 : +0.115 +0.062 +0.062
  3551. 34 H1 : +0.162 +0.040 +0.040
  3552. 35 H2 : +0.171 +0.058 +0.058
  3553. 36 H14 : +0.176 +0.058 +0.058
  3554. 37 H16 : +0.125 +0.067 +0.067
  3555. 38 H13 : +0.129 +0.066 +0.066
  3556. 39 H8 : +0.162 +0.075 +0.075
  3557. 40 H21 : +0.219 +0.166 +0.166
  3558. 41 H7 : +0.278 +0.069 +0.069
  3559. 42 H17 : +0.171 +0.069 +0.069
  3560. 43 H15 : +0.152 +0.061 +0.061
  3561. 44 H22 : +0.184 +0.124 +0.124
  3562. 45 H23 : +0.182 +0.103 +0.103
  3563. 46 H24 : +0.070 +0.125 +0.125
  3564. 47 H19 : +0.106 +0.117 +0.117
  3565. 48 H20 : +0.017 +0.117 +0.117
  3566. 49 H25 : +0.147 +0.113 +0.113
  3567. 50 H18 : +0.092 +0.112 +0.112
  3568.  
  3569. Bond Orders Mulliken
  3570. 1 C3 C2 : 0.975
  3571. 2 C3 O1 : 0.983
  3572. 3 C3 H6 : 0.971
  3573. 4 C3 H5 : 0.970
  3574. 5 C5 C6 : 0.975
  3575. 6 C5 O1 : 0.982
  3576. 7 C5 H10 : 0.971
  3577. 8 C5 H9 : 0.970
  3578. 9 C6 N1 : 0.983
  3579. 10 C6 H12 : 0.968
  3580. 11 C6 H11 : 0.970
  3581. 12 C2 N1 : 0.984
  3582. 13 C2 H3 : 0.970
  3583. 14 C2 H4 : 0.975
  3584. 15 N1 C1 : 0.985
  3585. 16 C1 C7 : 0.987
  3586. 17 C1 H1 : 0.968
  3587. 18 C1 H2 : 0.975
  3588. 19 C7 C8 : 0.991
  3589. 20 C7 H14 : 0.969
  3590. 21 C7 H15 : 0.977
  3591. 22 C8 C4 : 0.992
  3592. 23 C8 H16 : 0.976
  3593. 24 C8 H13 : 0.977
  3594. 25 C4 C9 : 0.935
  3595. 26 C4 O2 : 0.043
  3596. 27 C4 N2 : 0.035
  3597. 28 C4 H8 : 0.967
  3598. 29 C4 H17 : 0.968
  3599. 30 C9 O2 : 1.799
  3600. 31 C9 N2 : 1.061
  3601. 32 O2 N2 : 0.129
  3602. 33 N2 C10 : 1.041
  3603. 34 N2 C11 : 0.068
  3604. 35 N2 H7 : 0.958
  3605. 36 C10 C11 : 1.786
  3606. 37 C10 C12 : 0.999
  3607. 38 C10 C14 : 0.032
  3608. 39 C11 C13 : 0.056
  3609. 40 C11 C15 : 1.012
  3610. 41 C11 H22 : 0.951
  3611. 42 C12 C13 : 1.892
  3612. 43 C12 C15 : 0.031
  3613. 44 C12 H21 : 0.927
  3614. 45 C13 C14 : 0.985
  3615. 46 C13 H19 : 0.955
  3616. 47 C14 C15 : 1.756
  3617. 48 C14 C16 : 1.076
  3618. 49 C15 C17 : 0.050
  3619. 50 C15 C18 : 0.044
  3620. 51 C15 C20 : 0.027
  3621. 52 C15 H23 : 0.952
  3622. 53 C16 C17 : 1.343
  3623. 54 C16 C18 : 1.356
  3624. 55 C16 C20 : 0.110
  3625. 56 C17 C19 : 0.112
  3626. 57 C17 N3 : 1.443
  3627. 58 C17 H24 : 0.950
  3628. 59 C18 C19 : 1.452
  3629. 60 C18 N3 : 0.102
  3630. 61 C18 H18 : 0.961
  3631. 62 C19 C20 : 1.388
  3632. 63 C19 H25 : 0.965
  3633. 64 C20 N3 : 1.432
  3634. 65 C20 H20 : 0.956
  3635.  
  3636.  
  3637. Reason for exit: Successful completion
  3638. Properties CPU Time : .53
  3639. Properties Wall Time: .82
Advertisement
Add Comment
Please, Sign In to add comment
Advertisement
Public Pastes
Advertisement
We use cookies for various purposes including analytics. By continuing to use Pastebin, you agree to our use of cookies as described in the Cookies Policy.  OK, I Understand
Not a member of Pastebin yet?
Sign Up, it unlocks many cool features!