1 2 MPP nodes nproc 3 leo 1 4 ga_uses_ma=false, calling ma_init with nominal heap. 5 GA-space will be limited to 8.0 MW (determined by -G option) 6 7 Primary working directories: /scratch/langner 8 Secondary working directories: /scratch/langner 9 10 CPU= 11 ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 12 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz 13 14 MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec 15 default implementation of scratch files=df 16 17 ***,divinylbenzene sp scf 18 gprint,basis,orbital 19 basis=sto-3g 20 set,charge=1 21 set,spin=1 22 geometry={nosym,angstrom; 23 x1 24 c 1 cxx2 25 c 1 cxx3 2 60.000 26 c 1 cxx4 3 60.000 2 180.000 27 c 1 cxx2 4 60.000 3 180.000 28 c 1 cxx3 5 60.000 4 180.000 29 c 1 cxx4 6 60.000 5 180.000 30 c 2 cc8 3 ccc8 4 180.000 31 c 5 cc8 6 ccc8 7 180.000 32 h 7 hc10 2 hcc10 1 180.000 33 h 4 hc10 5 hcc10 1 180.000 34 h 3 hc12 2 hcc12 1 180.000 35 h 6 hc12 5 hcc12 1 180.000 36 c 8 cc14 2 ccc14 3 180.000 37 c 9 cc14 5 ccc14 6 180.000 38 h 8 hc16 2 hcc16 3 0.000 39 h 9 hc16 5 hcc16 6 0.000 40 h 15 hc18 9 hcc18 5 180.000 41 h 14 hc18 8 hcc18 2 180.000 42 h 15 hc20 9 hcc20 5 0.000 43 h 14 hc20 8 hcc20 2 0.000 44 } 45 cxx2= 1.430000 46 cxx3= 1.403000 47 cxx4= 1.409000 48 cc8= 1.450000 49 ccc8= 120.000 50 hc10= 1.097000 51 hcc10= 120.000 52 hc12= 1.098720 53 hcc12= 120.000 54 cc14= 1.342300 55 ccc14= 120.000 56 hc16= 1.100000 57 hcc16= 120.000 58 hc18= 1.096600 59 hcc18= 109.471 60 hc20= 1.095900 61 hcc20= 126.000 62 63 uhf 64 orbprint,9999 65 {matrop 66 load,s 67 print,s} 68 69 Variables initialized (517), CPU time= 0.00 sec 70 Commands initialized (293), CPU time= 0.02 sec, 436 directives. 71 Default parameters read. Elapsed time= 0.10 sec 72 Checking input... 73 Passed 741 75 76 77 *** PROGRAM SYSTEM MOLPRO *** 78 Copyright, University College Cardiff Consultants Limited, 2004 79 80 Version 2006.1 linked 14 Jun 2007 10:29:35 81 82 83 ********************************************************************************************************************************** 84 LABEL * divinylbenzene sp scf 85 Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 00:15:00 86 ********************************************************************************************************************************** 87 88 Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig 89 blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation 90 cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 91 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b 92 fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 93 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 94 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b 95 fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example 96 ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid 97 mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec 98 mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives 99 ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report 100 tru64_1 tru64_parse2 uhf_conv xt3_gcc 101 ********************************************************************************************************************************** 102 103 104 Variable memory set to 200000000 words, buffer space 230000 words 105 106 SETTING BASIS = STO-3G 107 SETTING CHARGE = 1.00000000 108 SETTING SPIN = 1.00000000 109 SETTING CXX2 = 1.43000000 110 SETTING CXX3 = 1.40300000 111 SETTING CXX4 = 1.40900000 112 SETTING CC8 = 1.45000000 113 SETTING CCC8 = 120.00000000 114 SETTING HC10 = 1.09700000 115 SETTING HCC10 = 120.00000000 116 SETTING HC12 = 1.09872000 117 SETTING HCC12 = 120.00000000 118 SETTING CC14 = 1.34230000 119 SETTING CCC14 = 120.00000000 120 SETTING HC16 = 1.10000000 121 SETTING HCC16 = 120.00000000 122 SETTING HC18 = 1.09660000 123 SETTING HCC18 = 109.47100000 124 SETTING HC20 = 1.09590000 125 SETTING HCC20 = 126.00000000 126 127 128 Recomputing integrals since basis changed 129 130 131 Using spherical harmonics 132 133 Library entry C S STO-3G selected for orbital group 1 134 Library entry C P STO-3G selected for orbital group 1 135 Library entry H S STO-3G selected for orbital group 2 136 1371PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 138 139 Geometry written to block 1 of record 700 140 141 Orientation using atomic masses 142 Molecule type: Asymmetric top, Order of principal axis = 2 143 Rotational constants: 4.5175472 0.7291343 0.6278061 GHz 144 145 Point group C1 146 147 148 149 ATOMIC COORDINATES 150 151 NR ATOM CHARGE X Y Z 152 153 1 C 6.00 2.651107080 0.523546236 0.000000000 154 2 C 6.00 0.855682047 2.509406975 0.000000000 155 3 C 6.00 -1.752833324 2.004280785 0.000000000 156 4 C 6.00 -2.651107080 -0.523546236 0.000000000 157 5 C 6.00 -0.855682047 -2.509406975 0.000000000 158 6 C 6.00 1.752833324 -2.004280785 0.000000000 159 7 C 6.00 5.330164351 1.098711304 0.000000000 160 8 C 6.00 -5.330164351 -1.098711304 0.000000000 161 9 C 6.00 7.031308534 -0.782868479 0.000000000 162 10 C 6.00 -7.031308534 0.782868479 0.000000000 163 11 H 1.00 3.097427459 -3.582101290 0.000000000 164 12 H 1.00 -3.097427459 3.582101290 0.000000000 165 13 H 1.00 1.493258712 4.485370929 0.000000000 166 14 H 1.00 -1.493258712 -4.485370929 0.000000000 167 15 H 1.00 5.968483787 3.076977240 0.000000000 168 16 H 1.00 -5.968483787 -3.076977240 0.000000000 169 17 H 1.00 -8.943814497 -0.015027804 0.000000000 170 18 H 1.00 8.943814497 0.015027804 0.000000000 171 19 H 1.00 -6.604866389 2.809437980 0.000000000 172 20 H 1.00 6.604866389 -2.809437980 0.000000000 173 174 Bond lengths in Bohr (Angstrom) 175 176 1- 2 2.677161542 1- 6 2.682686189 1- 7 2.740102683 2- 3 2.656972884 2-13 2.076279738 177 (1.416692980) (1.419616498) (1.450000000) (1.406009602) (1.098720000) 178 179 3- 4 2.682686189 3-12 2.073029409 4- 5 2.677161542 4- 8 2.740102683 5- 6 2.656972884 180 (1.419616498) (1.097000000) (1.416692980) (1.450000000) (1.406009602) 181 182 5-14 2.076279738 6-11 2.073029409 7- 9 2.536579194 7-15 2.078698587 8-10 2.536579194 183 (1.098720000) (1.097000000) (1.342300000) (1.100000000) (1.342300000) 184 185 8-16 2.078698587 9-18 2.072273519 9-20 2.070950711 10-17 2.072273519 10-19 2.070950711 186 (1.100000000) (1.096600000) (1.095900000) (1.096600000) (1.095900000) 187 188 Bond angles 189 190 1- 2- 3 121.15746356 1- 2-13 120.00000000 1- 6- 5 120.52228233 1- 6-11 120.00000000 191 192 1- 7- 9 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 193 194 2- 3- 4 120.52228233 2- 3-12 119.47771767 3- 2-13 118.84253644 3- 4- 5 118.32025410 195 196 3- 4- 8 121.67974590 4- 3-12 120.00000000 4- 5- 6 121.15746356 4- 5-14 120.00000000 197 198 4- 8-10 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6-11 119.47771767 199 200 6- 1- 7 121.67974590 6- 5-14 118.84253644 7- 9-18 109.47100000 7- 9-20 126.00000000 201 202 8-10-17 109.47100000 8-10-19 126.00000000 9- 7-15 120.00000000 10- 8-16 120.00000000 203 204 17-10-19 124.52900000 18- 9-20 124.52900000 205 206 207 BASIS DATA 208 209 Nr Sym Nuc Type Exponents Contraction coefficients 210 211 1.1 A 1 1s 71.616837 0.154329 212 13.045096 0.535328 213 3.530512 0.444635 214 2.1 A 1 1s 2.941249 -0.099967 215 0.683483 0.399513 216 0.222290 0.700115 217 3.1 A 1 2px 2.941249 0.155916 218 0.683483 0.607684 219 0.222290 0.391957 220 4.1 A 1 2py 2.941249 0.155916 221 0.683483 0.607684 222 0.222290 0.391957 223 5.1 A 1 2pz 2.941249 0.155916 224 0.683483 0.607684 225 0.222290 0.391957 226 6.1 A 2 1s 71.616837 0.154329 227 13.045096 0.535328 228 3.530512 0.444635 229 7.1 A 2 1s 2.941249 -0.099967 230 0.683483 0.399513 231 0.222290 0.700115 232 8.1 A 2 2px 2.941249 0.155916 233 0.683483 0.607684 234 0.222290 0.391957 235 9.1 A 2 2py 2.941249 0.155916 236 0.683483 0.607684 237 0.222290 0.391957 238 10.1 A 2 2pz 2.941249 0.155916 239 0.683483 0.607684 240 0.222290 0.391957 241 11.1 A 3 1s 71.616837 0.154329 242 13.045096 0.535328 243 3.530512 0.444635 244 12.1 A 3 1s 2.941249 -0.099967 245 0.683483 0.399513 246 0.222290 0.700115 247 13.1 A 3 2px 2.941249 0.155916 248 0.683483 0.607684 249 0.222290 0.391957 250 14.1 A 3 2py 2.941249 0.155916 251 0.683483 0.607684 252 0.222290 0.391957 253 15.1 A 3 2pz 2.941249 0.155916 254 0.683483 0.607684 255 0.222290 0.391957 256 16.1 A 4 1s 71.616837 0.154329 257 13.045096 0.535328 258 3.530512 0.444635 259 17.1 A 4 1s 2.941249 -0.099967 260 0.683483 0.399513 261 0.222290 0.700115 262 18.1 A 4 2px 2.941249 0.155916 263 0.683483 0.607684 264 0.222290 0.391957 265 19.1 A 4 2py 2.941249 0.155916 266 0.683483 0.607684 267 0.222290 0.391957 268 20.1 A 4 2pz 2.941249 0.155916 269 0.683483 0.607684 270 0.222290 0.391957 271 21.1 A 5 1s 71.616837 0.154329 272 13.045096 0.535328 273 3.530512 0.444635 274 22.1 A 5 1s 2.941249 -0.099967 275 0.683483 0.399513 276 0.222290 0.700115 277 23.1 A 5 2px 2.941249 0.155916 278 0.683483 0.607684 279 0.222290 0.391957 280 24.1 A 5 2py 2.941249 0.155916 281 0.683483 0.607684 282 0.222290 0.391957 283 25.1 A 5 2pz 2.941249 0.155916 284 0.683483 0.607684 285 0.222290 0.391957 286 26.1 A 6 1s 71.616837 0.154329 287 13.045096 0.535328 288 3.530512 0.444635 289 27.1 A 6 1s 2.941249 -0.099967 290 0.683483 0.399513 291 0.222290 0.700115 292 28.1 A 6 2px 2.941249 0.155916 293 0.683483 0.607684 294 0.222290 0.391957 295 29.1 A 6 2py 2.941249 0.155916 296 0.683483 0.607684 297 0.222290 0.391957 298 30.1 A 6 2pz 2.941249 0.155916 299 0.683483 0.607684 300 0.222290 0.391957 301 31.1 A 7 1s 71.616837 0.154329 302 13.045096 0.535328 303 3.530512 0.444635 304 32.1 A 7 1s 2.941249 -0.099967 305 0.683483 0.399513 306 0.222290 0.700115 307 33.1 A 7 2px 2.941249 0.155916 308 0.683483 0.607684 309 0.222290 0.391957 310 34.1 A 7 2py 2.941249 0.155916 311 0.683483 0.607684 312 0.222290 0.391957 313 35.1 A 7 2pz 2.941249 0.155916 314 0.683483 0.607684 315 0.222290 0.391957 316 36.1 A 8 1s 71.616837 0.154329 317 13.045096 0.535328 318 3.530512 0.444635 319 37.1 A 8 1s 2.941249 -0.099967 320 0.683483 0.399513 321 0.222290 0.700115 322 38.1 A 8 2px 2.941249 0.155916 323 0.683483 0.607684 324 0.222290 0.391957 325 39.1 A 8 2py 2.941249 0.155916 326 0.683483 0.607684 327 0.222290 0.391957 328 40.1 A 8 2pz 2.941249 0.155916 329 0.683483 0.607684 330 0.222290 0.391957 331 41.1 A 9 1s 71.616837 0.154329 332 13.045096 0.535328 333 3.530512 0.444635 334 42.1 A 9 1s 2.941249 -0.099967 335 0.683483 0.399513 336 0.222290 0.700115 337 43.1 A 9 2px 2.941249 0.155916 338 0.683483 0.607684 339 0.222290 0.391957 340 44.1 A 9 2py 2.941249 0.155916 341 0.683483 0.607684 342 0.222290 0.391957 343 45.1 A 9 2pz 2.941249 0.155916 344 0.683483 0.607684 345 0.222290 0.391957 346 46.1 A 10 1s 71.616837 0.154329 347 13.045096 0.535328 348 3.530512 0.444635 349 47.1 A 10 1s 2.941249 -0.099967 350 0.683483 0.399513 351 0.222290 0.700115 352 48.1 A 10 2px 2.941249 0.155916 353 0.683483 0.607684 354 0.222290 0.391957 355 49.1 A 10 2py 2.941249 0.155916 356 0.683483 0.607684 357 0.222290 0.391957 358 50.1 A 10 2pz 2.941249 0.155916 359 0.683483 0.607684 360 0.222290 0.391957 361 51.1 A 11 1s 3.425251 0.154329 362 0.623914 0.535328 363 0.168855 0.444635 364 52.1 A 12 1s 3.425251 0.154329 365 0.623914 0.535328 366 0.168855 0.444635 367 53.1 A 13 1s 3.425251 0.154329 368 0.623914 0.535328 369 0.168855 0.444635 370 54.1 A 14 1s 3.425251 0.154329 371 0.623914 0.535328 372 0.168855 0.444635 373 55.1 A 15 1s 3.425251 0.154329 374 0.623914 0.535328 375 0.168855 0.444635 376 56.1 A 16 1s 3.425251 0.154329 377 0.623914 0.535328 378 0.168855 0.444635 379 57.1 A 17 1s 3.425251 0.154329 380 0.623914 0.535328 381 0.168855 0.444635 382 58.1 A 18 1s 3.425251 0.154329 383 0.623914 0.535328 384 0.168855 0.444635 385 59.1 A 19 1s 3.425251 0.154329 386 0.623914 0.535328 387 0.168855 0.444635 388 60.1 A 20 1s 3.425251 0.154329 389 0.623914 0.535328 390 0.168855 0.444635 391 392 NUCLEAR CHARGE: 70 393 NUMBER OF PRIMITIVE AOS: 180 394 NUMBER OF SYMMETRY AOS: 180 395 NUMBER OF CONTRACTIONS: 60 ( 60A ) 396 NUMBER OF CORE ORBITALS: 10 ( 10A ) 397 NUMBER OF VALENCE ORBITALS: 50 ( 50A ) 398 399 400 NUCLEAR REPULSION ENERGY 452.43145287 401 402 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 403 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 404 405 Eigenvalues of metric 406 407 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 408 409 410 Contracted 2-electron integrals neglected if value below 1.0D-11 411 AO integral compression algorithm 1 Integral accuracy 1.0D-11 412 413 5.767 MB (compressed) written to integral file ( 42.5%) 414 415 Node minimum: 5.767 MB, node maximum: 5.767 MB 416 417 418 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 419 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 420 421 Memory used in sort: 2.23 MW 422 423 SORT1 READ 1716680. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC 424 SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.15 SEC, REAL TIME: 0.25 SEC 425 426 Node minimum: 1675365. Node maximum: 1675365. integrals 427 428 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 429 430 431 ********************************************************************************************************************************** 432 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 433 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 434 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 435 1200 1210 1080 1600 129 960 1650 1300 1700 436 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 437 438 PROGRAMS * TOTAL INT 439 CPU TIMES * 2.56 2.44 440 REAL TIME * 3.87 SEC 441 DISK USED * 20.44 MB 442 ********************************************************************************************************************************** 443 4441PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner 445 446 447 NUMBER OF ELECTRONS: 35+ 34- 448 CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.38E-07 (Energy) 449 MAX. NUMBER OF ITERATIONS: 60 450 INTERPOLATION TYPE: DIIS 451 INTERPOLATION STEPS: 2 (START) 1 (STEP) 452 LEVEL SHIFTS: 0.00 (ALPHA) 0.00 (BETA) 453 454 455 456 Orbital guess generated from atomic densities. Occupancy: 35 457 458 Molecular orbital dump at record 2200.2 459 460 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 461 1 0.000D+00 0.000D+00 -379.49251495 1128.181945 0.000000 0.000000 0.000000 0 462 2 0.129D-01 0.000D+00 -379.55730513 1134.512081 0.000000 0.000000 0.000000 0 463 3 0.241D-02 0.000D+00 -379.56472091 1133.839615 0.000000 0.000000 0.000000 0 464 4 0.126D-02 0.785D-03 -379.56906635 1133.953069 0.000000 0.000000 0.000000 1 465 5 0.737D-03 0.599D-03 -379.57230359 1133.784666 0.000000 0.000000 0.000000 2 466 6 0.199D-02 0.564D-03 -379.57953219 1133.559846 0.000000 0.000000 0.000000 3 467 7 0.328D-02 0.409D-03 -379.58434082 1133.253458 0.000000 0.000000 0.000000 4 468 8 0.574D-03 0.148D-03 -379.58452607 1133.227134 0.000000 0.000000 0.000000 5 469 9 0.412D-03 0.678D-04 -379.58458428 1133.201782 0.000000 0.000000 0.000000 6 470 10 0.653D-04 0.227D-04 -379.58458787 1133.209183 0.000000 0.000000 0.000000 7 471 11 0.371D-04 0.126D-04 -379.58458945 1133.209557 0.000000 0.000000 0.000000 8 472 12 0.365D-04 0.774D-05 -379.58459046 1133.206912 0.000000 0.000000 0.000000 9 473 13 0.187D-04 0.734D-05 -379.58459072 1133.208503 0.000000 0.000000 0.000000 9 474 14 0.736D-05 0.717D-05 -379.58459101 1133.208202 0.000000 0.000000 0.000000 9 475 15 0.139D-04 0.000D+00 -379.58459159 1133.208069 0.000000 0.000000 0.000000 0 476 477 Final alpha occupancy: 35 478 Final beta occupancy: 34 479 480 !UHF STATE 1.1 ENERGY -379.584591585836 481 Nuclear energy 452.43145287 482 One-electron energy -1398.62007873 483 Two-electron energy 566.60403427 484 Virial quotient -1.01011712 485 !UHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 486 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 487 488 ELECTRON ORBITALS FOR POSITIVE SPIN 489 =================================== 490 491 492 Orb Occ Energy Couls-En Coefficients 493 494 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 495 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 496 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 497 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 498 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 499 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 500 501 502 1.1 + -11.3002 -43.7565 0.701451 0.026096 -0.000595 -0.000074 0.000000 0.001790 -0.005094 -0.002101 0.002417 0.000000 503 -0.001920 0.005065 -0.001011 -0.003035 0.000000 -0.701451 -0.026096 -0.000595 -0.000074 0.000000 504 -0.001790 0.005094 -0.002101 0.002417 0.000000 0.001920 -0.005065 -0.001011 -0.003035 0.000000 505 -0.000108 -0.004596 0.002979 0.000676 0.000000 0.000108 0.004596 0.002979 0.000676 0.000000 506 -0.000284 0.000142 0.000030 0.000044 0.000000 0.000284 -0.000142 0.000030 0.000044 0.000000 507 0.000101 -0.000101 0.000100 -0.000100 0.000052 -0.000052 0.000077 -0.000077 0.000070 -0.000070 508 509 2.1 + -11.3001 -43.7565 0.701488 0.025981 -0.000362 -0.000024 0.000000 0.001124 -0.004811 -0.002162 0.002430 0.000000 510 0.001189 -0.004773 0.001071 0.003053 0.000000 0.701488 0.025981 0.000362 0.000024 0.000000 511 0.001124 -0.004811 0.002162 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0.234550 -0.234550 921 922 ELECTRON ORBITALS FOR NEGATIVE SPIN 923 =================================== 924 925 926 Orb Occ Energy Couls-En Coefficients 927 928 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 929 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 930 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 931 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 932 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 933 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 934 935 936 1.1 - -11.2893 -43.7468 0.701726 0.024875 -0.000561 -0.000072 0.000000 0.001161 -0.004925 -0.001977 0.002292 0.000000 937 -0.000993 0.004909 -0.000947 -0.002874 0.000000 -0.701726 -0.024875 -0.000561 -0.000072 0.000000 938 -0.001161 0.004925 -0.001977 0.002292 0.000000 0.000993 -0.004909 -0.000947 -0.002874 0.000000 939 0.000552 -0.004319 0.002803 0.000637 0.000000 -0.000552 0.004319 0.002803 0.000637 0.000000 940 -0.000136 0.000145 0.000033 0.000043 0.000000 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0.086725 -0.563441 0.159147 0.154526 0.000000 1280 -0.088923 0.580949 0.219072 0.008224 0.000000 -0.026175 0.166999 -0.039393 -0.350916 0.000000 1281 0.086725 -0.563441 -0.159147 -0.154526 0.000000 -0.088923 0.580949 -0.219072 -0.008224 0.000000 1282 0.047609 -0.334814 0.049669 -0.029574 0.000000 0.047609 -0.334814 -0.049669 0.029574 0.000000 1283 0.067835 -0.428780 -0.418883 0.218277 0.000000 0.067835 -0.428780 0.418883 -0.218277 0.000000 1284 -0.234863 -0.234863 0.092028 0.092028 0.134107 0.134107 0.489471 0.489471 0.370501 0.370501 1285 1286 51.1 0 0.6054 -15.0468 -0.008282 0.061395 0.092867 -0.516208 0.000000 -0.097689 0.666525 0.053073 0.082670 0.000000 1287 -0.031369 0.225626 -0.496873 -0.217835 0.000000 0.008282 -0.061395 0.092867 -0.516208 0.000000 1288 0.097689 -0.666525 0.053073 0.082670 0.000000 0.031369 -0.225626 -0.496873 -0.217835 0.000000 1289 -0.025269 0.189262 0.095160 -0.261716 0.000000 0.025269 -0.189262 0.095160 -0.261716 0.000000 1290 0.007975 -0.070203 0.457618 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0.194526 -0.003159 0.003159 0.215053 -0.215053 1313 1314 55.1 0 0.7365 -15.4013 -0.021831 0.146291 0.240251 0.222634 0.000000 -0.025696 0.185214 -0.519714 -0.156891 0.000000 1315 0.036900 -0.255594 -0.408668 -0.210468 0.000000 -0.021831 0.146291 -0.240251 -0.222634 0.000000 1316 -0.025696 0.185214 0.519714 0.156891 0.000000 0.036900 -0.255594 0.408668 0.210468 0.000000 1317 0.066336 -0.485265 -0.005718 0.571711 0.000000 0.066336 -0.485265 0.005718 -0.571711 0.000000 1318 -0.061119 0.442352 -0.493836 0.160253 0.000000 -0.061119 0.442352 0.493836 -0.160253 0.000000 1319 0.024426 0.024426 0.162043 0.162043 -0.224272 -0.224272 0.137992 0.137992 -0.152535 -0.152535 1320 1321 56.1 0 0.7512 -14.0389 -0.083281 0.590263 -0.020494 -0.266085 0.000000 0.001636 0.000207 0.017091 0.295412 0.000000 1322 -0.047891 0.332663 -0.069558 -0.388103 0.000000 0.083281 -0.590263 -0.020494 -0.266085 0.000000 1323 -0.001636 -0.000207 0.017091 0.295412 0.000000 0.047891 -0.332663 -0.069558 -0.388103 0.000000 1324 -0.013432 0.109159 0.347384 0.402465 0.000000 0.013432 -0.109159 0.347384 0.402465 0.000000 1325 0.003847 -0.016877 -0.387887 -0.429824 0.000000 -0.003847 0.016877 -0.387887 -0.429824 0.000000 1326 -0.017014 0.017014 -0.181807 0.181807 -0.399593 0.399593 -0.389945 0.389945 0.358475 -0.358475 1327 1328 57.1 0 0.8197 -14.0789 0.026559 -0.184875 -0.445776 0.166451 0.000000 -0.008029 0.057442 -0.284036 0.171650 0.000000 1329 -0.002679 0.013556 -0.357623 -0.006259 0.000000 0.026559 -0.184875 0.445776 -0.166451 0.000000 1330 -0.008029 0.057442 0.284036 -0.171650 0.000000 -0.002679 0.013556 0.357623 0.006259 0.000000 1331 0.017374 -0.151643 -0.607906 -0.158012 0.000000 0.017374 -0.151643 0.607906 0.158012 0.000000 1332 -0.025580 0.188747 0.164502 0.606070 0.000000 -0.025580 0.188747 -0.164502 -0.606070 0.000000 1333 -0.212665 -0.212665 -0.086160 -0.086160 0.297870 0.297870 -0.316489 -0.316489 0.399298 0.399298 1334 1335 58.1 0 0.8361 -14.9374 0.016981 -0.123149 0.224188 -0.393928 0.000000 -0.047615 0.353830 0.067812 -0.230848 0.000000 1336 -0.008742 0.069977 -0.247381 -0.032335 0.000000 -0.016981 0.123149 0.224188 -0.393928 0.000000 1337 0.047615 -0.353830 0.067812 -0.230848 0.000000 0.008742 -0.069977 -0.247381 -0.032335 0.000000 1338 0.070945 -0.551266 -0.402127 0.612311 0.000000 -0.070945 0.551266 -0.402127 0.612311 0.000000 1339 -0.081549 0.610138 -0.375040 0.570041 0.000000 0.081549 -0.610138 -0.375040 0.570041 0.000000 1340 0.086231 -0.086231 0.008276 -0.008276 -0.126318 0.126318 0.100619 -0.100619 -0.105876 0.105876 1341 1342 59.1 0 0.9023 -15.7218 -0.005282 0.036740 -0.064120 0.670842 0.000000 0.008745 -0.067113 -0.483568 0.231555 0.000000 1343 -0.006774 0.050170 -0.334833 -0.443135 0.000000 -0.005282 0.036740 0.064120 -0.670842 0.000000 1344 0.008745 -0.067113 0.483568 -0.231555 0.000000 -0.006774 0.050170 0.334833 0.443135 0.000000 1345 -0.035142 0.285492 0.349170 -0.466005 0.000000 -0.035142 0.285492 -0.349170 0.466005 0.000000 1346 0.051331 -0.398402 0.245074 -0.424556 0.000000 0.051331 -0.398402 -0.245074 0.424556 0.000000 1347 0.083415 0.083415 -0.019081 -0.019081 0.133654 0.133654 0.070787 0.070787 -0.126454 -0.126454 1348 1349 60.1 0 0.9158 -15.9656 0.027051 -0.207109 0.656865 0.177416 0.000000 -0.042111 0.315872 -0.210350 -0.525430 0.000000 1350 0.044235 -0.333366 -0.389520 0.451422 0.000000 -0.027051 0.207109 0.656865 0.177416 0.000000 1351 0.042111 -0.315872 -0.210350 -0.525430 0.000000 -0.044235 0.333366 -0.389520 0.451422 0.000000 1352 0.011590 -0.074292 0.450862 0.048751 0.000000 -0.011590 0.074292 0.450862 0.048751 0.000000 1353 0.010058 -0.084660 -0.067505 -0.332922 0.000000 -0.010058 0.084660 -0.067505 -0.332922 0.000000 1354 0.302883 -0.302883 0.266699 -0.266699 -0.102922 0.102922 -0.136282 0.136282 0.235912 -0.235912 1355 1356 NATURAL SPIN ORBITALS 1357 ===================== 1358 1359 1360 Orb Occ Energy Coefficients 1361 1362 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 1363 3 1s 3 1s 3 2px 3 2py 3 2pz 4 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-0.001610 -0.226126 -0.003718 0.000238 -0.000376 -0.001610 1732 -0.009289 -0.011491 0.002661 0.003779 0.001182 0.000761 0.002363 -0.002544 0.001936 -0.002240 1733 1734 53.1 0 0.0000 0.548899 0.006556 0.001461 0.002216 -0.004212 0.127289 -0.001869 -0.004006 0.004506 -0.023970 1735 -0.133469 -0.002304 -0.001246 -0.005921 0.027798 -0.429397 -0.010382 0.000216 0.003436 -0.004212 1736 0.347225 0.013240 -0.004444 0.005017 -0.023970 0.402380 -0.016582 -0.011483 0.008295 0.027798 1737 0.071083 0.002257 0.005162 -0.002548 0.001831 -0.040372 0.005320 0.001159 0.002743 0.001831 1738 -0.350659 -0.007990 0.001021 -0.000820 -0.000538 -0.252900 -0.005251 -0.000187 0.000328 -0.000538 1739 -0.022693 -0.001918 0.000378 -0.003309 -0.001360 -0.000143 0.002965 0.003779 0.002626 0.003315 1740 1741 54.1 0 0.0000 0.791410 0.019583 0.002660 0.001084 -0.003291 -0.075958 -0.013852 -0.004571 0.005336 -0.018726 1742 0.058254 0.012154 -0.006826 0.014613 0.021717 0.506040 0.011881 -0.001268 -0.001202 -0.003291 1743 -0.087262 -0.009745 0.004751 -0.002035 -0.018726 -0.156949 0.003420 0.006945 -0.019497 0.021717 1744 -0.071830 -0.010988 0.004142 0.003810 0.001430 -0.005979 -0.005421 -0.003307 -0.001897 0.001430 1745 0.232799 0.005972 -0.000921 0.001263 -0.000420 0.077198 0.001843 0.000238 -0.000509 -0.000420 1746 0.019395 0.015267 -0.001544 -0.002990 0.001875 0.000680 -0.000856 -0.002691 -0.000490 -0.002286 1747 1748 55.1 0 0.0000 -0.000833 -0.000513 0.001991 0.001609 0.000003 0.098488 -0.006042 0.004549 0.001021 0.000019 1749 0.346071 0.027836 -0.015830 0.011880 -0.000022 -0.009933 -0.006074 -0.001782 0.000139 0.000003 1750 0.353113 0.007696 -0.002804 0.001727 0.000019 0.296745 0.004931 0.001946 0.002114 -0.000022 1751 -0.135994 -0.003258 0.000198 0.000452 -0.000001 0.141103 -0.005990 0.004427 -0.006117 -0.000001 1752 -0.007508 0.001195 -0.000736 0.000963 0.000000 0.779519 0.015132 0.000222 -0.000241 0.000000 1753 -0.003555 0.018502 -0.002773 -0.004537 0.001506 -0.000175 -0.008661 -0.000106 -0.007477 0.000007 1754 1755 56.1 0 0.0000 0.004902 -0.002216 0.006990 -0.002059 0.001011 0.798776 0.017875 0.003316 -0.000557 0.005753 1756 0.003030 -0.015512 -0.007430 -0.002186 -0.006671 0.049440 0.003599 0.000883 -0.001452 0.001011 1757 -0.321169 -0.004888 0.002858 -0.000571 0.005753 0.066833 -0.002085 -0.012154 0.006319 -0.006671 1758 -0.487160 -0.010107 -0.000057 0.000601 -0.000439 -0.027199 -0.000475 -0.000758 0.000468 -0.000439 1759 -0.063401 0.003479 -0.002650 0.002986 0.000129 -0.058266 -0.000951 0.000100 -0.000106 0.000129 1760 -0.012361 -0.002096 -0.007102 0.004174 0.005318 0.000298 0.000669 0.000234 0.000577 -0.000240 1761 1762 57.1 0 0.0000 0.010393 -0.011058 -0.004640 -0.003324 -0.001078 0.466423 0.010057 0.001073 -0.004217 -0.006137 1763 0.018253 0.001432 -0.008365 0.004418 0.007117 0.088298 0.003328 0.000170 -0.001081 -0.001078 1764 -0.119212 -0.010116 -0.002784 -0.001745 -0.006137 0.119463 0.021908 0.013030 -0.010745 0.007117 1765 0.831955 0.016863 -0.000534 -0.000331 0.000469 0.030304 -0.001445 -0.000463 -0.001073 0.000469 1766 0.191467 -0.004371 0.004646 -0.005052 -0.000138 0.082668 0.001517 -0.000003 -0.000091 -0.000138 1767 0.018230 0.007777 -0.008488 -0.000364 -0.009092 -0.000066 -0.000915 -0.001423 -0.000594 -0.000475 1768 1769 58.1 0 0.0000 0.003678 0.000533 0.000614 0.000254 0.001371 0.015900 -0.003552 0.003185 0.001113 0.007805 1770 0.118700 0.008474 -0.006373 0.002461 -0.009051 -0.007973 -0.009604 0.007905 0.001945 0.001371 1771 0.044518 0.000961 0.001032 0.003212 0.007805 0.013904 0.004924 0.001695 -0.002131 -0.009051 1772 -0.039292 -0.002381 -0.000511 0.001145 -0.000596 0.945901 0.025073 -0.001904 0.004510 -0.000596 1773 0.107358 0.002704 -0.000401 0.000460 0.000175 -0.257631 -0.015059 -0.005950 0.006474 0.000175 1774 0.003787 0.005506 -0.000068 -0.003431 0.000664 -0.011255 0.003711 -0.001255 0.004121 -0.001082 1775 1776 59.1 0 0.0000 0.080082 0.002693 0.002810 0.000797 0.002878 0.040708 0.001347 0.000841 0.001581 0.016380 1777 0.011593 0.007028 -0.002316 -0.005039 -0.018996 -0.507615 -0.009404 0.000069 0.000681 0.002878 1778 0.083731 0.003880 -0.004585 0.003799 0.016380 -0.022755 0.009679 0.011593 -0.010906 -0.018996 1779 -0.134991 -0.013669 -0.004398 0.007325 -0.001251 -0.123633 0.001264 0.002853 0.000673 -0.001251 1780 0.826574 0.019063 -0.002021 0.002109 0.000368 -0.042507 0.000139 0.000627 -0.000594 0.000368 1781 0.016536 -0.000019 0.000933 -0.003008 0.003083 0.001065 0.000434 -0.009438 0.000440 -0.008565 1782 1783 60.1 0 0.0000 0.005024 -0.000404 -0.000648 -0.001183 0.008986 0.033960 -0.001065 0.003401 0.000698 0.051139 1784 0.893031 0.007711 0.016539 -0.017389 -0.059306 -0.029211 -0.005831 -0.002379 -0.003839 0.008986 1785 0.070058 0.002659 0.000851 -0.000421 0.051139 -0.124794 -0.009585 -0.001329 0.002122 -0.059306 1786 0.055624 0.002423 0.000438 -0.001093 -0.003906 -0.198630 0.000482 -0.001271 0.002825 -0.003906 1787 -0.085693 -0.002407 0.000453 -0.000575 0.001148 -0.343890 -0.005396 0.000415 -0.000691 0.001148 1788 -0.003177 -0.032078 0.002436 0.000351 -0.000775 0.001349 0.003490 0.001050 0.002982 0.000819 1789 1790 NATURAL CHARGE ORBITALS 1791 ======================= 1792 1793 1794 Orb Occ Energy Coefficients 1795 1796 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 1797 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 1798 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 1799 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 1800 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 1801 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1802 1803 1804 1.1 2.00000 -11.288166 0.704615 0.015244 0.001547 0.001252 0.000000 -0.021968 -0.008542 -0.006479 0.003441 0.000000 1805 0.002721 -0.006007 0.003890 0.007835 0.000000 0.704615 0.015244 -0.001547 -0.001252 0.000000 1806 -0.021968 -0.008542 0.006479 -0.003441 0.000000 0.002721 -0.006007 -0.003890 -0.007835 0.000000 1807 -0.010000 -0.005467 0.004493 0.001144 0.000000 -0.010000 -0.005467 -0.004493 -0.001144 0.000000 1808 -0.003230 0.000306 -0.000098 0.000321 0.000000 -0.003230 0.000306 0.000098 -0.000321 0.000000 1809 0.000803 0.000803 -0.001646 -0.001646 0.000456 0.000456 -0.000077 -0.000077 -0.000109 -0.000109 1810 1811 2.1 2.00000 -11.288046 0.705312 0.014020 0.002393 0.001236 0.000000 0.002680 -0.006936 -0.003680 0.006596 0.000000 1812 -0.002359 0.008108 -0.001176 -0.008086 0.000000 -0.705312 -0.014020 0.002393 0.001236 0.000000 1813 -0.002680 0.006936 -0.003680 0.006596 0.000000 0.002359 -0.008108 -0.001176 -0.008086 0.000000 1814 -0.006755 -0.005433 0.004507 0.001143 0.000000 0.006755 0.005433 0.004507 0.001143 0.000000 1815 -0.002930 0.000250 -0.000117 0.000376 0.000000 0.002930 -0.000250 -0.000117 0.000376 0.000000 1816 0.002188 -0.002188 0.002332 -0.002332 0.000525 -0.000525 0.000043 -0.000043 0.000082 -0.000082 1817 1818 3.1 2.00000 -11.261058 -0.000654 -0.005448 0.001364 0.002350 0.000000 0.054935 0.007724 -0.004622 -0.001544 0.000000 1819 -0.699822 -0.024194 0.000537 0.001035 0.000000 0.000654 0.005448 0.001364 0.002350 0.000000 1820 -0.054934 -0.007724 -0.004622 -0.001544 0.000000 0.699820 0.024194 0.000537 0.001035 0.000000 1821 -0.009760 -0.000003 0.000002 -0.000024 0.000000 0.009760 0.000003 0.000002 -0.000024 0.000000 1822 0.000665 -0.000012 0.000081 0.000123 0.000000 -0.000665 0.000012 0.000081 0.000123 0.000000 1823 -0.004526 0.004526 -0.001237 0.001237 0.000128 -0.000128 0.000047 -0.000047 -0.000171 0.000171 1824 1825 4.1 2.00000 -11.261050 -0.003117 -0.004259 0.000939 0.002865 0.000000 -0.054225 -0.007357 0.004443 0.001587 0.000000 1826 0.699858 0.024408 -0.000590 -0.001025 0.000000 -0.003117 -0.004259 -0.000939 -0.002865 0.000000 1827 -0.054225 -0.007357 -0.004444 -0.001587 0.000000 0.699860 0.024408 0.000590 0.001025 0.000000 1828 0.003761 0.000088 0.000133 -0.000018 0.000000 0.003761 0.000088 -0.000133 0.000018 0.000000 1829 0.002101 -0.000089 0.000137 0.000054 0.000000 0.002101 -0.000089 -0.000137 -0.000054 0.000000 1830 -0.004715 -0.004715 0.001130 0.001130 -0.000005 -0.000005 -0.000075 -0.000075 0.000174 0.000174 1831 1832 5.1 2.00000 -11.249040 0.000567 0.005396 -0.002268 0.003407 0.000000 -0.702028 -0.015348 -0.002910 0.001740 0.000000 1833 -0.057248 0.008429 0.007693 0.000911 0.000000 -0.000567 -0.005396 -0.002268 0.003407 0.000000 1834 0.702029 0.015348 -0.002910 0.001740 0.000000 0.057248 -0.008429 0.007693 0.000911 0.000000 1835 -0.029638 -0.001006 0.000224 0.000048 0.000000 0.029638 0.001006 0.000224 0.000048 0.000000 1836 -0.004638 0.000259 -0.000232 0.000241 0.000000 0.004638 -0.000259 -0.000232 0.000241 0.000000 1837 0.000318 -0.000318 0.007491 -0.007491 0.000410 -0.000410 -0.000051 0.000051 -0.000096 0.000096 1838 1839 6.1 2.00000 -11.248994 0.023819 -0.004604 0.002986 -0.002524 0.000000 0.702112 0.015497 0.002872 -0.002105 0.000000 1840 0.057048 -0.007702 -0.007504 -0.001269 0.000000 0.023819 -0.004604 -0.002986 0.002524 0.000000 1841 0.702111 0.015497 -0.002872 0.002105 0.000000 0.057048 -0.007702 0.007504 0.001269 0.000000 1842 -0.011918 -0.000541 0.000240 0.000148 0.000000 -0.011918 -0.000541 -0.000240 -0.000148 0.000000 1843 0.007061 0.000180 -0.000002 0.000105 0.000000 0.007061 0.000180 0.000002 -0.000105 0.000000 1844 0.000031 0.000031 -0.008029 -0.008029 0.000169 0.000169 -0.000091 -0.000091 0.000003 0.000003 1845 1846 7.1 2.00000 -11.226436 0.011952 -0.006053 -0.006141 -0.001244 0.000000 0.012525 -0.000612 -0.000404 -0.002024 0.000000 1847 -0.002856 0.000636 -0.000131 -0.000304 0.000000 0.011952 -0.006053 0.006141 0.001244 0.000000 1848 0.012525 -0.000612 0.000404 0.002024 0.000000 -0.002856 0.000636 0.000131 0.000304 0.000000 1849 0.703431 0.016923 0.000298 -0.002182 0.000000 0.703431 0.016923 -0.000298 0.002182 0.000000 1850 -0.036514 -0.007792 0.004212 -0.004675 0.000000 -0.036514 -0.007792 -0.004212 0.004675 0.000000 1851 0.000402 0.000402 -0.001986 -0.001986 -0.008256 -0.008256 0.000929 0.000929 0.001255 0.001255 1852 1853 8.1 2.00000 -11.225969 0.008414 -0.005953 -0.006154 -0.001110 0.000000 -0.029016 0.001153 -0.002640 -0.002406 0.000000 1854 -0.012836 0.001875 0.002565 0.000252 0.000000 -0.008414 0.005953 -0.006154 -0.001110 0.000000 1855 0.029016 -0.001153 -0.002640 -0.002406 0.000000 0.012836 -0.001875 0.002565 0.000252 0.000000 1856 0.703273 0.016839 0.000267 -0.002205 0.000000 -0.703274 -0.016839 0.000267 -0.002205 0.000000 1857 -0.028677 -0.007644 0.004200 -0.004676 0.000000 0.028677 0.007644 0.004200 -0.004676 0.000000 1858 0.000281 -0.000281 -0.001624 0.001624 -0.008207 0.008207 -0.000859 0.000859 -0.001193 0.001193 1859 1860 9.1 2.00000 -11.203361 -0.003291 -0.000002 -0.000308 -0.000983 0.000000 0.006078 -0.000642 -0.000092 -0.000425 0.000000 1861 0.000339 -0.000262 -0.000199 0.000870 0.000000 0.003291 0.000002 -0.000308 -0.000983 0.000000 1862 -0.006078 0.000642 -0.000092 -0.000425 0.000000 -0.000339 0.000262 -0.000199 0.000870 0.000000 1863 -0.030639 0.007299 0.004606 -0.005453 0.000000 0.030639 -0.007299 0.004606 -0.005453 0.000000 1864 -0.704454 -0.014880 0.000792 -0.000655 0.000000 0.704454 0.014880 0.000792 -0.000655 0.000000 1865 -0.000711 0.000711 -0.000646 0.000646 -0.000630 0.000630 -0.008075 0.008075 -0.007450 0.007450 1866 1867 10.1 2.00000 -11.203219 0.003615 0.000046 0.000002 0.001127 0.000000 -0.006447 -0.000068 -0.001120 -0.001048 0.000000 1868 -0.003062 0.000956 0.001165 0.001159 0.000000 0.003615 0.000046 -0.000002 -0.001127 0.000000 1869 -0.006447 -0.000068 0.001120 0.001048 0.000000 -0.003062 0.000956 -0.001165 -0.001159 0.000000 1870 0.038749 -0.007005 -0.004681 0.005424 0.000000 0.038749 -0.007005 0.004681 -0.005424 0.000000 1871 0.704066 0.014789 -0.000732 0.000593 0.000000 0.704066 0.014789 0.000732 -0.000593 0.000000 1872 0.000694 0.000694 -0.001162 -0.001162 0.000468 0.000468 -0.008068 -0.008068 -0.007457 -0.007457 1873 1874 11.1 2.00000 -0.874367 -0.006728 0.013636 0.011094 -0.008375 0.000000 0.019546 -0.063606 0.044472 0.011415 0.000000 1875 -0.098874 0.298346 -0.245657 0.200858 0.000000 -0.006728 0.013636 -0.011094 0.008375 0.000000 1876 0.019546 -0.063606 -0.044472 -0.011415 0.000000 -0.098874 0.298346 0.245657 -0.200858 0.000000 1877 0.001110 -0.014912 0.014203 0.010286 0.000000 0.001110 -0.014912 -0.014203 -0.010286 0.000000 1878 -0.000905 -0.001952 -0.001777 0.004492 0.000000 -0.000905 -0.001952 0.001777 -0.004492 0.000000 1879 0.346923 0.346923 -0.026917 -0.026917 0.006591 0.006591 0.002840 0.002840 0.009722 0.009722 1880 1881 12.1 2.00000 -0.869918 -0.006205 -0.010974 0.008333 -0.022562 0.000000 -0.024090 0.093483 -0.026876 -0.023539 0.000000 1882 0.096630 -0.286584 0.250211 -0.208199 0.000000 0.006205 0.010974 0.008333 -0.022562 0.000000 1883 0.024090 -0.093483 -0.026876 -0.023539 0.000000 -0.096630 0.286584 0.250211 -0.208199 0.000000 1884 0.000851 -0.008824 0.010575 0.004560 0.000000 -0.000851 0.008824 0.010575 0.004560 0.000000 1885 -0.000915 -0.003530 -0.001252 0.002712 0.000000 0.000915 0.003530 -0.001252 0.002712 0.000000 1886 0.348361 -0.348361 0.017103 -0.017103 0.007513 -0.007513 -0.004704 0.004704 -0.008694 0.008694 1887 1888 13.1 2.00000 -0.815025 -0.005110 -0.004805 0.006772 0.009344 0.000000 0.012246 -0.035743 0.286681 0.269117 0.000000 1889 0.090236 -0.278648 -0.232454 0.013551 0.000000 0.005110 0.004805 0.006772 0.009344 0.000000 1890 -0.012246 0.035743 0.286681 0.269117 0.000000 -0.090236 0.278648 -0.232454 0.013551 0.000000 1891 0.005712 -0.001926 -0.002997 0.005618 0.000000 -0.005712 0.001926 -0.002997 0.005618 0.000000 1892 -0.000356 0.002631 -0.000773 0.002881 0.000000 0.000356 -0.002631 -0.000773 0.002881 0.000000 1893 -0.028209 0.028209 0.260111 -0.260111 -0.001724 0.001724 0.002723 -0.002723 0.005512 -0.005512 1894 1895 14.1 2.00000 -0.906841 -0.001534 0.030037 0.016359 0.030999 0.000000 0.019955 -0.049473 0.309803 0.194655 0.000000 1896 0.091817 -0.260474 -0.254669 -0.018400 0.000000 -0.001534 0.030037 -0.016359 -0.030999 0.000000 1897 0.019955 -0.049473 -0.309803 -0.194655 0.000000 0.091817 -0.260474 0.254669 0.018400 0.000000 1898 0.005375 -0.024356 0.017352 0.003836 0.000000 0.005375 -0.024356 -0.017352 -0.003836 0.000000 1899 0.001247 0.003894 -0.003297 0.003181 0.000000 0.001247 0.003894 0.003297 -0.003181 0.000000 1900 0.021623 0.021623 0.203320 0.203320 0.006043 0.006043 -0.000961 -0.000961 0.005999 0.005999 1901 1902 15.1 1.99999 -1.040133 0.002285 -0.032861 0.017373 0.009657 0.000000 -0.123228 0.396378 -0.070469 0.172263 0.000000 1903 -0.058724 0.148383 0.151103 0.021304 0.000000 -0.002285 0.032861 0.017373 0.009657 0.000000 1904 0.123228 -0.396378 -0.070469 0.172263 0.000000 0.058724 -0.148383 0.151103 0.021304 0.000000 1905 0.000003 -0.006481 0.003833 -0.003735 0.000000 -0.000003 0.006481 0.003833 -0.003735 0.000000 1906 -0.001829 -0.000119 -0.000969 0.000562 0.000000 0.001829 0.000119 -0.000969 0.000562 0.000000 1907 0.023902 -0.023902 0.240382 -0.240382 0.001994 -0.001994 -0.001934 0.001934 -0.002289 0.002289 1908 1909 16.1 1.99999 -0.984233 0.003388 -0.019710 0.027588 -0.035729 0.000000 -0.113061 0.367084 -0.046252 0.236549 0.000000 1910 -0.045917 0.120246 0.101831 0.010567 0.000000 0.003388 -0.019710 -0.027588 0.035729 0.000000 1911 -0.113061 0.367084 0.046252 -0.236549 0.000000 -0.045917 0.120246 -0.101831 -0.010567 0.000000 1912 0.001792 0.001874 -0.004377 -0.005111 0.000000 0.001792 0.001874 0.004377 0.005111 0.000000 1913 0.000112 -0.000145 0.000283 -0.002689 0.000000 0.000112 -0.000145 -0.000283 0.002689 0.000000 1914 -0.036778 -0.036778 0.287917 0.287917 0.003003 0.003003 0.000246 0.000246 -0.003368 -0.003368 1915 1916 17.1 1.99991 -0.780898 0.017521 -0.062618 -0.034710 0.401574 0.000000 -0.062082 0.186873 0.070088 -0.181473 0.000000 1917 0.051409 -0.141569 0.088605 0.294516 0.000000 0.017521 -0.062618 0.034710 -0.401574 0.000000 1918 -0.062082 0.186873 -0.070088 0.181473 0.000000 0.051409 -0.141569 -0.088605 -0.294516 0.000000 1919 -0.002312 0.012548 -0.026290 0.034058 0.000000 -0.002312 0.012548 0.026290 -0.034058 0.000000 1920 0.001171 -0.003557 0.008346 -0.002470 0.000000 0.001171 -0.003557 -0.008346 0.002470 0.000000 1921 0.123882 0.123882 -0.108346 -0.108346 -0.009132 -0.009132 0.001455 0.001455 0.006924 0.006924 1922 1923 18.1 1.99989 -0.829406 0.023279 -0.082098 -0.010246 0.370870 0.000000 -0.030782 0.090728 0.180475 -0.132817 0.000000 1924 -0.053259 0.143792 -0.114731 -0.292518 0.000000 -0.023279 0.082098 -0.010246 0.370870 0.000000 1925 0.030782 -0.090728 0.180475 -0.132817 0.000000 0.053259 -0.143792 -0.114731 -0.292518 0.000000 1926 -0.003382 0.014629 -0.028239 0.041362 0.000000 0.003382 -0.014629 -0.028239 0.041362 0.000000 1927 0.001424 -0.002305 0.011775 -0.009254 0.000000 -0.001424 0.002305 0.011775 -0.009254 0.000000 1928 0.073180 -0.073180 -0.027512 0.027512 0.002095 -0.002095 -0.001470 0.001470 -0.007806 0.007806 1929 1930 19.1 1.99976 -0.949630 0.095460 -0.309961 0.305664 -0.019625 0.000000 0.067381 -0.187562 -0.112545 0.209311 0.000000 1931 -0.039366 0.106068 0.010743 -0.148698 0.000000 -0.095460 0.309961 0.305664 -0.019625 0.000000 1932 -0.067381 0.187562 -0.112545 0.209311 0.000000 0.039366 -0.106068 0.010743 -0.148698 0.000000 1933 -0.007781 0.031068 -0.106373 -0.079464 0.000000 0.007781 -0.031068 -0.106373 -0.079464 0.000000 1934 0.000280 -0.005267 -0.015265 -0.018772 0.000000 -0.000280 0.005267 -0.015265 -0.018772 0.000000 1935 0.055780 -0.055780 0.065530 -0.065530 -0.073232 0.073232 0.001011 -0.001011 -0.002462 0.002462 1936 1937 20.1 1.99975 -0.959156 0.081668 -0.254760 0.285258 -0.009894 0.000000 0.044306 -0.106511 -0.217654 0.149380 0.000000 1938 0.023280 -0.043184 0.123806 0.157419 0.000000 0.081668 -0.254760 -0.285258 0.009894 0.000000 1939 0.044306 -0.106511 0.217654 -0.149380 0.000000 0.023280 -0.043184 -0.123806 -0.157419 0.000000 1940 -0.005607 0.029709 -0.131210 -0.100295 0.000000 -0.005607 0.029709 0.131210 0.100295 0.000000 1941 0.000330 -0.002758 -0.016992 -0.030459 0.000000 0.000330 -0.002758 0.016992 0.030459 0.000000 1942 -0.025140 -0.025140 -0.006803 -0.006803 -0.099188 -0.099188 -0.005241 -0.005241 0.002549 0.002549 1943 1944 21.1 1.99959 -0.827489 0.054944 -0.180381 -0.051227 -0.056357 0.000000 0.016562 -0.042464 -0.064395 0.052974 0.000000 1945 0.003406 -0.027718 0.029206 -0.000731 0.000000 -0.054944 0.180381 -0.051227 -0.056357 0.000000 1946 -0.016562 0.042464 -0.064395 0.052974 0.000000 -0.003406 0.027718 0.029206 -0.000731 0.000000 1947 -0.039275 0.139430 0.154801 0.272922 0.000000 0.039275 -0.139430 0.154801 0.272922 0.000000 1948 0.002784 -0.017641 0.156329 0.118054 0.000000 -0.002784 0.017641 0.156329 0.118054 0.000000 1949 0.026181 -0.026181 0.015995 -0.015995 0.277287 -0.277287 -0.122975 0.122975 0.092117 -0.092117 1950 1951 22.1 1.99958 -0.844588 0.057723 -0.186989 -0.023837 -0.048399 0.000000 0.024004 -0.072342 -0.063452 0.061212 0.000000 1952 -0.004597 0.034971 0.011840 0.014918 0.000000 0.057723 -0.186989 0.023837 0.048399 0.000000 1953 0.024004 -0.072342 0.063452 -0.061212 0.000000 -0.004597 0.034971 -0.011840 -0.014918 0.000000 1954 -0.041076 0.146560 0.132069 0.274316 0.000000 -0.041076 0.146560 -0.132069 -0.274316 0.000000 1955 0.002852 -0.016682 0.163046 0.106769 0.000000 0.002852 -0.016682 -0.163046 -0.106769 0.000000 1956 0.005155 0.005155 0.016227 0.016227 0.274107 0.274107 0.126299 0.126299 -0.087381 -0.087381 1957 1958 23.1 1.99953 -0.486456 0.000000 0.000000 0.000000 0.000000 0.030980 0.000000 0.000000 0.000000 0.000000 0.470810 1959 0.000000 0.000000 0.000000 0.000000 0.449457 0.000000 0.000000 0.000000 0.000000 -0.030980 1960 0.000000 0.000000 0.000000 0.000000 -0.470810 0.000000 0.000000 0.000000 0.000000 -0.449457 1961 0.000000 0.000000 0.000000 0.000000 0.014034 0.000000 0.000000 0.000000 0.000000 -0.014034 1962 0.000000 0.000000 0.000000 0.000000 -0.000738 0.000000 0.000000 0.000000 0.000000 0.000738 1963 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1964 1965 24.1 1.99936 -0.705189 0.013655 -0.034760 -0.061209 0.015614 0.000000 -0.009580 0.037414 0.039121 -0.015483 0.000000 1966 0.002580 -0.009509 -0.026497 0.041586 0.000000 0.013655 -0.034760 0.061209 -0.015614 0.000000 1967 -0.009580 0.037414 -0.039121 0.015483 0.000000 0.002580 -0.009509 0.026497 -0.041586 0.000000 1968 0.003858 -0.030741 0.144171 -0.248701 0.000000 0.003858 -0.030741 -0.144171 0.248701 0.000000 1969 -0.010078 0.020770 0.002808 0.360598 0.000000 -0.010078 0.020770 -0.002808 -0.360598 0.000000 1970 0.030001 0.030001 0.003283 0.003283 -0.192504 -0.192504 0.101325 0.101325 -0.289308 -0.289308 1971 1972 25.1 1.99936 -0.708095 0.016886 -0.047832 -0.063001 0.015849 0.000000 -0.012804 0.050938 0.033618 -0.020933 0.000000 1973 0.002693 -0.013347 -0.008265 -0.051129 0.000000 -0.016886 0.047832 -0.063001 0.015849 0.000000 1974 0.012804 -0.050938 0.033618 -0.020933 0.000000 -0.002693 0.013347 -0.008265 -0.051129 0.000000 1975 0.006392 -0.036999 0.141715 -0.256907 0.000000 -0.006392 0.036999 0.141715 -0.256907 0.000000 1976 -0.009931 0.021032 -0.005307 0.352905 0.000000 0.009931 -0.021032 -0.005307 0.352905 0.000000 1977 0.017331 -0.017331 0.011182 -0.011182 -0.200559 0.200559 -0.093319 0.093319 0.284594 -0.284594 1978 1979 26.1 1.99902 -0.687368 -0.060245 0.208741 0.181995 0.025141 0.000000 0.004667 -0.030683 -0.010960 0.005893 0.000000 1980 0.000096 0.010699 0.027873 0.008895 0.000000 0.060245 -0.208741 0.181995 0.025141 0.000000 1981 -0.004667 0.030683 -0.010960 0.005893 0.000000 -0.000096 -0.010699 0.027873 0.008895 0.000000 1982 0.026512 -0.098232 -0.254449 0.033300 0.000000 -0.026512 0.098232 -0.254449 0.033300 0.000000 1983 -0.007652 0.044592 0.356336 0.010599 0.000000 0.007652 -0.044592 0.356336 0.010599 0.000000 1984 -0.010592 0.010592 -0.017961 0.017961 -0.099498 0.099498 -0.311037 0.311037 0.070470 -0.070470 1985 1986 27.1 1.99901 -0.695520 -0.061265 0.214756 0.158604 0.023724 0.000000 0.002359 -0.018074 -0.010960 0.004809 0.000000 1987 -0.008372 0.025386 0.000412 -0.007018 0.000000 -0.061265 0.214756 -0.158604 -0.023724 0.000000 1988 0.002359 -0.018074 0.010960 -0.004809 0.000000 -0.008372 0.025386 -0.000412 0.007018 0.000000 1989 0.036169 -0.127402 -0.251928 0.037033 0.000000 0.036169 -0.127402 0.251928 -0.037033 0.000000 1990 -0.006945 0.045158 0.359215 -0.006689 0.000000 -0.006945 0.045158 -0.359215 0.006689 0.000000 1991 -0.023034 -0.023034 -0.022331 -0.022331 -0.105655 -0.105655 0.307794 0.307794 -0.058857 -0.058857 1992 1993 28.1 1.99886 -1.037506 -0.074565 0.222431 0.210272 0.046851 0.000000 0.001273 -0.011807 -0.030907 -0.018708 0.000000 1994 -0.002217 0.002391 0.030069 0.008338 0.000000 -0.074565 0.222431 -0.210272 -0.046851 0.000000 1995 0.001273 -0.011807 0.030907 0.018708 0.000000 -0.002217 0.002391 -0.030069 -0.008338 0.000000 1996 -0.122489 0.379935 -0.130500 -0.030489 0.000000 -0.122489 0.379935 0.130500 0.030489 0.000000 1997 0.021872 -0.094630 -0.091039 0.115323 0.000000 0.021872 -0.094630 0.091039 -0.115323 0.000000 1998 -0.027267 -0.027267 -0.041077 -0.041077 0.063640 0.063640 -0.065026 -0.065026 -0.115889 -0.115889 1999 2000 29.1 1.99885 -1.039988 -0.068469 0.201893 0.203882 0.041702 0.000000 0.005641 -0.030931 -0.006220 -0.011480 0.000000 2001 -0.008153 0.037460 0.009309 -0.003448 0.000000 0.068469 -0.201893 0.203882 0.041702 0.000000 2002 -0.005641 0.030931 -0.006220 -0.011480 0.000000 0.008153 -0.037460 0.009309 -0.003448 0.000000 2003 -0.125476 0.387611 -0.105504 -0.036505 0.000000 0.125476 -0.387611 -0.105504 -0.036505 0.000000 2004 0.019471 -0.089258 -0.111930 0.125118 0.000000 -0.019471 0.089258 -0.111930 0.125118 0.000000 2005 -0.016041 0.016041 -0.025627 0.025627 0.070681 -0.070681 0.077811 -0.077811 0.115242 -0.115242 2006 2007 30.1 1.99821 -1.091101 0.002145 -0.012818 -0.015802 0.023547 0.000000 -0.001207 0.005030 0.024628 -0.009794 0.000000 2008 -0.007549 0.024643 -0.034450 -0.004223 0.000000 -0.002145 0.012818 -0.015802 0.023547 0.000000 2009 0.001207 -0.005030 0.024628 -0.009794 0.000000 0.007549 -0.024643 -0.034450 -0.004223 0.000000 2010 -0.054137 0.136642 0.097206 -0.112513 0.000000 0.054137 -0.136642 0.097206 -0.112513 0.000000 2011 -0.142415 0.444125 -0.030094 -0.013892 0.000000 0.142415 -0.444125 -0.030094 -0.013892 0.000000 2012 -0.018860 0.018860 0.000579 -0.000579 -0.011511 0.011511 -0.111605 0.111605 -0.171943 0.171943 2013 2014 31.1 1.99820 -1.096491 0.001264 -0.011823 -0.004314 0.023132 0.000000 -0.007039 0.024461 -0.001378 -0.017609 0.000000 2015 0.009487 -0.033258 0.025849 0.005680 0.000000 0.001264 -0.011823 0.004314 -0.023132 0.000000 2016 -0.007039 0.024461 0.001378 0.017609 0.000000 0.009487 -0.033258 -0.025849 -0.005680 0.000000 2017 -0.056563 0.144663 0.087706 -0.112889 0.000000 -0.056563 0.144663 -0.087706 0.112889 0.000000 2018 -0.141853 0.441716 -0.026220 -0.013175 0.000000 -0.141853 0.441716 0.026220 0.013175 0.000000 2019 -0.012885 -0.012885 -0.005634 -0.005634 -0.011628 -0.011628 0.115249 0.115249 0.169800 0.169800 2020 2021 32.1 1.98081 -0.661417 0.000000 0.000000 0.000000 0.000000 0.331335 0.000000 0.000000 0.000000 0.000000 0.314405 2022 0.000000 0.000000 0.000000 0.000000 0.313208 0.000000 0.000000 0.000000 0.000000 0.331335 2023 0.000000 0.000000 0.000000 0.000000 0.314405 0.000000 0.000000 0.000000 0.000000 0.313208 2024 0.000000 0.000000 0.000000 0.000000 0.137451 0.000000 0.000000 0.000000 0.000000 0.137451 2025 0.000000 0.000000 0.000000 0.000000 0.057235 0.000000 0.000000 0.000000 0.000000 0.057235 2026 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2027 2028 33.1 1.90976 -0.553648 0.000000 0.000000 0.000000 0.000000 0.322967 0.000000 0.000000 0.000000 0.000000 0.079741 2029 0.000000 0.000000 0.000000 0.000000 -0.123054 0.000000 0.000000 0.000000 0.000000 -0.322967 2030 0.000000 0.000000 0.000000 0.000000 -0.079741 0.000000 0.000000 0.000000 0.000000 0.123054 2031 0.000000 0.000000 0.000000 0.000000 0.400366 0.000000 0.000000 0.000000 0.000000 -0.400366 2032 0.000000 0.000000 0.000000 0.000000 0.285848 0.000000 0.000000 0.000000 0.000000 -0.285848 2033 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2034 2035 34.1 1.80987 -0.455844 0.000000 0.000000 0.000000 0.000000 0.022735 0.000000 0.000000 0.000000 0.000000 -0.165693 2036 0.000000 0.000000 0.000000 0.000000 -0.159103 0.000000 0.000000 0.000000 0.000000 0.022735 2037 0.000000 0.000000 0.000000 0.000000 -0.165693 0.000000 0.000000 0.000000 0.000000 -0.159103 2038 0.000000 0.000000 0.000000 0.000000 0.436143 0.000000 0.000000 0.000000 0.000000 0.436143 2039 0.000000 0.000000 0.000000 0.000000 0.407492 0.000000 0.000000 0.000000 0.000000 0.407492 2040 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2041 2042 35.1 1.00000 -0.290125 0.000000 0.000000 0.000000 0.000000 -0.424167 0.000000 0.000000 0.000000 0.000000 -0.164357 2043 0.000000 0.000000 0.000000 0.000000 0.198787 0.000000 0.000000 0.000000 0.000000 0.424167 2044 0.000000 0.000000 0.000000 0.000000 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0.011746 0.000000 2180 0.100267 0.100267 0.782408 0.782408 -0.025626 -0.025626 0.004483 0.004483 -0.010294 -0.010294 2181 2182 55.1 0.00001 0.562022 -0.001344 -0.037607 -0.062994 0.089893 0.000000 0.128540 -0.847012 0.207681 -0.450718 0.000000 2183 -0.042812 0.262927 0.467106 0.117752 0.000000 0.001344 0.037607 -0.062994 0.089893 0.000000 2184 -0.128540 0.847012 0.207681 -0.450718 0.000000 0.042812 -0.262927 0.467106 0.117752 0.000000 2185 -0.001590 0.026510 0.011584 -0.006627 0.000000 0.001590 -0.026510 0.011584 -0.006627 0.000000 2186 0.001360 -0.011596 0.010009 -0.004484 0.000000 -0.001360 0.011596 0.010009 -0.004484 0.000000 2187 -0.080228 0.080228 0.741362 -0.741362 -0.030692 0.030692 0.001722 -0.001722 -0.001273 0.001273 2188 2189 56.1 0.00000 0.664828 0.003245 -0.019143 -0.057027 -0.130419 0.000000 0.045963 -0.309609 0.750213 0.381322 0.000000 2190 -0.094668 0.614507 0.593844 0.181414 0.000000 0.003245 -0.019143 0.057027 0.130419 0.000000 2191 0.045963 -0.309609 -0.750213 -0.381322 0.000000 -0.094668 0.614507 -0.593844 -0.181414 0.000000 2192 -0.003851 0.033538 -0.024751 -0.029033 0.000000 -0.003851 0.033538 0.024751 0.029033 0.000000 2193 0.001764 -0.023136 -0.004850 0.009443 0.000000 0.001764 -0.023136 0.004850 -0.009443 0.000000 2194 -0.127029 -0.127029 -0.369793 -0.369793 0.008069 0.008069 0.003804 0.003804 0.042721 0.042721 2195 2196 57.1 0.00000 0.681397 -0.004754 0.028052 -0.236390 -0.119578 0.000000 0.037626 -0.275767 0.697367 0.475025 0.000000 2197 -0.098675 0.693954 0.504853 0.094620 0.000000 0.004754 -0.028052 -0.236390 -0.119578 0.000000 2198 -0.037626 0.275767 0.697367 0.475025 0.000000 0.098675 -0.693954 0.504853 0.094620 0.000000 2199 -0.007082 0.080663 -0.049784 -0.011000 0.000000 0.007082 -0.080663 -0.049784 -0.011000 0.000000 2200 -0.000174 0.005799 0.016460 -0.011018 0.000000 0.000174 -0.005799 0.016460 -0.011018 0.000000 2201 0.145044 -0.145044 -0.448642 0.448642 -0.002572 0.002572 0.004763 -0.004763 0.038215 -0.038215 2202 2203 58.1 0.00000 0.621092 0.002797 -0.069802 0.164896 -0.055890 0.000000 0.004858 0.017115 0.010888 -0.232101 0.000000 2204 -0.079359 0.494335 -0.464833 0.545938 0.000000 -0.002797 0.069802 0.164896 -0.055890 0.000000 2205 -0.004858 -0.017115 0.010888 -0.232101 0.000000 0.079359 -0.494335 -0.464833 0.545938 0.000000 2206 0.003428 -0.031823 0.041714 0.012778 0.000000 -0.003428 0.031823 0.041714 0.012778 0.000000 2207 -0.004203 0.040594 0.004487 -0.046397 0.000000 0.004203 -0.040594 0.004487 -0.046397 0.000000 2208 0.876237 -0.876237 0.150313 -0.150313 -0.007488 0.007488 -0.001619 0.001619 0.127575 -0.127575 2209 2210 59.1 0.00000 0.588963 -0.006025 0.034213 0.099234 0.000329 0.000000 -0.006782 0.038321 0.024289 0.212460 0.000000 2211 0.079999 -0.498359 0.458400 -0.538783 0.000000 -0.006025 0.034213 -0.099234 -0.000329 0.000000 2212 -0.006782 0.038321 -0.024289 -0.212460 0.000000 0.079999 -0.498359 -0.458400 0.538783 0.000000 2213 0.004039 -0.036022 0.040191 0.003633 0.000000 0.004039 -0.036022 -0.040191 -0.003633 0.000000 2214 -0.004399 0.040719 0.004458 -0.046794 0.000000 -0.004399 0.040719 -0.004458 0.046794 0.000000 2215 0.876154 0.876154 -0.146758 -0.146758 0.002850 0.002850 0.001897 0.001897 -0.127806 -0.127806 2216 2217 60.1 0.00000 0.071145 0.000000 0.000000 0.000000 0.000000 -0.091576 0.000000 0.000000 0.000000 0.000000 -0.521140 2218 0.000000 0.000000 0.000000 0.000000 0.604366 0.000000 0.000000 0.000000 0.000000 -0.091576 2219 0.000000 0.000000 0.000000 0.000000 -0.521140 0.000000 0.000000 0.000000 0.000000 0.604366 2220 0.000000 0.000000 0.000000 0.000000 0.039809 0.000000 0.000000 0.000000 0.000000 0.039809 2221 0.000000 0.000000 0.000000 0.000000 -0.011694 0.000000 0.000000 0.000000 0.000000 -0.011694 2222 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2223 2224 EXPECTATION VALUE OF S**2: 1.32673771 2225 2226 Natural orbitals saved to record 2200.2 (Orbital set 3) 2227 2228 Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980): 2229 2230 Closed: 32 2231 Active: 5 2232 2233 2234 ********************************************************************************************************************************** 2235 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2236 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 2237 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 2238 1200 1210 1080 1600 129 960 1650 1300 1700 2239 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2240 2241 2 3 0.64 700 1000 2200 2242 GEOM BASIS UHF 2243 2244 PROGRAMS * TOTAL UHF INT 2245 CPU TIMES * 3.65 1.09 2.44 2246 REAL TIME * 5.14 SEC 2247 DISK USED * 21.43 MB 2248 ********************************************************************************************************************************** 2249 2250 2251 PROGRAM * MATROP 2252 2253 2254 Overlap matrix loaded to S 2255 2256 MATRIX S 2257 2258 SYMMETRY BLOCK 1.1 2259 1.00000000 0.24836240 0.00000000 0.00000000 0.00000000 0.00000063 0.03603334 0.04008405 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0.00000000 0.00000000 0.00000000 2618 0.14004399 0.00000223 0.00025307 0.00065488 0.01373228 0.00000031 0.00000000 0.13132245 0.00000001 1.00000000 2619 2620 2621 ********************************************************************************************************************************** 2622 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2623 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 2624 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 2625 1200 1210 1080 1600 129 960 1650 1300 1700 2626 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2627 2628 2 3 0.64 700 1000 2200 2629 GEOM BASIS UHF 2630 2631 PROGRAMS * TOTAL MATROP UHF INT 2632 CPU TIMES * 3.66 0.00 1.09 2.44 2633 REAL TIME * 5.17 SEC 2634 DISK USED * 21.43 MB 2635 ********************************************************************************************************************************** 2636 2637 UHF-SCF 2638 -379.58459159 2639 ********************************************************************************************************************************** 2640 Variable memory released 2641