1 21entering gaussian system. 3 4 This is part of the Gaussian 90(TM) system of programs. It is 5 copyright (c) 1990 by Gaussian, Inc., and is based on the 6 Gaussian 88(TM) system copyright (c) 1988 by Gaussian, Inc., on 7 the Gaussian 86(TM) system copyright (c) 1986 by Carnegie 8 Mellon University, and on the Gaussian 82(TM) system copyright 9 (c) 1983 by Carnegie Mellon University. All rights reserved. 10 This software is provided under license and may be used, 11 copied transmitted, or stored only in accord with that written 12 license. 13 14 Cite this work as: 15 Gaussian 90, Revision J, M. J. Frisch, M. Head-Gordon, 16 G. W. Trucks, J. B. Foresman, H. B. Schlegel, 17 K. Raghavachari, M. Robb, J. S. Binkley, C. Gonzalez, 18 D. J. Defrees, D. J. Fox, R. A. Whiteside, R. Seeger, 19 C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, 20 J. J. P. Stewart, S. Topiol, and J. A. Pople, 21 Gaussian, Inc., Pittsburgh PA, 1990. 22 23 *************************************************** 24 Gaussian 90: DecStation-Ultrix-G90RevJ 04-Jun-1990 25 10-Jan-93 26 *************************************************** 27 Core memory will go for 2000000 words. 28 DISK FILES BEING USED: 29RWF:/home/chemdc1/chemist/sender/tmp/g90-sena22578.rwf 30CHK:myruns/agad95.chk 31SCR:/home/chemdc1/chemist/sender/tmp/g90-sena22578.scr 32INT:/home/chemdc1/chemist/sender/tmp/g90-sena22578.int 33D2E:/home/chemdc1/chemist/sender/tmp/g90-sena22578.d2e 34 ---------------------------- 35 #hf/3-21g gfinput iop(6/7=1) 36 ---------------------------- 37 1/29=10000/1; 38 2/10=1,12=2/2; 39 3/5=5,11=9,24=10,25=14,30=1/1,2,3,11,14; 40 4//1; 41 5//2; 42 6/7=1,8=2,9=2,10=2,19=1,28=1/1; 43 99/5=1,9=1/99; 44<< leave link 0 at 01/10/93 14:24:20 memused= 0 >> 45 cpu/sys/idl seconds: 0.3500 0.1500 1.5000 46 executing /home/chemdc1/chemist/sender/g90/l101.exe 47 ------------------------------ 48 1,2-dimethoxy-ethane aga 3-21g 49 ------------------------------ 50 Symbolic Z-matrix: 51 Charge = 0 Multiplicity = 1 52 c 53 c 1 r21 54 o 1 r31 2 a312 55 o 2 r31 1 a312 3 d4213 0 56 c 3 r53 1 a531 2 d5312 0 57 c 4 r53 2 a531 1 d5312 0 58 h 1 r71 2 a712 4 d7124 0 59 h 1 r81 2 a812 4 d8124 0 60 h 2 r71 1 a712 3 d7124 0 61 h 2 r81 1 a812 3 d8124 0 62 h 5 r115 3 a1153 1 d11531 0 63 h 5 r125 3 a1253 1 d12531 0 64 h 5 r135 3 a1353 1 d13531 0 65 h 6 r115 4 a1153 2 d11531 0 66 h 6 r125 4 a1253 2 d12531 0 67 h 6 r135 4 a1353 2 d13531 0 68 Variables: 69 r21 1.5157 70 r31 1.4336 71 r53 1.4322 72 r71 1.0834 73 r81 1.0863 74 r115 1.0854 75 r125 1.0865 76 r135 1.0793 77 a312 107.3339 78 a531 114.6912 79 a712 108.6171 80 a812 110.3364 81 a1153 111.3712 82 a1253 111.5765 83 a1353 106.765 84 d4213 78.2041 85 d5312 187.907 86 d7124 -42.1577 87 d8124 198.4475 88 d11531 60.1381 89 d12531 -61.4344 90 d13531 179.3328 91<< leave link 101 at 01/10/93 14:24:21 memused= 0 >> 92 cpu/sys/idl seconds: 0.2167 0.2000 0.5833 93 executing /home/chemdc1/chemist/sender/g90/l202.exe 94 ------------------------------------------------------------------------ 95 Z-MATRIX (ANGSTROMS AND DEGREES) 96 CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J 97 ------------------------------------------------------------------------ 98 1 1 C 99 2 2 C 1 1.515700( 1) 100 3 3 O 1 1.433600( 2) 2 107.334( 16) 101 4 4 O 2 1.433600( 3) 1 107.334( 17) 3 78.204( 30) 0 102 5 5 C 3 1.432200( 4) 1 114.691( 18) 2 187.907( 31) 0 103 6 6 C 4 1.432200( 5) 2 114.691( 19) 1 187.907( 32) 0 104 7 7 H 1 1.083400( 6) 2 108.617( 20) 4 -42.158( 33) 0 105 8 8 H 1 1.086300( 7) 2 110.336( 21) 4 198.447( 34) 0 106 9 9 H 2 1.083400( 8) 1 108.617( 22) 3 -42.158( 35) 0 107 10 10 H 2 1.086300( 9) 1 110.336( 23) 3 198.447( 36) 0 108 11 11 H 5 1.085400( 10) 3 111.371( 24) 1 60.138( 37) 0 109 12 12 H 5 1.086500( 11) 3 111.576( 25) 1 -61.434( 38) 0 110 13 13 H 5 1.079300( 12) 3 106.765( 26) 1 179.333( 39) 0 111 14 14 H 6 1.085400( 13) 4 111.371( 27) 2 60.138( 40) 0 112 15 15 H 6 1.086500( 14) 4 111.576( 28) 2 -61.434( 41) 0 113 16 16 H 6 1.079300( 15) 4 106.765( 29) 2 179.333( 42) 0 114 ------------------------------------------------------------------------ 115 Z-Matrix orientation: 116 ---------------------------------------------------------- 117 Center Atomic Coordinates (Angstroms) 118 Number Number X Y Z 119 ---------------------------------------------------------- 120 1 6 0.000000 0.000000 0.000000 121 2 6 0.000000 0.000000 1.515700 122 3 8 1.368493 0.000000 -0.427126 123 4 8 0.279755 1.339593 1.942826 124 5 6 1.555581 0.179008 -1.835725 125 6 6 0.493229 1.486136 3.351425 126 7 1 -0.518959 0.885897 -0.345867 127 8 1 -0.513037 -0.879953 -0.377523 128 9 1 0.761100 -0.689100 1.861567 129 10 1 -0.966248 -0.322318 1.893223 130 11 1 1.144643 1.125597 -2.172167 131 12 1 1.092833 -0.622228 -2.405258 132 13 1 2.620367 0.170457 -2.011925 133 14 1 1.335821 0.890369 3.687867 134 15 1 -0.385684 1.196954 3.920958 135 16 1 0.702529 2.530184 3.527625 136 ---------------------------------------------------------- 137 Distance matrix (angstroms): 138 1 2 3 4 5 139 1 C 0.000000 140 2 C 1.515700 0.000000 141 3 O 1.433600 2.376415 0.000000 142 4 O 2.376415 1.433600 2.931985 0.000000 143 5 C 2.412833 3.699179 1.432200 4.153570 0.000000 144 6 C 3.699179 2.412833 4.153570 1.432200 5.453779 145 7 H 1.083400 2.125926 2.086598 2.466151 2.650111 146 8 H 1.086300 2.149842 2.077723 3.307405 2.743526 147 9 H 2.125926 1.083400 2.466151 2.086598 3.880049 148 10 H 2.149842 1.086300 3.307405 2.077723 4.529460 149 11 H 2.701016 4.022131 2.088599 4.210344 1.085400 150 12 H 2.714169 4.117688 2.091927 4.838974 1.086500 151 13 H 3.308054 4.397672 2.026779 4.741877 1.079300 152 14 H 4.022131 2.701016 4.210344 2.088599 5.573545 153 15 H 4.117688 2.714169 4.838974 2.091927 6.159880 154 16 H 4.397672 3.308054 4.741877 2.026779 5.917876 155 6 7 8 9 10 156 6 C 0.000000 157 7 H 3.880049 0.000000 158 8 H 4.529460 1.766143 0.000000 159 9 H 2.650111 2.998655 2.583288 0.000000 160 10 H 2.743526 2.583288 2.381732 1.766143 0.000000 161 11 H 5.573545 2.482015 3.160835 4.439734 4.804135 162 12 H 6.159880 3.018841 2.599413 4.280223 4.775636 163 13 H 5.917876 3.625324 3.686849 4.381741 5.325112 164 14 H 1.085400 4.439734 4.804135 2.482015 3.160835 165 15 H 1.086500 4.280223 4.775636 3.018841 2.599413 166 16 H 1.079300 4.381741 5.325112 3.625324 3.686849 167 11 12 13 14 15 168 11 H 0.000000 169 12 H 1.764060 0.000000 170 13 H 1.765143 1.765339 0.000000 171 14 H 5.867869 6.282767 5.886932 0.000000 172 15 H 6.282767 6.746586 6.729720 1.764060 0.000000 173 16 H 5.886932 6.729720 6.319259 1.765143 1.765339 174 16 175 16 H 0.000000 176 Interatomic angles: 177 C2-C1-O3=107.3339 C1-C2-O4=107.3339 C1-O3-C5=114.6912 178 C2-O4-C6=114.6912 C2-C1-H7=108.6171 O3-C1-H7=111.2317 179 C2-C1-H8=110.3364 O3-C1-H8=110.3215 H7-C1-H8=108.9778 180 C1-C2-H9=108.6171 O4-C2-H9=111.2317 C1-C2-H10=110.3364 181 O4-C2-H10=110.3215 H9-C2-H10=108.9778 O3-C5-H11=111.3712 182 O3-C5-H12=111.5765 H11-C5-H12=108.6267 O3-C5-H13=106.765 183 H11-C5-H13=109.2578 H12-C5-H13=109.1936 O4-C6-H14=111.3712 184 O4-C6-H15=111.5765 H14-C6-H15=108.6267 O4-C6-H16=106.765 185 H14-C6-H16=109.2578 H15-C6-H16=109.1936 186 STOICHIOMETRY C4H10O2 187 FRAMEWORK GROUP C2[X(C4H10O2)] 188 DEG. OF FREEDOM 22 189 FULL POINT GROUP C2 NOP 2 190 LARGEST ABELIAN SUBGROUP C2 NOP 2 191 LARGEST CONCISE ABELIAN SUBGROUP C2 NOP 2 192 Standard orientation: 193 ---------------------------------------------------------- 194 Center Atomic Coordinates (Angstroms) 195 Number Number X Y Z 196 ---------------------------------------------------------- 197 1 6 0.446189 0.612578 0.792558 198 2 6 -0.446189 -0.612578 0.792558 199 3 8 0.000000 1.465992 -0.269425 200 4 8 0.000000 -1.465992 -0.269425 201 5 6 0.846230 2.592262 -0.527511 202 6 6 -0.846230 -2.592262 -0.527511 203 7 1 1.470083 0.294683 0.636545 204 8 1 0.378042 1.129268 1.745677 205 9 1 -1.470083 -0.294683 0.636545 206 10 1 -0.378042 -1.129268 1.745677 207 11 1 1.847575 2.279131 -0.805630 208 12 1 0.914868 3.246864 0.336936 209 13 1 0.401773 3.133981 -1.348417 210 14 1 -1.847575 -2.279131 -0.805630 211 15 1 -0.914868 -3.246864 0.336936 212 16 1 -0.401773 -3.133981 -1.348417 213 ---------------------------------------------------------- 214 Rotational constants (GHZ): 10.1104720 1.5370592 1.4387722 215 Isotopes: C-12,C-12,O-16,O-16,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 216<< leave link 202 at 01/10/93 14:24:22 memused= 17716 >> 217 cpu/sys/idl seconds: 0.1833 0.1500 0.6667 218 executing /home/chemdc1/chemist/sender/g90/l301.exe 219 Standard basis: 3-21G (S, S=P, 6D, 7F) 220 Basis set in the form of general basis input: 221 1 0 222 S 3 1.00 223 0.1722560000D+03 0.6176690000D-01 224 0.2591090000D+02 0.3587940000D+00 225 0.5533350000D+01 0.7007130000D+00 226 SP 2 1.00 227 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 228 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 229 SP 1 1.00 230 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 231 **** 232 2 0 233 S 3 1.00 234 0.1722560000D+03 0.6176690000D-01 235 0.2591090000D+02 0.3587940000D+00 236 0.5533350000D+01 0.7007130000D+00 237 SP 2 1.00 238 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 239 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 240 SP 1 1.00 241 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 242 **** 243 3 0 244 S 3 1.00 245 0.3220370000D+03 0.5923940000D-01 246 0.4843080000D+02 0.3515000000D+00 247 0.1042060000D+02 0.7076580000D+00 248 SP 2 1.00 249 0.7402940000D+01 -0.4044530000D+00 0.2445860000D+00 250 0.1576200000D+01 0.1221560000D+01 0.8539550000D+00 251 SP 1 1.00 252 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 253 **** 254 4 0 255 S 3 1.00 256 0.3220370000D+03 0.5923940000D-01 257 0.4843080000D+02 0.3515000000D+00 258 0.1042060000D+02 0.7076580000D+00 259 SP 2 1.00 260 0.7402940000D+01 -0.4044530000D+00 0.2445860000D+00 261 0.1576200000D+01 0.1221560000D+01 0.8539550000D+00 262 SP 1 1.00 263 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 264 **** 265 5 0 266 S 3 1.00 267 0.1722560000D+03 0.6176690000D-01 268 0.2591090000D+02 0.3587940000D+00 269 0.5533350000D+01 0.7007130000D+00 270 SP 2 1.00 271 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 272 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 273 SP 1 1.00 274 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 275 **** 276 6 0 277 S 3 1.00 278 0.1722560000D+03 0.6176690000D-01 279 0.2591090000D+02 0.3587940000D+00 280 0.5533350000D+01 0.7007130000D+00 281 SP 2 1.00 282 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 283 0.7705450000D+00 0.1215840000D+01 0.8606190000D+00 284 SP 1 1.00 285 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 286 **** 287 7 0 288 S 2 1.00 289 0.5447178000D+01 0.1562850000D+00 290 0.8245472400D+00 0.9046910000D+00 291 S 1 1.00 292 0.1831915800D+00 0.1000000000D+01 293 **** 294 8 0 295 S 2 1.00 296 0.5447178000D+01 0.1562850000D+00 297 0.8245472400D+00 0.9046910000D+00 298 S 1 1.00 299 0.1831915800D+00 0.1000000000D+01 300 **** 301 9 0 302 S 2 1.00 303 0.5447178000D+01 0.1562850000D+00 304 0.8245472400D+00 0.9046910000D+00 305 S 1 1.00 306 0.1831915800D+00 0.1000000000D+01 307 **** 308 10 0 309 S 2 1.00 310 0.5447178000D+01 0.1562850000D+00 311 0.8245472400D+00 0.9046910000D+00 312 S 1 1.00 313 0.1831915800D+00 0.1000000000D+01 314 **** 315 11 0 316 S 2 1.00 317 0.5447178000D+01 0.1562850000D+00 318 0.8245472400D+00 0.9046910000D+00 319 S 1 1.00 320 0.1831915800D+00 0.1000000000D+01 321 **** 322 12 0 323 S 2 1.00 324 0.5447178000D+01 0.1562850000D+00 325 0.8245472400D+00 0.9046910000D+00 326 S 1 1.00 327 0.1831915800D+00 0.1000000000D+01 328 **** 329 13 0 330 S 2 1.00 331 0.5447178000D+01 0.1562850000D+00 332 0.8245472400D+00 0.9046910000D+00 333 S 1 1.00 334 0.1831915800D+00 0.1000000000D+01 335 **** 336 14 0 337 S 2 1.00 338 0.5447178000D+01 0.1562850000D+00 339 0.8245472400D+00 0.9046910000D+00 340 S 1 1.00 341 0.1831915800D+00 0.1000000000D+01 342 **** 343 15 0 344 S 2 1.00 345 0.5447178000D+01 0.1562850000D+00 346 0.8245472400D+00 0.9046910000D+00 347 S 1 1.00 348 0.1831915800D+00 0.1000000000D+01 349 **** 350 16 0 351 S 2 1.00 352 0.5447178000D+01 0.1562850000D+00 353 0.8245472400D+00 0.9046910000D+00 354 S 1 1.00 355 0.1831915800D+00 0.1000000000D+01 356 **** 357 358 THERE ARE 37 SYMMETRY ADAPTED BASIS FUNCTIONS OF A SYMMETRY. 359 THERE ARE 37 SYMMETRY ADAPTED BASIS FUNCTIONS OF B SYMMETRY. 360 Crude estimate of integral set expansion from redundant integrals=1.000. 361 integral buffers will be 32768 words long. 362 raffenetti 1 integral format. 363 two-electron integral symmetry is turned on. 364 74 basis functions 120 primitive gaussians 365 25 alpha electrons 25 beta electrons 366 nuclear repulsion energy 254.9931807909 Hartrees. 367<< leave link 301 at 01/10/93 14:24:23 memused= 3980 >> 368 cpu/sys/idl seconds: 0.1333 0.1667 -0.3000 369 executing /home/chemdc1/chemist/sender/g90/l302.exe 370 ONE-ELECTRON INTEGRAL SYMMETRY USED IN STVINT. 371 RysSet: KIntrp= 3232 KCalc= 0 KAssym= 15264 372 The smallest eigenvalue of the overlap matrix is 1.311D-02 373<< leave link 302 at 01/10/93 14:24:34 memused= 17925 >> 374 cpu/sys/idl seconds: 4.3000 1.2667 4.4333 375 executing /home/chemdc1/chemist/sender/g90/l303.exe 376 DipDrv: will hold 34 matrices at once. 377<< leave link 303 at 01/10/93 14:24:44 memused= 97850 >> 378 cpu/sys/idl seconds: 3.4333 1.3167 5.2500 379 executing /home/chemdc1/chemist/sender/g90/l311.exe 380 out2e will use a cutoff of 1.00D-10 381 Standard cutoffs selected in Shell. 382 1762711 integrals produced for a total of 1762711 383 SHELL: FMTGEN WAS CALLED 90075 TIMES. 384<< leave link 311 at 01/10/93 14:29:17 memused= 32768 >> 385 cpu/sys/idl seconds: 133.1167 24.7167 113.1667 386 executing /home/chemdc1/chemist/sender/g90/l314.exe 387 Phoenix requires 33792 words of memory. 388 out2e will use a cutoff of 1.00D-10 389 Phenix exits -- no d or f functions. 390 0 integrals produced for a total of 1762711 391 PHOENIX SHELL PASSES= 0 NUMBER PROCESSED= 0 392 FAST PASSES= 0 393<< leave link 314 at 01/10/93 14:29:21 memused= 33792 >> 394 cpu/sys/idl seconds: 0.0167 0.1667 1.8167 395 executing /home/chemdc1/chemist/sender/g90/l401.exe 396 PROJECTED INDO GUESS. 397 INITIAL GUESS ORBITAL SYMMETRIES. 398 OCCUPIED (?A) (?A) (?A) (?A) (?A) (?A) (A) (B) (A) (B) 399 (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 400 (A) (B) (A) 401 VIRTUAL (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) 402 (B) (B) (A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 403 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 404 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 405 (?A) (?A) (?A) (?A) (?A) (?A) (?A) 406 Alpha deviation from unit magnitude is 2.66D-15 for orbital 45. 407 Alpha deviation from orthogonality is 3.21D-15 for orbitals 45 44. 408<< leave link 401 at 01/10/93 14:30:15 memused= 16428 >> 409 cpu/sys/idl seconds: 22.0000 6.1833 24.8167 410 executing /home/chemdc1/chemist/sender/g90/l502.exe 411 Using DIIS extrapolation. 412 Closed shell SCF: 413 Requested convergence on density matrix=1.00D-08 within 64 cycles. 414 Unsorted integral processing. 415 Two-electron integral symmetry used by symmetrizing Fock matrices. 416 IEnd= 45746 IEndB= 45746 NGot= 1015808 MDV= 1002830 417 LenX= 970062 418 SCF DONE: E(RHF) = -305.277552696 A.U. AFTER 12 CYCLES 419 CONVG = 0.1143D-08 -V/T = 2.0027 420 S**2 = 0.0000 421 KE= 3.044577248121D+02 PE=-1.226608371194D+03 EE= 3.618799128953D+02 422<< leave link 502 at 01/10/93 14:52:52 memused= 1015808 >> 423 cpu/sys/idl seconds: 254.1000 89.2167 1012.6833 424 executing /home/chemdc1/chemist/sender/g90/l601.exe 425 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. 426 427 ********************************************************************** 428 429 Population analysis using the SCF density. 430 431 ********************************************************************** 432 433 ORBITAL SYMMETRIES. 434 OCCUPIED (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 435 (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) 436 (B) 437 VIRTUAL (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) 438 (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) 439 (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) 440 (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) 441 (B) 442 THE ELECTRONIC STATE IS 1-A. 443 Alpha eigenvalues -- -20.43968 -20.43963 -11.21346 -11.21319 -11.20734 444 Alpha eigenvalues -- -11.20731 -1.35941 -1.34132 -1.02555 -0.93106 445 Alpha eigenvalues -- -0.89296 -0.82221 -0.67033 -0.66832 -0.63857 446 Alpha eigenvalues -- -0.61685 -0.61601 -0.58824 -0.54223 -0.53965 447 Alpha eigenvalues -- -0.50386 -0.45979 -0.44517 -0.41041 -0.40286 448 Alpha eigenvalues -- 0.26928 0.27318 0.31823 0.32776 0.33660 449 Alpha eigenvalues -- 0.34123 0.35182 0.36025 0.36252 0.37180 450 Alpha eigenvalues -- 0.37747 0.39753 0.44178 0.48881 0.49752 451 Alpha eigenvalues -- 0.88453 0.93907 0.95723 0.95739 0.96653 452 Alpha eigenvalues -- 0.98464 0.99116 0.99923 1.10746 1.11983 453 Alpha eigenvalues -- 1.19299 1.20437 1.25860 1.29976 1.30292 454 Alpha eigenvalues -- 1.33181 1.33263 1.37157 1.37395 1.39448 455 Alpha eigenvalues -- 1.42463 1.42810 1.76598 1.93775 1.98460 456 Alpha eigenvalues -- 2.01625 2.09794 2.10680 2.10687 2.31019 457 Alpha eigenvalues -- 2.38244 2.55071 3.49541 3.51866 458 Molecular Orbital Coefficients 459 1 2 3 4 5 460 (A) (B) (B) (A) (B) 461 EIGENVALUES -- -20.43968 -20.43963 -11.21346 -11.21319 -11.20734 462 1 1 C 1S -0.00038 -0.00065 0.69834 0.69765 0.02050 463 2 2S (I) -0.00137 -0.00248 0.07374 0.07028 0.00095 464 3 2PX (I) 0.00023 -0.00037 -0.00001 0.00028 -0.00052 465 4 2PY (I) 0.00152 0.00079 0.00003 0.00024 -0.00054 466 5 2PZ (I) -0.00077 -0.00103 -0.00004 0.00010 0.00048 467 6 2S (O) 0.00773 0.01678 -0.07206 -0.04209 -0.00126 468 7 2PX (O) -0.00332 -0.00297 0.00755 -0.00454 0.00451 469 8 2PY (O) 0.00408 -0.00048 0.01220 -0.00342 0.00571 470 9 2PZ (O) -0.00377 -0.00519 -0.00086 -0.00141 -0.00326 471 10 2 C 1S -0.00038 0.00065 -0.69834 0.69765 -0.02050 472 11 2S (I) -0.00137 0.00248 -0.07374 0.07028 -0.00095 473 12 2PX (I) -0.00023 -0.00037 -0.00001 -0.00028 -0.00052 474 13 2PY (I) -0.00152 0.00079 0.00003 -0.00024 -0.00054 475 14 2PZ (I) -0.00077 0.00103 0.00004 0.00010 -0.00048 476 15 2S (O) 0.00773 -0.01678 0.07206 -0.04209 0.00126 477 16 2PX (O) 0.00332 -0.00297 0.00755 0.00454 0.00451 478 17 2PY (O) -0.00408 -0.00048 0.01220 0.00342 0.00571 479 18 2PZ (O) -0.00377 0.00519 0.00086 -0.00141 0.00326 480 19 3 O 1S 0.69548 0.69549 -0.00014 -0.00005 -0.00004 481 20 2S (I) 0.06984 0.06982 -0.00021 0.00008 0.00041 482 21 2PX (I) 0.00207 0.00232 0.00019 0.00048 0.00057 483 22 2PY (I) 0.00032 0.00065 -0.00054 0.00032 0.00036 484 23 2PZ (I) 0.00145 0.00132 0.00044 0.00033 0.00007 485 24 2S (O) -0.03312 -0.03376 0.00619 0.00300 0.00281 486 25 2PX (O) -0.00469 -0.00571 -0.00021 -0.00126 -0.00075 487 26 2PY (O) -0.00041 -0.00116 -0.00154 -0.00304 0.00116 488 27 2PZ (O) -0.00364 -0.00337 0.00139 0.00088 -0.00111 489 28 4 O 1S 0.69548 -0.69549 0.00014 -0.00005 0.00004 490 29 2S (I) 0.06984 -0.06982 0.00021 0.00008 -0.00041 491 30 2PX (I) -0.00207 0.00232 0.00019 -0.00048 0.00057 492 31 2PY (I) -0.00032 0.00065 -0.00054 -0.00032 0.00036 493 32 2PZ (I) 0.00145 -0.00132 -0.00044 0.00033 -0.00007 494 33 2S (O) -0.03312 0.03376 -0.00619 0.00300 -0.00281 495 34 2PX (O) 0.00469 -0.00571 -0.00021 0.00126 -0.00075 496 35 2PY (O) 0.00041 -0.00116 -0.00154 0.00304 0.00116 497 36 2PZ (O) -0.00364 0.00337 -0.00139 0.00088 0.00111 498 37 5 C 1S -0.00040 -0.00044 -0.02075 -0.02581 0.69775 499 38 2S (I) -0.00124 -0.00136 -0.00311 -0.00446 0.07004 500 39 2PX (I) -0.00065 -0.00077 0.00002 -0.00040 0.00018 501 40 2PY (I) -0.00123 -0.00140 0.00044 0.00021 -0.00036 502 41 2PZ (I) 0.00055 0.00048 -0.00023 -0.00052 0.00044 503 42 2S (O) 0.00941 0.01038 0.00389 0.00788 -0.04806 504 43 2PX (O) -0.00275 -0.00292 0.00065 0.00114 -0.00225 505 44 2PY (O) -0.00310 -0.00355 -0.00137 -0.00305 -0.00083 506 45 2PZ (O) 0.00027 0.00077 0.00106 0.00367 -0.00113 507 46 6 C 1S -0.00040 0.00044 0.02075 -0.02581 -0.69775 508 47 2S (I) -0.00124 0.00136 0.00311 -0.00446 -0.07004 509 48 2PX (I) 0.00065 -0.00077 0.00002 0.00040 0.00018 510 49 2PY (I) 0.00123 -0.00140 0.00044 -0.00021 -0.00036 511 50 2PZ (I) 0.00055 -0.00048 0.00023 -0.00052 -0.00044 512 51 2S (O) 0.00941 -0.01038 -0.00389 0.00788 0.04806 513 52 2PX (O) 0.00275 -0.00292 0.00065 -0.00114 -0.00225 514 53 2PY (O) 0.00310 -0.00355 -0.00137 0.00305 -0.00083 515 54 2PZ (O) 0.00027 -0.00077 -0.00106 0.00367 0.00113 516 55 7 H 1S (I) -0.00049 -0.00117 0.00121 -0.00060 -0.00063 517 56 1S (O) 0.00016 -0.00166 0.00993 0.01200 -0.00153 518 57 8 H 1S (I) -0.00097 -0.00078 0.00097 -0.00062 -0.00004 519 58 1S (O) -0.00012 -0.00087 0.01012 0.01153 -0.00017 520 59 9 H 1S (I) -0.00049 0.00117 -0.00121 -0.00060 0.00063 521 60 1S (O) 0.00016 0.00166 -0.00993 0.01200 0.00153 522 61 10 H 1S (I) -0.00097 0.00078 -0.00097 -0.00062 0.00004 523 62 1S (O) -0.00012 0.00087 -0.01012 0.01153 0.00017 524 63 11 H 1S (I) -0.00074 -0.00080 -0.00028 -0.00060 -0.00021 525 64 1S (O) -0.00077 -0.00090 -0.00133 -0.00214 0.01057 526 65 12 H 1S (I) -0.00065 -0.00088 -0.00013 -0.00075 -0.00021 527 66 1S (O) -0.00090 -0.00079 -0.00110 -0.00188 0.01058 528 67 13 H 1S (I) -0.00082 -0.00084 0.00006 0.00008 -0.00064 529 68 1S (O) -0.00133 -0.00123 0.00025 0.00124 0.00928 530 69 14 H 1S (I) -0.00074 0.00080 0.00028 -0.00060 0.00021 531 70 1S (O) -0.00077 0.00090 0.00133 -0.00214 -0.01057 532 71 15 H 1S (I) -0.00065 0.00088 0.00013 -0.00075 0.00021 533 72 1S (O) -0.00090 0.00079 0.00110 -0.00188 -0.01058 534 73 16 H 1S (I) -0.00082 0.00084 -0.00006 0.00008 0.00064 535 74 1S (O) -0.00133 0.00123 -0.00025 0.00124 -0.00928 536 6 7 8 9 10 537 (A) (A) (B) (A) (B) 538 EIGENVALUES -- -11.20731 -1.35941 -1.34132 -1.02555 -0.93106 539 1 1 C 1S 0.02528 -0.06064 -0.04032 -0.13125 0.05352 540 2 2S (I) 0.00087 0.06474 0.04603 0.13158 -0.04828 541 3 2PX (I) -0.00029 -0.01989 -0.00885 -0.03509 0.00597 542 4 2PY (I) -0.00078 0.01770 0.04323 -0.06470 -0.04555 543 5 2PZ (I) -0.00001 -0.03800 -0.03594 0.01627 0.01945 544 6 2S (O) 0.00467 0.09865 0.06391 0.35192 -0.17127 545 7 2PX (O) 0.00094 0.00588 -0.00424 0.00654 -0.00276 546 8 2PY (O) 0.00388 -0.00968 0.00264 -0.01133 -0.02172 547 9 2PZ (O) -0.00025 -0.00159 0.01857 0.02465 0.00371 548 10 2 C 1S 0.02528 -0.06064 0.04032 -0.13125 -0.05352 549 11 2S (I) 0.00087 0.06474 -0.04603 0.13158 0.04828 550 12 2PX (I) 0.00029 0.01989 -0.00885 0.03509 0.00597 551 13 2PY (I) 0.00078 -0.01770 0.04323 0.06470 -0.04555 552 14 2PZ (I) -0.00001 -0.03800 0.03594 0.01627 -0.01945 553 15 2S (O) 0.00467 0.09865 -0.06391 0.35192 0.17127 554 16 2PX (O) -0.00094 -0.00588 -0.00424 -0.00654 -0.00276 555 17 2PY (O) -0.00388 0.00968 0.00264 0.01133 -0.02172 556 18 2PZ (O) -0.00025 -0.00159 -0.01857 0.02465 -0.00371 557 19 3 O 1S -0.00004 -0.15031 -0.15594 0.03119 0.03474 558 20 2S (I) 0.00037 0.13762 0.14175 -0.02711 -0.03097 559 21 2PX (I) 0.00050 0.03756 0.03960 -0.02064 0.02556 560 22 2PY (I) 0.00045 0.00339 0.01198 -0.08506 0.08745 561 23 2PZ (I) 0.00013 0.02657 0.02448 0.05280 -0.05859 562 24 2S (O) 0.00291 0.46941 0.49534 -0.11815 -0.13687 563 25 2PX (O) -0.00042 0.05412 0.05913 -0.02006 0.01643 564 26 2PY (O) 0.00071 0.01015 0.01275 -0.06428 0.06994 565 27 2PZ (O) -0.00143 0.03766 0.03758 0.03532 -0.05150 566 28 4 O 1S -0.00004 -0.15031 0.15594 0.03119 -0.03474 567 29 2S (I) 0.00037 0.13762 -0.14175 -0.02711 0.03097 568 30 2PX (I) -0.00050 -0.03756 0.03960 0.02064 0.02556 569 31 2PY (I) -0.00045 -0.00339 0.01198 0.08506 0.08745 570 32 2PZ (I) 0.00013 0.02657 -0.02448 0.05280 0.05859 571 33 2S (O) 0.00291 0.46941 -0.49534 -0.11815 0.13687 572 34 2PX (O) 0.00042 -0.05412 0.05913 0.02006 0.01643 573 35 2PY (O) -0.00071 -0.01015 0.01275 0.06428 0.06994 574 36 2PZ (O) -0.00143 0.03766 -0.03758 0.03532 0.05150 575 37 5 C 1S 0.69755 -0.04584 -0.05083 0.07794 -0.13353 576 38 2S (I) 0.06981 0.05065 0.05489 -0.07556 0.13303 577 39 2PX (I) 0.00012 -0.02528 -0.02796 0.01969 0.01302 578 40 2PY (I) -0.00026 -0.03802 -0.04067 0.01497 0.02992 579 41 2PZ (I) 0.00036 0.01122 0.01184 0.00318 -0.01541 580 42 2S (O) -0.04754 0.07179 0.08484 -0.21698 0.39730 581 43 2PX (O) -0.00210 -0.00021 0.00009 -0.00450 0.02489 582 44 2PY (O) -0.00132 0.00307 0.00039 0.00463 0.02257 583 45 2PZ (O) -0.00050 -0.00230 -0.00036 -0.00849 0.00183 584 46 6 C 1S 0.69755 -0.04584 0.05083 0.07794 0.13353 585 47 2S (I) 0.06981 0.05065 -0.05489 -0.07556 -0.13303 586 48 2PX (I) -0.00012 0.02528 -0.02796 -0.01969 0.01302 587 49 2PY (I) 0.00026 0.03802 -0.04067 -0.01497 0.02992 588 50 2PZ (I) 0.00036 0.01122 -0.01184 0.00318 0.01541 589 51 2S (O) -0.04754 0.07179 -0.08484 -0.21698 -0.39730 590 52 2PX (O) 0.00210 0.00021 0.00009 0.00450 0.02489 591 53 2PY (O) 0.00132 -0.00307 0.00039 -0.00463 0.02257 592 54 2PZ (O) -0.00050 -0.00230 0.00036 -0.00849 -0.00183 593 55 7 H 1S (I) -0.00049 0.01919 0.01365 0.06670 -0.02184 594 56 1S (O) -0.00052 -0.00499 -0.00015 -0.01105 0.00622 595 57 8 H 1S (I) -0.00081 0.01961 0.01278 0.06803 -0.03188 596 58 1S (O) -0.00118 -0.00380 -0.00647 -0.01115 -0.00172 597 59 9 H 1S (I) -0.00049 0.01919 -0.01365 0.06670 0.02184 598 60 1S (O) -0.00052 -0.00499 0.00015 -0.01105 -0.00622 599 61 10 H 1S (I) -0.00081 0.01961 -0.01278 0.06803 0.03188 600 62 1S (O) -0.00118 -0.00380 0.00647 -0.01115 0.00172 601 63 11 H 1S (I) -0.00034 0.01498 0.01613 -0.03635 0.08445 602 64 1S (O) 0.01062 -0.00118 -0.00130 0.00608 0.00840 603 65 12 H 1S (I) -0.00030 0.01468 0.01644 -0.03617 0.08403 604 66 1S (O) 0.01040 -0.00076 -0.00214 0.00464 0.00899 605 67 13 H 1S (I) -0.00061 0.01333 0.01521 -0.04379 0.09245 606 68 1S (O) 0.00963 -0.00255 -0.00149 -0.00937 0.02173 607 69 14 H 1S (I) -0.00034 0.01498 -0.01613 -0.03635 -0.08445 608 70 1S (O) 0.01062 -0.00118 0.00130 0.00608 -0.00840 609 71 15 H 1S (I) -0.00030 0.01468 -0.01644 -0.03617 -0.08403 610 72 1S (O) 0.01040 -0.00076 0.00214 0.00464 -0.00899 611 73 16 H 1S (I) -0.00061 0.01333 -0.01521 -0.04379 -0.09245 612 74 1S (O) 0.00963 -0.00255 0.00149 -0.00937 -0.02173 613 11 12 13 14 15 614 (A) (B) (B) (A) (A) 615 EIGENVALUES -- -0.89296 -0.82221 -0.67033 -0.66832 -0.63857 616 1 1 C 1S -0.05794 -0.11531 0.00549 0.00155 0.00605 617 2 2S (I) 0.06127 0.10754 -0.00504 -0.00458 -0.00376 618 3 2PX (I) 0.00970 0.10672 0.15757 0.01147 0.08903 619 4 2PY (I) -0.04826 0.03965 -0.11629 0.09054 0.14276 620 5 2PZ (I) 0.06867 0.04079 -0.04417 0.18071 -0.05008 621 6 2S (O) 0.16677 0.41137 -0.00834 0.00489 -0.01575 622 7 2PX (O) 0.01462 0.05773 0.11622 -0.01688 0.08116 623 8 2PY (O) -0.02070 -0.00449 -0.08240 0.07794 0.09696 624 9 2PZ (O) 0.04648 0.03044 -0.05128 0.12726 -0.01610 625 10 2 C 1S -0.05794 0.11531 -0.00549 0.00155 0.00605 626 11 2S (I) 0.06127 -0.10754 0.00504 -0.00458 -0.00376 627 12 2PX (I) -0.00970 0.10672 0.15757 -0.01147 -0.08903 628 13 2PY (I) 0.04826 0.03965 -0.11629 -0.09054 -0.14276 629 14 2PZ (I) 0.06867 -0.04079 0.04417 0.18071 -0.05008 630 15 2S (O) 0.16677 -0.41137 0.00834 0.00489 -0.01575 631 16 2PX (O) -0.01462 0.05773 0.11622 0.01688 -0.08116 632 17 2PY (O) 0.02070 -0.00449 -0.08240 -0.07794 -0.09696 633 18 2PZ (O) 0.04648 -0.03044 0.05128 0.12726 -0.01610 634 19 3 O 1S 0.06783 0.05476 -0.01114 -0.00701 0.02014 635 20 2S (I) -0.06014 -0.04939 0.00870 0.00432 -0.02524 636 21 2PX (I) 0.02917 0.05507 0.10020 -0.03083 0.13177 637 22 2PY (I) 0.03901 -0.03556 0.02420 0.18009 -0.01810 638 23 2PZ (I) -0.00239 0.06642 -0.15331 0.04148 0.11885 639 24 2S (O) -0.27365 -0.23089 0.05041 0.03329 -0.07023 640 25 2PX (O) 0.01742 0.04521 0.10027 -0.02470 0.13817 641 26 2PY (O) 0.03344 -0.02929 0.03152 0.18617 -0.02332 642 27 2PZ (O) -0.00834 0.05404 -0.15212 0.03603 0.12773 643 28 4 O 1S 0.06783 -0.05476 0.01114 -0.00701 0.02014 644 29 2S (I) -0.06014 0.04939 -0.00870 0.00432 -0.02524 645 30 2PX (I) -0.02917 0.05507 0.10020 0.03083 -0.13177 646 31 2PY (I) -0.03901 -0.03556 0.02420 -0.18009 0.01810 647 32 2PZ (I) -0.00239 -0.06642 0.15331 0.04148 0.11885 648 33 2S (O) -0.27365 0.23089 -0.05041 0.03329 -0.07023 649 34 2PX (O) -0.01742 0.04521 0.10027 0.02470 -0.13817 650 35 2PY (O) -0.03344 -0.02929 0.03152 -0.18617 0.02332 651 36 2PZ (O) -0.00834 -0.05404 0.15212 0.03603 0.12773 652 37 5 C 1S -0.11371 -0.02898 0.01190 0.01313 0.00382 653 38 2S (I) 0.11567 0.03162 -0.01077 -0.01146 -0.00278 654 39 2PX (I) 0.04270 0.05633 -0.02422 -0.11673 0.11264 655 40 2PY (I) 0.05459 0.03294 -0.11768 -0.02302 -0.06511 656 41 2PZ (I) -0.00934 0.01531 -0.06544 0.06983 0.14054 657 42 2S (O) 0.34455 0.08838 -0.05178 -0.05984 -0.02128 658 43 2PX (O) 0.03750 0.03995 -0.00321 -0.08043 0.09614 659 44 2PY (O) 0.03765 0.02226 -0.08330 -0.00233 -0.04966 660 45 2PZ (O) 0.00048 0.01239 -0.05326 0.05844 0.11505 661 46 6 C 1S -0.11371 0.02898 -0.01190 0.01313 0.00382 662 47 2S (I) 0.11567 -0.03162 0.01077 -0.01146 -0.00278 663 48 2PX (I) -0.04270 0.05633 -0.02422 0.11673 -0.11264 664 49 2PY (I) -0.05459 0.03294 -0.11768 0.02302 0.06511 665 50 2PZ (I) -0.00934 -0.01531 0.06544 0.06983 0.14054 666 51 2S (O) 0.34455 -0.08838 0.05178 -0.05984 -0.02128 667 52 2PX (O) -0.03750 0.03995 -0.00321 0.08043 -0.09614 668 53 2PY (O) -0.03765 0.02226 -0.08330 0.00233 0.04966 669 54 2PZ (O) 0.00048 -0.01239 0.05326 0.05844 0.11505 670 55 7 H 1S (I) 0.04621 0.11984 0.11121 -0.02729 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0.15636 900 54 2PZ (O) 0.03063 0.04779 -0.04770 0.05484 -0.20759 901 55 7 H 1S (I) -0.01585 -0.02274 0.01200 0.05667 -0.01787 902 56 1S (O) 0.41104 -0.60725 0.22147 0.81903 -0.96380 903 57 8 H 1S (I) 0.01656 0.01897 0.02255 0.00220 0.05650 904 58 1S (O) 0.80871 -0.30629 0.78897 -0.28817 -0.03215 905 59 9 H 1S (I) -0.01585 0.02274 0.01200 -0.05667 -0.01787 906 60 1S (O) 0.41104 0.60725 0.22147 -0.81903 -0.96380 907 61 10 H 1S (I) 0.01656 -0.01897 0.02255 -0.00220 0.05650 908 62 1S (O) 0.80871 0.30629 0.78897 0.28817 -0.03215 909 63 11 H 1S (I) 0.01174 0.00199 0.00349 0.00673 0.03417 910 64 1S (O) 0.47212 -0.66650 -0.59093 0.15221 -0.05920 911 65 12 H 1S (I) -0.00321 -0.00366 -0.01187 0.02088 0.00565 912 66 1S (O) 0.47919 -0.59661 -0.66776 -0.50196 0.16349 913 67 13 H 1S (I) 0.01172 -0.01256 0.00604 -0.01596 -0.01832 914 68 1S (O) 0.28696 -0.46883 -0.70090 -0.83651 -0.38746 915 69 14 H 1S (I) 0.01174 -0.00199 0.00349 -0.00673 0.03417 916 70 1S (O) 0.47212 0.66650 -0.59093 -0.15221 -0.05920 917 71 15 H 1S (I) -0.00321 0.00366 -0.01187 -0.02088 0.00565 918 72 1S (O) 0.47919 0.59661 -0.66776 0.50196 0.16349 919 73 16 H 1S (I) 0.01172 0.01256 0.00604 0.01596 -0.01832 920 74 1S (O) 0.28696 0.46883 -0.70090 0.83651 -0.38746 921 Condensed to atoms (all electrons): 922 1 2 3 4 5 6 923 1 C 5.112668 0.260207 0.226274 -0.041799 -0.080953 0.004756 924 2 C 0.260207 5.112668 -0.041799 0.226274 0.004756 -0.080953 925 3 O 0.226274 -0.041799 8.387321 0.000467 0.235033 -0.000037 926 4 O -0.041799 0.226274 0.000467 8.387321 -0.000037 0.235033 927 5 C -0.080953 0.004756 0.235033 -0.000037 5.018721 0.000003 928 6 C 0.004756 -0.080953 -0.000037 0.235033 0.000003 5.018721 929 7 H 0.348810 -0.047130 -0.034041 0.002281 -0.004576 -0.000136 930 8 H 0.346519 -0.053454 -0.037246 0.001629 -0.002549 -0.000109 931 9 H -0.047130 0.348810 0.002281 -0.034041 -0.000136 -0.004576 932 10 H -0.053454 0.346519 0.001629 -0.037246 -0.000109 -0.002549 933 11 H -0.005393 -0.000079 -0.034589 -0.000002 0.351127 0.000000 934 12 H -0.005251 -0.000168 -0.035078 0.000000 0.348394 0.000000 935 13 H 0.004176 -0.000086 -0.025501 0.000001 0.380510 0.000000 936 14 H -0.000079 -0.005393 -0.000002 -0.034589 0.000000 0.351127 937 15 H -0.000168 -0.005251 0.000000 -0.035078 0.000000 0.348394 938 16 H -0.000086 0.004176 0.000001 -0.025501 0.000000 0.380510 939 7 8 9 10 11 12 940 1 C 0.348810 0.346519 -0.047130 -0.053454 -0.005393 -0.005251 941 2 C -0.047130 -0.053454 0.348810 0.346519 -0.000079 -0.000168 942 3 O -0.034041 -0.037246 0.002281 0.001629 -0.034589 -0.035078 943 4 O 0.002281 0.001629 -0.034041 -0.037246 -0.000002 0.000000 944 5 C -0.004576 -0.002549 -0.000136 -0.000109 0.351127 0.348394 945 6 C -0.000136 -0.000109 -0.004576 -0.002549 0.000000 0.000000 946 7 H 0.551702 -0.040059 0.004843 -0.000124 0.007827 -0.001204 947 8 H -0.040059 0.597225 -0.000124 0.003698 -0.001164 0.006731 948 9 H 0.004843 -0.000124 0.551702 -0.040059 0.000024 -0.000008 949 10 H -0.000124 0.003698 -0.040059 0.597225 0.000003 0.000007 950 11 H 0.007827 -0.001164 0.000024 0.000003 0.574158 -0.044841 951 12 H -0.001204 0.006731 -0.000008 0.000007 -0.044841 0.589615 952 13 H -0.000131 -0.000143 -0.000008 0.000001 -0.030386 -0.031849 953 14 H 0.000024 0.000003 0.007827 -0.001164 0.000000 0.000000 954 15 H -0.000008 0.000007 -0.001204 0.006731 0.000000 0.000000 955 16 H -0.000008 0.000001 -0.000131 -0.000143 0.000000 0.000000 956 13 14 15 16 957 1 C 0.004176 -0.000079 -0.000168 -0.000086 958 2 C -0.000086 -0.005393 -0.005251 0.004176 959 3 O -0.025501 -0.000002 0.000000 0.000001 960 4 O 0.000001 -0.034589 -0.035078 -0.025501 961 5 C 0.380510 0.000000 0.000000 0.000000 962 6 C 0.000000 0.351127 0.348394 0.380510 963 7 H -0.000131 0.000024 -0.000008 -0.000008 964 8 H -0.000143 0.000003 0.000007 0.000001 965 9 H -0.000008 0.007827 -0.001204 -0.000131 966 10 H 0.000001 -0.001164 0.006731 -0.000143 967 11 H -0.030386 0.000000 0.000000 0.000000 968 12 H -0.031849 0.000000 0.000000 0.000000 969 13 H 0.487358 0.000000 0.000000 0.000000 970 14 H 0.000000 0.574158 -0.044841 -0.030386 971 15 H 0.000000 -0.044841 0.589615 -0.031849 972 16 H 0.000000 -0.030386 -0.031849 0.487358 973 Total atomic charges: 974 1 975 1 C -0.069097 976 2 C -0.069097 977 3 O -0.644714 978 4 O -0.644714 979 5 C -0.250183 980 6 C -0.250183 981 7 H 0.211929 982 8 H 0.179036 983 9 H 0.211929 984 10 H 0.179036 985 11 H 0.183315 986 12 H 0.173654 987 13 H 0.216060 988 14 H 0.183315 989 15 H 0.173654 990 16 H 0.216060 991 Sum of Mulliken charges= 0.00000 992 Atomic charges with hydrogens summed into heavy atoms: 993 1 994 1 C 0.321868 995 2 C 0.321868 996 3 O -0.644714 997 4 O -0.644714 998 5 C 0.322846 999 6 C 0.322846 1000 7 H 0.000000 1001 8 H 0.000000 1002 9 H 0.000000 1003 10 H 0.000000 1004 11 H 0.000000 1005 12 H 0.000000 1006 13 H 0.000000 1007 14 H 0.000000 1008 15 H 0.000000 1009 16 H 0.000000 1010 Sum of Mulliken charges= 0.00000 1011 Charge= 0.0000 esu 1012 Dipole moment (Debye): 1013 X= 0.0000 Y= 0.0000 Z= 1.5744 Tot= 1.5744 1014 Quadrupole moment (Debye-Ang): 1015 XX= -36.6887 YY= -31.5863 ZZ= -37.0133 1016 XY= 5.7791 XZ= 0.0000 YZ= 0.0000 1017 Octapole moment (Debye-Ang**2): 1018 XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1977 XYY= 0.0000 1019 XXY= 0.0000 XXZ= -1.7815 XZZ= 0.0000 YZZ= 0.0000 1020 YYZ= -8.4567 XYZ= -2.2330 1021 Hexadecapole moment (Debye-Ang**3): 1022 XXXX= -144.7795 YYYY= -761.4838 ZZZZ= -143.6726 XXXY= -115.1281 1023 XXXZ= 0.0000 YYYX= -89.3673 YYYZ= 0.0000 ZZZX= 0.0000 1024 ZZZY= 0.0000 XXYY= -161.1019 XXZZ= -50.0821 YYZZ= -151.6277 1025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.5575 1026 N-N= 2.549931807909D+02 E-N=-1.226608371083D+03 KE= 3.044577248121D+02 1027 Symmetry A KE= 1.534326930477D+02 1028 Symmetry B KE= 1.510250317644D+02 1029<< leave link 601 at 01/10/93 14:53:9 memused= 1015808 >> 1030 cpu/sys/idl seconds: 7.0000 0.4500 8.5500 1031 executing /home/chemdc1/chemist/sender/g90/l9999.exe 1032 1033 Test job not archived. 1034 1\1\CMU-CHEMDC1\SP\RHF\3-21G\C4H10O2\SENDER\10-Jan-93\0\\#HF/3-21G GFI 1035 NPUT IOP(6/7=1)\\1,2-dimethoxy-ethane aga 3-21g\\0,1\C\C,1,1.5157\O,1, 1036 1.4336,2,107.3339\O,2,1.4336,1,107.3339,3,78.2041,0\C,3,1.4322,1,114.6 1037 912,2,187.907,0\C,4,1.4322,2,114.6912,1,187.907,0\H,1,1.0834,2,108.617 1038 1,4,-42.1577,0\H,1,1.0863,2,110.3364,4,198.4475,0\H,2,1.0834,1,108.617 1039 1,3,-42.1577,0\H,2,1.0863,1,110.3364,3,198.4475,0\H,5,1.0854,3,111.371 1040 2,1,60.1381,0\H,5,1.0865,3,111.5765,1,-61.4344,0\H,5,1.0793,3,106.765, 1041 1,179.3328,0\H,6,1.0854,4,111.3712,2,60.1381,0\H,6,1.0865,4,111.5765,2 1042 ,-61.4344,0\H,6,1.0793,4,106.765,2,179.3328,0\\Version=DecStation-Ultr 1043 ix-G90RevJ\State=1-A\HF=-305.2775527\RMSD=0.114D-08\Dipole=-0.4806682, 1044 -0.390657,0.\PG=C02 [X(C4H10O2)]\\@ 1045 1046 1047 A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE 1048 YOU MAY NEVER GET OVER. -- BEN FRANKLIN 10490Normal termination of Gaussian 90. 1050 STATUS OF FILES 1051 RWF: /home/chemdc1/chemist/sender/tmp/g90-sena22578.rwf 659456 words ...deleted 1052 INT: /home/chemdc1/chemist/sender/tmp/g90-sena22578.int 5310464 words ...deleted 1053 D2E: /home/chemdc1/chemist/sender/tmp/g90-sena22578.d2e 0 words ...deleted 1054 CHK: myruns/agad95.chk 276480 words ...saved 1055 SCR: /home/chemdc1/chemist/sender/tmp/g90-sena22578.scr 915456 words ...deleted 1056 << leave link 9999 at 01/10/93 14:53:14, memused= 1015808 >> 1057 cpu/sys/idl seconds: 0.1167 0.4833 3.4000 1058 total usr/sys seconds: 764.6500 182.5000 1059 1060