1IRIX64 cmsc 6.2 03131016 IP25 2 Entering Gaussian System, Link 0=g94 3 Initial command: 4 /cmsc/g94/l1.exe /work/g94-14173.inp -scrdir=/work/ 5 Entering Link 1 = /cmsc/g94/l1.exe PID= 14177. 6 7 Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. 8 All Rights Reserved. 9 10 This is part of the Gaussian 94(TM) system of programs. It is 11 based on the the Gaussian 92(TM) system (copyright 1992 12 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 13 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 14 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 15 Carnegie Mellon University), and the Gaussian 82(TM) system 16 (copyright 1983 Carnegie Mellon University). Gaussian is a 17 federally registered trademark of Gaussian, Inc. 18 19 This software is provided under written license and may be 20 used, copied, transmitted, or stored only in accord with that 21 written license. 22 23 The following legend is applicable only to US Government 24 contracts under DFARS: 25 26 RESTRICTED RIGHTS LEGEND 27 28 Use, duplication or disclosure by the US Government is subject 29 to restrictions as set forth in subparagraph (c)(1)(ii) of the 30 Rights in Technical Data and Computer Software clause at DFARS 31 252.227-7013. 32 33 Gaussian, Inc. 34 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 35 36 The following legend is applicable only to US Government 37 contracts under FAR: 38 39 RESTRICTED RIGHTS LEGEND 40 41 Use, reproduction and disclosure by the US Government is subject 42 to restrictions as set forth in subparagraph (c) of the 43 Commercial Computer Software - Restricted Rights clause at FAR 44 52.227-19. 45 46 Gaussian, Inc. 47 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 48 49 50 --------------------------------------------------------------- 51 Warning -- This program may not be used in any manner that 52 competes with the business of Gaussian, Inc. or will provide 53 assistance to any competitor of Gaussian, Inc. The licensee 54 of this program is prohibited from giving any competitor of 55 Gaussian, Inc. access to this program. By using this program, 56 the user acknowledges that Gaussian, Inc. is engaged in the 57 business of creating and licensing software in the field of 58 computational chemistry and represents and warrants to the 59 licensee that it is not a competitor of Gaussian, Inc. and that 60 it will not use this program in any manner prohibited above. 61 --------------------------------------------------------------- 62 63 Cite this work as: 64 Gaussian 94, Revision D.4, 65 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, 66 B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, 67 G. A. Petersson, J. A. Montgomery, K. Raghavachari, 68 M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, 69 J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 70 C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, 71 E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, 72 J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, 73 M. Head-Gordon, C. Gonzalez, and J. A. Pople, 74 Gaussian, Inc., Pittsburgh PA, 1995. 75 76 *************************************** 77 Gaussian 94: SGI-G94RevD.4 6-Jul-1996 78 6-Mar-1997 79 *************************************** 80 ------------------------------------------ 81 #p hf/6-31g** nosymm gfinput iop(6/7=3) 6d 82 ------------------------------------------ 83 1/38=1/1; 84 2/12=2,15=1/2; 85 3/5=1,6=6,7=101,8=2,11=9,24=10,25=1,30=1,31=1/1,2,3; 86 4//1; 87 5/5=2,32=1,38=4/2; 88 6/7=3,8=2,9=2,10=2,19=1,28=1/1; 89 99/5=1,9=1/99; 90 Leave Link 1 at Thu Mar 6 15:59:08 1997, MaxMem= 0 cpu: 0.1 91 (Enter /cmsc/g94/l101.exe) 92 --------------------------- 93 uracil 6-31g** single point 94 --------------------------- 95 Symbolic Z-matrix: 96 Charge = 0 Multiplicity = 1 97 c 98 c 1 cc2 99 c 2 cc3 1 ccc3 100 c 3 cc4 2 ccc4 1 dih4 0 101 h 4 hc5 3 hcc5 2 dih5 0 102 h 1 hc6 2 hcc6 3 dih6 0 103 h 2 hc7 3 hcc7 4 dih7 0 104 h 3 hc8 2 hcc8 1 dih8 0 105 n 1 nc9 2 ncc9 3 dih9 0 106 n 1 nc10 9 ncn10 4 dih10 0 107 o 1 oc11 9 ocn11 4 dih11 0 108 o 2 oc12 3 occ12 4 dih12 0 109 Variables: 110 cc2 2.45557 111 cc3 1.42957 112 ccc3 88.777 113 cc4 1.34012 114 ccc4 118.863 115 dih4 -0.151 116 hc5 1.08 117 hcc5 123.242 118 dih5 -178.298 119 hc6 2.01879 120 hcc6 114.268 121 dih6 2.174 122 hc7 2.02224 123 hcc7 142.269 124 dih7 0.72 125 hc8 1.08 126 hcc8 118.071 127 dih8 -178.472 128 nc9 1.37131 129 ncc9 87.394 130 dih9 0.234 131 nc10 1.37651 132 ncn10 113.979 133 dih10 -0.036 134 oc11 1.21543 135 ocn11 123.707 136 dih11 179.727 137 oc12 1.24507 138 occ12 125.316 139 dih12 179.305 140 Leave Link 101 at Thu Mar 6 15:59:08 1997, MaxMem= 4000000 cpu: 0.1 141 (Enter /cmsc/g94/l202.exe) 142 ------------------------------------------------------------------------ 143 Z-MATRIX (ANGSTROMS AND DEGREES) 144 CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J 145 ------------------------------------------------------------------------ 146 1 1 C 147 2 2 C 1 2.455569( 1) 148 3 3 C 2 1.429569( 2) 1 88.777( 12) 149 4 4 C 3 1.340116( 3) 2 118.863( 13) 1 -0.151( 22) 0 150 5 5 H 4 1.080000( 4) 3 123.242( 14) 2 -178.298( 23) 0 151 6 6 H 1 2.018792( 5) 2 114.268( 15) 3 2.174( 24) 0 152 7 7 H 2 2.022239( 6) 3 142.269( 16) 4 0.720( 25) 0 153 8 8 H 3 1.080000( 7) 2 118.071( 17) 1 -178.472( 26) 0 154 9 9 N 1 1.371306( 8) 2 87.394( 18) 3 0.234( 27) 0 155 10 10 N 1 1.376515( 9) 9 113.979( 19) 4 -0.036( 28) 0 156 11 11 O 1 1.215432( 10) 9 123.707( 20) 4 179.727( 29) 0 157 12 12 O 2 1.245072( 11) 3 125.316( 21) 4 179.305( 30) 0 158 ------------------------------------------------------------------------ 159 Z-Matrix orientation: 160 ---------------------------------------------------------- 161 Center Atomic Coordinates (Angstroms) 162 Number Number X Y Z 163 ---------------------------------------------------------- 164 1 6 0.000000 0.000000 0.000000 165 2 6 0.000000 0.000000 2.455569 166 3 6 1.429243 0.000000 2.425057 167 4 6 2.050943 -0.003093 1.237879 168 5 1 3.125433 -0.030139 1.132338 169 6 1 1.839073 -0.069814 -0.829734 170 7 1 -1.625420 -0.018812 1.252611 171 8 1 1.957671 -0.025411 3.366608 172 9 7 1.369876 -0.005595 0.062350 173 10 7 -0.615999 0.007537 1.230968 174 11 8 -0.627823 0.002710 -1.040723 175 12 8 -0.697911 -0.009646 3.486603 176 ---------------------------------------------------------- 177 Distance matrix (angstroms): 178 1 2 3 4 5 179 1 C 0.000000 180 2 C 2.455569 0.000000 181 3 C 2.814895 1.429569 0.000000 182 4 C 2.395563 2.385193 1.340116 0.000000 183 5 H 3.324369 3.394139 2.132860 1.080000 0.000000 184 6 H 2.018792 3.765671 3.281234 2.079511 2.346492 185 7 H 2.052164 2.022239 3.271995 3.676426 4.752389 186 8 H 3.894505 2.159424 1.080000 2.130888 2.521042 187 9 N 1.371306 2.757551 2.363459 1.358575 2.056078 188 10 N 1.376515 1.370824 2.368316 2.666972 3.742921 189 11 O 1.215432 3.552215 4.030281 3.516796 4.337074 190 12 O 3.555780 1.245072 2.377343 3.551479 4.490094 191 6 7 8 9 10 192 6 H 0.000000 193 7 H 4.042458 0.000000 194 8 H 4.198253 4.160236 0.000000 195 9 N 1.009992 3.223150 3.356191 0.000000 196 10 N 3.206221 1.009997 3.344520 2.304244 0.000000 197 11 O 2.476964 2.501009 5.109808 2.282026 2.271727 198 12 O 5.007062 2.418900 2.658338 4.000159 2.257187 199 11 12 200 11 O 0.000000 201 12 O 4.527886 0.000000 202 Interatomic angles: 203 C1-C2-C3= 88.777 C2-C3-C4=118.863 C3-C4-H5=123.242 204 C2-C1-H6=114.268 C1-C2-H7= 53.497 C3-C2-H7=142.269 205 C2-C3-H8=118.071 C4-C3-H8=123.0433 C2-C1-N9= 87.394 206 H6-C1-N9= 26.9401 C2-C1-N10= 26.5859 H6-C1-N10=140.8417 207 N9-C1-N10=113.979 C2-C1-O11=148.899 H6-C1-O11= 96.8176 208 N9-C1-O11=123.707 N10-C1-O11=122.3136 C1-C2-O12=145.9032 209 C3-C2-O12=125.316 H7-C2-O12= 92.4063 210 Symmetry turned off by external request. 211 Stoichiometry C4H4N2O2 212 Framework group C1[X(C4H4N2O2)] 213 Deg. of freedom 30 214 Full point group C1 NOp 1 215 Rotational constants (GHZ): 3.9327115 2.0604097 1.3521076 216 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N-14,N-14,O-16,O-16 217 Leave Link 202 at Thu Mar 6 15:59:08 1997, MaxMem= 4000000 cpu: 0.1 218 (Enter /cmsc/g94/l301.exe) 219 Standard basis: 6-31G(d,p) (6D, 7F) 220 Basis set in the form of general basis input: 221 1 0 222 S 6 1.00 223 0.3047524880D+04 0.1834737130D-02 224 0.4573695180D+03 0.1403732280D-01 225 0.1039486850D+03 0.6884262220D-01 226 0.2921015530D+02 0.2321844430D+00 227 0.9286662960D+01 0.4679413480D+00 228 0.3163926960D+01 0.3623119850D+00 229 SP 3 1.00 230 0.7868272350D+01 -0.1193324200D+00 0.6899906660D-01 231 0.1881288540D+01 -0.1608541520D+00 0.3164239610D+00 232 0.5442492580D+00 0.1143456440D+01 0.7443082910D+00 233 SP 1 1.00 234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 235 D 1 1.00 236 0.8000000000D+00 0.1000000000D+01 237 **** 238 2 0 239 S 6 1.00 240 0.3047524880D+04 0.1834737130D-02 241 0.4573695180D+03 0.1403732280D-01 242 0.1039486850D+03 0.6884262220D-01 243 0.2921015530D+02 0.2321844430D+00 244 0.9286662960D+01 0.4679413480D+00 245 0.3163926960D+01 0.3623119850D+00 246 SP 3 1.00 247 0.7868272350D+01 -0.1193324200D+00 0.6899906660D-01 248 0.1881288540D+01 -0.1608541520D+00 0.3164239610D+00 249 0.5442492580D+00 0.1143456440D+01 0.7443082910D+00 250 SP 1 1.00 251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 252 D 1 1.00 253 0.8000000000D+00 0.1000000000D+01 254 **** 255 3 0 256 S 6 1.00 257 0.3047524880D+04 0.1834737130D-02 258 0.4573695180D+03 0.1403732280D-01 259 0.1039486850D+03 0.6884262220D-01 260 0.2921015530D+02 0.2321844430D+00 261 0.9286662960D+01 0.4679413480D+00 262 0.3163926960D+01 0.3623119850D+00 263 SP 3 1.00 264 0.7868272350D+01 -0.1193324200D+00 0.6899906660D-01 265 0.1881288540D+01 -0.1608541520D+00 0.3164239610D+00 266 0.5442492580D+00 0.1143456440D+01 0.7443082910D+00 267 SP 1 1.00 268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 269 D 1 1.00 270 0.8000000000D+00 0.1000000000D+01 271 **** 272 4 0 273 S 6 1.00 274 0.3047524880D+04 0.1834737130D-02 275 0.4573695180D+03 0.1403732280D-01 276 0.1039486850D+03 0.6884262220D-01 277 0.2921015530D+02 0.2321844430D+00 278 0.9286662960D+01 0.4679413480D+00 279 0.3163926960D+01 0.3623119850D+00 280 SP 3 1.00 281 0.7868272350D+01 -0.1193324200D+00 0.6899906660D-01 282 0.1881288540D+01 -0.1608541520D+00 0.3164239610D+00 283 0.5442492580D+00 0.1143456440D+01 0.7443082910D+00 284 SP 1 1.00 285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 286 D 1 1.00 287 0.8000000000D+00 0.1000000000D+01 288 **** 289 5 0 290 S 3 1.00 291 0.1873113696D+02 0.3349460434D-01 292 0.2825394365D+01 0.2347269535D+00 293 0.6401216923D+00 0.8137573262D+00 294 S 1 1.00 295 0.1612777588D+00 0.1000000000D+01 296 P 1 1.00 297 0.1100000000D+01 0.1000000000D+01 298 **** 299 6 0 300 S 3 1.00 301 0.1873113696D+02 0.3349460434D-01 302 0.2825394365D+01 0.2347269535D+00 303 0.6401216923D+00 0.8137573262D+00 304 S 1 1.00 305 0.1612777588D+00 0.1000000000D+01 306 P 1 1.00 307 0.1100000000D+01 0.1000000000D+01 308 **** 309 7 0 310 S 3 1.00 311 0.1873113696D+02 0.3349460434D-01 312 0.2825394365D+01 0.2347269535D+00 313 0.6401216923D+00 0.8137573262D+00 314 S 1 1.00 315 0.1612777588D+00 0.1000000000D+01 316 P 1 1.00 317 0.1100000000D+01 0.1000000000D+01 318 **** 319 8 0 320 S 3 1.00 321 0.1873113696D+02 0.3349460434D-01 322 0.2825394365D+01 0.2347269535D+00 323 0.6401216923D+00 0.8137573262D+00 324 S 1 1.00 325 0.1612777588D+00 0.1000000000D+01 326 P 1 1.00 327 0.1100000000D+01 0.1000000000D+01 328 **** 329 9 0 330 S 6 1.00 331 0.4173511460D+04 0.1834772160D-02 332 0.6274579110D+03 0.1399462700D-01 333 0.1429020930D+03 0.6858655180D-01 334 0.4023432930D+02 0.2322408730D+00 335 0.1282021290D+02 0.4690699480D+00 336 0.4390437010D+01 0.3604551990D+00 337 SP 3 1.00 338 0.1162636186D+02 -0.1149611820D+00 0.6757974390D-01 339 0.2716279807D+01 -0.1691174790D+00 0.3239072960D+00 340 0.7722183966D+00 0.1145851950D+01 0.7408951400D+00 341 SP 1 1.00 342 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 343 D 1 1.00 344 0.8000000000D+00 0.1000000000D+01 345 **** 346 10 0 347 S 6 1.00 348 0.4173511460D+04 0.1834772160D-02 349 0.6274579110D+03 0.1399462700D-01 350 0.1429020930D+03 0.6858655180D-01 351 0.4023432930D+02 0.2322408730D+00 352 0.1282021290D+02 0.4690699480D+00 353 0.4390437010D+01 0.3604551990D+00 354 SP 3 1.00 355 0.1162636186D+02 -0.1149611820D+00 0.6757974390D-01 356 0.2716279807D+01 -0.1691174790D+00 0.3239072960D+00 357 0.7722183966D+00 0.1145851950D+01 0.7408951400D+00 358 SP 1 1.00 359 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 360 D 1 1.00 361 0.8000000000D+00 0.1000000000D+01 362 **** 363 11 0 364 S 6 1.00 365 0.5484671660D+04 0.1831074430D-02 366 0.8252349460D+03 0.1395017220D-01 367 0.1880469580D+03 0.6844507810D-01 368 0.5296450000D+02 0.2327143360D+00 369 0.1689757040D+02 0.4701928980D+00 370 0.5799635340D+01 0.3585208530D+00 371 SP 3 1.00 372 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 373 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 374 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 375 SP 1 1.00 376 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 377 D 1 1.00 378 0.8000000000D+00 0.1000000000D+01 379 **** 380 12 0 381 S 6 1.00 382 0.5484671660D+04 0.1831074430D-02 383 0.8252349460D+03 0.1395017220D-01 384 0.1880469580D+03 0.6844507810D-01 385 0.5296450000D+02 0.2327143360D+00 386 0.1689757040D+02 0.4701928980D+00 387 0.5799635340D+01 0.3585208530D+00 388 SP 3 1.00 389 0.1553961625D+02 -0.1107775490D+00 0.7087426820D-01 390 0.3599933586D+01 -0.1480262620D+00 0.3397528390D+00 391 0.1013761750D+01 0.1130767010D+01 0.7271585770D+00 392 SP 1 1.00 393 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 394 D 1 1.00 395 0.8000000000D+00 0.1000000000D+01 396 **** 397 398 Integral buffers will be 262144 words long. 399 Raffenetti 1 integral format. 400 Two-electron integral symmetry is turned off. 401 140 basis functions 252 primitive gaussians 402 29 alpha electrons 29 beta electrons 403 nuclear repulsion energy 359.1760442912 Hartrees. 404 Leave Link 301 at Thu Mar 6 15:59:08 1997, MaxMem= 4000000 cpu: 0.1 405 (Enter /cmsc/g94/l302.exe) 406 One-electron integrals computed using PRISM. 407 The smallest eigenvalue of the overlap matrix is 1.127D-03 408 Leave Link 302 at Thu Mar 6 15:59:10 1997, MaxMem= 4000000 cpu: 2.1 409 (Enter /cmsc/g94/l303.exe) 410 DipDrv: MaxL=1. 411 Leave Link 303 at Thu Mar 6 15:59:11 1997, MaxMem= 4000000 cpu: 0.5 412 (Enter /cmsc/g94/l401.exe) 413 Projected INDO Guess. 414 Leave Link 401 at Thu Mar 6 15:59:13 1997, MaxMem= 4000000 cpu: 1.9 415 (Enter /cmsc/g94/l502.exe) 416 Warning! Cutoffs for single-point calculations used. 417 A Direct SCF calculation will be performed. 418 Using DIIS extrapolation. 419 IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 IRadAn= 0 420 ScaDFX= 0.0000 0.0000 0.0000 0.0000 421 Closed shell SCF: 422 Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. 423 Requested convergence on MAX density matrix=1.00D-02. 424 Requested convergence on energy=5.00D-05. 425 Two-electron integral symmetry not used. 426 IEnd= 69127 IEndB= 69127 NGot= 4000000 MDV= 3954838 427 LenX= 3954838 428 Fock matrices will be formed incrementally for 20 cycles. 429 430 Cycle 1 Pass 1: 431 Symmetry not used in FoFDir. 432 MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. 433 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 434 E=-0.769888127265382D+03 435 DIIS: error= 3.23D-01 at cycle 1. 436 RMSDP=9.56D-03 MaxDP=1.73D-01 437 438 Cycle 2 Pass 1: 439 RMSU= 9.13D-03 CP: 9.04D-01 440 E=-0.771504449464502D+03 Delta-E= -1.616322199120 441 DIIS: error= 4.35D-02 at cycle 2. 442 RMSDP=3.42D-03 MaxDP=9.87D-02 443 444 Cycle 3 Pass 1: 445 RMSU= 3.34D-03 CP: 9.00D-01 9.21D-01 446 E=-0.771576682969435D+03 Delta-E= -0.072233504933 447 DIIS: error= 4.27D-02 at cycle 3. 448 Coeff:-0.427D+00-0.573D+00 449 RMSDP=1.87D-03 MaxDP=4.96D-02 450 451 Cycle 4 Pass 1: 452 RMSU= 9.63D-04 CP: 8.97D-01 1.03D+00 6.32D-01 453 E=-0.771648285782889D+03 Delta-E= -0.071602813454 454 DIIS: error= 5.43D-03 at cycle 4. 455 Coeff: 0.842D-01 0.520D-01-0.114D+01 456 RMSDP=5.62D-04 MaxDP=1.37D-02 457 458 Cycle 5 Pass 1: 459 RMSU= 2.60D-04 CP: 8.94D-01 1.06D+00 6.83D-01 1.42D+00 460 E=-0.771650736161233D+03 Delta-E= -0.002450378344 461 DIIS: error= 1.81D-03 at cycle 5. 462 Coeff: 0.423D-01 0.519D-01-0.236D+00-0.858D+00 463 RMSDP=1.93D-04 MaxDP=5.24D-03 464 465 Cycle 6 Pass 1: 466 RMSU= 8.05D-05 CP: 8.94D-01 1.06D+00 6.83D-01 1.59D+00 1.09D+00 467 E=-0.771651038524245D+03 Delta-E= -0.000302363012 468 DIIS: error= 5.73D-04 at cycle 6. 469 Coeff:-0.129D-01-0.491D-02 0.148D+00 0.576D-01-0.119D+01 470 RMSDP=1.13D-04 MaxDP=2.55D-03 471 472 Cycle 7 Pass 1: 473 RMSU= 2.53D-05 CP: 8.94D-01 1.07D+00 6.84D-01 1.67D+00 1.30D+00 474 CP: 1.48D+00 475 E=-0.771651097993007D+03 Delta-E= -0.000059468762 476 DIIS: error= 2.78D-04 at cycle 7. 477 Coeff:-0.174D-02-0.508D-03-0.445D-02 0.658D-01 0.993D-01-0.116D+01 478 RMSDP=3.51D-05 MaxDP=8.99D-04 479 480 SCF Done: E(RHF) = -412.475053702 A.U. after 7 cycles 481 Convg = 0.3512D-04 -V/T = 2.0024 482 S**2 = 0.0000 483 KE= 4.114683495190D+02 PE=-1.686116185633D+03 EE= 5.029967381205D+02 484 Leave Link 502 at Thu Mar 6 16:02:44 1997, MaxMem= 4000000 cpu: 193.8 485 (Enter /cmsc/g94/l601.exe) 486 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. 487 488 ********************************************************************** 489 490 Population analysis using the SCF density. 491 492 ********************************************************************** 493 494 Alpha occ. eigenvalues -- -20.55057 -20.53387 -15.65195 -15.63004 -11.41949 495 Alpha occ. eigenvalues -- -11.37346 -11.34148 -11.25321 -1.43719 -1.37773 496 Alpha occ. eigenvalues -- -1.31648 -1.24743 -1.09171 -0.93875 -0.90281 497 Alpha occ. eigenvalues -- -0.80951 -0.76785 -0.71703 -0.67061 -0.66809 498 Alpha occ. eigenvalues -- -0.64765 -0.60111 -0.59423 -0.56059 -0.52387 499 Alpha occ. eigenvalues -- -0.47572 -0.43601 -0.42320 -0.36397 500 Alpha virt. eigenvalues -- 0.10012 0.17640 0.18750 0.24995 0.25640 501 Alpha virt. eigenvalues -- 0.29791 0.32316 0.37733 0.41446 0.42435 502 Alpha virt. eigenvalues -- 0.44109 0.50698 0.52998 0.55612 0.66767 503 Alpha virt. eigenvalues -- 0.68769 0.72364 0.74229 0.77103 0.77806 504 Alpha virt. eigenvalues -- 0.80262 0.80709 0.86406 0.88599 0.89571 505 Alpha virt. eigenvalues -- 0.93065 0.97913 1.00132 1.01832 1.04381 506 Alpha virt. eigenvalues -- 1.05663 1.06725 1.09098 1.10049 1.12421 507 Alpha virt. eigenvalues -- 1.15446 1.22671 1.26141 1.29474 1.31466 508 Alpha virt. eigenvalues -- 1.33680 1.36685 1.38721 1.42721 1.44481 509 Alpha virt. eigenvalues -- 1.52756 1.55977 1.58645 1.61283 1.62779 510 Alpha virt. eigenvalues -- 1.63899 1.65222 1.68590 1.70799 1.81651 511 Alpha virt. eigenvalues -- 1.85994 1.99907 2.04994 2.07165 2.07952 512 Alpha virt. eigenvalues -- 2.10136 2.11415 2.14242 2.18331 2.22034 513 Alpha virt. eigenvalues -- 2.22348 2.23354 2.25699 2.26744 2.34711 514 Alpha virt. eigenvalues -- 2.42674 2.45172 2.49619 2.59616 2.61168 515 Alpha virt. eigenvalues -- 2.62032 2.65011 2.67040 2.70994 2.72348 516 Alpha virt. eigenvalues -- 2.73913 2.74801 2.75460 2.83247 2.88459 517 Alpha virt. eigenvalues -- 2.89185 2.93280 2.96433 2.97237 3.01717 518 Alpha virt. eigenvalues -- 3.15943 3.17315 3.19353 3.30250 3.33420 519 Alpha virt. eigenvalues -- 3.41463 3.48749 3.51331 3.58446 3.71008 520 Alpha virt. eigenvalues -- 3.81932 3.84281 4.23771 4.39427 4.42763 521 Alpha virt. eigenvalues -- 4.48791 4.63528 4.65299 4.88872 5.06690 522 Alpha virt. eigenvalues -- 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-0.12244 0.40805 4459 72 2S -0.07682 0.08222 0.13345 -0.00203 0.03580 4460 73 3PX 0.01443 -0.15123 0.21208 -0.08159 0.33903 4461 74 3PY -0.00256 -0.00113 0.01137 -0.00464 0.01444 4462 75 3PZ 0.10114 0.01352 -0.00508 -0.05441 -0.01672 4463 76 8 H 1S 0.06534 0.29269 -0.06410 0.00009 0.34664 4464 77 2S -0.47552 0.19191 0.46804 0.21813 0.32674 4465 78 3PX -0.07836 -0.12033 0.12779 0.03225 -0.13464 4466 79 3PY 0.00181 0.00861 -0.00244 0.00111 0.01155 4467 80 3PZ -0.14656 -0.17018 0.16908 0.00883 -0.25101 4468 81 9 N 1S 0.31416 -0.11928 -0.02674 0.13455 -0.19414 4469 82 2S -0.25094 -0.14325 -0.18534 -0.02572 0.17681 4470 83 2PX 0.03533 -0.05185 0.03782 -0.07745 -0.00672 4471 84 2PY -0.01267 -0.00128 -0.00494 -0.00428 0.00992 4472 85 2PZ -0.04357 -0.00866 -0.01006 -0.02533 0.01501 4473 86 3S -3.89048 2.74387 1.23150 -2.44615 2.56552 4474 87 3PX 1.13134 -0.89989 0.09418 0.36677 -0.35664 4475 88 3PY -0.01395 0.01795 0.01513 -0.00849 0.01343 4476 89 3PZ -0.43546 0.90780 1.18104 -0.95254 0.81066 4477 90 4XX 0.97474 -0.02969 0.08371 0.62389 -0.79328 4478 91 4YY 0.90895 -0.39973 -0.13831 0.36207 -0.47573 4479 92 4ZZ 1.28734 -0.26566 0.21272 0.45539 -0.93477 4480 93 4XY -0.01413 0.00158 -0.00218 -0.00808 0.01245 4481 94 4XZ -0.11359 0.06511 0.08351 -0.04492 0.10177 4482 95 4YZ 0.02411 -0.00046 0.00403 0.01022 -0.02326 4483 96 10 N 1S 0.06330 0.00502 -0.27014 0.05912 -0.24469 4484 97 2S 0.11526 -0.23409 -0.09733 -0.05546 0.13654 4485 98 2PX 0.00759 -0.01160 -0.01929 -0.00630 0.00107 4486 99 2PY 0.00228 -0.00446 0.00295 -0.00171 0.00590 4487 100 2PZ 0.03086 -0.05165 -0.01490 -0.11410 -0.03090 4488 101 3S -1.56968 1.14599 5.02502 -0.85731 3.67662 4489 102 3PX -0.98723 0.93679 1.90538 -0.34384 1.28341 4490 103 3PY -0.00438 -0.00071 -0.00139 0.00611 0.00023 4491 104 3PZ -0.92194 0.17668 -0.20792 -0.61531 0.04147 4492 105 4XX 0.12051 0.23524 -0.88502 0.27167 -1.09040 4493 106 4YY 0.22255 -0.03248 -0.81587 0.14811 -0.63582 4494 107 4ZZ -0.04076 0.38341 -0.72989 0.22747 -0.95234 4495 108 4XY 0.00247 -0.00045 -0.00853 0.00406 -0.01047 4496 109 4XZ -0.03570 -0.05331 -0.01950 -0.20379 -0.00665 4497 110 4YZ 0.00274 0.00091 0.00085 0.00244 0.00120 4498 111 11 O 1S 0.05539 0.19876 0.19107 -0.38081 0.06304 4499 112 2S 0.04281 0.31186 0.37542 -0.77805 0.17054 4500 113 2PX 0.00356 0.14480 0.07945 0.01072 -0.02728 4501 114 2PY -0.00007 -0.00145 -0.00179 0.00021 -0.00011 4502 115 2PZ -0.02243 0.25740 0.09786 0.00360 -0.05494 4503 116 3S -0.72089 -2.80014 -3.24646 6.88139 -1.37035 4504 117 3PX -0.36691 -0.09362 -0.52297 0.94123 -0.24423 4505 118 3PY -0.00077 0.00337 0.00809 -0.00632 0.00549 4506 119 3PZ -0.11715 -0.36331 -0.48242 1.68226 -0.34615 4507 120 4XX 0.12981 0.72606 0.57315 -1.16186 0.13658 4508 121 4YY 0.18927 0.61500 0.63285 -1.33493 0.26995 4509 122 4ZZ 0.16885 0.76927 0.62580 -0.85450 0.06288 4510 123 4XY -0.00014 -0.00062 0.00128 -0.00161 0.00247 4511 124 4XZ -0.11659 0.10986 -0.05274 0.32237 -0.08945 4512 125 4YZ -0.00189 0.00017 0.00105 -0.00298 0.00297 4513 126 12 O 1S -0.29077 0.02584 0.28103 0.27265 0.15233 4514 127 2S -0.39855 0.05336 0.52285 0.54835 0.37464 4515 128 2PX -0.13665 0.06510 0.07635 -0.01263 -0.03508 4516 129 2PY -0.00141 0.00027 0.00039 0.00104 -0.00093 4517 130 2PZ 0.19986 -0.09032 -0.09246 0.00130 0.06436 4518 131 3S 4.20872 -0.40570 -4.70582 -4.86127 -3.01062 4519 132 3PX 0.58684 0.06133 -0.74174 -0.72344 -0.53619 4520 133 3PY 0.00382 0.00271 -0.00670 -0.01459 -0.00571 4521 134 3PZ -0.63289 -0.08558 0.87555 1.19521 0.74608 4522 135 4XX -0.94958 0.12563 0.84861 0.81712 0.39378 4523 136 4YY -0.95359 0.05180 0.95232 0.94188 0.58461 4524 137 4ZZ -0.99826 0.19401 0.81980 0.62166 0.23627 4525 138 4XY -0.00035 0.00142 -0.00117 -0.00272 -0.00142 4526 139 4XZ -0.03628 -0.10641 0.14198 0.26915 0.20059 4527 140 4YZ 0.00117 -0.00218 0.00066 0.00415 0.00298 4528 Condensed to atoms (all electrons): 4529 1 2 3 4 5 6 4530 1 C 3.833139 -0.016387 0.001738 -0.039961 0.001549 -0.013030 4531 2 C -0.016387 4.038130 0.418772 -0.051144 0.001436 -0.000188 4532 3 C 0.001738 0.418772 5.190594 0.563479 -0.017059 0.002002 4533 4 C -0.039961 -0.051144 0.563479 4.675812 0.400032 -0.021153 4534 5 H 0.001549 0.001436 -0.017059 0.400032 0.457095 -0.003034 4535 6 H -0.013030 -0.000188 0.002002 -0.021153 -0.003034 0.318217 4536 7 H -0.014821 -0.013936 0.005399 -0.000879 0.000013 -0.000063 4537 8 H 0.000118 -0.017477 0.396664 -0.026622 -0.001273 -0.000071 4538 9 N 0.277800 -0.008208 -0.050437 0.264828 -0.039187 0.356014 4539 10 N 0.274156 0.236235 -0.106246 0.003991 -0.000339 0.003971 4540 11 O 0.669344 0.000281 0.000073 0.001443 -0.000065 0.004545 4541 12 O 0.000951 0.598074 -0.068529 0.003942 -0.000041 0.000003 4542 7 8 9 10 11 12 4543 1 C -0.014821 0.000118 0.277800 0.274156 0.669344 0.000951 4544 2 C -0.013936 -0.017477 -0.008208 0.236235 0.000281 0.598074 4545 3 C 0.005399 0.396664 -0.050437 -0.106246 0.000073 -0.068529 4546 4 C -0.000879 -0.026622 0.264828 0.003991 0.001443 0.003942 4547 5 H 0.000013 -0.001273 -0.039187 -0.000339 -0.000065 -0.000041 4548 6 H -0.000063 -0.000071 0.356014 0.003971 0.004545 0.000003 4549 7 H 0.311732 -0.000070 0.003301 0.343047 0.002334 0.005256 4550 8 H -0.000070 0.444030 0.002132 0.003037 0.000002 -0.000354 4551 9 N 0.003301 0.002132 7.179589 -0.118551 -0.089809 -0.000020 4552 10 N 0.343047 0.003037 -0.118551 7.362789 -0.092408 -0.095775 4553 11 O 0.002334 0.000002 -0.089809 -0.092408 8.117178 -0.000020 4554 12 O 0.005256 -0.000354 -0.000020 -0.095775 -0.000020 8.194088 4555 Total atomic charges: 4556 1 4557 1 C 1.025405 4558 2 C 0.814412 4559 3 C -0.336451 4560 4 C 0.226231 4561 5 H 0.200873 4562 6 H 0.352787 4563 7 H 0.358687 4564 8 H 0.199885 4565 9 N -0.777452 4566 10 N -0.813907 4567 11 O -0.612897 4568 12 O -0.637574 4569 Sum of Mulliken charges= 0.00000 4570 Atomic charges with hydrogens summed into heavy atoms: 4571 1 4572 1 C 1.025405 4573 2 C 0.814412 4574 3 C -0.136566 4575 4 C 0.427105 4576 5 H 0.000000 4577 6 H 0.000000 4578 7 H 0.000000 4579 8 H 0.000000 4580 9 N -0.424665 4581 10 N -0.455219 4582 11 O -0.612897 4583 12 O -0.637574 4584 Sum of Mulliken charges= 0.00000 4585 Electronic spatial extent (au): <R**2>= 1149.1906 4586 Charge= 0.0000 electrons 4587 Dipole moment (Debye): 4588 X= 5.0274 Y= -0.1825 Z= -1.5856 Tot= 5.2747 4589 Quadrupole moment (Debye-Ang): 4590 XX= -33.8846 YY= -45.8949 ZZ= -63.1357 4591 XY= -0.2934 XZ= 3.6356 YZ= 0.0661 4592 Octapole moment (Debye-Ang**2): 4593 XXX= -30.9119 YYY= 0.3383 ZZZ= -233.7253 XYY= -20.6930 4594 XXY= -0.8377 XXZ= -49.1167 XZZ= 14.1060 YZZ= -0.0522 4595 YYZ= -57.5095 XYZ= 0.0143 4596 Hexadecapole moment (Debye-Ang**3): 4597 XXXX= -310.1033 YYYY= -41.0566 ZZZZ= -1275.9809 XXXY= -1.2332 4598 XXXZ= -53.0783 YYYX= 0.6210 YYYZ= 0.6984 ZZZX= 34.0634 4599 ZZZY= 0.7858 XXYY= -80.6828 XXZZ= -220.7790 YYZZ= -179.2769 4600 XXYZ= -0.1166 YYXZ= -27.0190 ZZXY= -0.9150 4601 N-N= 3.591760442912D+02 E-N=-1.686115288832D+03 KE= 4.114683495190D+02 4602 Leave Link 601 at Thu Mar 6 16:02:46 1997, MaxMem= 4000000 cpu: 2.2 4603 (Enter /cmsc/g94/l9999.exe) 4604 4605 Test job not archived. 4606 1\1\GINC-CMSC\SP\RHF\6-31G(d,p)\C4H4N2O2\SCHAFT\06-Mar-1997\0\\#P HF/6 4607 -31G** NOSYMM GFINPUT IOP(6/7=3) 6D\\uracil 6-31g** single point\\0,1\ 4608 C\C,1,2.455569\C,2,1.429569,1,88.777\C,3,1.340116,2,118.863,1,-0.151,0 4609 \H,4,1.08,3,123.242,2,-178.298,0\H,1,2.018792,2,114.268,3,2.174,0\H,2, 4610 2.022239,3,142.269,4,0.72,0\H,3,1.08,2,118.071,1,-178.472,0\N,1,1.3713 4611 06,2,87.394,3,0.234,0\N,1,1.376515,9,113.979,4,-0.036,0\O,1,1.215432,9 4612 ,123.707,4,179.727,0\O,2,1.245072,3,125.316,4,179.305,0\\Version=SGI-G 4613 94RevD.4\HF=-412.4750537\RMSD=3.512e-05\Dipole=1.9779152,-0.071796,-0. 4614 6238096\PG=C01 [X(C4H4N2O2)]\\@ 4615 4616 4617 LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. 4618 Job cpu time: 0 days 0 hours 3 minutes 21.4 seconds. 4619 File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 4620 Normal termination of Gaussian 94 4621