1 Entering Gaussian System, Link 0=g03 2 Initial command: 3 /usr/local/gaussian/g03/l1.exe /scratch/deninho/Gau-23304.inp -scrdir=/scratch/deninho/ 4 Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 23305. 5 6 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. 7 All Rights Reserved. 8 9 This is the Gaussian(R) 03 program. It is based on the 10 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), 11 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 12 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), 13 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), 14 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), 15 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon 16 University), and the Gaussian 82(TM) system (copyright 1983, 17 Carnegie Mellon University). Gaussian is a federally registered 18 trademark of Gaussian, Inc. 19 20 This software contains proprietary and confidential information, 21 including trade secrets, belonging to Gaussian, Inc. 22 23 This software is provided under written license and may be 24 used, copied, transmitted, or stored only in accord with that 25 written license. 26 27 The following legend is applicable only to US Government 28 contracts under FAR: 29 30 RESTRICTED RIGHTS LEGEND 31 32 Use, reproduction and disclosure by the US Government is 33 subject to restrictions as set forth in subparagraphs (a) 34 and (c) of the Commercial Computer Software - Restricted 35 Rights clause in FAR 52.227-19. 36 37 Gaussian, Inc. 38 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 39 40 41 --------------------------------------------------------------- 42 Warning -- This program may not be used in any manner that 43 competes with the business of Gaussian, Inc. or will provide 44 assistance to any competitor of Gaussian, Inc. The licensee 45 of this program is prohibited from giving any competitor of 46 Gaussian, Inc. access to this program. By using this program, 47 the user acknowledges that Gaussian, Inc. is engaged in the 48 business of creating and licensing software in the field of 49 computational chemistry and represents and warrants to the 50 licensee that it is not a competitor of Gaussian, Inc. and that 51 it will not use this program in any manner prohibited above. 52 --------------------------------------------------------------- 53 54 55 Cite this work as: 56 Gaussian 03, Revision E.01, 57 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 58 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 59 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 60 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 61 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 62 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 63 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, 64 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 65 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 66 P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 67 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 68 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 69 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 70 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 71 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 72 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 73 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 74 Gaussian, Inc., Wallingford CT, 2004. 75 76 ****************************************** 77 Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 78 7-Dec-2009 79 ****************************************** 80 --------------------------------------------------------------- 81 #P HF/CC-PVDZ NMR(SPINSPIN) POP=FULL GFPRINT GFINPUT IOP(6/7=3) 82 --------------------------------------------------------------- 83 1/38=1/1; 84 2/17=6,18=5,40=1/2; 85 3/5=16,11=9,16=1,24=110,25=1,30=1/1,2,8,3; 86 4//1; 87 5/5=2,38=5/2; 88 8/6=1,10=90,11=11/1; 89 10/13=100,45=16,47=1/2; 90 6/7=3,28=1/1; 91 99/9=1/99; 92 Leave Link 1 at Mon Dec 7 21:54:06 2009, MaxMem= 0 cpu: 0.1 93 (Enter /usr/local/gaussian/g03/l101.exe) 94 ------ 95 ETANOL 96 ------ 97 Symbolic Z-matrix: 98 Charge = 0 Multiplicity = 1 99 c 100 c 1 cc2 101 o 2 oc3 1 occ3 102 h 1 hc4 2 hcc4 3 dih4 0 103 h 1 hc5 2 hcc5 3 dih5 0 104 h 1 hc6 2 hcc6 3 dih6 0 105 h 2 hc7 1 hcc7 4 dih7 0 106 h 2 hc8 1 hcc8 4 dih8 0 107 h 3 ho9 2 hoc9 1 dih9 0 108 Variables: 109 cc2 1.51818 110 oc3 1.42312 111 occ3 107.775 112 hc4 1.10207 113 hcc4 110.876 114 dih4 180. 115 hc5 1.10182 116 hcc5 110.419 117 dih5 -59.68 118 hc6 1.10182 119 hcc6 110.419 120 dih6 59.68 121 hc7 1.11018 122 hcc7 109.799 123 dih7 -58.677 124 hc8 1.11018 125 hcc8 109.799 126 dih8 58.677 127 ho9 0.96755 128 hoc9 107.806 129 dih9 180. 130 131 Isotopes and Nuclear Properties: 132 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) 133 in nuclear magnetons) 134 135 Atom 1 2 3 4 5 6 7 8 9 136 IAtWgt= 12 12 16 1 1 1 1 1 1 137 AtmWgt= 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 138 NucSpn= 0 0 0 1 1 1 1 1 1 139 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 140 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 141 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 142 Leave Link 101 at Mon Dec 7 21:54:06 2009, MaxMem= 6291456 cpu: 0.1 143 (Enter /usr/local/gaussian/g03/l202.exe) 144 Input orientation: 145 --------------------------------------------------------------------- 146 Center Atomic Atomic Coordinates (Angstroms) 147 Number Number Type X Y Z 148 --------------------------------------------------------------------- 149 1 6 0 0.000000 0.000000 0.000000 150 2 6 0 0.000000 0.000000 1.518175 151 3 8 0 1.355187 0.000000 1.952626 152 4 1 0 -1.029727 0.000000 -0.392720 153 5 1 0 0.521280 0.891349 -0.384405 154 6 1 0 0.521280 -0.891349 -0.384405 155 7 1 0 -0.543026 0.892313 1.894218 156 8 1 0 -0.543026 -0.892313 1.894218 157 9 1 0 1.355710 0.000000 2.920180 158 --------------------------------------------------------------------- 159 Distance matrix (angstroms): 160 1 2 3 4 5 161 1 C 0.000000 162 2 C 1.518175 0.000000 163 3 O 2.376821 1.423123 0.000000 164 4 H 1.102074 2.170682 3.344916 0.000000 165 5 H 1.101818 2.164728 2.636592 1.788909 0.000000 166 6 H 1.101818 2.164728 2.636592 1.788909 1.782698 167 7 H 2.163137 1.110184 2.098296 2.502636 2.514930 168 8 H 2.163137 1.110184 2.098296 2.502636 3.083232 169 9 H 3.219534 1.950274 0.967554 4.082355 3.522933 170 6 7 8 9 171 6 H 0.000000 172 7 H 3.083232 0.000000 173 8 H 2.514930 1.784627 0.000000 174 9 H 3.522933 2.335384 2.335384 0.000000 175 Stoichiometry C2H6O 176 Framework group CS[SG(C2H2O),X(H4)] 177 Deg. of freedom 13 178 Full point group CS 179 Largest Abelian subgroup CS NOp 2 180 Largest concise Abelian subgroup CS NOp 2 181 Standard orientation: 182 --------------------------------------------------------------------- 183 Center Atomic Atomic Coordinates (Angstroms) 184 Number Number Type X Y Z 185 --------------------------------------------------------------------- 186 1 6 0 1.170143 -0.412176 0.000000 187 2 6 0 0.000000 0.555098 0.000000 188 3 8 0 -1.198286 -0.212620 0.000000 189 4 1 0 2.128905 0.131279 0.000000 190 5 1 0 1.134304 -1.058872 0.891349 191 6 1 0 1.134304 -1.058872 -0.891349 192 7 1 0 0.056140 1.213227 0.892313 193 8 1 0 0.056140 1.213227 -0.892313 194 9 1 0 -1.944368 0.403434 0.000000 195 --------------------------------------------------------------------- 196 Rotational constants (GHZ): 34.7900889 9.3633902 8.1397523 197 Leave Link 202 at Mon Dec 7 21:54:07 2009, MaxMem= 6291456 cpu: 0.1 198 (Enter /usr/local/gaussian/g03/l301.exe) 199 Standard basis: CC-pVDZ (5D, 7F) 200 AO basis set in the form of general basis input: 201 1 0 202 S 7 1.00 0.000000000000 203 0.6665000000D+04 0.6935163173D-03 204 0.1000000000D+04 0.5341502433D-02 205 0.2280000000D+03 0.2713667141D-01 206 0.6471000000D+02 0.1019923853D+00 207 0.2106000000D+02 0.2755086365D+00 208 0.7495000000D+01 0.4510864331D+00 209 0.2797000000D+01 0.2875657448D+00 210 S 7 1.00 0.000000000000 211 0.6665000000D+04 0.6283132185D-06 212 0.1000000000D+04 -0.5484799995D-04 213 0.6471000000D+02 -0.3631370641D-02 214 0.2106000000D+02 -0.1179836986D-01 215 0.7495000000D+01 -0.1109098848D+00 216 0.2797000000D+01 -0.1347422469D+00 217 0.5215000000D+00 0.1101758493D+01 218 S 1 1.00 0.000000000000 219 0.1596000000D+00 0.1000000000D+01 220 P 3 1.00 0.000000000000 221 0.9439000000D+01 0.5697925159D-01 222 0.2002000000D+01 0.3132072115D+00 223 0.5456000000D+00 0.7603767417D+00 224 P 1 1.00 0.000000000000 225 0.1517000000D+00 0.1000000000D+01 226 D 1 1.00 0.000000000000 227 0.5500000000D+00 0.1000000000D+01 228 **** 229 2 0 230 S 7 1.00 0.000000000000 231 0.6665000000D+04 0.6935163173D-03 232 0.1000000000D+04 0.5341502433D-02 233 0.2280000000D+03 0.2713667141D-01 234 0.6471000000D+02 0.1019923853D+00 235 0.2106000000D+02 0.2755086365D+00 236 0.7495000000D+01 0.4510864331D+00 237 0.2797000000D+01 0.2875657448D+00 238 S 7 1.00 0.000000000000 239 0.6665000000D+04 0.6283132185D-06 240 0.1000000000D+04 -0.5484799995D-04 241 0.6471000000D+02 -0.3631370641D-02 242 0.2106000000D+02 -0.1179836986D-01 243 0.7495000000D+01 -0.1109098848D+00 244 0.2797000000D+01 -0.1347422469D+00 245 0.5215000000D+00 0.1101758493D+01 246 S 1 1.00 0.000000000000 247 0.1596000000D+00 0.1000000000D+01 248 P 3 1.00 0.000000000000 249 0.9439000000D+01 0.5697925159D-01 250 0.2002000000D+01 0.3132072115D+00 251 0.5456000000D+00 0.7603767417D+00 252 P 1 1.00 0.000000000000 253 0.1517000000D+00 0.1000000000D+01 254 D 1 1.00 0.000000000000 255 0.5500000000D+00 0.1000000000D+01 256 **** 257 3 0 258 S 7 1.00 0.000000000000 259 0.1172000000D+05 0.7118644339D-03 260 0.1759000000D+04 0.5485201992D-02 261 0.4008000000D+03 0.2790992963D-01 262 0.1137000000D+03 0.1051332075D+00 263 0.3703000000D+02 0.2840024898D+00 264 0.1327000000D+02 0.4516739459D+00 265 0.5025000000D+01 0.2732081255D+00 266 S 7 1.00 0.000000000000 267 0.1172000000D+05 -0.3061230940D-06 268 0.1759000000D+04 -0.6176233985D-04 269 0.1137000000D+03 -0.4157270688D-02 270 0.3703000000D+02 -0.1410008840D-01 271 0.1327000000D+02 -0.1261384807D+00 272 0.5025000000D+01 -0.1096145977D+00 273 0.1013000000D+01 0.1098688332D+01 274 S 1 1.00 0.000000000000 275 0.3023000000D+00 0.1000000000D+01 276 P 3 1.00 0.000000000000 277 0.1770000000D+02 0.6267916628D-01 278 0.3854000000D+01 0.3335365659D+00 279 0.1046000000D+01 0.7412396416D+00 280 P 1 1.00 0.000000000000 281 0.2753000000D+00 0.1000000000D+01 282 D 1 1.00 0.000000000000 283 0.1185000000D+01 0.1000000000D+01 284 **** 285 4 0 286 S 3 1.00 0.000000000000 287 0.1301000000D+02 0.3349872639D-01 288 0.1962000000D+01 0.2348008012D+00 289 0.4446000000D+00 0.8136829579D+00 290 S 1 1.00 0.000000000000 291 0.1220000000D+00 0.1000000000D+01 292 P 1 1.00 0.000000000000 293 0.7270000000D+00 0.1000000000D+01 294 **** 295 5 0 296 S 3 1.00 0.000000000000 297 0.1301000000D+02 0.3349872639D-01 298 0.1962000000D+01 0.2348008012D+00 299 0.4446000000D+00 0.8136829579D+00 300 S 1 1.00 0.000000000000 301 0.1220000000D+00 0.1000000000D+01 302 P 1 1.00 0.000000000000 303 0.7270000000D+00 0.1000000000D+01 304 **** 305 6 0 306 S 3 1.00 0.000000000000 307 0.1301000000D+02 0.3349872639D-01 308 0.1962000000D+01 0.2348008012D+00 309 0.4446000000D+00 0.8136829579D+00 310 S 1 1.00 0.000000000000 311 0.1220000000D+00 0.1000000000D+01 312 P 1 1.00 0.000000000000 313 0.7270000000D+00 0.1000000000D+01 314 **** 315 7 0 316 S 3 1.00 0.000000000000 317 0.1301000000D+02 0.3349872639D-01 318 0.1962000000D+01 0.2348008012D+00 319 0.4446000000D+00 0.8136829579D+00 320 S 1 1.00 0.000000000000 321 0.1220000000D+00 0.1000000000D+01 322 P 1 1.00 0.000000000000 323 0.7270000000D+00 0.1000000000D+01 324 **** 325 8 0 326 S 3 1.00 0.000000000000 327 0.1301000000D+02 0.3349872639D-01 328 0.1962000000D+01 0.2348008012D+00 329 0.4446000000D+00 0.8136829579D+00 330 S 1 1.00 0.000000000000 331 0.1220000000D+00 0.1000000000D+01 332 P 1 1.00 0.000000000000 333 0.7270000000D+00 0.1000000000D+01 334 **** 335 9 0 336 S 3 1.00 0.000000000000 337 0.1301000000D+02 0.3349872639D-01 338 0.1962000000D+01 0.2348008012D+00 339 0.4446000000D+00 0.8136829579D+00 340 S 1 1.00 0.000000000000 341 0.1220000000D+00 0.1000000000D+01 342 P 1 1.00 0.000000000000 343 0.7270000000D+00 0.1000000000D+01 344 **** 345 346 AO basis set: 347 Atom C1 Shell 1 S 7 bf 1 - 1 2.211250578730 -0.778900007368 0.000000000000 348 0.6665000000D+04 0.6935163173D-03 349 0.1000000000D+04 0.5341502433D-02 350 0.2280000000D+03 0.2713667141D-01 351 0.6471000000D+02 0.1019923853D+00 352 0.2106000000D+02 0.2755086365D+00 353 0.7495000000D+01 0.4510864331D+00 354 0.2797000000D+01 0.2875657448D+00 355 Atom C1 Shell 2 S 7 bf 2 - 2 2.211250578730 -0.778900007368 0.000000000000 356 0.6665000000D+04 0.6283132185D-06 357 0.1000000000D+04 -0.5484799995D-04 358 0.6471000000D+02 -0.3631370641D-02 359 0.2106000000D+02 -0.1179836986D-01 360 0.7495000000D+01 -0.1109098848D+00 361 0.2797000000D+01 -0.1347422469D+00 362 0.5215000000D+00 0.1101758493D+01 363 Atom C1 Shell 3 S 1 bf 3 - 3 2.211250578730 -0.778900007368 0.000000000000 364 0.1596000000D+00 0.1000000000D+01 365 Atom C1 Shell 4 P 3 bf 4 - 6 2.211250578730 -0.778900007368 0.000000000000 366 0.9439000000D+01 0.5697925159D-01 367 0.2002000000D+01 0.3132072115D+00 368 0.5456000000D+00 0.7603767417D+00 369 Atom C1 Shell 5 P 1 bf 7 - 9 2.211250578730 -0.778900007368 0.000000000000 370 0.1517000000D+00 0.1000000000D+01 371 Atom C1 Shell 6 D 1 bf 10 - 14 2.211250578730 -0.778900007368 0.000000000000 372 0.5500000000D+00 0.1000000000D+01 373 Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 1.048983675876 0.000000000000 374 0.6665000000D+04 0.6935163173D-03 375 0.1000000000D+04 0.5341502433D-02 376 0.2280000000D+03 0.2713667141D-01 377 0.6471000000D+02 0.1019923853D+00 378 0.2106000000D+02 0.2755086365D+00 379 0.7495000000D+01 0.4510864331D+00 380 0.2797000000D+01 0.2875657448D+00 381 Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 1.048983675876 0.000000000000 382 0.6665000000D+04 0.6283132185D-06 383 0.1000000000D+04 -0.5484799995D-04 384 0.6471000000D+02 -0.3631370641D-02 385 0.2106000000D+02 -0.1179836986D-01 386 0.7495000000D+01 -0.1109098848D+00 387 0.2797000000D+01 -0.1347422469D+00 388 0.5215000000D+00 0.1101758493D+01 389 Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 1.048983675876 0.000000000000 390 0.1596000000D+00 0.1000000000D+01 391 Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 1.048983675876 0.000000000000 392 0.9439000000D+01 0.5697925159D-01 393 0.2002000000D+01 0.3132072115D+00 394 0.5456000000D+00 0.7603767417D+00 395 Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.048983675876 0.000000000000 396 0.1517000000D+00 0.1000000000D+01 397 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 1.048983675876 0.000000000000 398 0.5500000000D+00 0.1000000000D+01 399 Atom O3 Shell 13 S 7 bf 29 - 29 -2.264431669838 -0.401792717942 0.000000000000 400 0.1172000000D+05 0.7118644339D-03 401 0.1759000000D+04 0.5485201992D-02 402 0.4008000000D+03 0.2790992963D-01 403 0.1137000000D+03 0.1051332075D+00 404 0.3703000000D+02 0.2840024898D+00 405 0.1327000000D+02 0.4516739459D+00 406 0.5025000000D+01 0.2732081255D+00 407 Atom O3 Shell 14 S 7 bf 30 - 30 -2.264431669838 -0.401792717942 0.000000000000 408 0.1172000000D+05 -0.3061230940D-06 409 0.1759000000D+04 -0.6176233985D-04 410 0.1137000000D+03 -0.4157270688D-02 411 0.3703000000D+02 -0.1410008840D-01 412 0.1327000000D+02 -0.1261384807D+00 413 0.5025000000D+01 -0.1096145977D+00 414 0.1013000000D+01 0.1098688332D+01 415 Atom O3 Shell 15 S 1 bf 31 - 31 -2.264431669838 -0.401792717942 0.000000000000 416 0.3023000000D+00 0.1000000000D+01 417 Atom O3 Shell 16 P 3 bf 32 - 34 -2.264431669838 -0.401792717942 0.000000000000 418 0.1770000000D+02 0.6267916628D-01 419 0.3854000000D+01 0.3335365659D+00 420 0.1046000000D+01 0.7412396416D+00 421 Atom O3 Shell 17 P 1 bf 35 - 37 -2.264431669838 -0.401792717942 0.000000000000 422 0.2753000000D+00 0.1000000000D+01 423 Atom O3 Shell 18 D 1 bf 38 - 42 -2.264431669838 -0.401792717942 0.000000000000 424 0.1185000000D+01 0.1000000000D+01 425 Atom H4 Shell 19 S 3 bf 43 - 43 4.023047270557 0.248081319222 0.000000000000 426 0.1301000000D+02 0.3349872639D-01 427 0.1962000000D+01 0.2348008012D+00 428 0.4446000000D+00 0.8136829579D+00 429 Atom H4 Shell 20 S 1 bf 44 - 44 4.023047270557 0.248081319222 0.000000000000 430 0.1220000000D+00 0.1000000000D+01 431 Atom H4 Shell 21 P 1 bf 45 - 47 4.023047270557 0.248081319222 0.000000000000 432 0.7270000000D+00 0.1000000000D+01 433 Atom H5 Shell 22 S 3 bf 48 - 48 2.143523193272 -2.000978103006 1.684405309103 434 0.1301000000D+02 0.3349872639D-01 435 0.1962000000D+01 0.2348008012D+00 436 0.4446000000D+00 0.8136829579D+00 437 Atom H5 Shell 23 S 1 bf 49 - 49 2.143523193272 -2.000978103006 1.684405309103 438 0.1220000000D+00 0.1000000000D+01 439 Atom H5 Shell 24 P 1 bf 50 - 52 2.143523193272 -2.000978103006 1.684405309103 440 0.7270000000D+00 0.1000000000D+01 441 Atom H6 Shell 25 S 3 bf 53 - 53 2.143523193272 -2.000978103006 -1.684405309103 442 0.1301000000D+02 0.3349872639D-01 443 0.1962000000D+01 0.2348008012D+00 444 0.4446000000D+00 0.8136829579D+00 445 Atom H6 Shell 26 S 1 bf 54 - 54 2.143523193272 -2.000978103006 -1.684405309103 446 0.1220000000D+00 0.1000000000D+01 447 Atom H6 Shell 27 P 1 bf 55 - 57 2.143523193272 -2.000978103006 -1.684405309103 448 0.7270000000D+00 0.1000000000D+01 449 Atom H7 Shell 28 S 3 bf 58 - 58 0.106089334959 2.292667174230 1.686227817919 450 0.1301000000D+02 0.3349872639D-01 451 0.1962000000D+01 0.2348008012D+00 452 0.4446000000D+00 0.8136829579D+00 453 Atom H7 Shell 29 S 1 bf 59 - 59 0.106089334959 2.292667174230 1.686227817919 454 0.1220000000D+00 0.1000000000D+01 455 Atom H7 Shell 30 P 1 bf 60 - 62 0.106089334959 2.292667174230 1.686227817919 456 0.7270000000D+00 0.1000000000D+01 457 Atom H8 Shell 31 S 3 bf 63 - 63 0.106089334959 2.292667174230 -1.686227817919 458 0.1301000000D+02 0.3349872639D-01 459 0.1962000000D+01 0.2348008012D+00 460 0.4446000000D+00 0.8136829579D+00 461 Atom H8 Shell 32 S 1 bf 64 - 64 0.106089334959 2.292667174230 -1.686227817919 462 0.1220000000D+00 0.1000000000D+01 463 Atom H8 Shell 33 P 1 bf 65 - 67 0.106089334959 2.292667174230 -1.686227817919 464 0.7270000000D+00 0.1000000000D+01 465 Atom H9 Shell 34 S 3 bf 68 - 68 -3.674322440693 0.762380270812 0.000000000000 466 0.1301000000D+02 0.3349872639D-01 467 0.1962000000D+01 0.2348008012D+00 468 0.4446000000D+00 0.8136829579D+00 469 Atom H9 Shell 35 S 1 bf 69 - 69 -3.674322440693 0.762380270812 0.000000000000 470 0.1220000000D+00 0.1000000000D+01 471 Atom H9 Shell 36 P 1 bf 70 - 72 -3.674322440693 0.762380270812 0.000000000000 472 0.7270000000D+00 0.1000000000D+01 473 There are 48 symmetry adapted basis functions of A' symmetry. 474 There are 24 symmetry adapted basis functions of A" symmetry. 475 Integral buffers will be 131072 words long. 476 Raffenetti 1 integral format. 477 Two-electron integral symmetry is turned on. 478 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 479 13 alpha electrons 13 beta electrons 480 nuclear repulsion energy 81.5361279352 Hartrees. 481 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 482 ScaDFX= 1.000000 1.000000 1.000000 1.000000 483 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 484 NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.24D+00 NAtFMM= 80 NAOKFM=F Big=F 485 Leave Link 301 at Mon Dec 7 21:54:07 2009, MaxMem= 6291456 cpu: 0.0 486 (Enter /usr/local/gaussian/g03/l302.exe) 487 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 488 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. 489 One-electron integrals computed using PRISM. 490 One-electron integral symmetry used in STVInt 491 NBasis= 72 RedAO= T NBF= 48 24 492 NBsUse= 72 1.00D-06 NBFU= 48 24 493 Leave Link 302 at Mon Dec 7 21:54:07 2009, MaxMem= 6291456 cpu: 0.1 494 (Enter /usr/local/gaussian/g03/l308.exe) 495 Leave Link 308 at Mon Dec 7 21:54:07 2009, MaxMem= 6291456 cpu: 0.0 496 (Enter /usr/local/gaussian/g03/l303.exe) 497 DipDrv: MaxL=1. 498 Leave Link 303 at Mon Dec 7 21:54:07 2009, MaxMem= 6291456 cpu: 0.0 499 (Enter /usr/local/gaussian/g03/l401.exe) 500 Harris functional with IExCor= 205 diagonalized for initial guess. 501 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 502 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 503 ScaDFX= 1.000000 1.000000 1.000000 1.000000 504 Harris En= -154.375223068769 505 Initial guess orbital symmetries: 506 Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') 507 (A") (A') (A") 508 Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') 509 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') 510 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") 511 (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 512 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') 513 (A') (A") (A') (A") (A") (A") (A') (A') (A') 514 The electronic state of the initial guess is 1-A'. 515 Leave Link 401 at Mon Dec 7 21:54:07 2009, MaxMem= 6291456 cpu: 0.1 516 (Enter /usr/local/gaussian/g03/l502.exe) 517 Closed shell SCF: 518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. 519 Requested convergence on MAX density matrix=1.00D-06. 520 Requested convergence on energy=1.00D-06. 521 No special actions if energy rises. 522 Using DIIS extrapolation, IDIIS= 1040. 523 Integral symmetry usage will be decided dynamically. 524 Keep R1 integrals in memory in canonical form, NReq= 5139956. 525 IEnd= 37817 IEndB= 37817 NGot= 6291456 MDV= 2213291 526 LenX= 2213291 527 Symmetry not used in FoFDir. 528 MinBra= 0 MaxBra= 2 Meth= 1. 529 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 530 531 Cycle 1 Pass 1 IDiag 1: 532 E= -153.891569269681 533 DIIS: error= 5.21D-02 at cycle 1 NSaved= 1. 534 NSaved= 1 IEnMin= 1 EnMin= -153.891569269681 IErMin= 1 ErrMin= 5.21D-02 535 ErrMax= 5.21D-02 EMaxC= 1.00D-01 BMatC= 2.29D-01 BMatP= 2.29D-01 536 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 537 Coeff-Com: 0.100D+01 538 Coeff-En: 0.100D+01 539 Coeff: 0.100D+01 540 Gap= 0.581 Goal= None Shift= 0.000 541 GapD= 0.581 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. 542 RMSDP=6.76D-03 MaxDP=1.24D-01 OVMax= 1.32D-01 543 544 Cycle 2 Pass 1 IDiag 1: 545 E= -154.050626655449 Delta-E= -0.159057385768 Rises=F Damp=F 546 DIIS: error= 2.15D-02 at cycle 2 NSaved= 2. 547 NSaved= 2 IEnMin= 2 EnMin= -154.050626655449 IErMin= 2 ErrMin= 2.15D-02 548 ErrMax= 2.15D-02 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 2.29D-01 549 IDIUse=3 WtCom= 7.85D-01 WtEn= 2.15D-01 550 Coeff-Com: 0.286D+00 0.714D+00 551 Coeff-En: 0.000D+00 0.100D+01 552 Coeff: 0.225D+00 0.775D+00 553 Gap= 0.639 Goal= None Shift= 0.000 554 RMSDP=2.57D-03 MaxDP=4.15D-02 DE=-1.59D-01 OVMax= 4.79D-02 555 556 Cycle 3 Pass 1 IDiag 1: 557 E= -154.089854420890 Delta-E= -0.039227765441 Rises=F Damp=F 558 DIIS: error= 3.03D-03 at cycle 3 NSaved= 3. 559 NSaved= 3 IEnMin= 3 EnMin= -154.089854420890 IErMin= 3 ErrMin= 3.03D-03 560 ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 4.71D-02 561 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 562 Coeff-Com: -0.204D-01 0.117D+00 0.903D+00 563 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 564 Coeff: -0.198D-01 0.114D+00 0.906D+00 565 Gap= 0.614 Goal= None Shift= 0.000 566 RMSDP=4.02D-04 MaxDP=8.99D-03 DE=-3.92D-02 OVMax= 9.65D-03 567 568 Cycle 4 Pass 1 IDiag 1: 569 E= -154.091328177916 Delta-E= -0.001473757026 Rises=F Damp=F 570 DIIS: error= 7.27D-04 at cycle 4 NSaved= 4. 571 NSaved= 4 IEnMin= 4 EnMin= -154.091328177916 IErMin= 4 ErrMin= 7.27D-04 572 ErrMax= 7.27D-04 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.75D-03 573 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 574 Coeff-Com: -0.116D-01 0.409D-02 0.203D+00 0.805D+00 575 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 576 Coeff: -0.116D-01 0.406D-02 0.201D+00 0.806D+00 577 Gap= 0.616 Goal= None Shift= 0.000 578 RMSDP=1.11D-04 MaxDP=2.10D-03 DE=-1.47D-03 OVMax= 2.32D-03 579 580 Cycle 5 Pass 1 IDiag 1: 581 E= -154.091402859501 Delta-E= -0.000074681585 Rises=F Damp=F 582 DIIS: error= 2.65D-04 at cycle 5 NSaved= 5. 583 NSaved= 5 IEnMin= 5 EnMin= -154.091402859501 IErMin= 5 ErrMin= 2.65D-04 584 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 7.56D-05 585 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 586 Coeff-Com: 0.146D-02-0.127D-01-0.858D-01 0.482D-01 0.105D+01 587 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 588 Coeff: 0.145D-02-0.127D-01-0.856D-01 0.480D-01 0.105D+01 589 Gap= 0.615 Goal= None Shift= 0.000 590 RMSDP=4.19D-05 MaxDP=4.31D-04 DE=-7.47D-05 OVMax= 1.07D-03 591 592 Cycle 6 Pass 1 IDiag 1: 593 E= -154.091411190056 Delta-E= -0.000008330554 Rises=F Damp=F 594 DIIS: error= 3.44D-05 at cycle 6 NSaved= 6. 595 NSaved= 6 IEnMin= 6 EnMin= -154.091411190056 IErMin= 6 ErrMin= 3.44D-05 596 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 5.59D-06 597 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 598 Coeff-Com: 0.561D-03-0.989D-03-0.117D-01-0.324D-01 0.226D-01 0.102D+01 599 Coeff: 0.561D-03-0.989D-03-0.117D-01-0.324D-01 0.226D-01 0.102D+01 600 Gap= 0.615 Goal= None Shift= 0.000 601 RMSDP=9.22D-06 MaxDP=1.13D-04 DE=-8.33D-06 OVMax= 1.87D-04 602 603 Cycle 7 Pass 1 IDiag 1: 604 E= -154.091411458296 Delta-E= -0.000000268241 Rises=F Damp=F 605 DIIS: error= 9.16D-06 at cycle 7 NSaved= 7. 606 NSaved= 7 IEnMin= 7 EnMin= -154.091411458296 IErMin= 7 ErrMin= 9.16D-06 607 ErrMax= 9.16D-06 EMaxC= 1.00D-01 BMatC= 8.99D-09 BMatP= 1.38D-07 608 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 609 Coeff-Com: -0.377D-04 0.427D-03 0.320D-02-0.486D-02-0.440D-01 0.580D-01 610 Coeff-Com: 0.987D+00 611 Coeff: -0.377D-04 0.427D-03 0.320D-02-0.486D-02-0.440D-01 0.580D-01 612 Coeff: 0.987D+00 613 Gap= 0.616 Goal= None Shift= 0.000 614 RMSDP=2.11D-06 MaxDP=2.63D-05 DE=-2.68D-07 OVMax= 5.18D-05 615 616 Cycle 8 Pass 1 IDiag 1: 617 E= -154.091411473649 Delta-E= -0.000000015353 Rises=F Damp=F 618 DIIS: error= 2.84D-06 at cycle 8 NSaved= 8. 619 NSaved= 8 IEnMin= 8 EnMin= -154.091411473649 IErMin= 8 ErrMin= 2.84D-06 620 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 7.78D-10 BMatP= 8.99D-09 621 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 622 Coeff-Com: -0.488D-04 0.112D-03 0.127D-02 0.240D-02-0.351D-02-0.871D-01 623 Coeff-Com: 0.246D-01 0.106D+01 624 Coeff: -0.488D-04 0.112D-03 0.127D-02 0.240D-02-0.351D-02-0.871D-01 625 Coeff: 0.246D-01 0.106D+01 626 Gap= 0.616 Goal= None Shift= 0.000 627 RMSDP=6.72D-07 MaxDP=1.12D-05 DE=-1.54D-08 OVMax= 1.60D-05 628 629 Cycle 9 Pass 1 IDiag 1: 630 E= -154.091411475205 Delta-E= -0.000000001556 Rises=F Damp=F 631 DIIS: error= 6.66D-07 at cycle 9 NSaved= 9. 632 NSaved= 9 IEnMin= 9 EnMin= -154.091411475205 IErMin= 9 ErrMin= 6.66D-07 633 ErrMax= 6.66D-07 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 7.78D-10 634 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 635 Coeff-Com: 0.740D-05-0.348D-04-0.328D-03-0.190D-03 0.243D-02 0.142D-01 636 Coeff-Com: -0.602D-01-0.182D+00 0.123D+01 637 Coeff: 0.740D-05-0.348D-04-0.328D-03-0.190D-03 0.243D-02 0.142D-01 638 Coeff: -0.602D-01-0.182D+00 0.123D+01 639 Gap= 0.616 Goal= None Shift= 0.000 640 RMSDP=1.87D-07 MaxDP=3.16D-06 DE=-1.56D-09 OVMax= 5.08D-06 641 642 Cycle 10 Pass 1 IDiag 1: 643 E= -154.091411475312 Delta-E= -0.000000000106 Rises=F Damp=F 644 DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. 645 NSaved=10 IEnMin=10 EnMin= -154.091411475312 IErMin=10 ErrMin= 1.36D-07 646 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 4.04D-11 647 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 648 Coeff-Com: 0.103D-05 0.413D-06-0.104D-04-0.113D-03-0.233D-03 0.292D-02 649 Coeff-Com: 0.652D-02-0.305D-01-0.182D+00 0.120D+01 650 Coeff: 0.103D-05 0.413D-06-0.104D-04-0.113D-03-0.233D-03 0.292D-02 651 Coeff: 0.652D-02-0.305D-01-0.182D+00 0.120D+01 652 Gap= 0.616 Goal= None Shift= 0.000 653 RMSDP=4.55D-08 MaxDP=6.74D-07 DE=-1.06D-10 OVMax= 1.14D-06 654 655 Cycle 11 Pass 1 IDiag 1: 656 E= -154.091411475317 Delta-E= -0.000000000005 Rises=F Damp=F 657 DIIS: error= 3.26D-08 at cycle 11 NSaved= 11. 658 NSaved=11 IEnMin=11 EnMin= -154.091411475317 IErMin=11 ErrMin= 3.26D-08 659 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 7.17D-14 BMatP= 1.81D-12 660 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 661 Coeff-Com: -0.644D-06 0.146D-05 0.172D-04 0.441D-04-0.287D-04-0.158D-02 662 Coeff-Com: 0.319D-03 0.178D-01 0.547D-02-0.364D+00 0.134D+01 663 Coeff: -0.644D-06 0.146D-05 0.172D-04 0.441D-04-0.287D-04-0.158D-02 664 Coeff: 0.319D-03 0.178D-01 0.547D-02-0.364D+00 0.134D+01 665 Gap= 0.616 Goal= None Shift= 0.000 666 RMSDP=8.48D-09 MaxDP=1.17D-07 DE=-5.06D-12 OVMax= 2.09D-07 667 668 SCF Done: E(RHF) = -154.091411475 A.U. after 11 cycles 669 Convg = 0.8477D-08 -V/T = 2.0015 670 S**2 = 0.0000 671 KE= 1.538530841786D+02 PE=-5.249278586025D+02 EE= 1.354472350133D+02 672 Leave Link 502 at Mon Dec 7 21:54:08 2009, MaxMem= 6291456 cpu: 1.2 673 (Enter /usr/local/gaussian/g03/l801.exe) 674 Range of M.O.s used for correlation: 1 72 675 NBasis= 72 NAE= 13 NBE= 13 NFC= 0 NFV= 0 676 NROrb= 72 NOA= 13 NOB= 13 NVA= 59 NVB= 59 677 Leave Link 801 at Mon Dec 7 21:54:08 2009, MaxMem= 6291456 cpu: 0.0 678 (Enter /usr/local/gaussian/g03/l1002.exe) 679 Minotr: Closed-shell wavefunction. 680 DoAtom=TTTTTTTTT 681 Direct CPHF calculation. 682 Solving linear equations simultaneously. 683 Differentiating once with respect to magnetic field using GIAOs. 684 Differentiating once with respect to nuclear magnetic moments. 685 Differentiating once with respect to Fermi-contact and electric field gradient. 686 Electric field/nuclear overlap derivatives assumed to be zero. 687 Using symmetry in CPHF. 688 Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. 689 Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. 690 NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. 691 MDV= 6291373 using IRadAn= 2. 692 Symmetry not used in FoFDir. 693 MinBra= 0 MaxBra= 2 Meth= 1. 694 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 695 There are 24 degrees of freedom in the 1st order CPHF. 696 24 vectors were produced by pass 0. 697 AX will form 24 AO Fock derivatives at one time. 698 24 vectors were produced by pass 1. 699 24 vectors were produced by pass 2. 700 24 vectors were produced by pass 3. 701 24 vectors were produced by pass 4. 702 24 vectors were produced by pass 5. 703 18 vectors were produced by pass 6. 704 4 vectors were produced by pass 7. 705 Inv2: IOpt= 1 Iter= 1 AM= 2.21D-15 Conv= 1.00D-12. 706 Inverted reduced A of dimension 166 with in-core refinement. 707 Calculating GIAO nuclear magnetic shielding tensors. 708 SCF GIAO Magnetic shielding tensor (ppm): 709 1 C Isotropic = 182.9692 Anisotropy = 23.5352 710 XX= 195.0752 YX= -3.8227 ZX= 0.0000 711 XY= -9.8663 YY= 185.5884 ZY= 0.0000 712 XZ= 0.0000 YZ= 0.0000 ZZ= 168.2441 713 Eigenvalues: 168.2441 182.0043 198.6593 714 2 C Isotropic = 147.4609 Anisotropy = 52.6218 715 XX= 171.3257 YX= 22.3452 ZX= 0.0000 716 XY= 19.0270 YY= 144.3912 ZY= 0.0000 717 XZ= 0.0000 YZ= 0.0000 ZZ= 126.6658 718 Eigenvalues: 126.6658 133.1748 182.5421 719 3 O Isotropic = 323.8921 Anisotropy = 103.5347 720 XX= 363.2032 YX= -36.8346 ZX= 0.0000 721 XY= -60.6779 YY= 312.9083 ZY= 0.0000 722 XZ= 0.0000 YZ= 0.0000 ZZ= 295.5649 723 Eigenvalues: 283.1963 295.5649 392.9153 724 4 H Isotropic = 30.9050 Anisotropy = 9.5784 725 XX= 36.5585 YX= 2.5706 ZX= 0.0000 726 XY= 2.4019 YY= 28.8467 ZY= 0.0000 727 XZ= 0.0000 YZ= 0.0000 ZZ= 27.3098 728 Eigenvalues: 27.3098 28.1146 37.2906 729 5 H Isotropic = 30.3516 Anisotropy = 8.3659 730 XX= 28.4782 YX= -1.9075 ZX= 1.1231 731 XY= -1.2210 YY= 30.4906 ZY= -4.5288 732 XZ= 0.8674 YZ= -3.7612 ZZ= 32.0860 733 Eigenvalues: 26.8161 28.3098 35.9289 734 6 H Isotropic = 30.3516 Anisotropy = 8.3659 735 XX= 28.4782 YX= -1.9075 ZX= -1.1231 736 XY= -1.2210 YY= 30.4906 ZY= 4.5288 737 XZ= -0.8674 YZ= 3.7612 ZZ= 32.0860 738 Eigenvalues: 26.8161 28.3098 35.9289 739 7 H Isotropic = 28.4303 Anisotropy = 7.3449 740 XX= 28.3241 YX= 1.5393 ZX= 1.5141 741 XY= 0.7662 YY= 29.7097 ZY= 4.6228 742 XZ= -0.3699 YZ= 4.0856 ZZ= 27.2571 743 Eigenvalues: 23.9461 28.0179 33.3269 744 8 H Isotropic = 28.4303 Anisotropy = 7.3449 745 XX= 28.3241 YX= 1.5393 ZX= -1.5141 746 XY= 0.7662 YY= 29.7097 ZY= -4.6228 747 XZ= 0.3699 YZ= -4.0856 ZZ= 27.2571 748 Eigenvalues: 23.9461 28.0179 33.3269 749 9 H Isotropic = 31.6950 Anisotropy = 20.4169 750 XX= 41.2230 YX= -8.3642 ZX= 0.0000 751 XY= -6.5229 YY= 31.7370 ZY= 0.0000 752 XZ= 0.0000 YZ= 0.0000 ZZ= 22.1250 753 Eigenvalues: 22.1250 27.6538 45.3062 754 There are 49 degrees of freedom in the 1st order CPHF. 755 42 vectors were produced by pass 0. 756 42 vectors were produced by pass 1. 757 42 vectors were produced by pass 2. 758 42 vectors were produced by pass 3. 759 42 vectors were produced by pass 4. 760 42 vectors were produced by pass 5. 761 26 vectors were produced by pass 6. 762 17 vectors were produced by pass 7. 763 Inv2: IOpt= 1 Iter= 1 AM= 3.81D-15 Conv= 1.00D-12. 764 Inverted reduced A of dimension 295 with in-core refinement. 765 Max diff in FC couplings: IJMax= 3 2 Diff= 1.81D-05 IJMaxR= 9 8 DiffR= 8.85D-06 766 Max diff in SD couplings: IJMax= 3 2 Diff= 4.93D-08 IJMaxR= 8 5 DiffR= 3.46D-06 767 There are a total of 69934 grid points. 768 ElSum from density= 52.0000719705 769 Fermi Contact (FC) contribution to K (Hz): 770 1 2 3 4 5 771 1 0.000000D+00 772 2 0.363396D+02 0.000000D+00 773 3 0.579743D+01 0.324251D+01 0.000000D+00 774 4 0.191265D+02 -0.648560D+00 0.256613D+01 0.000000D+00 775 5 0.197284D+02 -0.134228D+01 0.241773D+00 -0.734135D+00 0.000000D+00 776 6 0.197284D+02 -0.134228D+01 0.241773D+00 -0.734135D+00 -0.730918D+00 777 7 -0.994320D+00 0.212766D+02 0.713071D+00 0.707565D-01 0.159853D+00 778 8 -0.994320D+00 0.212766D+02 0.713071D+00 0.707564D-01 0.438887D+00 779 9 0.107158D+01 -0.811310D+00 0.196819D+02 0.808193D-01 -0.211540D-01 780 6 7 8 9 781 6 0.000000D+00 782 7 0.438887D+00 0.000000D+00 783 8 0.159853D+00 -0.518662D+00 0.000000D+00 784 9 -0.211540D-01 0.228721D-01 0.228722D-01 0.000000D+00 785 Fermi Contact (FC) contribution to J (Hz): 786 1 2 3 4 5 787 1 0.000000D+00 788 2 0.717172D+02 0.000000D+00 789 3 -0.616952D+01 -0.345062D+01 0.000000D+00 790 4 0.150084D+03 -0.508919D+01 -0.108580D+02 0.000000D+00 791 5 0.154807D+03 -0.105328D+02 -0.102301D+01 -0.229050D+02 0.000000D+00 792 6 0.154807D+03 -0.105328D+02 -0.102301D+01 -0.229050D+02 -0.228046D+02 793 7 -0.780234D+01 0.166956D+03 -0.301720D+01 0.220760D+01 0.498740D+01 794 8 -0.780233D+01 0.166956D+03 -0.301720D+01 0.220760D+01 0.136933D+02 795 9 0.840859D+01 -0.636627D+01 -0.832794D+02 0.252156D+01 -0.660004D+00 796 6 7 8 9 797 6 0.000000D+00 798 7 0.136933D+02 0.000000D+00 799 8 0.498740D+01 -0.161822D+02 0.000000D+00 800 9 -0.660003D+00 0.713610D+00 0.713613D+00 0.000000D+00 801 Spin-dipolar (SD) contribution to K (Hz): 802 1 2 3 4 5 803 1 0.000000D+00 804 2 0.586115D+00 0.000000D+00 805 3 -0.283410D-01 0.159661D+01 0.000000D+00 806 4 -0.299791D-01 0.114100D-01 -0.898255D-02 0.000000D+00 807 5 -0.257896D-01 0.109486D-01 -0.111841D-01 0.138972D-01 0.000000D+00 808 6 -0.257896D-01 0.109486D-01 -0.111841D-01 0.138972D-01 0.149175D-01 809 7 0.840798D-02 -0.443020D-01 -0.598524D-01 0.331833D-02 0.321702D-02 810 8 0.840798D-02 -0.443020D-01 -0.598524D-01 0.331833D-02 0.108047D-02 811 9 0.258911D-02 0.207495D-02 -0.184823D+00 0.112671D-02 -0.466686D-03 812 6 7 8 9 813 6 0.000000D+00 814 7 0.108047D-02 0.000000D+00 815 8 0.321702D-02 0.180723D-01 0.000000D+00 816 9 -0.466686D-03 0.313976D-02 0.313976D-02 0.000000D+00 817 Spin-dipolar (SD) contribution to J (Hz): 818 1 2 3 4 5 819 1 0.000000D+00 820 2 0.115671D+01 0.000000D+00 821 3 0.301600D-01 -0.169909D+01 0.000000D+00 822 4 -0.235243D+00 0.895330D-01 0.380076D-01 0.000000D+00 823 5 -0.202368D+00 0.859123D-01 0.473231D-01 0.433591D+00 0.000000D+00 824 6 -0.202368D+00 0.859123D-01 0.473231D-01 0.433591D+00 0.465424D+00 825 7 0.659766D-01 -0.347634D+00 0.253252D+00 0.103532D+00 0.100371D+00 826 8 0.659766D-01 -0.347634D+00 0.253252D+00 0.103532D+00 0.337107D-01 827 9 0.203165D-01 0.162819D-01 0.782038D+00 0.351532D-01 -0.145606D-01 828 6 7 8 9 829 6 0.000000D+00 830 7 0.337107D-01 0.000000D+00 831 8 0.100371D+00 0.563854D+00 0.000000D+00 832 9 -0.145606D-01 0.979604D-01 0.979605D-01 0.000000D+00 833 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 834 1 2 3 4 5 835 1 0.000000D+00 836 2 -0.250280D+00 0.000000D+00 837 3 -0.538772D-01 0.122148D+01 0.000000D+00 838 4 0.111172D+00 0.250808D-01 0.384714D-01 0.000000D+00 839 5 0.960441D-01 0.140613D-01 0.317832D-01 0.666209D-01 0.000000D+00 840 6 0.960441D-01 0.140613D-01 0.317832D-01 0.666209D-01 0.641422D-01 841 7 0.170295D-01 0.118638D-01 0.124019D+00 0.154809D-01 0.160964D-01 842 8 0.170295D-01 0.118638D-01 0.124019D+00 0.154809D-01 0.623077D-01 843 9 0.694242D-01 0.753063D-01 0.270439D+01 0.553522D-01 0.577917D-01 844 6 7 8 9 845 6 0.000000D+00 846 7 0.623077D-01 0.000000D+00 847 8 0.160964D-01 0.531521D-01 0.000000D+00 848 9 0.577917D-01 0.227406D-01 0.227406D-01 0.000000D+00 849 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 850 1 2 3 4 5 851 1 0.000000D+00 852 2 -0.493935D+00 0.000000D+00 853 3 0.573350D-01 -0.129988D+01 0.000000D+00 854 4 0.872359D+00 0.196807D+00 -0.162783D+00 0.000000D+00 855 5 0.753648D+00 0.110337D+00 -0.134483D+00 0.207857D+01 0.000000D+00 856 6 0.753649D+00 0.110337D+00 -0.134483D+00 0.207857D+01 0.200123D+01 857 7 0.133629D+00 0.930943D-01 -0.524759D+00 0.483004D+00 0.502205D+00 858 8 0.133629D+00 0.930943D-01 -0.524759D+00 0.483004D+00 0.194400D+01 859 9 0.544765D+00 0.590921D+00 -0.114430D+02 0.172699D+01 0.180310D+01 860 6 7 8 9 861 6 0.000000D+00 862 7 0.194400D+01 0.000000D+00 863 8 0.502205D+00 0.165834D+01 0.000000D+00 864 9 0.180310D+01 0.709505D+00 0.709505D+00 0.000000D+00 865 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 866 1 2 3 4 5 867 1 0.000000D+00 868 2 0.864418D-01 0.000000D+00 869 3 -0.735200D-02 0.916752D-01 0.000000D+00 870 4 0.736984D-01 -0.250907D-01 -0.675328D-01 0.000000D+00 871 5 0.770178D-01 -0.246674D-01 -0.433491D-02 -0.854458D-01 0.000000D+00 872 6 0.770178D-01 -0.246674D-01 -0.433491D-02 -0.854458D-01 -0.811410D-01 873 7 -0.307924D-01 0.107337D+00 -0.476410D-01 -0.188297D-01 -0.205121D-01 874 8 -0.307924D-01 0.107337D+00 -0.476410D-01 -0.188297D-01 -0.943460D-01 875 9 -0.101276D+00 -0.746786D-01 0.863103D-01 -0.797855D-01 -0.848069D-01 876 6 7 8 9 877 6 0.000000D+00 878 7 -0.943460D-01 0.000000D+00 879 8 -0.205121D-01 -0.688140D-01 0.000000D+00 880 9 -0.848069D-01 -0.327206D-01 -0.327206D-01 0.000000D+00 881 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 882 1 2 3 4 5 883 1 0.000000D+00 884 2 0.170595D+00 0.000000D+00 885 3 0.782386D-02 -0.975589D-01 0.000000D+00 886 4 0.578304D+00 -0.196884D+00 0.285750D+00 0.000000D+00 887 5 0.604352D+00 -0.193562D+00 0.183422D-01 -0.266590D+01 0.000000D+00 888 6 0.604352D+00 -0.193562D+00 0.183422D-01 -0.266590D+01 -0.253159D+01 889 7 -0.241625D+00 0.842259D+00 0.201582D+00 -0.587486D+00 -0.639978D+00 890 8 -0.241625D+00 0.842259D+00 0.201582D+00 -0.587486D+00 -0.294359D+01 891 9 -0.794702D+00 -0.585996D+00 -0.365202D+00 -0.248930D+01 -0.264597D+01 892 6 7 8 9 893 6 0.000000D+00 894 7 -0.294359D+01 0.000000D+00 895 8 -0.639978D+00 -0.214699D+01 0.000000D+00 896 9 -0.264597D+01 -0.102088D+01 -0.102088D+01 0.000000D+00 897 Total nuclear spin-spin coupling K (Hz): 898 1 2 3 4 5 899 1 0.000000D+00 900 2 0.367619D+02 0.000000D+00 901 3 0.570786D+01 0.615228D+01 0.000000D+00 902 4 0.192814D+02 -0.637160D+00 0.252808D+01 0.000000D+00 903 5 0.198757D+02 -0.134194D+01 0.258037D+00 -0.739063D+00 0.000000D+00 904 6 0.198757D+02 -0.134194D+01 0.258037D+00 -0.739063D+00 -0.732999D+00 905 7 -0.999675D+00 0.213515D+02 0.729597D+00 0.707260D-01 0.158654D+00 906 8 -0.999675D+00 0.213515D+02 0.729597D+00 0.707260D-01 0.407929D+00 907 9 0.104232D+01 -0.808607D+00 0.222878D+02 0.575127D-01 -0.486359D-01 908 6 7 8 9 909 6 0.000000D+00 910 7 0.407929D+00 0.000000D+00 911 8 0.158654D+00 -0.516252D+00 0.000000D+00 912 9 -0.486359D-01 0.160319D-01 0.160320D-01 0.000000D+00 913 Total nuclear spin-spin coupling J (Hz): 914 1 2 3 4 5 915 1 0.000000D+00 916 2 0.725506D+02 0.000000D+00 917 3 -0.607420D+01 -0.654714D+01 0.000000D+00 918 4 0.151299D+03 -0.499973D+01 -0.106970D+02 0.000000D+00 919 5 0.155963D+03 -0.105301D+02 -0.109183D+01 -0.230587D+02 0.000000D+00 920 6 0.155963D+03 -0.105301D+02 -0.109183D+01 -0.230587D+02 -0.228695D+02 921 7 -0.784436D+01 0.167543D+03 -0.308712D+01 0.220665D+01 0.495000D+01 922 8 -0.784435D+01 0.167543D+03 -0.308712D+01 0.220665D+01 0.127274D+02 923 9 0.817897D+01 -0.634506D+01 -0.943056D+02 0.179439D+01 -0.151744D+01 924 6 7 8 9 925 6 0.000000D+00 926 7 0.127274D+02 0.000000D+00 927 8 0.495000D+01 -0.161070D+02 0.000000D+00 928 9 -0.151744D+01 0.500194D+00 0.500197D+00 0.000000D+00 929 End of Minotr Frequency-dependent properties file 721 does not exist. 930 Leave Link 1002 at Mon Dec 7 21:54:40 2009, MaxMem= 6291456 cpu: 30.6 931 (Enter /usr/local/gaussian/g03/l601.exe) 932 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. 933 934 ********************************************************************** 935 936 Population analysis using the SCF density. 937 938 ********************************************************************** 939 940 Orbital symmetries: 941 Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') 942 (A") (A') (A") 943 Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') 944 (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') 945 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") 946 (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') 947 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') 948 (A') (A") (A') (A") (A") (A") (A') (A') (A') 949 The electronic state is 1-A'. 950 Alpha occ. eigenvalues -- -20.55012 -11.28000 -11.22138 -1.35023 -1.00639 951 Alpha occ. eigenvalues -- -0.82733 -0.69086 -0.63649 -0.56497 -0.52723 952 Alpha occ. eigenvalues -- -0.51829 -0.48259 -0.43427 953 Alpha virt. eigenvalues -- 0.18126 0.21446 0.24561 0.24750 0.26782 954 Alpha virt. eigenvalues -- 0.29303 0.37924 0.39774 0.60497 0.61525 955 Alpha virt. eigenvalues -- 0.66110 0.74978 0.75034 0.80492 0.85847 956 Alpha virt. eigenvalues -- 0.86528 0.88582 0.89459 0.90291 0.93378 957 Alpha virt. eigenvalues -- 1.12882 1.15133 1.17383 1.25926 1.32705 958 Alpha virt. eigenvalues -- 1.42543 1.46862 1.51596 1.57165 1.59404 959 Alpha virt. eigenvalues -- 1.68618 1.77160 1.86461 1.87890 1.88750 960 Alpha virt. eigenvalues -- 1.91460 1.93127 1.96190 1.96879 1.99474 961 Alpha virt. eigenvalues -- 2.09214 2.17929 2.22622 2.27414 2.31047 962 Alpha virt. eigenvalues -- 2.47457 2.50082 2.52272 2.56792 2.73438 963 Alpha virt. eigenvalues -- 2.74530 2.78245 2.87451 2.89067 3.32230 964 Alpha virt. eigenvalues -- 3.40363 3.46360 3.60278 4.11002 965 Molecular Orbital Coefficients 966 1 2 3 4 5 967 (A')--O (A')--O (A')--O (A')--O (A')--O 968 EIGENVALUES -- -20.55012 -11.28000 -11.22138 -1.35023 -1.00639 969 1 1 C 1S 0.00001 0.00524 0.99750 -0.01443 -0.14630 970 2 2S -0.00001 -0.00002 0.01866 0.03203 0.29505 971 3 3S -0.00081 0.00238 -0.00950 0.01528 0.18557 972 4 4PX 0.00013 -0.00010 0.00017 -0.02298 -0.04906 973 5 4PY -0.00006 0.00009 -0.00005 0.00974 0.04727 974 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 975 7 5PX 0.00036 -0.00097 0.00077 -0.00070 -0.00906 976 8 5PY -0.00010 0.00090 -0.00046 0.00768 0.01346 977 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 978 10 6D 0 -0.00004 0.00004 0.00008 -0.00146 -0.00655 979 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 980 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 981 13 6D+2 -0.00003 -0.00008 -0.00001 0.00340 0.00014 982 14 6D-2 0.00011 0.00009 0.00021 -0.00532 -0.01297 983 15 2 C 1S -0.00004 0.99754 -0.00541 -0.06758 -0.11458 984 16 2S -0.00015 0.01794 -0.00015 0.13657 0.24261 985 17 3S 0.00315 -0.00883 0.00226 0.04554 0.16099 986 18 4PX -0.00031 -0.00058 0.00009 -0.08382 0.10417 987 19 4PY -0.00011 -0.00019 -0.00006 -0.05495 -0.04122 988 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 989 21 5PX -0.00101 -0.00109 0.00084 -0.01532 0.04390 990 22 5PY -0.00098 0.00042 -0.00063 -0.00673 -0.01513 991 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 992 24 6D 0 0.00005 0.00010 0.00013 -0.01674 -0.00830 993 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 994 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 995 27 6D+2 0.00003 -0.00005 -0.00002 0.01546 -0.00145 996 28 6D-2 -0.00009 0.00012 0.00015 0.01841 -0.01699 997 29 3 O 1S 0.99733 -0.00007 0.00000 -0.19666 0.04878 998 30 2S 0.01577 0.00031 -0.00007 0.42135 -0.10899 999 31 3S -0.00514 -0.00011 -0.00013 0.41345 -0.11633 1000 32 4PX 0.00001 0.00020 -0.00006 0.01566 0.10726 1001 33 4PY 0.00158 0.00013 0.00001 0.07550 -0.00287 1002 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 1003 35 5PX -0.00114 -0.00022 0.00029 0.03142 0.04336 1004 36 5PY -0.00129 -0.00052 -0.00019 0.01365 0.01791 1005 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 1006 38 6D 0 0.00008 0.00020 -0.00001 -0.00636 -0.00189 1007 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 1008 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 1009 41 6D+2 -0.00002 -0.00007 0.00002 0.00201 0.00263 1010 42 6D-2 -0.00023 -0.00015 0.00000 0.00359 0.00792 1011 43 4 H 1S -0.00003 -0.00010 0.00001 0.00558 0.12856 1012 44 2S 0.00018 0.00009 0.00113 -0.00369 0.01044 1013 45 3PX -0.00003 -0.00005 0.00040 -0.00178 -0.01699 1014 46 3PY 0.00003 0.00000 0.00029 0.00023 -0.00906 1015 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 1016 48 5 H 1S 0.00005 -0.00013 0.00013 0.00960 0.12317 1017 49 2S -0.00006 0.00021 0.00125 0.00252 0.01035 1018 50 3PX 0.00006 -0.00005 -0.00007 -0.00130 0.00018 1019 51 3PY -0.00002 0.00005 -0.00023 0.00050 0.01104 1020 52 3PZ 0.00000 -0.00002 0.00035 -0.00182 -0.01429 1021 53 6 H 1S 0.00005 -0.00013 0.00013 0.00960 0.12317 1022 54 2S -0.00006 0.00021 0.00125 0.00252 0.01035 1023 55 3PX 0.00006 -0.00005 -0.00007 -0.00130 0.00018 1024 56 3PY -0.00002 0.00005 -0.00023 0.00050 0.01104 1025 57 3PZ 0.00000 0.00002 -0.00035 0.00182 0.01429 1026 58 7 H 1S -0.00031 0.00021 -0.00014 0.03628 0.09999 1027 59 2S -0.00008 0.00128 0.00011 0.00259 0.00709 1028 60 3PX 0.00011 0.00009 0.00005 -0.00224 0.00049 1029 61 3PY 0.00012 0.00015 -0.00005 -0.00557 -0.00843 1030 62 3PZ 0.00001 0.00024 -0.00001 -0.00636 -0.01120 1031 63 8 H 1S -0.00031 0.00021 -0.00014 0.03628 0.09999 1032 64 2S -0.00008 0.00128 0.00011 0.00259 0.00709 1033 65 3PX 0.00011 0.00009 0.00005 -0.00224 0.00049 1034 66 3PY 0.00012 0.00015 -0.00005 -0.00557 -0.00843 1035 67 3PZ -0.00001 -0.00024 0.00001 0.00636 0.01120 1036 68 9 H 1S 0.00008 0.00026 0.00021 0.16999 -0.10436 1037 69 2S 0.00004 0.00011 0.00014 0.00663 -0.00742 1038 70 3PX -0.00042 0.00024 0.00006 0.02988 -0.01284 1039 71 3PY 0.00050 0.00009 -0.00003 -0.02137 0.01185 1040 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 1041 6 7 8 9 10 1042 (A')--O (A')--O (A")--O (A')--O (A')--O 1043 EIGENVALUES -- -0.82733 -0.69086 -0.63649 -0.56497 -0.52723 1044 1 1 C 1S 0.10614 0.01131 0.00000 -0.00748 0.00449 1045 2 2S -0.22232 -0.01719 0.00000 0.01132 -0.01374 1046 3 3S -0.12507 -0.04133 0.00000 0.05749 -0.00978 1047 4 4PX -0.09049 -0.10893 0.00000 0.05859 0.34513 1048 5 4PY 0.08733 -0.05857 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56 3PY 0.00000 0.00000 0.00026 0.00006 0.00003 3124 57 3PZ 0.00000 0.00000 0.00001 -0.00016 0.00001 3125 58 7 H 1S 0.00000 0.00003 -0.00007 -0.00035 -0.00001 3126 59 2S 0.00000 0.00000 -0.00057 -0.00009 -0.00007 3127 60 3PX 0.00000 0.00000 -0.00001 -0.00006 0.00000 3128 61 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 3129 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 3130 63 8 H 1S 0.00000 0.00003 -0.00007 -0.00035 -0.00001 3131 64 2S 0.00000 0.00000 -0.00057 -0.00009 -0.00007 3132 65 3PX 0.00000 0.00000 -0.00001 -0.00006 0.00000 3133 66 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 3134 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 3135 68 9 H 1S -0.00024 0.00313 0.00000 -0.00007 0.00000 3136 69 2S 0.00000 0.00010 -0.00003 -0.00034 0.00000 3137 70 3PX 0.00015 0.00018 0.00000 0.00000 0.00000 3138 71 3PY -0.00002 0.00009 0.00000 0.00000 0.00000 3139 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 3140 46 47 48 49 50 3141 46 3PY 0.00074 3142 47 3PZ 0.00000 0.00035 3143 48 5 H 1S 0.00029 0.00031 0.37393 3144 49 2S 0.00014 0.00027 0.09427 0.06329 3145 50 3PX 0.00002 0.00000 0.00000 0.00000 0.00030 3146 51 3PY 0.00002 0.00002 0.00000 0.00000 0.00000 3147 52 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 3148 53 6 H 1S 0.00029 0.00031 -0.00191 -0.00801 0.00000 3149 54 2S 0.00014 0.00027 -0.00801 -0.01124 0.00000 3150 55 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 3151 56 3PY 0.00002 0.00002 0.00000 0.00000 0.00000 3152 57 3PZ 0.00003 0.00000 0.00065 0.00022 0.00000 3153 58 7 H 1S 0.00000 0.00000 -0.00012 -0.00226 0.00000 3154 59 2S -0.00003 -0.00004 -0.00156 -0.00498 -0.00004 3155 60 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 3156 61 3PY 0.00000 0.00000 -0.00001 -0.00014 0.00000 3157 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 3158 63 8 H 1S 0.00000 0.00000 0.00001 0.00156 0.00000 3159 64 2S -0.00003 -0.00004 0.00121 0.00551 0.00000 3160 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 3161 66 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 3162 67 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 3163 68 9 H 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 3164 69 2S 0.00000 0.00000 0.00001 -0.00018 0.00001 3165 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 3166 71 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 3167 72 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 3168 51 52 53 54 55 3169 51 3PY 0.00106 3170 52 3PZ 0.00000 0.00164 3171 53 6 H 1S 0.00000 0.00065 0.37393 3172 54 2S 0.00000 0.00022 0.09427 0.06329 3173 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00030 3174 56 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 3175 57 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 3176 58 7 H 1S -0.00001 0.00000 0.00001 0.00156 0.00000 3177 59 2S -0.00014 0.00000 0.00121 0.00551 0.00000 3178 60 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 3179 61 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 3180 62 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 3181 63 8 H 1S 0.00000 0.00000 -0.00012 -0.00226 0.00000 3182 64 2S 0.00003 0.00002 -0.00156 -0.00498 -0.00004 3183 65 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 3184 66 3PY 0.00000 0.00000 -0.00001 -0.00014 0.00000 3185 67 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 3186 68 9 H 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 3187 69 2S 0.00000 0.00000 0.00001 -0.00018 0.00001 3188 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 3189 71 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 3190 72 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 3191 56 57 58 59 60 3192 56 3PY 0.00106 3193 57 3PZ 0.00000 0.00164 3194 58 7 H 1S 0.00000 0.00000 0.39442 3195 59 2S 0.00003 0.00002 0.11058 0.08018 3196 60 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 3197 61 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 3198 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 3199 63 8 H 1S -0.00001 0.00000 -0.00318 -0.01365 0.00000 3200 64 2S -0.00014 0.00000 -0.01365 -0.01876 0.00000 3201 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 3202 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 3203 67 3PZ 0.00000 0.00000 0.00061 0.00012 0.00000 3204 68 9 H 1S 0.00000 0.00000 -0.00020 -0.00186 -0.00002 3205 69 2S 0.00000 0.00000 -0.00053 -0.00143 -0.00009 3206 70 3PX 0.00000 0.00000 -0.00002 -0.00015 0.00000 3207 71 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 3208 72 3PZ 0.00000 0.00000 -0.00002 -0.00013 0.00000 3209 61 62 63 64 65 3210 61 3PY 0.00099 3211 62 3PZ 0.00000 0.00169 3212 63 8 H 1S 0.00000 0.00061 0.39442 3213 64 2S 0.00000 0.00012 0.11058 0.08018 3214 65 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 3215 66 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 3216 67 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 3217 68 9 H 1S 0.00000 0.00000 -0.00020 -0.00186 -0.00002 3218 69 2S 0.00000 -0.00001 -0.00053 -0.00143 -0.00009 3219 70 3PX 0.00000 0.00000 -0.00002 -0.00015 0.00000 3220 71 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 3221 72 3PZ 0.00000 0.00000 -0.00002 -0.00013 0.00000 3222 66 67 68 69 70 3223 66 3PY 0.00099 3224 67 3PZ 0.00000 0.00169 3225 68 9 H 1S 0.00000 0.00000 0.38172 3226 69 2S 0.00000 -0.00001 0.05322 0.02113 3227 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00525 3228 71 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 3229 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 3230 71 72 3231 71 3PY 0.00314 3232 72 3PZ 0.00000 0.00189 3233 Gross orbital populations: 3234 1 3235 1 1 C 1S 1.99888 3236 2 2S 0.65262 3237 3 3S 0.41237 3238 4 4PX 0.67713 3239 5 4PY 0.67348 3240 6 4PZ 0.67832 3241 7 5PX 0.27041 3242 8 5PY 0.30672 3243 9 5PZ 0.34165 3244 10 6D 0 0.01150 3245 11 6D+1 0.00313 3246 12 6D-1 0.01938 3247 13 6D+2 0.00698 3248 14 6D-2 0.01833 3249 15 2 C 1S 1.99879 3250 16 2S 0.66906 3251 17 3S 0.37711 3252 18 4PX 0.59753 3253 19 4PY 0.66060 3254 20 4PZ 0.69023 3255 21 5PX 0.18445 3256 22 5PY 0.26082 3257 23 5PZ 0.28386 3258 24 6D 0 0.01801 3259 25 6D+1 0.01744 3260 26 6D-1 0.03097 3261 27 6D+2 0.02713 3262 28 6D-2 0.03824 3263 29 3 O 1S 1.99907 3264 30 2S 0.83281 3265 31 3S 0.89828 3266 32 4PX 0.76359 3267 33 4PY 0.92582 3268 34 4PZ 1.13226 3269 35 5PX 0.41096 3270 36 5PY 0.61642 3271 37 5PZ 0.79061 3272 38 6D 0 0.00240 3273 39 6D+1 0.00076 3274 40 6D-1 0.00134 3275 41 6D+2 0.00132 3276 42 6D-2 0.00870 3277 43 4 H 1S 0.75139 3278 44 2S 0.19149 3279 45 3PX 0.01686 3280 46 3PY 0.00814 3281 47 3PZ 0.00521 3282 48 5 H 1S 0.74745 3283 49 2S 0.17883 3284 50 3PX 0.00458 3285 51 3PY 0.01036 3286 52 3PZ 0.01532 3287 53 6 H 1S 0.74745 3288 54 2S 0.17883 3289 55 3PX 0.00458 3290 56 3PY 0.01036 3291 57 3PZ 0.01532 3292 58 7 H 1S 0.76877 3293 59 2S 0.18792 3294 60 3PX 0.00237 3295 61 3PY 0.00995 3296 62 3PZ 0.01550 3297 63 8 H 1S 0.76877 3298 64 2S 0.18792 3299 65 3PX 0.00237 3300 66 3PY 0.00995 3301 67 3PZ 0.01550 3302 68 9 H 1S 0.68837 3303 69 2S 0.06614 3304 70 3PX 0.03358 3305 71 3PY 0.02615 3306 72 3PZ 0.02107 3307 Condensed to atoms (all electrons): 3308 1 2 3 4 5 6 3309 1 C 4.546531 0.431142 -0.048295 0.396388 0.403448 0.403448 3310 2 C 0.431142 4.414381 0.316030 -0.026328 -0.028032 -0.028032 3311 3 O -0.048295 0.316030 7.814617 0.002785 0.003156 0.003156 3312 4 H 0.396388 -0.026328 0.002785 0.648102 -0.022380 -0.022380 3313 5 H 0.403448 -0.028032 0.003156 -0.022380 0.628756 -0.027299 3314 6 H 0.403448 -0.028032 0.003156 -0.022380 -0.027299 0.628756 3315 7 H -0.034295 0.404883 -0.030295 -0.001322 -0.009283 0.008388 3316 8 H -0.034295 0.404883 -0.030295 -0.001322 0.008388 -0.009283 3317 9 H 0.006826 -0.034698 0.353471 -0.000441 -0.000207 -0.000207 3318 7 8 9 3319 1 C -0.034295 -0.034295 0.006826 3320 2 C 0.404883 0.404883 -0.034698 3321 3 O -0.030295 -0.030295 0.353471 3322 4 H -0.001322 -0.001322 -0.000441 3323 5 H -0.009283 0.008388 -0.000207 3324 6 H 0.008388 -0.009283 -0.000207 3325 7 H 0.698579 -0.047648 -0.004493 3326 8 H -0.047648 0.698579 -0.004493 3327 9 H -0.004493 -0.004493 0.519564 3328 Mulliken atomic charges: 3329 1 3330 1 C -0.070898 3331 2 C 0.145771 3332 3 O -0.384328 3333 4 H 0.026898 3334 5 H 0.043453 3335 6 H 0.043453 3336 7 H 0.015487 3337 8 H 0.015487 3338 9 H 0.164678 3339 Sum of Mulliken charges= 0.00000 3340 Atomic charges with hydrogens summed into heavy atoms: 3341 1 3342 1 C 0.042906 3343 2 C 0.176745 3344 3 O -0.219650 3345 4 H 0.000000 3346 5 H 0.000000 3347 6 H 0.000000 3348 7 H 0.000000 3349 8 H 0.000000 3350 9 H 0.000000 3351 Sum of Mulliken charges= 0.00000 3352 Electronic spatial extent (au): <R**2>= 194.2099 3353 Charge= 0.0000 electrons 3354 Dipole moment (field-independent basis, Debye): 3355 X= 0.0653 Y= 1.6863 Z= 0.0000 Tot= 1.6876 3356 Quadrupole moment (field-independent basis, Debye-Ang): 3357 XX= -17.7948 YY= -19.8506 ZZ= -20.0501 3358 XY= -2.4188 XZ= 0.0000 YZ= 0.0000 3359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): 3360 XX= 1.4370 YY= -0.6187 ZZ= -0.8183 3361 XY= -2.4188 XZ= 0.0000 YZ= 0.0000 3362 Octapole moment (field-independent basis, Debye-Ang**2): 3363 XXX= -14.7723 YYY= -0.0516 ZZZ= 0.0000 XYY= -2.2291 3364 XXY= 4.8644 XXZ= 0.0000 XZZ= -1.6496 YZZ= -0.1636 3365 YYZ= 0.0000 XYZ= 0.0000 3366 Hexadecapole moment (field-independent basis, Debye-Ang**3): 3367 XXXX= -131.1014 YYYY= -60.8836 ZZZZ= -32.8157 XXXY= 3.6666 3368 XXXZ= 0.0000 YYYX= 8.8218 YYYZ= 0.0000 ZZZX= 0.0000 3369 ZZZY= 0.0000 XXYY= -34.8569 XXZZ= -32.3388 YYZZ= -14.1143 3370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.3669 3371 N-N= 8.153612793525D+01 E-N=-5.249278586519D+02 KE= 1.538530841786D+02 3372 Symmetry A' KE= 1.454059202784D+02 3373 Symmetry A" KE= 8.447163900116D+00 3374 Orbital energies and kinetic energies (alpha): 3375 1 2 3376 1 (A')--O -20.55012 29.20057 3377 2 (A')--O -11.28000 16.03062 3378 3 (A')--O -11.22138 16.02682 3379 4 (A')--O -1.35023 2.53697 3380 5 (A')--O -1.00639 1.43431 3381 6 (A')--O -0.82733 1.41146 3382 7 (A')--O -0.69086 1.54606 3383 8 (A")--O -0.63649 1.09753 3384 9 (A')--O -0.56497 1.72735 3385 10 (A')--O -0.52723 1.19644 3386 11 (A")--O -0.51829 1.30315 3387 12 (A')--O -0.48259 1.59236 3388 13 (A")--O -0.43427 1.82290 3389 14 (A')--V 0.18126 0.65772 3390 15 (A')--V 0.21446 0.74203 3391 16 (A")--V 0.24561 0.59446 3392 17 (A')--V 0.24750 0.77890 3393 18 (A')--V 0.26782 0.59828 3394 19 (A")--V 0.29303 0.64065 3395 20 (A')--V 0.37924 1.32479 3396 21 (A')--V 0.39774 1.21963 3397 22 (A")--V 0.60497 1.26724 3398 23 (A')--V 0.61525 1.26361 3399 24 (A')--V 0.66110 1.39556 3400 25 (A')--V 0.74978 2.49263 3401 26 (A")--V 0.75034 1.46749 3402 27 (A')--V 0.80492 2.24042 3403 28 (A')--V 0.85847 2.42792 3404 29 (A")--V 0.86528 2.12346 3405 30 (A')--V 0.88582 2.19314 3406 31 (A")--V 0.89459 2.05777 3407 32 (A')--V 0.90291 2.27161 3408 33 (A')--V 0.93378 2.26798 3409 34 (A')--V 1.12882 2.00576 3410 35 (A")--V 1.15133 2.08955 3411 36 (A')--V 1.17383 2.09997 3412 37 (A')--V 1.25926 3.03059 3413 38 (A")--V 1.32705 3.01479 3414 39 (A')--V 1.42543 2.33593 3415 40 (A")--V 1.46862 1.95128 3416 41 (A')--V 1.51596 2.09313 3417 42 (A')--V 1.57165 2.45452 3418 43 (A")--V 1.59404 2.13975 3419 44 (A")--V 1.68618 2.04607 3420 45 (A')--V 1.77160 2.53881 3421 46 (A")--V 1.86461 2.26991 3422 47 (A")--V 1.87890 2.50489 3423 48 (A')--V 1.88750 2.56370 3424 49 (A')--V 1.91460 2.85545 3425 50 (A")--V 1.93127 2.46926 3426 51 (A')--V 1.96190 2.75639 3427 52 (A")--V 1.96879 2.48238 3428 53 (A')--V 1.99474 2.95073 3429 54 (A')--V 2.09214 2.70573 3430 55 (A')--V 2.17929 3.37837 3431 56 (A")--V 2.22622 2.93928 3432 57 (A')--V 2.27414 3.13811 3433 58 (A')--V 2.31047 2.87179 3434 59 (A')--V 2.47457 4.08130 3435 60 (A")--V 2.50082 3.36084 3436 61 (A')--V 2.52272 3.78168 3437 62 (A')--V 2.56792 3.47061 3438 63 (A')--V 2.73438 4.09761 3439 64 (A')--V 2.74530 4.12730 3440 65 (A")--V 2.78245 3.97920 3441 66 (A')--V 2.87451 4.43774 3442 67 (A")--V 2.89067 4.44850 3443 68 (A")--V 3.32230 4.46885 3444 69 (A")--V 3.40363 4.59005 3445 70 (A')--V 3.46360 4.76233 3446 71 (A')--V 3.60278 5.05532 3447 72 (A')--V 4.11002 5.68230 3448 Total kinetic energy from orbitals= 1.538530841786D+02 3449 Calculating spin-rotation constants. 3450 Leave Link 601 at Mon Dec 7 21:54:41 2009, MaxMem= 6291456 cpu: 1.5 3451 (Enter /usr/local/gaussian/g03/l9999.exe) 3452 3453 Test job not archived. 3454 1\1\GINC-HAKUNA\SP\RHF\CC-pVDZ\C2H6O1\DENINHO\07-Dec-2009\0\\#P HF/CC- 3455 PVDZ NMR(SPINSPIN) POP=FULL GFPRINT GFINPUT IOP(6/7=3)\\ETANOL\\0,1\C\ 3456 C,1,1.518175\O,2,1.423123,1,107.775\H,1,1.102074,2,110.876,3,180.,0\H, 3457 1,1.101818,2,110.419,3,-59.68,0\H,1,1.101818,2,110.419,3,59.68,0\H,2,1 3458 .110184,1,109.799,4,-58.677,0\H,2,1.110184,1,109.799,4,58.677,0\H,3,0. 3459 967554,2,107.806,1,180.,0\\Version=AM64L-G03RevE.01\State=1-A'\HF=-154 3460 .0914115\RMSD=8.477e-09\Thermal=0.\Dipole=-0.5277116,0.,0.4029087\PG=C 3461 S [SG(C2H2O1),X(H4)]\\@ 3462 3463 3464 THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, 3465 BUT NOT EXPERIMENTALLY PROVEN. 3466 FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH 3467 MONEY TO PAY FOR THE EXPERIMENTS. 3468 3469 -- THE WIZARD OF ID 3470 Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. 3471 File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 3472 Normal termination of Gaussian 03 at Mon Dec 7 21:54:41 2009. 3473