Sent to CCL by: "Yi-wen Dong" [typ2469-*-163.com]
Dear sir,
My G98 calculation for a quite large molecule
failed many times. Any comments are highly appreciated. Thank you.
Best wishes
Dr. Yi-wen Dong
The first and the last lines of output as follows:
Entering Link 1 = e:\programs\g98\l1.exe PID= 5300.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
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it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
31-Oct-2008
*********************************************
%rwf=a 245mw b 245mw c 245mw d 245mw
%e 245mw f 245mw g 245mw h 245mw
%Nosave
%chk=Zn5_NO_d
%mem=600mb
Default route: MaxDisk=2000MB
----------------------------------------------------------------------
#p b3lyp/gen pseudo=read cube=density scf=direct pop=full maxdisk=1960
mw Test
----------------------------------------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1/1,2,3;
4/11=1/1;
5/5=2,32=1,38=4,42=-5/2;
6/7=3,28=1/1,4;
99/5=1,9=1/99;
Leave Link 1 at Fri Oct 31 21:27:37 2008,
MaxMem= 78643200 cpu: 0.0
(Enter e:\programs\g98\l101.exe)
-----------------------
O,N-bridge Zn5 oligomer
-----------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Zn
O 1 R2
O 1 R3 2 A3
N 1 R4 2 A4 3 D4 0
N 1 R5 2 A5 3 D5 0
C 2 R6 1 A6 3 D6 0
C 3 R7 1 A7 2 D7 0
C 4 R8 1 A8 2 D8 0
C 4 R9 1 A9 8 D9 0
C 5 R10 1 A10 2 D10 0
C 5 R11 1 A11 10 D11 0
N 8 R12 4 A12 1 D12 0
C 6 R13 2 A13 1 D13 0
C 6 R14 2 A14 13 D14 0
C 7 R15 3 A15 1 D15 0
C 7 R16 3 A16 15 D16 0
C 9 R17 4 A17 1 D17 0
C 9 R18 4 A18 17 D18 0
N 10 R19 5 A19 1 D19 0
C 10 R20 5 A20 19 D20 0
C 11 R21 5 A21 1 D21 0
C 11 R22 5 A22 21 D22 0
H 7 R23 3 A23 15 D23 0
C 13 R24 6 A24 2 D24 0
C 14 R25 6 A25 2 D25 0
C 14 R26 6 A26 25 D26 0
C 15 R27 7 A27 3 D27 0
C 16 R28 7 A28 3 D28 0
C 17 R29 9 A29 4 D29 0
C 18 R30 9 A30 4 D30 0
C 12 R31 8 A31 4 D31 0
C 20 R32 10 A32 5 D32 0
C 20 R33 10 A33 32 D33 0
C 21 R34 11 A34 5 D34 0
C 22 R35 11 A35 5 D35 0
C 19 R36 10 A36 5 D36 0
H 13 R37 6 A37 24 D37 0
H 15 R38 7 A38 27 D38 0
H 17 R39 9 A39 29 D39 0
H 21 R40 11 A40 34 D40 0
N 26 R41 14 A41 6 D41 0
N 26 R42 14 A42 41 D42 0
C 24 R43 13 A43 6 D43 0
C 27 R44 15 A44 7 D44 0
C 29 R45 17 A45 9 D45 0
C 31 R46 12 A46 8 D46 0
O 32 R47 20 A47 10 D47 0
C 32 R48 20 A48 47 D48 0
C 33 R49 20 A49 10 D49 0
C 34 R50 21 A50 11 D50 0
C 36 R51 19 A51 10 D51 0
H 24 R52 13 A52 43 D52 0
H 25 R53 14 A53 6 D53 0
H 27 R54 15 A54 44 D54 0
H 28 R55 16 A55 7 D55 0
H 29 R56 17 A56 45 D56 0
H 30 R57 18 A57 9 D57 0
H 31 R58 12 A58 46 D58 0
H 31 R59 12 A59 46 D59 0
H 33 R60 20 A60 49 D60 0
H 34 R61 21 A61 50 D61 0
H 35 R62 22 A62 11 D62 0
H 36 R63 19 A63 51 D63 0
H 36 R64 19 A64 51 D64 0
C 41 R65 26 A65 14 D65 0
C 42 R66 26 A66 14 D66 0
C 42 R67 26 A67 66 D67 0
C 46 R68 31 A68 12 D68 0
Zn 41 R69 26 A69 65 D69 0
C 48 R70 32 A70 20 D70 0
C 51 R71 36 A71 19 D71 0
H 43 R72 24 A72 13 D72 0
H 44 R73 27 A73 15 D73 0
H 45 R74 29 A74 17 D74 0
H 46 R75 31 A75 68 D75 0
H 46 R76 31 A76 68 D76 0
H 48 R77 32 A77 70 D77 0
H 49 R78 33 A78 20 D78 0
H 50 R79 34 A79 21 D79 0
H 51 R80 36 A80 71 D80 0
H 51 R81 36 A81 71 D81 0
H 62 R82 35 A82 22 D82 0
C 65 R83 41 A83 26 D83 0
C 66 R84 42 A84 26 D84 0
C 67 R85 42 A85 26 D85 0
C 68 R86 46 A86 31 D86 0
O 69 R87 41 A87 26 D87 0
N 69 R88 41 A88 87 D88 0
C 71 R89 51 A89 36 D89 0
H 67 R90 42 A90 85 D90 0
H 67 R91 42 A91 85 D91 0
H 68 R92 46 A92 86 D92 0
H 68 R93 46 A93 86 D93 0
H 70 R94 48 A94 32 D94 0
H 71 R95 51 A95 89 D95 0
H 71 R96 51 A96 89 D96 0
C 83 R97 65 A97 41 D97 0
C 84 R98 66 A98 42 D98 0
C 85 R99 67 A99 42 D99 0
C 87 R100 69 A100 41 D100 0
C 88 R101 69 A101 41 D101 0
C 88 R102 69 A102 101 D102 0
H 83 R103 65 A103 97 D103 0
H 84 R104 66 A104 98 D104 0
H 85 R105 67 A105 99 D105 0
H 85 R106 67 A106 99 D106 0
H 86 R107 68 A107 46 D107 0
H 86 R108 68 A108 107 D108 0
H 86 R109 68 A109 107 D109 0
H 89 R110 71 A110 51 D110 0
H 89 R111 71 A111 110 D111 0
H 89 R112 71 A112 110 D112 0
C 99 R113 85 A113 67 D113 0
C 100 R114 87 A114 69 D114 0
C 101 R115 88 A115 69 D115 0
C 101 R116 88 A116 115 D116 0
C 102 R117 88 A117 69 D117 0
N 102 R118 88 A118 117 D118 0
C 100 R119 87 A119 114 D119 0
H 97 R120 83 A120 65 D120 0
H 98 R121 84 A121 66 D121 0
H 99 R122 85 A122 113 D122 0
H 99 R123 85 A123 113 D123 0
C 114 R124 100 A124 87 D124 0
C 119 R125 100 A125 87 D125 0
C 115 R126 101 A126 88 D126 0
C 116 R127 101 A127 88 D127 0
C 117 R128 102 A128 88 D128 0
C 117 R129 102 A129 128 D129 0
C 119 R130 100 A130 125 D130 0
C 118 R131 102 A131 88 D131 0
H 113 R132 99 A132 85 D132 0
H 113 R133 99 A133 132 D133 0
H 113 R134 99 A134 132 D134 0
H 114 R135 100 A135 124 D135 0
H 115 R136 101 A136 126 D136 0
C 124 R137 114 A137 100 D137 0
C 126 R138 115 A138 101 D138 0
O 128 R139 117 A139 102 D139 0
N 130 R140 119 A140 100 D140 0
N 130 R141 119 A141 140 D141 0
C 128 R142 117 A142 139 D142 0
C 129 R143 117 A143 102 D143 0
C 131 R144 118 A144 102 D144 0
H 124 R145 114 A145 137 D145 0
H 125 R146 119 A146 100 D146 0
H 126 R147 115 A147 138 D147 0
H 127 R148 116 A148 101 D148 0
H 129 R149 117 A149 143 D149 0
H 131 R150 118 A150 144 D150 0
H 131 R151 118 A151 144 D151 0
Zn 139 R152 128 A152 117 D152 0
C 142 R153 128 A153 117 D153 0
C 140 R154 130 A154 119 D154 0
C 141 R155 130 A155 119 D155 0
C 141 R156 130 A156 155 D156 0
C 144 R157 131 A157 118 D157 0
H 137 R158 124 A158 114 D158 0
H 138 R159 126 A159 115 D159 0
H 142 R160 128 A160 153 D160 0
H 143 R161 129 A161 117 D161 0
H 144 R162 131 A162 157 D162 0
H 144 R163 131 A163 157 D163 0
O 152 R164 139 A164 128 D164 0
C 154 R165 140 A165 130 D165 0
C 155 R166 141 A166 130 D166 0
C 156 R167 141 A167 130 D167 0
N 152 R168 139 A168 164 D168 0
C 157 R169 144 A169 131 D169 0
H 153 R170 142 A170 128 D170 0
H 156 R171 141 A171 167 D171 0
H 156 R172 141 A172 167 D172 0
H 157 R173 144 A173 169 D173 0
H 157 R174 144 A174 169 D174 0
C 164 R175 152 A175 139 D175 0
C 165 R176 154 A176 140 D176 0
C 166 R177 155 A177 141 D177 0
C 167 R178 156 A178 141 D178 0
C 168 R179 152 A179 139 D179 0
C 168 R180 152 A180 179 D180 0
H 165 R181 154 A181 176 D181 0
H 166 R182 155 A182 177 D182 0
H 167 R183 156 A183 178 D183 0
H 167 R184 156 A184 178 D184 0
H 169 R185 157 A185 144 D185 0
H 169 R186 157 A186 185 D186 0
H 169 R187 157 A187 185 D187 0
C 175 R188 164 A188 152 D188 0
C 175 R189 164 A189 188 D189 0
C 178 R190 167 A190 156 D190 0
N 179 R191 168 A191 152 D191 0
C 179 R192 168 A192 191 D192 0
C 180 R193 168 A193 152 D193 0
C 180 R194 168 A194 193 D194 0
H 176 R195 165 A195 154 D195 0
H 177 R196 166 A196 155 D196 0
H 178 R197 167 A197 190 D197 0
H 178 R198 167 A198 190 D198 0
C 188 R199 175 A199 164 D199 0
C 189 R200 175 A200 164 D200 0
C 189 R201 175 A201 200 D201 0
C 192 R202 179 A202 168 D202 0
C 192 R203 179 A203 202 D203 0
C 193 R204 180 A204 168 D204 0
C 194 R205 180 A205 168 D205 0
C 191 R206 179 A206 168 D206 0
H 188 R207 175 A207 199 D207 0
H 190 R208 178 A208 167 D208 0
H 190 R209 178 A209 208 D209 0
H 190 R210 178 A210 208 D210 0
H 193 R211 180 A211 204 D211 0
N 201 R212 189 A212 175 D212 0
N 201 R213 189 A213 212 D213 0
C 199 R214 188 A214 175 D214 0
O 202 R215 192 A215 179 D215 0
C 202 R216 192 A216 215 D216 0
C 203 R217 192 A217 179 D217 0
C 204 R218 193 A218 180 D218 0
C 206 R219 191 A219 179 D219 0
H 199 R220 188 A220 214 D220 0
H 200 R221 189 A221 175 D221 0
H 203 R222 192 A222 217 D222 0
H 204 R223 193 A223 218 D223 0
H 205 R224 194 A224 180 D224 0
H 206 R225 191 A225 219 D225 0
H 206 R226 191 A226 219 D226 0
C 212 R227 201 A227 189 D227 0
C 213 R228 201 A228 189 D228 0
C 213 R229 201 A229 228 D229 0
Zn 212 R230 201 A230 227 D230 0
C 216 R231 202 A231 192 D231 0
C 219 R232 206 A232 191 D232 0
H 214 R233 199 A233 188 D233 0
H 216 R234 202 A234 231 D234 0
H 217 R235 203 A235 192 D235 0
H 218 R236 204 A236 193 D236 0
H 219 R237 206 A237 232 D237 0
H 219 R238 206 A238 232 D238 0
C 227 R239 212 A239 201 D239 0
C 228 R240 213 A240 201 D240 0
C 229 R241 213 A241 201 D241 0
O 230 R242 212 A242 201 D242 0
N 230 R243 212 A243 242 D243 0
C 232 R244 219 A244 206 D244 0
H 229 R245 213 A245 241 D245 0
H 229 R246 213 A246 241 D246 0
H 231 R247 216 A247 202 D247 0
H 232 R248 219 A248 244 D248 0
H 232 R249 219 A249 244 D249 0
H 237 R250 219 A250 206 D250 0
C 239 R251 227 A251 212 D251 0
C 240 R252 228 A252 213 D252 0
C 241 R253 229 A253 213 D253 0
C 242 R254 230 A254 212 D254 0
C 243 R255 230 A255 212 D255 0
C 243 R256 230 A256 255 D256 0
H 239 R257 227 A257 251 D257 0
H 240 R258 228 A258 252 D258 0
H 241 R259 229 A259 253 D259 0
H 241 R260 229 A260 253 D260 0
H 244 R261 232 A261 219 D261 0
H 244 R262 232 A262 261 D262 0
H 244 R263 232 A263 261 D263 0
C 253 R264 241 A264 229 D264 0
C 254 R265 242 A265 230 D265 0
C 255 R266 243 A266 230 D266 0
C 255 R267 243 A267 266 D267 0
C 256 R268 243 A268 230 D268 0
N 256 R269 243 A269 268 D269 0
C 254 R270 242 A270 265 D270 0
H 251 R271 239 A271 227 D271 0
H 252 R272 240 A272 228 D272 0
H 253 R273 241 A273 264 D273 0
H 253 R274 241 A274 264 D274 0
C 265 R275 254 A275 242 D275 0
C 270 R276 254 A276 242 D276 0
C 266 R277 255 A277 243 D277 0
C 267 R278 255 A278 243 D278 0
C 268 R279 256 A279 243 D279 0
C 268 R280 256 A280 279 D280 0
C 270 R281 254 A281 276 D281 0
C 269 R282 256 A282 243 D282 0
H 264 R283 253 A283 241 D283 0
H 264 R284 253 A284 283 D284 0
H 264 R285 253 A285 283 D285 0
H 265 R286 254 A286 275 D286 0
H 266 R287 255 A287 277 D287 0
C 275 R288 265 A288 254 D288 0
C 277 R289 266 A289 255 D289 0
O 279 R290 268 A290 256 D290 0
N 281 R291 270 A291 254 D291 0
N 281 R292 270 A292 291 D292 0
C 279 R293 268 A293 290 D293 0
C 280 R294 268 A294 256 D294 0
C 282 R295 269 A295 256 D295 0
H 275 R296 265 A296 288 D296 0
H 276 R297 270 A297 254 D297 0
H 277 R298 266 A298 289 D298 0
H 278 R299 267 A299 255 D299 0
H 280 R300 268 A300 294 D300 0
H 282 R301 269 A301 295 D301 0
H 282 R302 269 A302 295 D302 0
Zn 290 R303 279 A303 268 D303 0
C 293 R304 279 A304 268 D304 0
C 291 R305 281 A305 270 D305 0
C 292 R306 281 A306 270 D306 0
C 292 R307 281 A307 306 D307 0
C 295 R308 282 A308 269 D308 0
H 288 R309 275 A309 265 D309 0
H 289 R310 277 A310 266 D310 0
H 293 R311 279 A311 304 D311 0
H 294 R312 280 A312 268 D312 0
H 295 R313 282 A313 308 D313 0
H 295 R314 282 A314 308 D314 0
O 303 R315 290 A315 279 D315 0
C 305 R316 291 A316 281 D316 0
C 306 R317 292 A317 281 D317 0
C 307 R318 292 A318 281 D318 0
N 303 R319 290 A319 315 D319 0
C 308 R320 295 A320 282 D320 0
H 304 R321 293 A321 279 D321 0
H 307 R322 292 A322 318 D322 0
H 307 R323 292 A323 318 D323 0
H 308 R324 295 A324 320 D324 0
H 308 R325 295 A325 320 D325 0
C 315 R326 303 A326 290 D326 0
C 316 R327 305 A327 291 D327 0
C 317 R328 306 A328 292 D328 0
C 318 R329 307 A329 292 D329 0
C 319 R330 303 A330 290 D330 0
C 319 R331 303 A331 330 D331 0
H 316 R332 305 A332 327 D332 0
H 317 R333 306 A333 328 D333 0
H 318 R334 307 A334 329 D334 0
H 318 R335 307 A335 329 D335 0
H 320 R336 308 A336 295 D336 0
H 320 R337 308 A337 336 D337 0
H 320 R338 308 A338 336 D338 0
H 315 R339 303 A339 326 D339 0
C 326 R340 315 A340 303 D340 0
C 326 R341 315 A341 340 D341 0
C 329 R342 318 A342 307 D342 0
N 330 R343 319 A343 303 D343 0
C 331 R344 319 A344 303 D344 0
C 331 R345 319 A345 344 D345 0
H 327 R346 316 A346 305 D346 0
H 328 R347 317 A347 306 D347 0
H 329 R348 318 A348 342 D348 0
H 329 R349 318 A349 342 D349 0
C 340 R350 326 A350 315 D350 0
C 341 R351 326 A351 315 D351 0
C 344 R352 331 A352 319 D352 0
C 345 R353 331 A353 319 D353 0
C 343 R354 330 A354 319 D354 0
H 340 R355 326 A355 350 D355 0
H 342 R356 329 A356 318 D356 0
H 342 R357 329 A357 356 D357 0
H 342 R358 329 A358 356 D358 0
H 344 R359 331 A359 352 D359 0
C 350 R360 340 A360 326 D360 0
C 352 R361 344 A361 331 D361 0
C 354 R362 343 A362 330 D362 0
H 350 R363 340 A363 360 D363 0
H 351 R364 341 A364 326 D364 0
H 352 R365 344 A365 361 D365 0
H 353 R366 345 A366 331 D366 0
H 354 R367 343 A367 362 D367 0
H 354 R368 343 A368 362 D368 0
C 362 R369 354 A369 343 D369 0
H 360 R370 350 A370 340 D370 0
H 361 R371 352 A371 344 D371 0
H 362 R372 354 A372 369 D372 0
H 362 R373 354 A373 369 D373 0
C 369 R374 362 A374 354 D374 0
H 369 R375 362 A375 374 D375 0
H 369 R376 362 A376 374 D376 0
H 374 R377 369 A377 362 D377 0
H 374 R378 369 A378 377 D378 0
H 374 R379 369 A379 377 D379 0
Variables:
R2 1.95313
R3 1.9501
R4 2.01509
R5 2.01339
R6 1.31672
R7 1.31509
R8 1.33483
R9 1.3954
R10 1.33357
R11 1.39835
R12 1.35765
R13 1.41688
R14 1.41438
R15 1.40624
R16 1.41689
R17 1.39422
R18 1.38664
R19 1.3637
R20 1.47355
R21 1.39411
R22 1.39485
R23 2.51178
R24 1.37638
R25 1.39819
R26 1.47402
R27 1.38088
R28 1.38968
R29 1.37727
R30 1.39241
R31 1.46712
R32 1.41467
R33 1.39845
R34 1.3714
R35 1.38622
R36 1.4635
R37 0.92902
R38 0.93001
R39 0.93006
R40 0.92993
R41 1.33239
R42 1.36486
R43 1.37486
R44 1.38253
R45 1.39886
R46 1.51164
R47 1.31777
R48 1.41688
R49 1.37602
R50 1.39795
R51 1.51542
R52 0.92913
R53 0.92991
R54 0.92966
R55 0.93032
R56 0.93086
R57 0.93016
R58 0.97003
R59 0.96935
R60 0.92991
R61 0.93102
R62 0.92935
R63 0.96977
R64 0.96941
R65 1.39765
R66 1.39316
R67 1.46326
R68 1.52984
R69 2.01339
R70 1.37558
R71 1.4802
R72 0.93093
R73 0.93026
R74 0.93005
R75 0.97056
R76 0.97031
R77 0.92975
R78 0.93067
R79 0.93011
R80 0.97113
R81 0.9692
R82 25.31584
R83 1.39411
R84 1.38489
R85 1.51579
R86 1.51142
R87 1.95025
R88 2.01592
R89 1.52266
R90 0.96918
R91 0.96937
R92 0.96975
R93 0.96999
R94 0.92986
R95 0.96944
R96 0.9696
R97 1.3708
R98 1.37547
R99 1.48134
R100 1.31509
R101 1.39582
R102 1.33457
R103 0.93068
R104 0.93077
R105 0.96979
R106 0.97082
R107 0.96001
R108 0.96001
R109 0.96047
R110 0.96024
R111 0.95976
R112 0.96083
R113 1.52106
R114 1.40411
R115 1.39418
R116 1.38745
R117 1.47264
R118 1.35931
R119 1.41678
R120 0.93113
R121 0.93061
R122 0.97
R123 0.96865
R124 1.38121
R125 1.38877
R126 1.37727
R127 1.39386
R128 1.41604
R129 1.38986
R130 1.47235
R131 1.46577
R132 0.95994
R133 0.96037
R134 0.9599
R135 0.93075
R136 0.93092
R137 1.3822
R138 1.39835
R139 1.31544
R140 1.33361
R141 1.35892
R142 1.40594
R143 1.38184
R144 1.5119
R145 0.92967
R146 0.92946
R147 0.93086
R148 0.92965
R149 0.92989
R150 0.97003
R151 0.9695
R152 1.9501
R153 1.3807
R154 1.39567
R155 1.39521
R156 1.46537
R157 1.5301
R158 0.93064
R159 0.93053
R160 0.93052
R161 0.92988
R162 0.96965
R163 0.97071
R164 1.95313
R165 1.39471
R166 1.39212
R167 1.51164
R168 2.01341
R169 1.5115
R170 0.92931
R171 0.9701
R172 0.97
R173 0.97022
R174 0.9703
R175 1.31568
R176 1.37727
R177 1.37266
R178 1.53123
R179 1.33151
R180 1.39797
R181 0.93171
R182 0.93158
R183 0.96923
R184 0.97031
R185 0.96001
R186 0.96049
R187 0.95956
R188 1.41686
R189 1.41534
R190 1.51037
R191 1.36475
R192 1.47401
R193 1.39467
R194 1.3956
R195 0.92949
R196 0.93091
R197 0.97022
R198 0.96949
R199 1.37558
R200 1.39819
R201 1.47402
R202 1.41467
R203 1.39898
R204 1.36988
R205 1.38577
R206 1.46197
R207 0.93094
R208 0.96001
R209 0.96081
R210 0.95959
R211 0.92997
R212 1.33151
R213 1.36446
R214 1.37494
R215 1.31642
R216 1.41662
R217 1.37561
R218 1.39935
R219 1.51473
R220 0.93051
R221 0.92991
R222 0.92991
R223 0.92893
R224 0.93007
R225 0.97136
R226 0.96964
R227 1.39755
R228 1.39316
R229 1.46217
R230 2.01369
R231 1.37559
R232 1.48071
R233 0.92905
R234 0.93038
R235 0.9304
R236 0.92988
R237 0.97046
R238 0.97001
R239 1.39474
R240 1.3855
R241 1.51579
R242 1.94956
R243 2.01592
R244 1.52156
R245 0.97078
R246 0.96894
R247 0.92955
R248 0.97021
R249 0.96998
R250 18.45908
R251 1.3702
R252 1.37547
R253 1.4821
R254 1.31417
R255 1.39609
R256 1.33388
R257 0.93066
R258 0.93077
R259 0.96912
R260 0.97007
R261 0.95978
R262 0.96053
R263 0.96083
R264 1.52106
R265 1.4054
R266 1.39418
R267 1.38796
R268 1.47235
R269 1.35907
R270 1.41689
R271 0.92997
R272 0.9305
R273 0.97081
R274 0.96942
R275 1.38199
R276 1.38839
R277 1.37727
R278 1.39333
R279 1.41741
R280 1.38949
R281 1.47264
R282 1.46625
R283 0.96107
R284 0.96035
R285 0.9591
R286 0.92989
R287 0.93014
R288 1.38305
R289 1.39914
R290 1.31509
R291 1.33361
R292 1.35833
R293 1.40624
R294 1.38244
R295 1.51197
R296 0.93025
R297 0.93074
R298 0.93001
R299 0.93044
R300 0.9304
R301 0.96916
R302 0.97056
R303 1.9501
R304 1.38088
R305 1.39524
R306 1.39533
R307 1.46625
R308 1.53123
R309 0.92988
R310 0.93043
R311 0.93138
R312 0.93026
R313 0.9693
R314 0.96985
R315 1.9534
R316 1.39471
R317 1.39343
R318 1.51164
R319 2.01369
R320 1.51037
R321 0.93012
R322 0.97003
R323 0.96935
R324 0.97022
R325 0.96899
R326 1.31777
R327 1.37727
R328 1.37445
R329 1.5301
R330 1.33239
R331 1.39793
R332 0.92964
R333 0.92915
R334 0.96958
R335 0.97191
R336 0.9602
R337 0.96022
R338 0.95918
R339 2.86947
R340 1.41649
R341 1.41438
R342 1.51044
R343 1.36456
R344 1.39474
R345 1.39485
R346 0.92946
R347 0.92908
R348 0.97022
R349 0.96949
R350 1.37584
R351 1.39871
R352 1.37
R353 1.38709
R354 1.4635
R355 0.92998
R356 0.96104
R357 0.96001
R358 0.96044
R359 0.93068
R360 1.37581
R361 1.39865
R362 1.51579
R363 0.92913
R364 0.92896
R365 0.93021
R366 0.93007
R367 0.97129
R368 0.96964
R369 1.48148
R370 0.93039
R371 0.92999
R372 0.97046
R373 0.97001
R374 1.52193
R375 0.96941
R376 0.9702
R377 0.96024
R378 0.95897
R379 0.96064
A3 111.38578
A4 109.47261
A5 102.79345
A6 120.85582
A7 121.52231
A8 123.2937
A9 125.67211
A10 122.49189
A11 126.57003
A12 111.67163
A13 122.61169
A14 120.98942
A15 123.40723
A16 120.19002
A17 130.06841
A18 109.21858
A19 111.62665
A20 122.71865
A21 130.25025
A22 108.77594
A23 89.96997
A24 121.72237
A25 120.36411
A26 121.69858
A27 121.74676
A28 120.90856
A29 116.97233
A30 122.65481
A31 128.03071
A32 121.68304
A33 117.85918
A34 116.89842
A35 121.90893
A36 125.73434
A37 119.18437
A38 119.06197
A39 121.56351
A40 121.58213
A41 122.78108
A42 125.45002
A43 121.08045
A44 121.11327
A45 121.59177
A46 112.55422
A47 120.9355
A48 116.40846
A49 121.45912
A50 121.85432
A51 111.99499
A52 119.42692
A53 119.29742
A54 119.42665
A55 119.26748
A56 119.22291
A57 122.08937
A58 109.11929
A59 109.07886
A60 119.27823
A61 119.02775
A62 121.73678
A63 109.11786
A64 109.16185
A65 106.27286
A66 107.24334
A67 125.71346
A68 111.46106
A69 122.46025
A70 121.70583
A71 114.48865
A72 120.53145
A73 120.79023
A74 118.92956
A75 109.32565
A76 109.29144
A77 119.09668
A78 120.46898
A79 119.10767
A80 108.6222
A81 108.69488
A82 131.94562
A83 130.27077
A84 132.03139
A85 111.9989
A86 113.05698
A87 110.07556
A88 120.52818
A89 113.32538
A90 109.19854
A91 109.16396
A92 109.03573
A93 108.98501
A94 119.44192
A95 108.94021
A96 108.90251
A97 116.88493
A98 116.66941
A99 114.4825
A100 121.55114
A101 125.63617
A102 123.25245
A103 121.57282
A104 121.69793
A105 108.67461
A106 108.57949
A107 109.43069
A108 109.49867
A109 109.45367
A110 109.41777
A111 109.44329
A112 109.42992
A113 113.27851
A114 123.39251
A115 130.10668
A116 109.09574
A117 123.21812
A118 111.66979
A119 120.14983
A120 119.06691
A121 119.12665
A122 108.78336
A123 108.93781
A124 121.80229
A125 120.88558
A126 116.99541
A127 122.47314
A128 120.73056
A129 118.17318
A130 120.75846
A131 128.04677
A132 109.42519
A133 109.42523
A134 109.60971
A135 119.20052
A136 121.47495
A137 121.04164
A138 121.58126
A139 120.2271
A140 123.23736
A141 125.03233
A142 116.37871
A143 121.29731
A144 112.53221
A145 119.60062
A146 119.41703
A147 119.22291
A148 122.00264
A149 119.35369
A150 109.12574
A151 109.1121
A152 121.54916
A153 121.783
A154 105.96124
A155 107.22538
A156 128.12849
A157 111.43257
A158 120.83624
A159 118.93837
A160 119.04961
A161 120.75937
A162 109.42523
A163 109.32183
A164 111.38578
A165 130.13469
A166 131.48461
A167 112.58875
A168 110.02632
A169 113.12562
A170 119.47234
A171 109.0828
A172 109.08982
A173 108.9884
A174 108.94686
A175 120.79792
A176 117.00237
A177 116.06731
A178 111.38578
A179 122.45673
A180 126.58842
A181 121.50132
A182 121.99412
A183 109.26783
A184 109.29144
A185 109.46333
A186 109.38879
A187 109.47792
A188 122.77098
A189 120.92094
A190 113.04731
A191 111.68635
A192 122.83595
A193 130.29374
A194 108.75475
A195 119.20509
A196 118.90197
A197 108.88686
A198 108.98104
A199 121.79618
A200 120.36605
A201 121.69752
A202 121.74612
A203 117.75858
A204 116.97879
A205 121.85574
A206 125.84154
A207 119.08311
A208 109.4033
A209 109.51061
A210 109.4759
A211 121.52432
A212 122.7811
A213 125.42475
A214 121.1336
A215 120.91713
A216 116.34036
A217 121.46226
A218 121.83129
A219 112.05634
A220 119.30366
A221 119.29742
A222 119.31115
A223 119.1673
A224 121.64401
A225 109.13513
A226 109.20637
A227 106.33293
A228 107.21994
A229 125.77775
A230 122.49369
A231 121.80647
A232 114.52268
A233 120.49376
A234 119.04882
A235 120.62641
A236 119.25767
A237 108.68827
A238 108.60918
A239 130.38429
A240 132.04516
A241 111.98924
A242 110.10189
A243 120.53658
A244 113.36436
A245 109.23682
A246 109.22001
A247 119.38695
A248 108.91658
A249 108.8474
A250 116.80203
A251 116.92263
A252 116.68271
A253 114.45986
A254 121.57364
A255 125.60753
A256 123.29333
A257 121.45774
A258 121.6846
A259 108.71789
A260 108.58093
A261 109.53069
A262 109.48113
A263 109.4127
A264 113.25803
A265 123.36756
A266 130.14391
A267 109.06989
A268 123.21518
A269 111.72815
A270 120.20768
A271 119.06861
A272 119.07224
A273 108.83765
A274 108.95262
A275 121.73054
A276 120.89423
A277 116.99541
A278 122.51013
A279 120.71929
A280 118.22215
A281 120.73512
A282 128.09081
A283 109.44796
A284 109.48406
A285 109.55654
A286 119.20681
A287 121.44162
A288 121.1019
A289 121.55917
A290 120.187
A291 123.21768
A292 125.05497
A293 116.40262
A294 121.29463
A295 112.52813
A296 119.47525
A297 119.31616
A298 119.24873
A299 121.9963
A300 119.3087
A301 109.10125
A302 109.03226
A303 121.52231
A304 121.74676
A305 105.97773
A306 107.25135
A307 128.11229
A308 111.33695
A309 120.73998
A310 118.97446
A311 119.06818
A312 120.67059
A313 109.36751
A314 109.32634
A315 111.39965
A316 130.15172
A317 131.46061
A318 112.57147
A319 110.06575
A320 113.04731
A321 119.38282
A322 109.11663
A323 109.06363
A324 108.88686
A325 109.02304
A326 120.7745
A327 117.00237
A328 115.96595
A329 111.44693
A330 122.4847
A331 126.50277
A332 121.45094
A333 122.04224
A334 109.33006
A335 109.38321
A336 109.46153
A337 109.47477
A338 109.55661
A339 163.2481
A340 122.68369
A341 120.95278
A342 113.09826
A343 111.59175
A344 130.35673
A345 108.72066
A346 119.24009
A347 118.88181
A348 108.937
A349 108.91192
A350 121.79112
A351 120.39682
A352 116.94975
A353 121.88624
A354 125.73723
A355 119.14329
A356 109.48119
A357 109.49912
A358 109.4439
A359 121.52161
A360 121.04994
A361 121.87489
A362 111.9794
A363 119.45982
A364 119.32644
A365 119.05048
A366 121.68104
A367 109.11907
A368 109.20487
A369 114.46626
A370 120.48491
A371 119.18269
A372 108.71419
A373 108.61868
A374 113.27514
A375 108.90789
A376 108.88943
A377 109.38224
A378 109.49055
A379 109.41549
D4 -112.92455
D5 117.80348
D6 -63.76603
D7 -60.2727
D8 161.80278
D9 -151.0349
D10 39.77347
D11 -152.22306
D12 -155.5088
D13 17.43311
D14 -178.91308
D15 14.00967
D16 -179.29108
D17 -24.01145
D18 178.46371
D19 -157.28542
D20 -175.86489
D21 -24.94068
D22 -179.5215
D23 -177.63327
D24 -176.94459
D25 176.96884
D26 -175.79175
D27 -178.02021
D28 178.52818
D29 177.26445
D30 -177.66056
D31 -173.35634
D32 -128.0914
D33 175.82569
D34 -179.97373
D35 -179.60383
D36 -168.69617
D37 179.89772
D38 -179.98661
D39 -179.96062
D40 -179.927
D41 128.1186
D42 175.29904
D43 -0.99461
D44 -1.53985
D45 0.78607
D46 99.15458
D47 -1.22842
D48 179.03837
D49 -176.99392
D50 -0.04751
D51 73.84225
D52 179.9305
D53 -179.01053
D54 179.91225
D55 -179.5601
D56 179.99856
D57 179.56063
D58 121.20493
D59 -121.21017
D60 -179.92021
D61 179.92072
D62 179.54116
D63 -121.1142
D64 121.11684
D65 176.13291
D66 -176.41233
D67 169.34772
D68 166.73486
D69 157.04368
D70 -2.0757
D71 -174.87781
D72 179.87738
D73 -178.88868
D74 179.66237
D75 121.05403
D76 -120.95445
D77 -179.92328
D78 -179.99854
D79 -179.73022
D80 121.51776
D81 -121.7834
D82 -26.85034
D83 -179.21484
D84 -179.5602
D85 -73.80018
D86 -72.59289
D87 -158.52461
D88 -119.20751
D89 169.98533
D90 121.10612
D91 -121.08011
D92 -121.31165
D93 121.22391
D94 -178.96732
D95 -121.37089
D96 121.3197
D97 179.91204
D98 -179.07774
D99 175.06117
D100 173.6039
D101 -129.59964
D102 -150.93368
D103 -179.95299
D104 179.94809
D105 -121.69953
D106 121.5044
D107 179.99513
D108 119.94659
D109 -120.01399
D110 179.93497
D111 -120.02184
D112 120.0213
D113 -169.99024
D114 -13.98539
D115 24.15045
D116 -178.58921
D117 -25.11003
D118 -179.39958
D119 179.26164
D120 -179.83885
D121 -179.91155
D122 121.28159
D123 -121.54113
D124 178.00448
D125 -178.52661
D126 -177.34503
D127 177.76331
D128 121.30003
D129 -175.38097
D130 175.19645
D131 173.3365
D132 -179.98529
D133 119.86
D134 -120.10922
D135 179.93109
D136 179.89726
D137 1.59237
D138 -0.78463
D139 3.34216
D140 -121.30794
D141 -179.28126
D142 -179.42724
D143 175.82542
D144 -99.12522
D145 179.98193
D146 179.44732
D147 179.96187
D148 -179.48616
D149 -179.93337
D150 -121.23812
D151 121.08323
D152 -165.30039
D153 1.40031
D154 -179.03205
D155 179.50764
D156 -173.44362
D157 -166.69864
D158 178.91338
D159 -179.60672
D160 179.86954
D161 179.37013
D162 -121.11093
D163 120.87938
D164 -60.30861
D165 -179.06297
D166 177.79259
D167 99.1227
D168 -113.31102
D169 72.52437
D170 178.38884
D171 121.27686
D172 -121.22917
D173 121.38911
D174 -121.27024
D175 -63.7115
D176 177.23961
D177 -178.45672
D178 166.75613
D179 158.56224
D180 -152.35595
D181 -179.97904
D182 179.80801
D183 120.93546
D184 -120.9598
D185 -179.99755
D186 -119.96718
D187 120.09765
D188 17.37772
D189 -178.85593
D190 -72.65065
D191 -157.34089
D192 -175.88599
D193 -24.79786
D194 -179.67026
D195 -179.2486
D196 -179.80254
D197 -121.26552
D198 121.35431
D199 -176.8869
D200 176.93829
D201 -175.80627
D202 -128.02775
D203 175.75181
D204 179.9259
D205 -179.64647
D206 -168.64718
D207 179.9178
D208 -179.92353
D209 119.98149
D210 -119.994
D211 -179.98725
D212 128.10908
D213 175.28727
D214 -1.03574
D215 -1.30143
D216 178.97892
D217 -176.92298
D218 -0.00547
D219 73.7435
D220 179.95503
D221 -179.02445
D222 -179.9204
D223 179.81947
D224 179.5663
D225 -121.10023
D226 121.23182
D227 176.06917
D228 -176.40118
D229 169.37526
D230 157.14565
D231 -1.93502
D232 -174.88388
D233 179.90728
D234 179.82331
D235 -179.91224
D236 -179.69642
D237 121.5926
D238 -121.67038
D239 -179.24322
D240 -179.48796
D241 -73.81769
D242 -158.56712
D243 -119.2089
D244 170.03099
D245 121.11861
D246 -121.17829
D247 -179.02439
D248 -121.42683
D249 121.33234
D250 80.68716
D251 179.96881
D252 -179.08958
D253 175.01268
D254 173.58355
D255 -129.53628
D256 -151.00762
D257 -179.97767
D258 179.91431
D259 -121.69632
D260 121.47482
D261 179.97183
D262 -120.08246
D263 120.02981
D264 -169.9916
D265 -13.99249
D266 24.12001
D267 -178.60938
D268 -25.09417
D269 -179.46275
D270 179.29109
D271 -179.98103
D272 -179.91332
D273 121.30058
D274 -121.49084
D275 177.95742
D276 -178.55224
D277 -177.32796
D278 177.68499
D279 121.22771
D280 -175.24382
D281 175.26019
D282 173.32736
D283 179.98258
D284 119.91801
D285 -120.0139
D286 -179.95719
D287 179.87553
D288 1.6457
D289 -0.76957
D290 3.3703
D291 -121.30873
D292 -179.36566
D293 -179.37644
D294 175.88155
D295 -99.04024
D296 179.82159
D297 179.46699
D298 179.92464
D299 -179.42286
D300 179.8322
D301 -121.3136
D302 121.08586
D303 -165.32127
D304 1.33411
D305 -179.1043
D306 179.52459
D307 -173.39214
D308 -166.75305
D309 178.78676
D310 -179.62938
D311 179.98851
D312 179.3246
D313 -120.9288
D314 120.98364
D315 -60.23158
D316 -179.08116
D317 177.81204
D318 99.09553
D319 -113.35137
D320 72.63105
D321 178.4098
D322 121.21442
D323 -121.2109
D324 121.26552
D325 -121.38507
D326 -63.79142
D327 177.28251
D328 -178.40357
D329 166.70704
D330 158.53207
D331 -152.2868
D332 -179.99517
D333 179.81651
D334 121.09825
D335 -120.92303
D336 179.9295
D337 -119.8916
D338 119.99301
D339 -93.03266
D340 17.4391
D341 -178.92146
D342 -72.58518
D343 -157.32992
D344 -24.88779
D345 -179.53091
D346 -179.30672
D347 -179.8854
D348 -121.33374
D349 121.29676
D350 -176.97831
D351 176.97722
D352 -179.96327
D353 -179.65306
D354 -168.70118
D355 179.94256
D356 179.96145
D357 119.98786
D358 -120.03904
D359 179.96651
D360 -0.95428
D361 -0.04385
D362 73.81482
D363 179.90315
D364 -179.02992
D365 179.93891
D366 179.50849
D367 -121.01027
D368 121.21024
D369 -174.90385
D370 179.88364
D371 -179.68843
D372 121.57758
D373 -121.66599
D374 170.07296
D375 -121.44306
D376 121.32792
D377 179.95305
D378 -119.98752
D379 119.93396
Leave Link 101 at Fri Oct 31 21:27:38 2008,
MaxMem= 78643200 cpu: 1.0
(Enter e:\programs\g98\l202.exe)
Stoichiometry C170H174N20O10Zn5
Framework group C1[X(C170H174N20O10Zn5)]
Deg. of freedom 1131
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
..
9.261603
No pseudopotential on this center.
377 1
33.950554
-1.865967 12.772608
No pseudopotential on this center.
378 1
31.150524
-2.830987 12.787726
No pseudopotential on this center.
379 1
31.760564
-0.072682 11.892651
No pseudopotential on this center.
===================================================================================================================================
There are 2238 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
2238 basis functions 3717 primitive gaussians
737 alpha electrons 737 beta electrons
nuclear repulsion energy 65866.0774363464 Hartrees.
Leave Link 301 at Fri Oct 31 21:27:38 2008,
MaxMem= 78643200 cpu: 0.0
(Enter e:\programs\g98\l302.exe)
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 478731 NPrTT= 1571887 LenC2= 144251 LenP2D= 273032.
LDataN: DoStor=F MaxTD1= 5 Len= 102
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 2238 RedAO= T NBF= 2238
NBsUse= 2238 1.00D-04 NBFU= 2238
Leave Link 302 at Fri Oct 31 21:32:10 2008,
MaxMem= 78643200 cpu: 272.0
(Enter e:\programs\g98\l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 31 21:32:14 2008,
MaxMem= 78643200 cpu: 3.0
(Enter e:\programs\g98\l401.exe)
Projected Huckel Guess.
Leave Link 401 at Fri Oct 31 21:36:26 2008,
MaxMem= 78643200 cpu: 252.0
(Enter e:\programs\g98\l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-04 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
Virtual orbitals will be shifted by 0.200 hartree.
Integral symmetry usage will be decided dynamically.
IEnd= 16448346 IEndB= 16448346 NGot= 78643200 MDV= 67254831
LenX= 67254831
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1
DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.743642933536051D+05
DIIS: error= 7.99D-01 at cycle 1.
T= 3000. Gap= 0.003 NK=0 IS= 1 IE= 2238
NO(<0.9)= 5 NV(>0.1)= 7 735.05e < EF 1.95e >EF
Err=9.2D-11
writwa
-= This is automatically added to each message by the mailing script
=-Jean-Christophe Poully