1----- GAMESS execution script 'rungms' ----- 2This job is running on host salinger 3under operating system Linux at Mon Jan 21 17:07:31 EST 2019 4Available scratch disk space (Kbyte units) at beginning of the job is 5Filesystem 1K-blocks Used Available Use% Mounted on 6/dev/mapper/fedora_localhost--live-home 418917280 116249952 281317748 30% /home 7GAMESS temporary binary files will be written to /home/cbennett/Scratch/gamess 8GAMESS supplementary output files will be written to /home/cbennett/Local/src/qmcpack/tests/converter/test_aldet6 9Copying input file aldet6.inp to your run's scratch directory... 10cp aldet6.inp /home/cbennett/Scratch/gamess/aldet6.F05 11unset echo 12/home/cbennett/Local/src/gamess/ddikick.x /home/cbennett/Local/src/gamess/gamess.00.x aldet6 -ddi 1 1 salinger -scr /home/cbennett/Scratch/gamess 13 14 Distributed Data Interface kickoff program. 15 Initiating 1 compute processes on 1 nodes to run the following command: 16 /home/cbennett/Local/src/gamess/gamess.00.x aldet6 17 18 ****************************************************** 19 * GAMESS VERSION = 14 FEB 2018 (R1) * 20 * FROM IOWA STATE UNIVERSITY * 21 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 22 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 23 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 24 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 25 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 26 **************** 64 BIT LINUX VERSION **************** 27 28 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 29 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 30 CONTRIBUTIONS TO THE CODE: 31 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 32 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 33 BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, 34 CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, 35 DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, 36 KURT GLAESEMANN, ANASTASIA GUININA, 37 DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, 38 TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, 39 MIKE PAK, BUU PHAM, 40 SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, 41 TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, 42 PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV 43 44 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 45 IOWA STATE UNIVERSITY: 46 JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 47 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 48 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 49 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 50 UNIVERSITY OF AARHUS: FRANK JENSEN 51 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 52 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 53 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 54 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 55 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 56 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 57 MIE UNIVERSITY: HIROAKI UMEDA 58 NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA 59 MICHIGAN STATE UNIVERSITY: 60 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 61 WEI LI, PIOTR PIECUCH 62 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 63 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 64 OLIVIER QUINET, BENOIT CHAMPAGNE 65 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 66 INSTITUTE FOR MOLECULAR SCIENCE: 67 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 68 UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN 69 KYUSHU UNIVERSITY: 70 HARUYUKI NAKANO, 71 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 72 HIROTOSHI MORI AND EISAKU MIYOSHI 73 PENNSYLVANIA STATE UNIVERSITY: 74 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 75 SHARON HAMMES-SCHIFFER 76 WASEDA UNIVERSITY: 77 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 78 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, 79 YUYA NAKAJIMA, HIROMI NAKAI 80 NANJING UNIVERSITY: SHUHUA LI 81 UNIVERSITY OF NEBRASKA: 82 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 83 UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE 84 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 85 MARIA BARYSZ 86 UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN 87 TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA 88 NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE 89 MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV 90 91 EXECUTION OF GAMESS BEGUN Mon Jan 21 17:07:31 2019 92 93 ECHO OF THE FIRST FEW INPUT CARDS - 94 INPUT CARD> $SYSTEM MWORDS=200 MEMDDI=100 $END 95 INPUT CARD> $BASIS GBASIS=dzv $END 96 INPUT CARD> $CONTRL SCFTYP=mcscf ispher=1 units=bohr $END 97 INPUT CARD> $mcscf cistep=aldet fullnr=.true. $end 98 INPUT CARD> $DET ncore=18 nact=6 nels=6 nstate=1 $end 99 INPUT CARD> $guess guess=hcore norder=1 100 INPUT CARD> iorder(18)=19,18 $end 101 INPUT CARD> 102 INPUT CARD> $DATA 103 INPUT CARD>benzene 104 INPUT CARD>dnh 2 105 INPUT CARD> 106 INPUT CARD>H 1.0 0.000 4.685 0.000 107 INPUT CARD>H 1.0 4.057 2.342 0.000 108 INPUT CARD>C 6.0 0.000 2.638 0.000 109 INPUT CARD>C 6.0 2.285 1.319 0.000 110 INPUT CARD> $END 111 INPUT CARD> 112 200000000 WORDS OF MEMORY AVAILABLE 113 114 BASIS OPTIONS 115 ------------- 116 GBASIS=DZV IGAUSS= 0 POLAR=NONE 117 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 118 NPFUNC= 0 DIFFS= F BASNAM= 119 120 121 RUN TITLE 122 --------- 123 benzene 124 125 THE POINT GROUP OF THE MOLECULE IS DNH 126 THE ORDER OF THE PRINCIPAL AXIS IS 2 127 128 ATOM ATOMIC COORDINATES (BOHR) 129 CHARGE X Y Z 130 H 1.0 -0.0000000000 -4.6850000000 0.0000000000 131 H 1.0 0.0000000000 4.6850000000 0.0000000000 132 H 1.0 -4.0570000000 -2.3420000000 0.0000000000 133 H 1.0 4.0570000000 -2.3420000000 0.0000000000 134 H 1.0 -4.0570000000 2.3420000000 0.0000000000 135 H 1.0 4.0570000000 2.3420000000 0.0000000000 136 C 6.0 -0.0000000000 -2.6380000000 0.0000000000 137 C 6.0 0.0000000000 2.6380000000 0.0000000000 138 C 6.0 -2.2850000000 -1.3190000000 0.0000000000 139 C 6.0 2.2850000000 -1.3190000000 0.0000000000 140 C 6.0 -2.2850000000 1.3190000000 0.0000000000 141 C 6.0 2.2850000000 1.3190000000 0.0000000000 142 143 INTERNUCLEAR DISTANCES (ANGS.) 144 ------------------------------ 145 146 1 H 2 H 3 H 4 H 5 H 147 148 1 H 0.0000000 4.9583908 2.4791769 * 2.4791769 * 4.2937762 149 2 H 4.9583908 0.0000000 4.2937762 4.2937762 2.4791769 * 150 3 H 2.4791769 * 4.2937762 0.0000000 4.2937442 2.4786662 * 151 4 H 2.4791769 * 4.2937762 4.2937442 0.0000000 4.9578247 152 5 H 4.2937762 2.4791769 * 2.4786662 * 4.9578247 0.0000000 153 6 H 4.2937762 2.4791769 * 4.9578247 2.4786662 * 4.2937442 154 7 C 1.0832258 * 3.8751650 2.1525786 * 2.1525786 * 3.3990999 155 8 C 3.8751650 1.0832258 * 3.3990999 3.3990999 2.1525786 * 156 9 C 2.1528594 * 3.3994950 1.0827480 * 3.3994230 2.1523210 * 157 10 C 2.1528594 * 3.3994950 3.3994230 1.0827480 * 3.8750767 158 11 C 3.3994950 2.1528594 * 2.1523210 * 3.8750767 1.0827480 * 159 12 C 3.3994950 2.1528594 * 3.8750767 2.1523210 * 3.3994230 160 161 6 H 7 C 8 C 9 C 10 C 162 163 1 H 4.2937762 1.0832258 * 3.8751650 2.1528594 * 2.1528594 * 164 2 H 2.4791769 * 3.8751650 1.0832258 * 3.3994950 3.3994950 165 3 H 4.9578247 2.1525786 * 3.3990999 1.0827480 * 3.3994230 166 4 H 2.4786662 * 2.1525786 * 3.3990999 3.3994230 1.0827480 * 167 5 H 4.2937442 3.3990999 2.1525786 * 2.1523210 * 3.8750767 168 6 H 0.0000000 3.3990999 2.1525786 * 3.8750767 2.1523210 * 169 7 C 3.3990999 0.0000000 2.7919392 * 1.3961644 * 1.3961644 * 170 8 C 2.1525786 * 2.7919392 * 0.0000000 2.4180027 * 2.4180027 * 171 9 C 3.8750767 1.3961644 * 2.4180027 * 0.0000000 2.4183400 * 172 10 C 2.1523210 * 1.3961644 * 2.4180027 * 2.4183400 * 0.0000000 173 11 C 3.3994230 2.4180027 * 1.3961644 * 1.3959696 * 2.7923287 * 174 12 C 1.0827480 * 2.4180027 * 1.3961644 * 2.7923287 * 1.3959696 * 175 176 11 C 12 C 177 178 1 H 3.3994950 3.3994950 179 2 H 2.1528594 * 2.1528594 * 180 3 H 2.1523210 * 3.8750767 181 4 H 3.8750767 2.1523210 * 182 5 H 1.0827480 * 3.3994230 183 6 H 3.3994230 1.0827480 * 184 7 C 2.4180027 * 2.4180027 * 185 8 C 1.3961644 * 1.3961644 * 186 9 C 1.3959696 * 2.7923287 * 187 10 C 2.7923287 * 1.3959696 * 188 11 C 0.0000000 2.4183400 * 189 12 C 2.4183400 * 0.0000000 190 191 * ... LESS THAN 3.000 192 193 194 ATOMIC BASIS SET 195 ---------------- 196 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 197 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 198 199 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 200 201 H 202 203 3 S 1 19.2384000 0.032827991019 204 3 S 2 2.8987200 0.231203936751 205 3 S 3 0.6534720 0.817225776436 206 207 4 S 4 0.1630642 1.000000000000 208 209 H 210 211 11 S 5 19.2384000 0.032827991019 212 11 S 6 2.8987200 0.231203936751 213 11 S 7 0.6534720 0.817225776436 214 215 12 S 8 0.1630642 1.000000000000 216 217 C 218 219 18 S 9 4233.0000000 0.001219999687 220 18 S 10 634.9000000 0.009341997607 221 18 S 11 146.1000000 0.045451988358 222 18 S 12 42.5000000 0.154656960385 223 18 S 13 14.1900000 0.358865908077 224 18 S 14 5.1480000 0.438631887645 225 18 S 15 1.9670000 0.145917962623 226 227 19 S 16 5.1480000 -0.168366956056 228 19 S 17 0.4962000 1.060090723318 229 230 20 S 18 0.1533000 1.000000000000 231 232 21 P 19 18.1600000 0.018538999809 233 21 P 20 3.9860000 0.115435998814 234 21 P 21 1.1430000 0.386187996031 235 21 P 22 0.3594000 0.640113993421 236 237 22 P 23 0.1146000 1.000000000000 238 239 C 240 241 38 S 24 4233.0000000 0.001219999687 242 38 S 25 634.9000000 0.009341997607 243 38 S 26 146.1000000 0.045451988358 244 38 S 27 42.5000000 0.154656960385 245 38 S 28 14.1900000 0.358865908077 246 38 S 29 5.1480000 0.438631887645 247 38 S 30 1.9670000 0.145917962623 248 249 39 S 31 5.1480000 -0.168366956056 250 39 S 32 0.4962000 1.060090723318 251 252 40 S 33 0.1533000 1.000000000000 253 254 41 P 34 18.1600000 0.018538999809 255 41 P 35 3.9860000 0.115435998814 256 41 P 36 1.1430000 0.386187996031 257 41 P 37 0.3594000 0.640113993421 258 259 42 P 38 0.1146000 1.000000000000 260 261 TOTAL NUMBER OF BASIS SET SHELLS = 42 262 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 66 263 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. 264 THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. 265 NUMBER OF ELECTRONS = 42 266 CHARGE OF MOLECULE = 0 267 SPIN MULTIPLICITY = 1 268 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 269 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 270 TOTAL NUMBER OF ATOMS = 12 271 THE NUCLEAR REPULSION ENERGY IS 203.3666037608 272 273 $CONTRL OPTIONS 274 --------------- 275 SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN 276 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 277 DFTTYP=NONE TDDFT =NONE 278 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE 279 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F 280 ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =BOHR 281 PLTORB= F MOLPLT= F AIMPAC= F FRIEND= 282 NPRINT= 7 IREST = 0 GEOM =INPUT 283 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 284 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 285 286 $SYSTEM OPTIONS 287 --------------- 288 REPLICATED MEMORY= 200000000 WORDS (ON EVERY NODE). 289 DISTRIBUTED MEMDDI= 100 MILLION WORDS IN AGGREGATE, 290 MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 100000000 WORDS/PROCESSOR. 291 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 300000000 WORDS. 292 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 293 PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F 294 MXSEQ2= 300 MXSEQ3= 150 mem10= 0 295 296 ---------------- 297 PROPERTIES INPUT 298 ---------------- 299 300 MOMENTS FIELD POTENTIAL DENSITY 301 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 302 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 303 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 304 IEMINT= 0 IEFINT= 0 IEDINT= 0 305 MORB = 0 306 307 ------------------------------- 308 INTEGRAL TRANSFORMATION OPTIONS 309 ------------------------------- 310 NWORD = 0 311 CUTOFF = 1.0E-09 MPTRAN = 0 312 DIRTRF = F AOINTS =DUP 313 314 ---------------------- 315 MCSCF INPUT PARAMETERS 316 ---------------------- 317 CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F 318 SECULAR EQUATION METHOD CISTEP = ALDET 319 --- GENERAL INPUT OPTIONS: 320 MAXIT = 30 MICIT = 1 ACURCY= 1.000E-05 321 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 322 EKT = F NPUNCH= 2 NWORD = 0 323 REGENERATE CI AFTER CONVERGENCE = NONE 324 DIABATIZATION AFTER CONVERGENCE = F 325 --- INPUT FOR FULLNR CONVERGER: 326 METHOD=DM2 FORS = F DROPC = T 327 LINSER= F FCORE = F NORB = 66 328 329 ---------------------- 330 INTEGRAL INPUT OPTIONS 331 ---------------------- 332 NOPK = 1 NORDER= 0 SCHWRZ= T 333 334 ------------------------------------------ 335 THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 336 ------------------------------------------ 337 338 -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- 339 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS 340 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 66 341 342 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 343 AG = 16 AU = 2 B3U = 11 B3G = 4 B1G = 11 344 B1U = 4 B2U = 16 B2G = 2 345 346 ..... DONE SETTING UP THE RUN ..... 347 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) 348 TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% 349 350 ******************** 351 1 ELECTRON INTEGRALS 352 ******************** 353 TIME TO DO DIPOLE INTEGRALS= 0.01 354 ...... END OF ONE-ELECTRON INTEGRALS ...... 355 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) 356 TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% 357 358 ------------- 359 GUESS OPTIONS 360 ------------- 361 GUESS =HCORE NORB = 0 NORDER= 1 362 MIX = F PRTMO = F PUNMO = F 363 TOLZ = 1.0E-08 TOLE = 1.0E-05 364 SYMDEN= F PURIFY= F 365 366 INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE. 367 368 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 369 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 370 7=AG 8=B3U 9=B2U 10=AG 11=B1G 12=B2U 13=B3U 371 14=AG 15=B1G 16=B3U 17=B2U 18=B1G 19=B1U 20=B2G 372 21=B3G 22=B1U 23=AU 24=B3G 25=AG 26=B3U 27=B2U 373 28=B2U 29=B1G 30=AG 31=AG 374 ...... END OF INITIAL ORBITAL SELECTION ...... 375 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) 376 TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% 377 378 ---------------------- 379 AO INTEGRAL TECHNOLOGY 380 ---------------------- 381 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 382 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 383 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 384 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 385 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 386 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 387 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 388 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 389 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 390 391 -------------------- 392 2 ELECTRON INTEGRALS 393 -------------------- 394 395 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 396 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 397 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90259 WORDS OF MEMORY. 398 SCHWARZ INEQUALITY OVERHEAD: 2211 INTEGRALS, T= 0.01 399 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 400 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 401 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 402 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 403 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 24 404 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 24 405 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 24 406 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 24 407 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 24 408 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 24 409 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 24 410 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 113 411 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 630 412 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 630 413 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 630 414 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 630 415 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 630 416 II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 630 417 II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 1052 418 II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC = 1904 419 II,JST,KST,LST = 21 1 1 1 NREC = 1 INTLOC = 3328 420 II,JST,KST,LST = 22 1 1 1 NREC = 1 INTLOC = 7806 421 II,JST,KST,LST = 23 1 1 1 NREC = 2 INTLOC = 1874 422 II,JST,KST,LST = 24 1 1 1 NREC = 2 INTLOC = 1874 423 II,JST,KST,LST = 25 1 1 1 NREC = 2 INTLOC = 1874 424 II,JST,KST,LST = 26 1 1 1 NREC = 2 INTLOC = 1874 425 II,JST,KST,LST = 27 1 1 1 NREC = 2 INTLOC = 1874 426 II,JST,KST,LST = 28 1 1 1 NREC = 2 INTLOC = 1874 427 II,JST,KST,LST = 29 1 1 1 NREC = 2 INTLOC = 1874 428 II,JST,KST,LST = 30 1 1 1 NREC = 2 INTLOC = 1874 429 II,JST,KST,LST = 31 1 1 1 NREC = 2 INTLOC = 1874 430 II,JST,KST,LST = 32 1 1 1 NREC = 2 INTLOC = 1874 431 II,JST,KST,LST = 33 1 1 1 NREC = 2 INTLOC = 1874 432 II,JST,KST,LST = 34 1 1 1 NREC = 2 INTLOC = 1874 433 II,JST,KST,LST = 35 1 1 1 NREC = 2 INTLOC = 1874 434 II,JST,KST,LST = 36 1 1 1 NREC = 2 INTLOC = 1874 435 II,JST,KST,LST = 37 1 1 1 NREC = 2 INTLOC = 1874 436 II,JST,KST,LST = 38 1 1 1 NREC = 2 INTLOC = 1874 437 II,JST,KST,LST = 39 1 1 1 NREC = 2 INTLOC =11452 438 II,JST,KST,LST = 40 1 1 1 NREC = 3 INTLOC =13033 439 II,JST,KST,LST = 41 1 1 1 NREC = 5 INTLOC = 7131 440 II,JST,KST,LST = 42 1 1 1 NREC = 11 INTLOC =13011 441 SCHWARZ INEQUALITY TEST SKIPPED 8638 INTEGRAL BLOCKS. 442 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 342416 443 23 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 444 ...... END OF TWO-ELECTRON INTEGRALS ..... 445 STEP CPU TIME = 0.26 TOTAL CPU TIME = 0.3 ( 0.0 MIN) 446 TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 96.67% 447 448 ----------------- 449 MCSCF CALCULATION 450 ----------------- 451 452 ----- NUCLEAR ENERGY ----- = 203.3666037608 453 454 -------------------------------------------------- 455 AMES LABORATORY DETERMINANTAL FULL CI 456 PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG 457 -------------------------------------------------- 458 459 THE POINT GROUP = D2H 460 THE STATE SYMMETRY = AG 461 NUMBER OF CORE ORBITALS = 18 462 NUMBER OF ACTIVE ORBITALS = 6 463 NUMBER OF ALPHA ELECTRONS = 21 ( 3 ACTIVE) 464 NUMBER OF BETA ELECTRONS = 21 ( 3 ACTIVE) 465 NUMBER OF OCCUPIED ORBITALS = 24 466 NUMBER OF CI STATES REQUESTED = 1 467 NUMBER OF CI STARTING VECTORS = 1 468 MAX. NO. OF CI EXPANSION VECTORS = 10 469 SIZE OF INITIAL CI GUESS MATRIX = 300 470 MAX. NO. OF CI ITERS/STATE = 100 471 CI DIAGONALIZATION CRITERION = 1.00E-05 472 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. 473 STATE= 1 DM2 WEIGHT= 1.00000 474 475 CORRELATION ENERGY ANALYSIS = F 476 477 SYMMETRIES FOR THE 18 CORE, 6 ACTIVE ARE 478 479 CORE= B2U B1G AG B3U B2U AG AG B3U B2U AG 480 B1G B2U B3U AG B1G B3U B2U B1G 481 482 ACTIVE= B1U B2G B3G B1U AU B3G 483 484 -------------------------------------------- 485 PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION 486 -------------------------------------------- 487 488 NUMBER OF CORE MOLECULAR ORBITALS = 18 489 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 24 490 TOTAL NUMBER OF MOLECULAR ORBITALS = 66 491 TOTAL NUMBER OF ATOMIC ORBITALS = 66 492 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 493 AO INTEGRALS WILL BE READ IN FROM DISK... 494 495 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: 496 # OF WORDS AVAILABLE = 200000000 497 # OF WORDS NEEDED = 3584138 498 499 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... 500 TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 127812 501 ----- FROZEN CORE ENERGY = -412.5655731596 502 ... END OF INTEGRAL TRANSFORMATION ... 503 STEP CPU TIME = 0.27 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 504 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.25% 505 506 -------------------------------------------------- 507 AMES LABORATORY DETERMINANTAL FULL CI 508 PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG 509 -------------------------------------------------- 510 511 THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY AG 512 IN POINT GROUP D2H WITH SZ= 0.0 IS 104 513 THE DETERMINANT FULL CI REQUIRES 177626 WORDS 514 SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... 515 516 CI EIGENVECTORS WILL BE LABELED IN GROUP=D2H 517 PRINTING CI COEFFICIENTS LARGER THAN 5.000E-02 518 519 STATE 1 ENERGY= -207.5505851688 S= 0.00 SZ= 0.00 SPACE SYM=AG 520 521 ALPHA | BETA | CI COEFFICIENT 522--------|--------|--------------- 523 111000 | 111000 | 0.8060527992 524 110100 | 110100 | -0.2452319775 525 101010 | 101010 | -0.2450488550 526 101100 | 110010 | -0.1719883680 527 110010 | 101100 | -0.1719883680 528 110001 | 011100 | 0.1165272683 529 011100 | 110001 | 0.1165272683 530 101001 | 011010 | 0.1164973371 531 011010 | 101001 | 0.1164973371 532 100110 | 111000 | 0.1063506737 533 111000 | 100110 | 0.1063506737 534 011001 | 101010 | 0.0818883019 535 101010 | 011001 | 0.0818883019 536 011001 | 110100 | 0.0818830538 537 110100 | 011001 | 0.0818830538 538 011001 | 011001 | -0.0805459933 539 100110 | 100110 | 0.0759907613 540 101010 | 110100 | -0.0656376944 541 110100 | 101010 | -0.0656376944 542 011010 | 011010 | -0.0542845026 543 011100 | 011100 | -0.0542447852 544 ..... DONE WITH DETERMINANT CI COMPUTATION ..... 545 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 546 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00% 547 548 -------------------------------------------------- 549 ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION 550 PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG 551 -------------------------------------------------- 552 553 31794 WORDS WILL BE USED TO FORM THE DENSITIES 554 THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) 555 STATE= 1 ENERGY= -207.5505851688 WEIGHT= 1.00000 S= 0.00 556 SIEVING THE AG SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP D2H 557 71 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15 558 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX ..... 559 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 560 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00% 561 562 -------------------------------- ----------------------------- 563 MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS 564 -------------------------------- ----------------------------- 565 FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 61825 566 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 567 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00% 568 MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS 569 METHOD=DM2 NEEDS 561451 WORDS 570 METHOD=TEI NEEDS 98044 WORDS 571 TOTAL AVAILABLE MEMORY IS 200000000 WORDS 572 CHOOSING DM2 DRIVEN METHOD... 573 FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS 574 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 575 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.31% 576 FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS 577 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 578 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.31% 579 FORMING -COU- FROM (AB//KL) INTEGRALS 580 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 581 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.31% 582 FORMING -EXC- FROM (AJ//BL) INTEGRALS 583 ..... DONE WITH 2 ELECTRON CONTRIBUTIONS ..... 584 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 585 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00% 586 ..... DONE WITH 1 ELECTRON CONTRIBUTIONS ..... 587 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 588 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00% 589 NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 176 590 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... 591 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 592 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33% 593 ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... 594 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) 595 TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 98.33% 596 MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 561451 WORDS. 597 598 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 599 1 -207.550585169 -0.550585169 1.064143 28 1 5.000E-01 1 0.0000 600 2 -212.014535882 -0.463950713 1.004937 35 15 5.000E-01 1 0.0000 601 3 -217.830251686 -0.815715804 1.045229 39 16 4.594E-01 1 0.0000 602 4 -222.470828843 -0.640577157 0.998206 37 12 4.637E-01 1 3.3201 603 5 -223.260643537 -0.789814694 1.121068 37 12 4.908E-01 1 0.2075 604 6 -225.729814924 -0.469171387 0.952306 37 12 3.605E-01 1 0.2075 605 7 -227.286384739 -0.556569815 0.557956 28 12 5.000E-01 1 0.7904 606 8 -227.415041297 -0.128656559 0.564055 28 12 5.000E-01 1 0.0494 607 9 -228.377903079 -0.962861782 0.398749 28 12 5.000E-01 1 0.0494 608 10 -229.044267171 -0.666364091 0.202486 28 12 5.000E-01 1 0.3800 609 11 -229.335075286 -0.290808116 0.179666 25 10 2.746E-01 1 0.0966 610 12 -229.530037055 -0.194961769 0.059055 25 10 8.367E-02 1 0.1200 611 13 -229.560344606 -0.030307551 0.011316 25 10 1.591E-02 1 0.0075 612 14 -229.562425492 -0.002080886 0.000862 45 21 7.978E-05 1 0.0000 613 15 -229.562435464 -0.000009972 0.000166 26 13 2.810E-07 1 0.0000 614 16 -229.562435594 -0.000000130 0.000042 26 13 9.671E-09 1 0.0000 615 17 -229.562435601 -0.000000007 0.000010 26 13 4.876E-10 1 0.0000 616 18 -229.562435601 -0.000000000 0.000004 25 10 1.488E-11 1 0.0000 617 618 -------------------- 619 LAGRANGIAN CONVERGED 620 -------------------- 621 622 FINAL MCSCF ENERGY IS -229.5624356014 AFTER 18 ITERATIONS 623 624 -MCCI- BASED ON OPTIMIZED ORBITALS 625 ---------------------------------- 626 627 PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, 628 THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT 629 CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH 630 THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE 631 CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU 632 MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. 633 634 CI EIGENVECTORS WILL BE LABELED IN GROUP=D2H 635 PRINTING CI COEFFICIENTS LARGER THAN 5.000E-02 636 637 STATE 1 ENERGY= -229.5624356014 S= 0.00 SZ= 0.00 SPACE SYM=AG 638 639 ALPHA | BETA | CI COEFFICIENT 640--------|--------|--------------- 641 111000 | 111000 | 0.9298173242 642 110100 | 110100 | -0.1620046044 643 101010 | 101010 | -0.1583990014 644 110010 | 101100 | -0.1055619532 645 101100 | 110010 | -0.1055619532 646 100110 | 111000 | 0.0803712918 647 111000 | 100110 | 0.0803712918 648 011100 | 110001 | 0.0708177014 649 110001 | 011100 | 0.0708177014 650 011010 | 101001 | 0.0704906015 651 101001 | 011010 | 0.0704906015 652 101010 | 011001 | 0.0508120509 653 011001 | 101010 | 0.0508120509 654 110100 | 011001 | 0.0506053139 655 011001 | 110100 | 0.0506053139 656 657 DENSITY MATRIX OVER ACTIVE MO-S 658 659 1 2 3 4 5 660 661 1 1.9516418 662 2 0.0000000 1.8845493 663 3 0.0000000 0.0000000 1.8822119 664 4 -0.0012789 0.0000000 0.0000000 0.1189672 665 5 0.0000000 0.0000000 0.0000000 0.0000000 0.1165090 666 6 0.0000000 0.0000000 -0.0041593 0.0000000 0.0000000 667 668 6 669 670 6 0.0461208 671 672 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 673 18 FILLED, 6 ACTIVE, AND 42 VIRTUAL ORBITALS WILL BE CANONICALIZED 674 675 ---------------------- 676 MCSCF NATURAL ORBITALS 677 ---------------------- 678 679 1 2 3 4 5 680 -11.3418 -11.3418 -11.3322 -11.3321 -11.3313 681 B2U AG B3U AG B1G 682 1 H 1 S 0.000314 0.000307 0.000000 -0.000046 -0.000000 683 2 H 1 S -0.000455 -0.000436 0.000000 0.000228 -0.000000 684 3 H 2 S -0.000314 0.000307 0.000000 -0.000046 -0.000000 685 4 H 2 S 0.000455 -0.000436 0.000000 0.000228 -0.000000 686 5 H 3 S 0.000015 -0.000006 0.000350 0.000332 0.000361 687 6 H 3 S -0.000099 0.000087 -0.000535 -0.000322 -0.000533 688 7 H 4 S 0.000015 -0.000006 -0.000350 0.000332 -0.000361 689 8 H 4 S -0.000099 0.000087 0.000535 -0.000322 0.000533 690 9 H 5 S -0.000015 -0.000006 0.000350 0.000332 -0.000361 691 10 H 5 S 0.000099 0.000087 -0.000535 -0.000322 0.000533 692 11 H 6 S -0.000015 -0.000006 -0.000350 0.000332 0.000361 693 12 H 6 S 0.000099 0.000087 0.000535 -0.000322 -0.000533 694 13 C 7 S 0.704021 0.703487 0.000000 -0.063201 -0.000000 695 14 C 7 S 0.003305 0.003235 0.000000 -0.000032 -0.000000 696 15 C 7 S -0.000729 -0.000614 0.000000 0.000501 -0.000000 697 16 C 7 X -0.000000 -0.000000 -0.000377 0.000000 -0.000434 698 17 C 7 Y 0.000315 0.000272 0.000000 0.000143 -0.000000 699 18 C 7 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000 700 19 C 7 X -0.000000 -0.000000 0.000073 0.000000 -0.000023 701 20 C 7 Y -0.000749 -0.000811 0.000000 0.000465 -0.000000 702 21 C 7 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000 703 22 C 8 S -0.704021 0.703487 0.000000 -0.063201 -0.000000 704 23 C 8 S -0.003305 0.003235 0.000000 -0.000032 -0.000000 705 24 C 8 S 0.000729 -0.000614 0.000000 0.000501 -0.000000 706 25 C 8 X -0.000000 -0.000000 -0.000377 0.000000 0.000434 707 26 C 8 Y 0.000315 -0.000272 0.000000 -0.000143 -0.000000 708 27 C 8 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000 709 28 C 8 X -0.000000 -0.000000 0.000073 0.000000 0.000023 710 29 C 8 Y -0.000749 0.000811 0.000000 -0.000465 -0.000000 711 30 C 8 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000 712 31 C 9 S 0.039970 0.044427 0.499383 0.497408 0.499539 713 32 C 9 S 0.000400 0.000368 0.002285 0.002187 0.002087 714 33 C 9 S 0.000295 0.000375 0.000008 -0.000115 -0.000428 715 34 C 9 X 0.000311 0.000295 0.000325 0.000264 0.000318 716 35 C 9 Y -0.000132 -0.000103 0.000348 0.000339 0.000156 717 36 C 9 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000 718 37 C 9 X 0.000018 0.000162 -0.000603 -0.000394 -0.000946 719 38 C 9 Y -0.000114 0.000149 -0.000355 -0.000278 -0.000216 720 39 C 9 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000 721 40 C 10 S 0.039970 0.044427 -0.499383 0.497408 -0.499539 722 41 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-0.000273 -0.007183 -0.008864 -0.007006 0.010469 758 7 H 4 S 0.000337 0.035275 -0.063709 0.033401 0.091540 759 8 H 4 S -0.000273 -0.007183 0.008864 -0.007006 -0.010469 760 9 H 5 S -0.000337 0.035275 0.063709 -0.033401 0.091540 761 10 H 5 S 0.000273 -0.007183 -0.008864 0.007006 -0.010469 762 11 H 6 S -0.000337 0.035275 -0.063709 -0.033401 -0.091540 763 12 H 6 S 0.000273 -0.007183 0.008864 0.007006 0.010469 764 13 C 7 S -0.056875 -0.096460 0.000000 -0.138031 0.000000 765 14 C 7 S 0.000095 0.200067 0.000000 0.284863 0.000000 766 15 C 7 S 0.000345 0.102666 0.000000 0.252699 0.000000 767 16 C 7 X -0.000000 0.000000 -0.141184 -0.000000 0.261426 768 17 C 7 Y 0.000079 0.071937 0.000000 0.032660 0.000000 769 18 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 770 19 C 7 X -0.000000 0.000000 0.061783 -0.000000 0.041349 771 20 C 7 Y -0.000335 -0.011541 0.000000 -0.039730 0.000000 772 21 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 773 22 C 8 S 0.056875 -0.096460 0.000000 0.138031 0.000000 774 23 C 8 S -0.000095 0.200067 0.000000 -0.284863 0.000000 775 24 C 8 S -0.000345 0.102666 0.000000 -0.252699 0.000000 776 25 C 8 X -0.000000 0.000000 -0.141184 -0.000000 -0.261426 777 26 C 8 Y 0.000079 -0.071937 0.000000 0.032660 0.000000 778 27 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 779 28 C 8 X -0.000000 0.000000 0.061783 -0.000000 -0.041349 780 29 C 8 Y -0.000335 0.011541 0.000000 -0.039730 0.000000 781 30 C 8 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 782 31 C 9 S 0.497936 -0.096606 -0.118220 -0.067408 0.094536 783 32 C 9 S 0.002026 0.202054 0.246650 0.142027 -0.209422 784 33 C 9 S -0.000019 0.097581 0.200439 0.123303 -0.163117 785 34 C 9 X 0.000299 0.068637 0.001792 0.080921 -0.010723 786 35 C 9 Y 0.000204 0.040800 0.073550 -0.078565 0.123060 787 36 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 788 37 C 9 X -0.000408 -0.006641 -0.011069 -0.047529 0.102047 789 38 C 9 Y -0.000058 -0.000535 -0.037740 0.045007 -0.028268 790 39 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 791 40 C 10 S 0.497936 -0.096606 0.118220 -0.067408 -0.094536 792 41 C 10 S 0.002026 0.202054 -0.246650 0.142027 0.209422 793 42 C 10 S -0.000019 0.097581 -0.200439 0.123303 0.163117 794 43 C 10 X -0.000299 -0.068637 0.001792 -0.080921 -0.010723 795 44 C 10 Y 0.000204 0.040800 -0.073550 -0.078565 -0.123060 796 45 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 797 46 C 10 X 0.000408 0.006641 -0.011069 0.047529 0.102047 798 47 C 10 Y -0.000058 -0.000535 0.037740 0.045007 0.028268 799 48 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 800 49 C 11 S -0.497936 -0.096606 -0.118220 0.067408 -0.094536 801 50 C 11 S -0.002026 0.202054 0.246650 -0.142027 0.209422 802 51 C 11 S 0.000019 0.097581 0.200439 -0.123303 0.163117 803 52 C 11 X -0.000299 0.068637 0.001792 -0.080921 0.010723 804 53 C 11 Y 0.000204 -0.040800 -0.073550 -0.078565 0.123060 805 54 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 806 55 C 11 X 0.000408 -0.006641 -0.011069 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-0.728336 1881 6 H 3 S -2.149938 -0.310705 -0.308222 -1.517196 2.494216 1882 7 H 4 S -0.642300 -0.166780 0.360855 0.453038 0.728336 1883 8 H 4 S 2.149938 -0.310705 0.308222 -1.517196 -2.494216 1884 9 H 5 S 0.642300 0.166780 -0.360855 0.453038 0.728336 1885 10 H 5 S -2.149938 0.310705 -0.308222 -1.517196 -2.494216 1886 11 H 6 S -0.642300 0.166780 0.360855 0.453038 -0.728336 1887 12 H 6 S 2.149938 0.310705 0.308222 -1.517196 2.494216 1888 13 C 7 S -0.000000 -0.020074 0.000000 -0.036458 0.000000 1889 14 C 7 S -0.000000 -1.460863 0.000000 -0.751291 0.000000 1890 15 C 7 S -0.000000 5.590765 0.000000 2.622428 0.000000 1891 16 C 7 X -0.064686 0.000000 -0.061060 -0.000000 0.166465 1892 17 C 7 Y -0.000000 0.046672 0.000000 -0.195175 0.000000 1893 18 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1894 19 C 7 X 1.101497 0.000000 3.649920 -0.000000 -0.011005 1895 20 C 7 Y -0.000000 -0.976587 0.000000 3.796904 0.000000 1896 21 C 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1897 22 C 8 S 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-1.924051 -1.012325 1.594804 1914 39 C 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1915 40 C 10 S -0.026132 -0.011801 0.021514 0.019681 0.034241 1916 41 C 10 S 0.557019 -0.692637 1.184895 0.326235 0.582454 1917 42 C 10 S -2.259022 2.645846 -4.531615 -1.187760 -2.092457 1918 43 C 10 X 0.253694 -0.041608 -0.014842 -0.035227 -0.207232 1919 44 C 10 Y -0.185887 -0.043983 -0.029412 0.192112 0.018661 1920 45 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1921 46 C 10 X -1.246821 2.077158 0.320783 1.684703 2.912541 1922 47 C 10 Y 1.355671 2.545284 1.924051 -1.012325 -1.594804 1923 48 C 10 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1924 49 C 11 S 0.026132 0.011801 -0.021514 0.019681 0.034241 1925 50 C 11 S -0.557019 0.692637 -1.184895 0.326235 0.582454 1926 51 C 11 S 2.259022 -2.645846 4.531615 -1.187760 -2.092457 1927 52 C 11 X 0.253694 -0.041608 -0.014842 0.035227 0.207232 1928 53 C 11 Y -0.185887 -0.043983 -0.029412 -0.192112 -0.018661 1929 54 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1930 55 C 11 X -1.246821 2.077158 0.320783 -1.684703 -2.912541 1931 56 C 11 Y 1.355671 2.545284 1.924051 1.012325 1.594804 1932 57 C 11 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1933 58 C 12 S -0.026132 0.011801 0.021514 0.019681 -0.034241 1934 59 C 12 S 0.557019 0.692637 1.184895 0.326235 -0.582454 1935 60 C 12 S -2.259022 -2.645846 -4.531615 -1.187760 2.092457 1936 61 C 12 X 0.253694 0.041608 -0.014842 -0.035227 0.207232 1937 62 C 12 Y 0.185887 -0.043983 0.029412 -0.192112 0.018661 1938 63 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1939 64 C 12 X -1.246821 -2.077158 0.320783 1.684703 -2.912541 1940 65 C 12 Y -1.355671 2.545284 -1.924051 1.012325 -1.594804 1941 66 C 12 Z -0.000000 0.000000 0.000000 -0.000000 0.000000 1942 1943 66 1944 1.8158 1945 B2U 1946 1 H 1 S -0.591460 1947 2 H 1 S 2.257531 1948 3 H 2 S 0.591460 1949 4 H 2 S -2.257531 1950 5 H 3 S 0.624565 1951 6 H 3 S -2.321176 1952 7 H 4 S 0.624565 1953 8 H 4 S -2.321176 1954 9 H 5 S -0.624565 1955 10 H 5 S 2.321176 1956 11 H 6 S -0.624565 1957 12 H 6 S 2.321176 1958 13 C 7 S -0.032241 1959 14 C 7 S -0.805616 1960 15 C 7 S 5.310096 1961 16 C 7 X 0.000000 1962 17 C 7 Y -0.024536 1963 18 C 7 Z 0.000000 1964 19 C 7 X 0.000000 1965 20 C 7 Y 4.242111 1966 21 C 7 Z 0.000000 1967 22 C 8 S 0.032241 1968 23 C 8 S 0.805616 1969 24 C 8 S -5.310096 1970 25 C 8 X 0.000000 1971 26 C 8 Y -0.024536 1972 27 C 8 Z 0.000000 1973 28 C 8 X 0.000000 1974 29 C 8 Y 4.242111 1975 30 C 8 Z 0.000000 1976 31 C 9 S 0.034031 1977 32 C 9 S 0.799713 1978 33 C 9 S -5.302759 1979 34 C 9 X 0.030035 1980 35 C 9 Y 0.014365 1981 36 C 9 Z 0.000000 1982 37 C 9 X -3.703886 1983 38 C 9 Y -2.148692 1984 39 C 9 Z 0.000000 1985 40 C 10 S 0.034031 1986 41 C 10 S 0.799713 1987 42 C 10 S -5.302759 1988 43 C 10 X -0.030035 1989 44 C 10 Y 0.014365 1990 45 C 10 Z 0.000000 1991 46 C 10 X 3.703886 1992 47 C 10 Y -2.148692 1993 48 C 10 Z 0.000000 1994 49 C 11 S -0.034031 1995 50 C 11 S -0.799713 1996 51 C 11 S 5.302759 1997 52 C 11 X -0.030035 1998 53 C 11 Y 0.014365 1999 54 C 11 Z 0.000000 2000 55 C 11 X 3.703886 2001 56 C 11 Y -2.148692 2002 57 C 11 Z 0.000000 2003 58 C 12 S -0.034031 2004 59 C 12 S -0.799713 2005 60 C 12 S 5.302759 2006 61 C 12 X 0.030035 2007 62 C 12 Y 0.014365 2008 63 C 12 Z 0.000000 2009 64 C 12 X -3.703886 2010 65 C 12 Y -2.148692 2011 66 C 12 Z 0.000000 2012 .....DONE WITH MCSCF ITERATIONS..... 2013 STEP CPU TIME = 5.02 TOTAL CPU TIME = 5.6 ( 0.1 MIN) 2014 TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 99.82% 2015 2016 ---------------------------------------------------------------- 2017 PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION 2018 ---------------------------------------------------------------- 2019 2020 ----------------- 2021 ENERGY COMPONENTS 2022 ----------------- 2023 2024 WAVEFUNCTION NORMALIZATION = 1.0000000000 2025 2026 ONE ELECTRON ENERGY = -708.4831936208 2027 TWO ELECTRON ENERGY = 275.5541542586 2028 NUCLEAR REPULSION ENERGY = 203.3666037608 2029 ------------------ 2030 TOTAL ENERGY = -229.5624356014 2031 2032 ELECTRON-ELECTRON POTENTIAL ENERGY = 275.5541542586 2033 NUCLEUS-ELECTRON POTENTIAL ENERGY = -940.1665835228 2034 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 203.3666037608 2035 ------------------ 2036 TOTAL POTENTIAL ENERGY = -461.2458255034 2037 TOTAL KINETIC ENERGY = 231.6833899020 2038 VIRIAL RATIO (V/T) = 1.9908454624 2039 2040 --------------------------------------- 2041 MULLIKEN AND LOWDIN POPULATION ANALYSES 2042 --------------------------------------- 2043 2044 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 2045 2046 1 2 3 4 5 2047 2048 2.000000 2.000000 2.000000 2.000000 2.000000 2049 2050 1 -0.000049 -0.000047 0.000000 0.000004 0.000000 2051 2 -0.000049 -0.000047 0.000000 0.000004 0.000000 2052 3 -0.000003 0.000003 -0.000048 -0.000024 -0.000032 2053 4 -0.000003 0.000003 -0.000048 -0.000024 -0.000032 2054 5 -0.000003 0.000003 -0.000048 -0.000024 -0.000032 2055 6 -0.000003 0.000003 -0.000048 -0.000024 -0.000032 2056 7 0.993445 0.991869 0.000023 0.008135 0.000051 2057 8 0.993445 0.991869 0.000023 0.008135 0.000051 2058 9 0.003304 0.004086 0.500036 0.495955 0.500007 2059 10 0.003304 0.004086 0.500036 0.495955 0.500007 2060 11 0.003304 0.004086 0.500036 0.495955 0.500007 2061 12 0.003304 0.004086 0.500036 0.495955 0.500007 2062 2063 6 7 8 9 10 2064 2065 2.000000 2.000000 2.000000 2.000000 2.000000 2066 2067 1 -0.000004 0.003498 0.000000 0.028696 0.000000 2068 2 -0.000004 0.003498 0.000000 0.028696 0.000000 2069 3 -0.000011 0.003889 0.018690 0.004323 0.039458 2070 4 -0.000011 0.003889 0.018690 0.004323 0.039458 2071 5 -0.000011 0.003889 0.018690 0.004323 0.039458 2072 6 -0.000011 0.003889 0.018690 0.004323 0.039458 2073 7 0.006478 0.326121 0.023800 0.650429 0.309739 2074 8 0.006478 0.326121 0.023800 0.650429 0.309739 2075 9 0.496774 0.331302 0.469410 0.156114 0.305672 2076 10 0.496774 0.331302 0.469410 0.156114 0.305672 2077 11 0.496774 0.331302 0.469410 0.156114 0.305672 2078 12 0.496774 0.331302 0.469410 0.156114 0.305672 2079 2080 11 12 13 14 15 2081 2082 2.000000 2.000000 2.000000 2.000000 2.000000 2083 2084 1 0.067048 0.103402 0.000000 0.022577 0.289814 2085 2 0.067048 0.103402 0.000000 0.022577 0.289814 2086 3 0.026048 0.075851 0.046715 0.182603 0.002912 2087 4 0.026048 0.075851 0.046715 0.182603 0.002912 2088 5 0.026048 0.075851 0.046715 0.182603 0.002912 2089 6 0.026048 0.075851 0.046715 0.182603 0.002912 2090 7 0.362060 0.284234 0.312229 0.072499 0.543980 2091 8 0.362060 0.284234 0.312229 0.072499 0.543980 2092 9 0.259398 0.230330 0.297170 0.269859 0.080191 2093 10 0.259398 0.230330 0.297170 0.269859 0.080191 2094 11 0.259398 0.230330 0.297170 0.269859 0.080191 2095 12 0.259398 0.230330 0.297170 0.269859 0.080191 2096 2097 16 17 18 19 20 2098 2099 2.000000 2.000000 2.000000 1.951643 1.884549 2100 2101 1 0.000000 0.000000 0.000000 0.000000 0.000000 2102 2 0.000000 0.000000 0.000000 0.000000 0.000000 2103 3 0.094857 0.147687 -0.022392 0.000000 0.000000 2104 4 0.094857 0.147687 -0.022392 0.000000 0.000000 2105 5 0.094857 0.147687 -0.022392 0.000000 0.000000 2106 6 0.094857 0.147687 -0.022392 0.000000 0.000000 2107 7 0.093005 0.226674 0.545231 0.322973 0.000000 2108 8 0.093005 0.226674 0.545231 0.322973 0.000000 2109 9 0.358640 0.238976 0.249777 0.326424 0.471137 2110 10 0.358640 0.238976 0.249777 0.326424 0.471137 2111 11 0.358640 0.238976 0.249777 0.326424 0.471137 2112 12 0.358640 0.238976 0.249777 0.326424 0.471137 2113 2114 21 22 23 24 2115 2116 1.882221 0.118966 0.116509 0.046111 2117 2118 1 0.000000 0.000000 0.000000 0.000000 2119 2 0.000000 0.000000 0.000000 0.000000 2120 3 0.000000 0.000000 0.000000 0.000000 2121 4 0.000000 0.000000 0.000000 0.000000 2122 5 0.000000 0.000000 0.000000 0.000000 2123 6 0.000000 0.000000 0.000000 0.000000 2124 7 0.633641 0.039753 0.000000 0.007597 2125 8 0.633641 0.039753 0.000000 0.007597 2126 9 0.153735 0.009865 0.029127 0.007729 2127 10 0.153735 0.009865 0.029127 0.007729 2128 11 0.153735 0.009865 0.029127 0.007729 2129 12 0.153735 0.009865 0.029127 0.007729 2130 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. 2131 IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. 2132 THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. 2133 2134 ----- POPULATIONS IN EACH AO ----- 2135 MULLIKEN LOWDIN 2136 1 H 1 S 0.40447 0.37410 2137 2 H 1 S 0.11047 0.25942 2138 3 H 2 S 0.40447 0.37410 2139 4 H 2 S 0.11047 0.25942 2140 5 H 3 S 0.47041 0.45495 2141 6 H 3 S 0.15011 0.33303 2142 7 H 4 S 0.47041 0.45495 2143 8 H 4 S 0.15011 0.33303 2144 9 H 5 S 0.47041 0.45495 2145 10 H 5 S 0.15011 0.33303 2146 11 H 6 S 0.47041 0.45495 2147 12 H 6 S 0.15011 0.33303 2148 13 C 7 S 1.99951 1.99026 2149 14 C 7 S 0.76343 0.60469 2150 15 C 7 S 0.58292 0.36248 2151 16 C 7 X 0.97077 0.89199 2152 17 C 7 Y 0.77676 0.69104 2153 18 C 7 Z 0.78196 0.70458 2154 19 C 7 X 0.53998 0.45621 2155 20 C 7 Y 0.11664 0.23357 2156 21 C 7 Z 0.22201 0.29766 2157 22 C 8 S 1.99951 1.99026 2158 23 C 8 S 0.76343 0.60469 2159 24 C 8 S 0.58292 0.36248 2160 25 C 8 X 0.97077 0.89199 2161 26 C 8 Y 0.77676 0.69104 2162 27 C 8 Z 0.78196 0.70458 2163 28 C 8 X 0.53998 0.45621 2164 29 C 8 Y 0.11664 0.23357 2165 30 C 8 Z 0.22201 0.29766 2166 31 C 9 S 1.99964 1.99160 2167 32 C 9 S 0.81344 0.77170 2168 33 C 9 S 0.43612 0.43235 2169 34 C 9 X 1.00459 0.90411 2170 35 C 9 Y 0.63060 0.57666 2171 36 C 9 Z 0.77897 0.70151 2172 37 C 9 X 0.19023 0.25931 2173 38 C 9 Y 0.17239 0.34440 2174 39 C 9 Z 0.21904 0.29737 2175 40 C 10 S 1.99964 1.99160 2176 41 C 10 S 0.81344 0.77170 2177 42 C 10 S 0.43612 0.43235 2178 43 C 10 X 1.00459 0.90411 2179 44 C 10 Y 0.63060 0.57666 2180 45 C 10 Z 0.77897 0.70151 2181 46 C 10 X 0.19023 0.25931 2182 47 C 10 Y 0.17239 0.34440 2183 48 C 10 Z 0.21904 0.29737 2184 49 C 11 S 1.99964 1.99160 2185 50 C 11 S 0.81344 0.77170 2186 51 C 11 S 0.43612 0.43235 2187 52 C 11 X 1.00459 0.90411 2188 53 C 11 Y 0.63060 0.57666 2189 54 C 11 Z 0.77897 0.70151 2190 55 C 11 X 0.19023 0.25931 2191 56 C 11 Y 0.17239 0.34440 2192 57 C 11 Z 0.21904 0.29737 2193 58 C 12 S 1.99964 1.99160 2194 59 C 12 S 0.81344 0.77170 2195 60 C 12 S 0.43612 0.43235 2196 61 C 12 X 1.00459 0.90411 2197 62 C 12 Y 0.63060 0.57666 2198 63 C 12 Z 0.77897 0.70151 2199 64 C 12 X 0.19023 0.25931 2200 65 C 12 Y 0.17239 0.34440 2201 66 C 12 Z 0.21904 0.29737 2202 2203 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 2204 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 2205 2206 1 2 3 4 5 2207 2208 1 0.2613295 2209 2 -0.0000178 0.2613295 2210 3 0.0006716 0.0000288 0.3773985 2211 4 0.0006716 0.0000288 -0.0001301 0.3773985 2212 5 0.0000288 0.0006716 -0.0082644 0.0000052 0.3773985 2213 6 0.0000288 0.0006716 0.0000052 -0.0082644 -0.0001301 2214 7 0.2745495 0.0006795 -0.0847226 -0.0847226 0.0152609 2215 8 0.0006795 0.2745495 0.0152609 0.0152609 -0.0847226 2216 9 -0.0158076 0.0043068 0.4571207 -0.0137336 -0.1350236 2217 10 -0.0158076 0.0043068 -0.0137336 0.4571207 0.0119150 2218 11 0.0043068 -0.0158076 -0.1350236 0.0119150 0.4571207 2219 12 0.0043068 -0.0158076 0.0119150 -0.1350236 -0.0137336 2220 2221 6 7 8 9 10 2222 2223 6 0.3773985 2224 7 0.0152609 7.1122702 2225 8 -0.0847226 -0.4215582 7.1122702 2226 9 0.0119150 -1.0576349 1.0211098 14.6147532 2227 10 -0.1350236 -1.0576349 1.0211098 -4.3262587 14.6147532 2228 11 -0.0137336 1.0211098 -1.0576349 -7.9347040 3.6189770 2229 12 0.4571207 1.0211098 -1.0576349 3.6189770 -7.9347040 2230 2231 11 12 2232 2233 11 14.6147532 2234 12 -4.3262587 14.6147532 2235 2236 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 2237 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 2238 1 H 0.514940 0.485060 0.633521 0.366479 2239 2 H 0.514940 0.485060 0.633521 0.366479 2240 3 H 0.620526 0.379474 0.787986 0.212014 2241 4 H 0.620526 0.379474 0.787986 0.212014 2242 5 H 0.620526 0.379474 0.787986 0.212014 2243 6 H 0.620526 0.379474 0.787986 0.212014 2244 7 C 6.753967 -0.753967 6.232502 -0.232502 2245 8 C 6.753967 -0.753967 6.232502 -0.232502 2246 9 C 6.245020 -0.245020 6.279003 -0.279003 2247 10 C 6.245020 -0.245020 6.279003 -0.279003 2248 11 C 6.245020 -0.245020 6.279003 -0.279003 2249 12 C 6.245020 -0.245020 6.279003 -0.279003 2250 2251 MULLIKEN SPHERICAL HARMONIC POPULATIONS 2252 ATOM S P D F G H I TOTAL 2253 1 H 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.51 2254 2 H 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.51 2255 3 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62 2256 4 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62 2257 5 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62 2258 6 H 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.62 2259 7 C 3.35 3.41 0.00 0.00 0.00 0.00 0.00 6.75 2260 8 C 3.35 3.41 0.00 0.00 0.00 0.00 0.00 6.75 2261 9 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25 2262 10 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25 2263 11 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25 2264 12 C 3.25 3.00 0.00 0.00 0.00 0.00 0.00 6.25 2265 2266 --------------------- 2267 ELECTROSTATIC MOMENTS 2268 --------------------- 2269 2270 POINT 1 X Y Z (BOHR) CHARGE 2271 -0.000000 0.000000 0.000000 0.00 (A.U.) 2272 DX DY DZ /D/ (DEBYE) 2273 0.000000 0.000000 0.000000 0.000000 2274 ...... END OF PROPERTY EVALUATION ...... 2275 STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.6 ( 0.1 MIN) 2276 TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 99.65% 2277 3584138 WORDS OF DYNAMIC MEMORY USED 2278 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jan 21 17:07:37 2019 2279 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. 2280 2281 ---------------------------------------- 2282 CPU timing information for all processes 2283 ======================================== 2284 0: 5.563 + 0.65 = 5.629 2285 ---------------------------------------- 2286Note: The following floating-point exceptions are signalling: IEEE_DENORMAL 2287 ddikick.x: exited gracefully. 2288unset echo 2289----- accounting info ----- 2290Files used on the master node salinger were: 2291-rw-rw-r--. 1 cbennett cbennett 376 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F05 2292-rw-rw-r--. 1 cbennett cbennett 4140368 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F08 2293-rw-rw-r--. 1 cbennett cbennett 1637840 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F09 2294-rw-rw-r--. 1 cbennett cbennett 1963200 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F10 2295-rw-rw-r--. 1 cbennett cbennett 864 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F12 2296-rw-rw-r--. 1 cbennett cbennett 182424 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F15 2297-rw-rw-r--. 1 cbennett cbennett 128872 Jan 21 17:07 /home/cbennett/Scratch/gamess/aldet6.F16 2298ls: No match. 2299ls: No match. 2300ls: No match. 2301Mon Jan 21 17:07:40 EST 2019 23020.148u 0.036s 0:08.85 1.9% 0+0k 0+16io 0pf+0w 2303