1----- GAMESS execution script 'rungms' ----- 2This job is running on host jordan-wkst2 3under operating system Linux at Mon 05 Aug 2019 01:04:52 PM EDT 4Available scratch disk space (Kbyte units) at beginning of the job is 5Filesystem 1K-blocks Used Available Use% Mounted on 6tmpfs 5053572 8864 5044708 1% /tmp 7GAMESS temporary binary files will be written to /tmp 8GAMESS supplementary output files will be written to /home/shiv/.gamess 9Copying input file MoOCl4-sp.inp to your run's scratch directory... 10cp MoOCl4-sp.inp /tmp/MoOCl4-sp.F05 11unset echo 12 13Assuming a single but multicore node. 14 15/opt/gamess/ddikick.x /opt/gamess/gamess.00.x MoOCl4-sp -ddi 1 4 jordan-wkst2:cpus=4 -scr /tmp 16 17 Distributed Data Interface kickoff program. 18 Initiating 4 compute processes on 1 nodes to run the following command: 19 /opt/gamess/gamess.00.x MoOCl4-sp 20 21 ****************************************************** 22 * GAMESS VERSION = 30 SEP 2018 (R3) * 23 * FROM IOWA STATE UNIVERSITY * 24 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 25 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 26 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 27 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 28 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 29 **************** 64 BIT LINUX VERSION **************** 30 31 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 32 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 33 CONTRIBUTIONS TO THE CODE: 34 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 35 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 36 COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, 37 WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 38 TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, 39 MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, 40 DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, 41 TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, 42 MIKE PAK, BUU PHAM, 43 SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, 44 TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, 45 PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV 46 47 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 48 IOWA STATE UNIVERSITY: 49 JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 50 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 51 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 52 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 53 UNIVERSITY OF AARHUS: FRANK JENSEN 54 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 55 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 56 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 57 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 58 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 59 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 60 MIE UNIVERSITY: HIROAKI UMEDA 61 NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA 62 MICHIGAN STATE UNIVERSITY: 63 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 64 WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH 65 UNIVERSITY OF MINNESOTA: 66 YINAN SHU 67 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 68 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 69 OLIVIER QUINET, BENOIT CHAMPAGNE 70 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 71 INSTITUTE FOR MOLECULAR SCIENCE: 72 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 73 UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN 74 KYUSHU UNIVERSITY: 75 HARUYUKI NAKANO, 76 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 77 HIROTOSHI MORI AND EISAKU MIYOSHI 78 PENNSYLVANIA STATE UNIVERSITY: 79 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 80 SHARON HAMMES-SCHIFFER 81 WASEDA UNIVERSITY: 82 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 83 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, 84 YUYA NAKAJIMA, HIROMI NAKAI 85 NANJING UNIVERSITY: SHUHUA LI 86 UNIVERSITY OF NEBRASKA: 87 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 88 UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE 89 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 90 MARIA BARYSZ 91 UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN 92 TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA 93 NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE 94 MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV 95 A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: 96 IGOR S. GERASIMOV 97 98 99 PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES. 100 101 EXECUTION OF GAMESS BEGUN Mon Aug 5 13:04:53 2019 102 103 ECHO OF THE FIRST FEW INPUT CARDS - 104 INPUT CARD> $contrl coord=unique units=angs nprint=3 105 INPUT CARD> runtyp=energy scftyp=rhf dfttyp=b3lyp 106 INPUT CARD> icharg=-2 mult=1 107 INPUT CARD> pp=read aimpac=.t. $end 108 INPUT CARD> $data 109 INPUT CARD>Mo4OCl4 - 6-31(d) for O; LANL2DZ ECP for Mo & Cl 110 INPUT CARD>C1 1 111 INPUT CARD> Mo 42 0.000325 -0.000325 0.051810 112 INPUT CARD> S 3 113 INPUT CARD> 1 2.3610000 -0.9121760 114 INPUT CARD> 2 1.3090000 1.1477453 115 INPUT CARD> 3 0.4500000 0.6097109 116 INPUT CARD> S 4 117 INPUT CARD> 1 2.3610000 0.8139259 118 INPUT CARD> 2 1.3090000 -1.1360084 119 INPUT CARD> 3 0.4500000 -1.1611592 120 INPUT CARD> 4 0.1681000 1.0064786 121 INPUT CARD> S 1 122 INPUT CARD> 1 0.0423000 1.0000000 123 INPUT CARD> P 3 124 INPUT CARD> 1 4.8950000 -0.0908258 125 INPUT CARD> 2 1.0440000 0.7042899 126 INPUT CARD> 3 0.3877000 0.3973179 127 INPUT CARD> P 2 128 INPUT CARD> 1 0.4995000 -0.1081945 129 INPUT CARD> 2 0.0780000 1.0368093 130 INPUT CARD> P 1 131 INPUT CARD> 1 0.0247000 1.0000000 132 INPUT CARD> D 3 133 INPUT CARD> 1 2.9930000 0.0527063 134 INPUT CARD> 2 1.0630000 0.5003907 135 INPUT CARD> 3 0.3721000 0.5794024 136 INPUT CARD> D 1 137 INPUT CARD> 1 0.1178000 1.0000000 138 INPUT CARD> 139 INPUT CARD> O 8 0.000206 -0.000206 1.741504 140 INPUT CARD> S 6 141 INPUT CARD> 1 5484.6717000 0.0018311 142 INPUT CARD> 2 825.2349500 0.0139501 143 INPUT CARD> 3 188.0469600 0.0684451 144 INPUT CARD> 4 52.9645000 0.2327143 145 INPUT CARD> 5 16.8975700 0.4701930 146 INPUT CARD> 6 5.7996353 0.3585209 147 INPUT CARD> L 3 148 INPUT CARD> 1 15.5396160 -0.1107775 0.0708743 149 INPUT CARD> 2 3.5999336 -0.1480263 0.3397528 150 INPUT CARD> 3 1.0137618 1.1307670 0.7271586 151 INPUT CARD> L 1 152 INPUT CARD> 1 0.2700058 1.0000000 1.0000000 153 INPUT CARD> D 1 154 1000000 WORDS OF MEMORY AVAILABLE 155 156 157 RUN TITLE 158 --------- 159 Mo4OCl4 - 6-31(d) for O; LANL2DZ ECP for Mo & Cl 160 161 THE POINT GROUP OF THE MOLECULE IS C1 162 THE ORDER OF THE PRINCIPAL AXIS IS 1 163 164 ATOM ATOMIC COORDINATES (BOHR) 165 CHARGE X Y Z 166 MO 42.0 0.0006141609 -0.0006141609 0.0979067034 167 O 8.0 0.0003892836 -0.0003892836 3.2909653665 168 CL 17.0 3.2346949958 -3.2346949958 -1.2469281341 169 CL 17.0 -3.2333060472 -3.2347157828 -1.2473684402 170 CL 17.0 -3.2333287239 3.2333287239 -1.2478068567 171 CL 17.0 3.2347157828 3.2333060472 -1.2473684402 172 173 INTERNUCLEAR DISTANCES (ANGS.) 174 ------------------------------ 175 176 1 MO 2 O 3 CL 4 CL 5 CL 177 178 1 MO 0.0000000 1.6896940 * 2.5227461 * 2.5227616 * 2.5227783 * 179 2 O 1.6896940 * 0.0000000 3.4095586 3.4095661 3.4095740 180 3 CL 2.5227461 * 3.4095586 0.0000000 3.4227190 4.8404726 181 4 CL 2.5227616 * 3.4095661 3.4227190 0.0000000 3.4227420 182 5 CL 2.5227783 * 3.4095740 4.8404726 3.4227420 0.0000000 183 6 CL 2.5227616 * 3.4095661 3.4227190 4.8404712 3.4227420 184 185 6 CL 186 187 1 MO 2.5227616 * 188 2 O 3.4095661 189 3 CL 3.4227190 190 4 CL 4.8404712 191 5 CL 3.4227420 192 6 CL 0.0000000 193 194 * ... LESS THAN 3.000 195 196 197 ATOMIC BASIS SET 198 ---------------- 199 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 200 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 201 202 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 203 204 MO 205 206 1 S 1 2.3610000 -0.912175978668 207 1 S 2 1.3090000 1.147745273160 208 1 S 3 0.4500000 0.609710885742 209 210 2 S 4 2.3610000 0.813925841506 211 2 S 5 1.3090000 -1.136008318359 212 2 S 6 0.4500000 -1.161159116552 213 2 S 7 0.1681000 1.006478527668 214 215 3 S 8 0.0423000 1.000000000000 216 217 4 P 9 4.8950000 -0.090825799574 218 4 P 10 1.0440000 0.704289896698 219 4 P 11 0.3877000 0.397317898137 220 221 5 P 12 0.4995000 -0.108194499250 222 5 P 13 0.0780000 1.036809292817 223 224 6 P 14 0.0247000 1.000000000000 225 226 7 D 15 2.9930000 0.052706300090 227 7 D 16 1.0630000 0.500390700852 228 7 D 17 0.3721000 0.579402400987 229 230 8 D 18 0.1178000 1.000000000000 231 232 O 233 234 9 S 19 5484.6717000 0.001831099806 235 9 S 20 825.2349500 0.013950098518 236 9 S 21 188.0469600 0.068445092731 237 9 S 22 52.9645000 0.232714275284 238 9 S 23 16.8975700 0.470192950063 239 9 S 24 5.7996353 0.358520861923 240 241 10 L 25 15.5396160 -0.110777503825 0.070874299543 242 10 L 26 3.5999336 -0.148026305111 0.339752797811 243 10 L 27 1.0137618 1.130767039045 0.727158595314 244 245 11 L 28 0.2700058 1.000000000000 1.000000000000 246 247 12 D 29 0.8000000 1.000000000000 248 249 CL 250 251 13 S 30 2.2310000 -0.490058908885 252 13 S 31 0.4720000 1.254268422740 253 254 14 S 32 0.1631000 1.000000000000 255 256 15 P 33 6.2960000 -0.063564097920 257 15 P 34 0.6333000 1.014135466809 258 259 16 P 35 0.1819000 1.000000000000 260 261 CL 262 263 17 S 36 2.2310000 -0.490058908885 264 17 S 37 0.4720000 1.254268422740 265 266 18 S 38 0.1631000 1.000000000000 267 268 19 P 39 6.2960000 -0.063564097920 269 19 P 40 0.6333000 1.014135466809 270 271 20 P 41 0.1819000 1.000000000000 272 273 CL 274 275 21 S 42 2.2310000 -0.490058908885 276 21 S 43 0.4720000 1.254268422740 277 278 22 S 44 0.1631000 1.000000000000 279 280 23 P 45 6.2960000 -0.063564097920 281 23 P 46 0.6333000 1.014135466809 282 283 24 P 47 0.1819000 1.000000000000 284 285 CL 286 287 25 S 48 2.2310000 -0.490058908885 288 25 S 49 0.4720000 1.254268422740 289 290 26 S 50 0.1631000 1.000000000000 291 292 27 P 51 6.2960000 -0.063564097920 293 27 P 52 0.6333000 1.014135466809 294 295 28 P 53 0.1819000 1.000000000000 296 297 TOTAL NUMBER OF BASIS SET SHELLS = 28 298 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 71 299 NUMBER OF ELECTRONS = 120 300 CHARGE OF MOLECULE = -2 301 SPIN MULTIPLICITY = 1 302 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 60 303 NUMBER OF OCCUPIED ORBITALS (BETA ) = 60 304 TOTAL NUMBER OF ATOMS = 6 305 THE NUCLEAR REPULSION ENERGY IS 1030.6510713211 306 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, 307 OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW 308 AFTER REMOVAL OF THE CORE CHARGES. 309 310 SELECTED MURRAY-HANDY-LAMING RADIAL GRID 311 312 LEGACY BECKE'S FUZZY CELL METHOD 313 314 SELECTED ORIGINAL BECKE'S PARTITION FUNCTION 315 316 LEBEDEV GRID-BASED DFT OPTIONS 317 ------------------------------ 318 DFTTYP=B3LYP 319 NRAD = 96 NLEB = 302 320 NRAD0 = 24 NLEB0 = 110 321 SWOFF = 5.00E-03 (PURE SCF -> DFT) 322 SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) 323 THRESH= 0.00E+00 GTHRE= 1.00E+00 324 325 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F 326 327 $CONTRL OPTIONS 328 --------------- 329 SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN 330 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 331 DFTTYP=B3LYP TDDFT =NONE 332 MULT = 1 ICHARG= -2 NZVAR = 0 COORD =UNIQUE 333 PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F 334 ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS 335 PLTORB= F MOLPLT= F AIMPAC= T FRIEND= 336 NPRINT= 3 IREST = 0 GEOM =INPUT 337 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 338 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 339 340 $SYSTEM OPTIONS 341 --------------- 342 REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). 343 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 344 MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. 345 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. 346 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 347 PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F 348 MXSEQ2= 300 MXSEQ3= 150 mem10= 0 349 350 -------------- 351 ECP POTENTIALS 352 -------------- 353 354 PARAMETERS FOR "MO-ECP " ON ATOM 1 WITH ZCORE 28 AND LMAX 3 ARE 355 FOR L= 3 COEFF N ZETA 356 1 -0.04695 0 537.96678 357 2 -20.20801 1 147.89829 358 3 -106.21163 2 45.73589 359 4 -41.81074 2 13.29115 360 5 -4.20541 2 4.70600 361 FOR L= 0 COEFF N ZETA 362 1 2.80637 0 110.29918 363 2 44.51620 1 23.20146 364 3 82.77852 2 5.35301 365 FOR L= 1 COEFF N ZETA 366 1 4.94209 0 63.29014 367 2 25.86050 1 23.33153 368 3 132.47087 2 24.67594 369 4 57.31498 2 4.64930 370 FOR L= 2 COEFF N ZETA 371 1 3.00546 0 104.48400 372 2 26.36379 1 66.23072 373 3 183.38492 2 39.12832 374 4 98.44531 2 13.11644 375 5 22.49014 2 3.62803 376 377 PARAMETERS FOR "CL-ECP " ON ATOM 3 WITH ZCORE 10 AND LMAX 2 ARE 378 FOR L= 2 COEFF N ZETA 379 1 -10.00000 1 94.81300 380 2 66.27292 2 165.64400 381 3 -28.96860 2 30.83170 382 4 -12.86634 2 10.58410 383 5 -1.71022 2 3.77040 384 FOR L= 0 COEFF N ZETA 385 1 3.00000 0 128.83910 386 2 12.85285 1 120.37860 387 3 275.67240 2 63.56220 388 4 115.67771 2 18.06950 389 5 35.06061 2 3.81420 390 FOR L= 1 COEFF N ZETA 391 1 5.00000 0 216.52630 392 2 7.47949 1 46.57230 393 3 613.03200 2 147.46850 394 4 280.80068 2 48.98690 395 5 107.87882 2 13.20960 396 6 15.34396 2 3.18310 397 398 PARAMETERS FOR "CL-ECP " ON ATOM 4 ARE THE SAME AS ATOM 3 399 400 PARAMETERS FOR "CL-ECP " ON ATOM 5 ARE THE SAME AS ATOM 3 401 402 PARAMETERS FOR "CL-ECP " ON ATOM 6 ARE THE SAME AS ATOM 3 403 404 THE ECP RUN REMOVES 68 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. 405 NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 52 406 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 26 407 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 26 408 THE ADJUSTED NUCLEAR REPULSION ENERGY= 193.0846777663 409 ECP ANGULAR INTS......... 0.00 SECONDS 410 411 ---------------- 412 PROPERTIES INPUT 413 ---------------- 414 415 MOMENTS FIELD POTENTIAL DENSITY 416 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 417 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 418 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 419 IEMINT= 0 IEFINT= 0 IEDINT= 0 420 MORB = 0 421 EXTRAPOLATION IN EFFECT 422 DIIS IN EFFECT 423 ORBITAL PRINTING OPTION: NPREO= 1 71 2 1 424 425 ------------------------------- 426 INTEGRAL TRANSFORMATION OPTIONS 427 ------------------------------- 428 NWORD = 0 429 CUTOFF = 1.0E-09 MPTRAN = 0 430 DIRTRF = F AOINTS =DUP 431 432 ---------------------- 433 INTEGRAL INPUT OPTIONS 434 ---------------------- 435 NOPK = 1 NORDER= 0 SCHWRZ= T 436 437 ------------------------------------------ 438 THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 439 ------------------------------------------ 440 441 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 442 A = 71 443 444 ..... DONE SETTING UP THE RUN ..... 445 CPU 0: STEP CPU TIME= 0.21 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 446 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 190.91% 447 448 ******************** 449 1 ELECTRON INTEGRALS 450 ******************** 451 OVERLAP MATRIX 452 453 1 2 3 4 5 454 455 1 MO 1 S 1.000000 456 2 MO 1 S -0.803643 1.000000 457 3 MO 1 S 0.368726 0.111323 1.000000 458 4 MO 1 X 0.000000 0.000000 0.000000 1.000000 459 5 MO 1 Y -0.000000 -0.000000 0.000000 -0.000000 1.000000 460 6 MO 1 Z -0.000000 0.000000 0.000000 0.000000 -0.000000 461 7 MO 1 X 0.000000 -0.000000 -0.000000 0.226252 0.000000 462 8 MO 1 Y -0.000000 0.000000 0.000000 0.000000 0.226252 463 9 MO 1 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000 464 10 MO 1 X 0.000000 -0.000000 0.000000 0.095833 0.000000 465 11 MO 1 Y -0.000000 0.000000 0.000000 0.000000 0.095833 466 12 MO 1 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 467 13 MO 1 XX 0.660336 -0.340876 0.421930 0.000000 0.000000 468 14 MO 1 YY 0.660336 -0.340876 0.421930 -0.000000 0.000000 469 15 MO 1 ZZ 0.660336 -0.340876 0.421930 -0.000000 0.000000 470 16 MO 1 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000 471 17 MO 1 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000 472 18 MO 1 YZ -0.000000 0.000000 0.000000 0.000000 -0.000000 473 19 MO 1 XX 0.137467 0.232708 0.703551 0.000000 0.000000 474 20 MO 1 YY 0.137467 0.232708 0.703551 0.000000 0.000000 475 21 MO 1 ZZ 0.137467 0.232708 0.703551 0.000000 0.000000 476 22 MO 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000 477 23 MO 1 XZ -0.000000 0.000000 0.000000 0.000000 0.000000 478 24 MO 1 YZ 0.000000 -0.000000 0.000000 0.000000 0.000000 479 25 O 2 S 0.001876 0.018822 0.028236 -0.000001 0.000001 480 26 O 2 S 0.027693 0.093226 0.171561 -0.000005 0.000005 481 27 O 2 X 0.000003 0.000002 0.000002 0.016332 0.000000 482 28 O 2 Y -0.000003 -0.000002 -0.000002 0.000000 0.016332 483 29 O 2 Z -0.041797 -0.026319 -0.033604 0.000008 -0.000008 484 30 O 2 S 0.144042 0.094484 0.389968 -0.000014 0.000014 485 31 O 2 X 0.000022 -0.000007 0.000012 0.120805 0.000000 486 32 O 2 Y -0.000022 0.000007 -0.000012 0.000000 0.120805 487 33 O 2 Z -0.317595 0.094722 -0.175272 0.000031 -0.000031 488 34 O 2 XX 0.025041 0.108243 0.210192 0.000001 0.000004 489 35 O 2 YY 0.025041 0.108243 0.210192 -0.000004 -0.000001 490 36 O 2 ZZ 0.132154 0.024015 0.219297 -0.000022 0.000022 491 37 O 2 XY -0.000000 0.000000 -0.000000 -0.000005 0.000005 492 38 O 2 XZ -0.000013 0.000010 -0.000001 -0.065858 -0.000000 493 39 O 2 YZ 0.000013 -0.000010 0.000001 -0.000000 -0.065858 494 40 CL 3 S 0.004384 0.049118 0.184618 0.009450 -0.009450 495 41 CL 3 S 0.044670 0.077671 0.339008 0.044590 -0.044590 496 42 CL 3 X -0.003466 -0.033009 -0.044590 -0.006986 0.008652 497 43 CL 3 Y 0.003466 0.033009 0.044590 0.008652 -0.006986 498 44 CL 3 Z 0.001441 0.013726 0.018542 0.003598 -0.003598 499 45 CL 3 X -0.074784 -0.057347 -0.165152 -0.051321 0.080064 500 46 CL 3 Y 0.074784 0.057347 0.165152 0.080064 -0.051321 501 47 CL 3 Z 0.031098 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2772 61 0.0633986 2773 62 -0.0041721 0.0633986 2774 63 0.0017361 -0.0017361 0.0599280 2775 64 0.0015424 -0.0000076 0.0000033 0.6670633 2776 65 0.0061583 -0.0018104 0.0007536 0.2587012 1.1186308 2777 66 -0.0016396 0.0000015 -0.0000008 -0.0000000 -0.0000019 2778 67 -0.0000018 0.0001225 -0.0000006 -0.0000000 -0.0000019 2779 68 0.0000006 -0.0000006 0.0001213 0.0000000 0.0000008 2780 69 -0.0048891 0.0035931 -0.0014953 -0.0000140 -0.0021871 2781 70 -0.0035929 0.0035103 -0.0014150 -0.0000140 -0.0021870 2782 71 0.0014945 -0.0014145 0.0006985 0.0000058 0.0009066 2783 2784 66 67 68 69 70 2785 2786 66 0.5441095 2787 67 0.0000000 0.5441095 2788 68 -0.0000000 -0.0000000 0.5441095 2789 69 0.1732577 0.0000035 -0.0000015 0.0633995 2790 70 0.0000035 0.1732577 -0.0000015 0.0041727 0.0633990 2791 71 -0.0000015 -0.0000015 0.1732548 -0.0017358 -0.0017357 2792 2793 71 2794 2795 71 0.0599276 2796 1E INTEGRALS, WITH ECP CHANGES 2797 2798 1 2 3 4 5 2799 2800 1 -19.0912576 2801 2 15.7886172 -17.7026244 2802 3 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-6.9353122 -0.0416548 -0.2895779 -9.8640628 3319 55 -0.0416548 -6.8499987 -0.1432887 -0.1432883 -9.5704763 3320 56 -0.0011061 -0.0000069 -0.0034207 -0.2117796 -0.0015080 3321 57 -0.0876312 -0.0015257 -0.0454669 -0.8367367 -0.0204749 3322 58 -0.0000085 -0.0000003 -0.0222670 -0.0093814 -0.0002600 3323 59 0.0008256 0.0000037 0.0030815 0.2399025 0.0013558 3324 60 -0.0000039 -0.0000332 -0.0002608 -0.0041483 -0.0217965 3325 61 -0.0030834 -0.0002605 -0.2639531 -0.0979636 -0.0100001 3326 62 0.2399033 0.0041129 0.0979487 1.7073395 0.0440776 3327 63 -0.0013913 -0.0217969 -0.0100131 -0.0443424 -0.2467157 3328 64 -0.0000000 0.0000000 -0.0011266 -0.0011266 -0.0000161 3329 65 -0.0004682 -0.0000131 -0.0304708 -0.0304710 -0.0015543 3330 66 0.0000000 -0.0000000 0.0008070 0.0008789 0.0000084 3331 67 0.0000000 -0.0000000 0.0008789 0.0008070 0.0000084 3332 68 0.0000000 0.0000000 -0.0000229 -0.0000229 -0.0000726 3333 69 0.0008789 0.0000229 0.0516538 0.0588112 0.0027993 3334 70 0.0008070 0.0000229 0.0588104 0.0516538 0.0027992 3335 71 -0.0000084 -0.0000726 -0.0027992 -0.0027993 -0.0073463 3336 3337 56 57 58 59 60 3338 3339 56 -10.9919823 3340 57 -9.7898700 -10.2556181 3341 58 -0.5880652 -0.5413011 -10.7145599 3342 59 0.5880652 0.5413011 0.0866948 -10.7145599 3343 60 -0.2457301 -0.2261892 -0.0427850 0.0427850 -10.6269783 3344 61 -0.4896986 -0.9111975 -6.9352819 0.0844259 -0.0416655 3345 62 0.4896986 0.9111975 0.0844259 -6.9352819 0.0416655 3346 63 -0.2046264 -0.3807628 -0.0416655 0.0416655 -6.8499917 3347 64 -0.0012670 -0.0785390 -0.0011061 0.0000155 -0.0000070 3348 65 -0.0785389 -0.3903207 -0.0876308 0.0034785 -0.0015376 3349 66 0.0011061 0.0876312 0.0008256 -0.0000085 0.0000039 3350 67 0.0000155 0.0034779 0.0000085 -0.0000337 0.0000003 3351 68 -0.0000069 -0.0015257 -0.0000037 0.0000003 -0.0000332 3352 69 0.2117796 0.8367367 0.2399025 -0.0093814 0.0041483 3353 70 0.0034207 0.0454669 0.0030815 -0.0222670 0.0002608 3354 71 -0.0015080 -0.0204749 -0.0013558 0.0002600 -0.0217965 3355 3356 61 62 63 64 65 3357 3358 61 -9.8639946 3359 62 0.2895551 -9.8639946 3360 63 -0.1433253 0.1433253 -9.5704880 3361 64 -0.2117797 0.0034222 -0.0015367 -10.9920120 3362 65 -0.8367339 0.0454727 -0.0205883 -9.7898952 -10.2556476 3363 66 0.2399033 -0.0030834 0.0013913 0.5881030 0.5413359 3364 67 0.0093796 -0.0222671 0.0002613 0.5880703 0.5413058 3365 68 -0.0041129 0.0002605 -0.0217969 -0.2456538 -0.2261190 3366 69 1.7073395 -0.0979636 0.0443424 0.4897301 0.9112558 3367 70 0.0979487 -0.2639531 0.0100131 0.4897028 0.9112052 3368 71 -0.0440776 0.0100001 -0.2467157 -0.2045630 -0.3806446 3369 3370 66 67 68 69 70 3371 3372 66 -10.7146013 3373 67 -0.0867017 -10.7145903 3374 68 0.0427740 0.0427741 -10.6269957 3375 69 -6.9353122 -0.0844327 0.0416548 -9.8640628 3376 70 -0.0844327 -6.9353015 0.0416549 -0.2895779 -9.8640260 3377 71 0.0416548 0.0416549 -6.8499987 0.1432883 0.1432887 3378 3379 71 3380 3381 71 -9.5704763 3382 TIME TO DO ECP INTEGRALS= 0.02 3383 ...... END OF ONE-ELECTRON INTEGRALS ...... 3384 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.3 ( 0.0 MIN) 3385 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 173.33% 3386 3387 ------------- 3388 GUESS OPTIONS 3389 ------------- 3390 GUESS =HUCKEL NORB = 0 NORDER= 0 3391 MIX = F PRTMO = F PUNMO = F 3392 TOLZ = 1.0E-08 TOLE = 1.0E-05 3393 SYMDEN= F PURIFY= F 3394 3395 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 3396 HUCKEL GUESS REQUIRES 45807 WORDS. 3397 3398 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 3399 26 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 3400 6=A 7=A 8=A 9=A 10=A 11=A 12=A 3401 13=A 14=A 15=A 16=A 17=A 18=A 19=A 3402 20=A 21=A 22=A 23=A 24=A 25=A 26=A 3403 27=A 28=A 29=A 30=A 31=A 32=A 33=A 3404 34=A 35=A 36=A 3405 ...... END OF INITIAL ORBITAL SELECTION ...... 3406 CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 0.3 ( 0.0 MIN) 3407 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 188.24% 3408 3409 ---------------------- 3410 AO INTEGRAL TECHNOLOGY 3411 ---------------------- 3412 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 3413 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 3414 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 3415 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 3416 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 3417 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 3418 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 3419 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 3420 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 3421 3422 -------------------- 3423 2 ELECTRON INTEGRALS 3424 -------------------- 3425 3426 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 3427 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 3428 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90802 WORDS OF MEMORY. 3429 SCHWARZ INEQUALITY OVERHEAD: 2556 INTEGRALS, T= 0.01 3430 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 3431 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 3432 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 3433 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 3434 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 3435 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 3436 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 3437 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 985 3438 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 985 3439 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3631 3440 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =10208 3441 II,JST,KST,LST = 12 1 1 1 NREC = 4 INTLOC = 6702 3442 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 6702 3443 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 6702 3444 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 6702 3445 II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 2767 3446 II,JST,KST,LST = 17 1 1 1 NREC = 12 INTLOC = 3218 3447 II,JST,KST,LST = 18 1 1 1 NREC = 12 INTLOC = 7340 3448 II,JST,KST,LST = 19 1 1 1 NREC = 13 INTLOC = 477 3449 II,JST,KST,LST = 20 1 1 1 NREC = 15 INTLOC = 1129 3450 II,JST,KST,LST = 21 1 1 1 NREC = 18 INTLOC = 2073 3451 II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 4092 3452 II,JST,KST,LST = 23 1 1 1 NREC = 21 INTLOC = 2600 3453 II,JST,KST,LST = 24 1 1 1 NREC = 25 INTLOC = 6453 3454 II,JST,KST,LST = 25 1 1 1 NREC = 32 INTLOC = 9089 3455 II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC =14722 3456 II,JST,KST,LST = 27 1 1 1 NREC = 37 INTLOC =10418 3457 II,JST,KST,LST = 28 1 1 1 NREC = 46 INTLOC = 3071 3458 SCHWARZ INEQUALITY TEST SKIPPED 6476 INTEGRAL BLOCKS. 3459 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2874447 3460 194 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 3461 ...... END OF TWO-ELECTRON INTEGRALS ..... 3462 CPU 0: STEP CPU TIME= 0.30 TOTAL CPU TIME= 0.6 ( 0.0 MIN) 3463 TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 187.88% 3464 3465 -------------------------- 3466 R-B3LYP SCF CALCULATION 3467 -------------------------- 3468 3469 NUCLEAR ENERGY = 193.0846777663 3470 MAXIT = 30 NPUNCH= 2 3471 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F 3472 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 3473 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 3474 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 3475 MEMORY REQUIRED FOR RHF ITERS= 294375 WORDS. 3476 3477 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 3478 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 3479 3480 EXCHANGE FUNCTIONAL =B88&HFX 3481 CORRELATION FUNCTIONAL=LYP88&VWN5 3482 DFT THRESHOLD =.230E-07 3483 GRID CHANGE THRESHOLD =.300E-03 3484 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: 3485 SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0247000000 OF TYPE -P- 3486 ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 3487 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 5484.6717000000 OF TYPE -S- 3488 ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 3489 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. 3490 3491 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 3492 1 0 0 -200.1054262323 -200.1054262323 0.321178932 0.693300709 3493 * * * INITIATING DIIS PROCEDURE * * * 3494 2 1 0 -200.6521420420 -0.5467158097 0.284192961 0.190105257 3495 3 2 0 -200.6330338888 0.0191081532 0.169825272 0.267527705 3496 4 3 0 -200.7715443981 -0.1385105093 0.021217808 0.017464827 3497 5 4 0 -200.7731658652 -0.0016214671 0.015027790 0.010857722 3498 6 5 0 -200.7735457592 -0.0003798940 0.013791431 0.003674894 3499 7 6 0 -200.7737029436 -0.0001571845 0.010137523 0.001909619 3500 8 7 0 -200.7737395901 -0.0000366465 0.001917762 0.000282985 3501 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. 3502 * * * INITIATING DIIS PROCEDURE * * * 3503 9 8 0 -202.6347950096 -1.8610554195 0.234602519 0.066392407 3504 10 9 0 -202.5660061487 0.0687888609 0.170926894 0.174897412 3505 11 10 0 -202.6611875049 -0.0951813562 0.075382764 0.070997318 3506 12 11 0 -202.6663114871 -0.0051239822 0.029314407 0.044267673 3507 13 12 0 -202.6721856101 -0.0058741230 0.003012854 0.003944856 3508 14 13 0 -202.6722790133 -0.0000934031 0.001059543 0.000732088 3509 15 14 0 -202.6722813527 -0.0000023395 0.000153415 0.000073331 3510 DFT CODE IS SWITCHING BACK TO THE FINE GRID 3511 * * * INITIATING DIIS PROCEDURE * * * 3512 16 15 0 -202.6283950443 0.0438863084 0.035627859 0.019768749 3513 17 16 0 -202.6288070675 -0.0004120232 0.018242250 0.010736408 3514 18 17 0 -202.6282558517 0.0005512158 0.014836316 0.017807397 3515 19 18 0 -202.6290959031 -0.0008400514 0.000910101 0.000824557 3516 20 19 0 -202.6290973353 -0.0000014322 0.000604372 0.000444656 3517 21 20 0 -202.6290981932 -0.0000008579 0.000205656 0.000185191 3518 22 21 0 -202.6290983044 -0.0000001112 0.000048239 0.000020384 3519 23 22 0 -202.6290983070 -0.0000000026 0.000003746 0.000001448 3520 24 23 0 -202.6290983070 -0.0000000000 0.000000549 0.000000409 3521 3522 ----------------- 3523 DENSITY CONVERGED 3524 ----------------- 3525 TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.3 SEC/ITER) 3526 TIME TO SOLVE SCF EQUATIONS= 0.8 SECONDS ( 0.0 SEC/ITER) 3527 3528 FINAL R-B3LYP ENERGY IS -202.6290983070 AFTER 24 ITERATIONS 3529 DFT EXCHANGE + CORRELATION ENERGY = -23.0447352403 3530 TOTAL ELECTRON NUMBER = 51.9999104324 3531 3532 ------------ 3533 EIGENVECTORS 3534 ------------ 3535 3536 1 2 3 4 5 3537 -18.8889 -2.2169 -1.2825 -1.2192 -1.2192 3538 A A A A A 3539 1 MO 1 S 0.000370 1.049629 -0.023475 -0.000000 -0.000000 3540 2 MO 1 S 0.000248 0.013576 0.005668 -0.000000 0.000001 3541 3 MO 1 S -0.000035 0.003219 0.001659 -0.000000 0.000001 3542 4 MO 1 X 0.000000 -0.000000 -0.000069 0.684073 0.724287 3543 5 MO 1 Y -0.000000 0.000000 0.000069 0.724287 -0.684073 3544 6 MO 1 Z -0.000294 0.009275 0.968357 -0.000003 0.000101 3545 7 MO 1 X 0.000000 0.000000 -0.000000 0.000824 0.000873 3546 8 MO 1 Y -0.000000 -0.000000 0.000000 0.000873 -0.000824 3547 9 MO 1 Z -0.002443 -0.005385 0.003225 -0.000000 0.000000 3548 10 MO 1 X -0.000000 -0.000000 0.000000 0.000244 0.000258 3549 11 MO 1 Y 0.000000 0.000000 -0.000000 0.000258 -0.000244 3550 12 MO 1 Z 0.000211 0.000853 -0.000010 0.000000 0.000000 3551 13 MO 1 XX -0.000570 -0.029525 -0.008594 0.000000 -0.000000 3552 14 MO 1 YY -0.000570 -0.029525 -0.008594 -0.000000 -0.000000 3553 15 MO 1 ZZ -0.000084 -0.007105 0.017715 0.000000 -0.000000 3554 16 MO 1 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000 3555 17 MO 1 XZ -0.000000 -0.000002 -0.000002 0.000593 0.000628 3556 18 MO 1 YZ 0.000000 0.000002 0.000002 0.000628 -0.000593 3557 19 MO 1 XX 0.000270 0.004694 -0.001958 0.000000 -0.000000 3558 20 MO 1 YY 0.000270 0.004694 -0.001958 -0.000000 -0.000000 3559 21 MO 1 ZZ -0.001830 -0.006023 -0.001828 0.000000 -0.000001 3560 22 MO 1 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3561 23 MO 1 XZ 0.000000 0.000001 0.000000 -0.001299 -0.001375 3562 24 MO 1 YZ -0.000000 -0.000001 -0.000000 -0.001375 0.001298 3563 25 O 2 S 0.992721 -0.006278 -0.034434 -0.000000 -0.000000 3564 26 O 2 S 0.025581 0.010541 0.078903 0.000000 0.000000 3565 27 O 2 X 0.000000 0.000001 0.000004 0.007907 0.008372 3566 28 O 2 Y -0.000000 -0.000001 -0.000004 0.008372 -0.007907 3567 29 O 2 Z -0.000451 -0.011586 -0.058361 -0.000000 0.000001 3568 30 O 2 S 0.013065 0.010808 0.027674 0.000000 0.000000 3569 31 O 2 X 0.000000 0.000000 0.000000 0.003531 0.003739 3570 32 O 2 Y -0.000000 -0.000000 -0.000000 0.003739 -0.003531 3571 33 O 2 Z -0.000371 -0.001711 -0.005315 -0.000000 0.000001 3572 34 O 2 XX -0.008203 -0.001246 0.001075 0.000000 0.000000 3573 35 O 2 YY -0.008203 -0.001246 0.001075 -0.000000 0.000000 3574 36 O 2 ZZ -0.008242 0.002014 0.015316 0.000000 -0.000001 3575 37 O 2 XY 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3576 38 O 2 XZ 0.000000 -0.000000 -0.000001 -0.002144 -0.002270 3577 39 O 2 YZ -0.000000 0.000000 0.000001 -0.002270 0.002144 3578 40 CL 3 S 0.000027 0.000917 -0.002451 -0.000255 0.008921 3579 41 CL 3 S -0.000273 -0.001958 -0.000491 -0.000133 0.004664 3580 42 CL 3 X -0.000016 -0.000450 0.001863 0.000552 -0.005530 3581 43 CL 3 Y 0.000016 0.000450 -0.001863 0.000236 0.005553 3582 44 CL 3 Z -0.000053 0.000189 0.000041 -0.000071 0.002493 3583 45 CL 3 X 0.000134 -0.000174 0.000068 0.000884 -0.001799 3584 46 CL 3 Y -0.000134 0.000174 -0.000068 0.000780 0.001846 3585 47 CL 3 Z 0.000122 -0.000119 0.000770 -0.000042 0.001471 3586 48 CL 4 S 0.000027 0.000917 -0.002451 -0.008921 -0.000255 3587 49 CL 4 S -0.000272 -0.001958 -0.000491 -0.004664 -0.000133 3588 50 CL 4 X 0.000016 0.000450 -0.001863 -0.005552 0.000236 3589 51 CL 4 Y 0.000016 0.000450 -0.001863 -0.005530 -0.000552 3590 52 CL 4 Z -0.000053 0.000189 0.000041 -0.002494 -0.000071 3591 53 CL 4 X -0.000134 0.000174 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END OF RHF CALCULATION ...... 4661 CPU 0: STEP CPU TIME= 7.59 TOTAL CPU TIME= 8.2 ( 0.1 MIN) 4662 TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 148.19% 4663 4664 --------------------------------------------------------------------- 4665 PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX 4666 --------------------------------------------------------------------- 4667 4668 ----------------- 4669 ENERGY COMPONENTS 4670 ----------------- 4671 4672 WAVEFUNCTION NORMALIZATION = 1.0000000000 4673 4674 ONE ELECTRON ENERGY = -720.5536250848 4675 TWO ELECTRON ENERGY = 324.8398490115 4676 NUCLEAR REPULSION ENERGY = 193.0846777663 4677 ------------------ 4678 TOTAL ENERGY = -202.6290983070 4679 4680 ELECTRON-ELECTRON POTENTIAL ENERGY = 324.8398490115 4681 NUCLEUS-ELECTRON POTENTIAL ENERGY = -840.3057212843 4682 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 193.0846777663 4683 ------------------ 4684 TOTAL POTENTIAL ENERGY = -322.3811945065 4685 TOTAL KINETIC ENERGY = 119.7520961995 4686 VIRIAL RATIO (V/T) = 2.6920714103 4687 MEMORY ASSIGNEMENT 4688 I10, I20, I21, I30, I31, I40, I41, I60 = 4689**************************************************************** 4690 LAST = ******** 4691 4692 --------------------------------------- 4693 MULLIKEN AND LOWDIN POPULATION ANALYSES 4694 --------------------------------------- 4695 MEMORY ASSIGNMENT 4696 I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 = 4697******************************************************************************** 4698 LAST = ******** 4699 4700 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 4701 4702 1 2 3 4 5 4703 4704 2.000000 2.000000 2.000000 2.000000 2.000000 4705 4706 1 -0.000585 1.993312 1.924087 1.992356 1.992356 4707 2 2.000586 0.007145 0.075369 0.002481 0.002481 4708 3 -0.000000 -0.000114 0.000136 0.000081 0.002501 4709 4 -0.000000 -0.000114 0.000136 0.002501 0.000081 4710 5 -0.000000 -0.000114 0.000136 0.000081 0.002501 4711 6 -0.000000 -0.000114 0.000136 0.002501 0.000081 4712 4713 6 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-0.000000 -0.000000 0.000000 0.343148 0.000000 5319 63 CL 5 Z -0.000000 -0.000000 0.000000 0.000000 0.352883 5320 64 CL 6 S -0.000000 -0.000032 -0.000001 0.000000 0.000000 5321 65 CL 6 S -0.000032 -0.000162 -0.000212 0.000000 0.000000 5322 66 CL 6 X -0.000001 -0.000212 -0.000002 0.000000 0.000000 5323 67 CL 6 Y -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5324 68 CL 6 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 5325 69 CL 6 X -0.000445 -0.002748 -0.000721 0.000000 0.000000 5326 70 CL 6 Y -0.000000 -0.000000 -0.000000 0.000019 -0.000000 5327 71 CL 6 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000038 5328 5329 61 62 63 64 65 5330 5331 61 CL 5 X 0.601155 5332 62 CL 5 Y -0.000000 0.601154 5333 63 CL 5 Z -0.000000 0.000000 0.623178 5334 64 CL 6 S -0.000445 0.000000 0.000000 0.714609 5335 65 CL 6 S -0.002748 0.000000 0.000000 0.420714 0.351480 5336 66 CL 6 X -0.000721 0.000000 0.000000 0.000000 0.000000 5337 67 CL 6 Y -0.000000 0.000019 -0.000000 -0.000000 0.000000 5338 68 CL 6 Z -0.000000 -0.000000 -0.000038 -0.000000 0.000000 5339 69 CL 6 X -0.006250 -0.000000 0.000000 -0.000000 -0.000000 5340 70 CL 6 Y 0.000000 0.000553 -0.000000 0.000000 0.000000 5341 71 CL 6 Z -0.000000 -0.000000 -0.000651 -0.000000 -0.000000 5342 5343 66 67 68 69 70 5344 5345 66 CL 6 X 0.485157 5346 67 CL 6 Y -0.000000 0.485160 5347 68 CL 6 Z 0.000000 0.000000 0.492229 5348 69 CL 6 X 0.343145 0.000000 0.000000 0.601147 5349 70 CL 6 Y 0.000000 0.343148 0.000000 -0.000000 0.601154 5350 71 CL 6 Z 0.000000 0.000000 0.352885 0.000000 0.000000 5351 5352 71 5353 5354 71 CL 6 Z 0.623181 5355 5356 ----- POPULATIONS IN EACH AO ----- 5357 MULLIKEN LOWDIN 5358 1 MO 1 S 2.10299 0.76725 5359 2 MO 1 S 0.10148 0.69363 5360 3 MO 1 S 0.05391 0.15685 5361 4 MO 1 X 2.00199 1.97584 5362 5 MO 1 Y 2.00199 1.97584 5363 6 MO 1 Z 2.00533 1.90412 5364 7 MO 1 X 0.21429 0.32587 5365 8 MO 1 Y 0.21429 0.32587 5366 9 MO 1 Z 0.08845 0.23273 5367 10 MO 1 X 0.06933 0.14133 5368 11 MO 1 Y 0.06933 0.14133 5369 12 MO 1 Z 0.07799 0.11203 5370 13 MO 1 XX 0.94626 1.14701 5371 14 MO 1 YY 0.94626 1.14701 5372 15 MO 1 ZZ 0.46900 0.63194 5373 16 MO 1 XY 0.40634 0.36646 5374 17 MO 1 XZ 0.45144 0.40451 5375 18 MO 1 YZ 0.45144 0.40451 5376 19 MO 1 XX 0.22375 0.37654 5377 20 MO 1 YY 0.22375 0.37654 5378 21 MO 1 ZZ -0.00947 0.16030 5379 22 MO 1 XY 0.15175 0.41268 5380 23 MO 1 XZ 0.16347 0.30273 5381 24 MO 1 YZ 0.16347 0.30273 5382 25 O 2 S 1.99269 1.97719 5383 26 O 2 S 0.93796 0.75932 5384 27 O 2 X 0.91564 0.87446 5385 28 O 2 Y 0.91564 0.87446 5386 29 O 2 Z 0.96083 0.93897 5387 30 O 2 S 1.05050 0.48927 5388 31 O 2 X 0.62525 0.63615 5389 32 O 2 Y 0.62525 0.63615 5390 33 O 2 Z 0.47187 0.59422 5391 34 O 2 XX -0.01090 0.17634 5392 35 O 2 YY -0.01090 0.17634 5393 36 O 2 ZZ 0.02463 0.21583 5394 37 O 2 XY 0.00022 0.00033 5395 38 O 2 XZ 0.00656 0.00992 5396 39 O 2 YZ 0.00656 0.00992 5397 40 CL 3 S 1.15813 1.01953 5398 41 CL 3 S 0.77442 0.73545 5399 42 CL 3 X 0.84917 0.85610 5400 43 CL 3 Y 0.84917 0.85610 5401 44 CL 3 Z 0.86046 0.87070 5402 45 CL 3 X 0.98099 0.94693 5403 46 CL 3 Y 0.98099 0.94693 5404 47 CL 3 Z 1.02151 0.97964 5405 48 CL 4 S 1.15813 1.01953 5406 49 CL 4 S 0.77442 0.73545 5407 50 CL 4 X 0.84917 0.85610 5408 51 CL 4 Y 0.84917 0.85610 5409 52 CL 4 Z 0.86046 0.87070 5410 53 CL 4 X 0.98099 0.94694 5411 54 CL 4 Y 0.98099 0.94693 5412 55 CL 4 Z 1.02151 0.97964 5413 56 CL 5 S 1.15813 1.01953 5414 57 CL 5 S 0.77442 0.73545 5415 58 CL 5 X 0.84917 0.85610 5416 59 CL 5 Y 0.84917 0.85610 5417 60 CL 5 Z 0.86045 0.87069 5418 61 CL 5 X 0.98100 0.94694 5419 62 CL 5 Y 0.98100 0.94694 5420 63 CL 5 Z 1.02151 0.97964 5421 64 CL 6 S 1.15813 1.01953 5422 65 CL 6 S 0.77442 0.73545 5423 66 CL 6 X 0.84917 0.85609 5424 67 CL 6 Y 0.84918 0.85610 5425 68 CL 6 Z 0.86046 0.87070 5426 69 CL 6 X 0.98099 0.94693 5427 70 CL 6 Y 0.98099 0.94694 5428 71 CL 6 Z 1.02151 0.97964 5429 5430 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 5431 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 5432 5433 1 2 3 4 5 5434 5435 1 12.3549121 5436 2 0.3106648 8.2009872 5437 3 0.2308049 0.0000397 7.2739091 5438 4 0.2308093 0.0000397 -0.0148705 7.2739069 5439 5 0.2308117 0.0000397 -0.0001724 -0.0148695 7.2739079 5440 6 0.2308129 0.0000398 -0.0148706 -0.0001725 -0.0148696 5441 5442 6 5443 5444 6 7.2739019 5445 5446 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 5447 ATOM MULL.POP. LOW.POP. 5448 5449 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 5450 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 5451 1 MO 13.588816 14.785636 5452 1 MO 13.588816 0.411184 14.785636 -0.785636 5453 2 O 8.511811 8.368842 5454 2 O 8.511811 -0.511811 8.368842 -0.368842 5455 3 CL 7.474840 7.211373 5456 3 CL 7.474840 -0.474840 7.211373 -0.211373 5457 4 CL 7.474844 7.211380 5458 4 CL 7.474844 -0.474844 7.211380 -0.211380 5459 5 CL 7.474848 7.211389 5460 5 CL 7.474848 -0.474848 7.211389 -0.211389 5461 6 CL 7.474842 7.211380 5462 6 CL 7.474842 -0.474842 7.211380 -0.211380 5463 5464 ------------------------------- 5465 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 5466 ------------------------------- 5467 5468 BOND BOND BOND 5469 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 5470 1 2 1.690 2.040 1 3 2.523 0.825 1 4 2.523 0.825 5471 1 5 2.523 0.824 1 6 2.523 0.825 5472 5473 TOTAL BONDED FREE 5474 ATOM VALENCE VALENCE VALENCE 5475 1 MO 5.338 5.338 -0.000 5476 2 O 2.180 2.180 0.000 5477 3 CL 0.881 0.881 0.000 5478 4 CL 0.881 0.881 0.000 5479 5 CL 0.881 0.881 0.000 5480 6 CL 0.881 0.881 -0.000 5481 5482 --------------------- 5483 ELECTROSTATIC MOMENTS 5484 --------------------- 5485 5486 POINT 1 X Y Z (BOHR) CHARGE 5487 0.000644 -0.000644 -0.442327 -2.00 (A.U.) 5488 DX DY DZ /D/ (DEBYE) 5489 0.000013 0.000004 1.364628 1.364628 5490 ...... END OF PROPERTY EVALUATION ...... 5491 CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 8.3 ( 0.1 MIN) 5492 TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 149.02% 5493 5494 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 5495 5496 580000 WORDS OF DYNAMIC MEMORY USED 5497 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 5 13:04:58 2019 5498 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. 5499Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5500Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5501Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5502 5503 ---------------------------------------- 5504 CPU timing information for all processes 5505 ======================================== 5506 0: 5.812 + 2.658 = 8.470 5507 1: 5.428 + 2.698 = 8.126 5508 2: 5.277 + 2.457 = 7.735 5509 3: 5.284 + 2.681 = 7.965 5510 ---------------------------------------- 5511Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 5512 ddikick.x: exited gracefully. 5513unset echo 5514----- accounting info ----- 5515Files used on the master node jordan-wkst2 were: 5516-rw-r--r-- 1 shiv users 6580 Aug 5 13:04 /tmp/MoOCl4-sp.F05 5517-rw-r--r-- 1 shiv users 9360832 Aug 5 13:04 /tmp/MoOCl4-sp.F08 5518-rw-r--r-- 1 shiv users 7560672 Aug 5 13:04 /tmp/MoOCl4-sp.F08.001 5519-rw-r--r-- 1 shiv users 10800960 Aug 5 13:04 /tmp/MoOCl4-sp.F08.002 5520-rw-r--r-- 1 shiv users 7200640 Aug 5 13:04 /tmp/MoOCl4-sp.F08.003 5521-rw-r--r-- 1 shiv users 55705600 Aug 5 13:04 /tmp/MoOCl4-sp.F10 5522ls: No match. 5523ls: No match. 5524ls: No match. 5525Mon 05 Aug 2019 01:05:01 PM EDT 55260.168u 0.056s 0:08.86 2.3% 0+0k 0+16io 0pf+0w 5527