1----- GAMESS execution script 'rungms' ----- 2This job is running on host n118 3under operating system Linux at Thu Jul 14 18:57:48 EDT 2016 4PBS has assigned the following compute nodes to this run: 5n118 6Available scratch disk space at beginning of the job is 7Filesystem Size Used Avail Use% Mounted on 8/dev/sda2 229G 29K 217G 1% /scratch 9Copying input file aldet1.inp.gamin to your run's scratch directory... 10Copying input file aldet1.inp to your run's scratch directory... 11 ****************************************************** 12 * GAMESS VERSION = 1 MAY 2013 (R1) * 13 * FROM IOWA STATE UNIVERSITY * 14 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 15 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 16 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 17 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 18 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 19 **************** 64 BIT INTEL VERSION **************** 20 21 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 22 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 23 CONTRIBUTIONS TO THE CODE: 24 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 25 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 26 BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, 27 ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, 28 MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, 29 NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, 30 SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, 31 JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, 32 TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV 33 34 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 35 IOWA STATE UNIVERSITY: 36 JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 37 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 38 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 39 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 40 UNIVERSITY OF AARHUS: FRANK JENSEN 41 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 42 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 43 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 44 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 45 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 46 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 47 MIE UNIVERSITY: HIROAKI UMEDA 48 MICHIGAN STATE UNIVERSITY: 49 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 50 WEI LI, PIOTR PIECUCH 51 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 52 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 53 OLIVIER QUINET, BENOIT CHAMPAGNE 54 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 55 INSTITUTE FOR MOLECULAR SCIENCE: 56 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 57 UNIVERSITY OF NOTRE DAME: DAN CHIPMAN 58 KYUSHU UNIVERSITY: 59 HARUYUKI NAKANO, 60 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 61 HIROTOSHI MORI AND EISAKU MIYOSHI 62 PENNSYLVANIA STATE UNIVERSITY: 63 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 64 SHARON HAMMES-SCHIFFER 65 WASEDA UNIVERSITY: 66 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 67 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI 68 NANJING UNIVERSITY: SHUHUA LI 69 UNIVERSITY OF NEBRASKA: 70 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 71 UNIVERSITY OF ZURICH: 72 ROBERTO PEVERATI, KIM BALDRIDGE 73 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 74 MARIA BARYSZ 75 76 77 PARALLEL VERSION RUNNING ON 8 PROCESSORS IN 1 NODES. 78 79 EXECUTION OF GAMESS BEGUN Thu Jul 14 18:57:49 2016 80 81 ECHO OF THE FIRST FEW INPUT CARDS - 82 INPUT CARD> $SYSTEM MWORDS=200 MEMDDI=100 $END 83 INPUT CARD> $BASIS GBASIS=CCD $END 84 INPUT CARD> $CONTRL SCFTYP=mcscf ispher=1 $END 85 INPUT CARD> $mcscf cistep=aldet $end 86 INPUT CARD> $DET ncore=0 nact=1 nels=2 nstate=1 $end 87 INPUT CARD> $GUESS GUESS=hcore $END 88 INPUT CARD> 89 INPUT CARD> $DATA 90 INPUT CARD>h2 91 INPUT CARD>dnh 4 92 INPUT CARD> 93 INPUT CARD>H 1 0.00 0.00 0.37 94 INPUT CARD> $END 95 INPUT CARD> 96 200000000 WORDS OF MEMORY AVAILABLE 97 98 BASIS OPTIONS 99 ------------- 100 GBASIS=CCD IGAUSS= 0 POLAR=NONE 101 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 102 NPFUNC= 0 DIFFS= F BASNAM= 103 104 105 RUN TITLE 106 --------- 107 h2 108 109 THE POINT GROUP OF THE MOLECULE IS DNH 110 THE ORDER OF THE PRINCIPAL AXIS IS 4 111 112 ATOM ATOMIC COORDINATES (BOHR) 113 CHARGE X Y Z 114 H 1.0 0.0000000000 0.0000000000 -0.6991986155 115 H 1.0 0.0000000000 0.0000000000 0.6991986155 116 117 INTERNUCLEAR DISTANCES (ANGS.) 118 ------------------------------ 119 120 1 H 2 H 121 122 1 H 0.0000000 0.7400000 * 123 2 H 0.7400000 * 0.0000000 124 125 * ... LESS THAN 3.000 126 127 128 ATOMIC BASIS SET 129 ---------------- 130 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 131 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 132 133 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 134 135 H 136 137 4 S 1 13.0100000 0.033498726390 138 4 S 2 1.9620000 0.234800801174 139 4 S 3 0.4446000 0.813682957883 140 141 5 S 4 0.1220000 1.000000000000 142 143 6 P 5 0.7270000 1.000000000000 144 145 TOTAL NUMBER OF BASIS SET SHELLS = 6 146 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 10 147 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. 148 THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. 149 NUMBER OF ELECTRONS = 2 150 CHARGE OF MOLECULE = 0 151 SPIN MULTIPLICITY = 1 152 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1 153 NUMBER OF OCCUPIED ORBITALS (BETA ) = 1 154 TOTAL NUMBER OF ATOMS = 2 155 THE NUCLEAR REPULSION ENERGY IS 0.7151043909 156 157 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, 158 ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 159 160 $CONTRL OPTIONS 161 --------------- 162 SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN 163 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 164 DFTTYP=NONE TDDFT =NONE 165 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE 166 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F 167 ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS 168 PLTORB= F MOLPLT= F AIMPAC= F FRIEND= 169 NPRINT= 7 IREST = 0 GEOM =INPUT 170 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 171 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 172 173 $SYSTEM OPTIONS 174 --------------- 175 REPLICATED MEMORY= 200000000 WORDS (ON EVERY NODE). 176 DISTRIBUTED MEMDDI= 100 MILLION WORDS IN AGGREGATE, 177 MEMDDI DISTRIBUTED OVER 8 PROCESSORS IS 12500000 WORDS/PROCESSOR. 178 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 212500000 WORDS. 179 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 180 PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F 181 MXSEQ2= 300 MXSEQ3= 150 182 183 ---------------- 184 PROPERTIES INPUT 185 ---------------- 186 187 MOMENTS FIELD POTENTIAL DENSITY 188 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 189 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 190 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 191 IEMINT= 0 IEFINT= 0 IEDINT= 0 192 MORB = 0 193 194 ------------------------------- 195 INTEGRAL TRANSFORMATION OPTIONS 196 ------------------------------- 197 NWORD = 0 198 CUTOFF = 1.0E-09 MPTRAN = 0 199 DIRTRF = F AOINTS =DUP 200 201 ---------------------- 202 MCSCF INPUT PARAMETERS 203 ---------------------- 204 CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F 205 SECULAR EQUATION METHOD CISTEP = ALDET 206 --- GENERAL INPUT OPTIONS: 207 MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05 208 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 209 EKT = F NPUNCH= 2 NWORD = 0 210 REGENERATE CI AFTER CONVERGENCE = NONE 211 DIABATIZATION AFTER CONVERGENCE = F 212 --- INPUT FOR SOSCF CONVERGER: 213 FORS = T NOFO = 1 214 215 ---------------------- 216 INTEGRAL INPUT OPTIONS 217 ---------------------- 218 NOPK = 1 NORDER= 0 SCHWRZ= F 219 220 ------------------------------------------ 221 THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16 222 ------------------------------------------ 223 224 -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- 225 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS 226 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 10 227 228 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 229 A1G = 3 A1U = 0 B1G = 0 B1U = 0 A2G = 0 230 A2U = 3 B2G = 0 B2U = 0 EG = 1 EU = 1 231 232 ..... DONE SETTING UP THE RUN ..... 233 CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 234 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% 235 236 ******************** 237 1 ELECTRON INTEGRALS 238 ******************** 239 TIME TO DO DIPOLE INTEGRALS= 0.00 240 ...... END OF ONE-ELECTRON INTEGRALS ...... 241 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 242 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% 243 244 ------------- 245 GUESS OPTIONS 246 ------------- 247 GUESS =HCORE NORB = 0 NORDER= 0 248 MIX = F PRTMO = F PUNMO = F 249 TOLZ = 1.0E-08 TOLE = 1.0E-05 250 SYMDEN= F PURIFY= F 251 252 INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE. 253 254 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 255 1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 256 1=A1G 2=A2U 3=A1G 4=A2U 5=EU 6=EU 7=A1G 257 8=EG 9=EG 10=A2U 258 ...... END OF INITIAL ORBITAL SELECTION ...... 259 CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 260 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% 261 262 ---------------------- 263 AO INTEGRAL TECHNOLOGY 264 ---------------------- 265 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 266 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 267 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 268 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 269 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 270 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 271 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 272 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 273 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 274 275 -------------------- 276 2 ELECTRON INTEGRALS 277 -------------------- 278 279 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 280 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 281 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89377 WORDS OF MEMORY. 282 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 283 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 284 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 285 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34 286 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 84 287 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 169 288 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 512 289 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 290 ...... END OF TWO-ELECTRON INTEGRALS ..... 291 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) 292 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% 293 294 ----------------- 295 MCSCF CALCULATION 296 ----------------- 297 298 ----- NUCLEAR ENERGY ----- = 0.7151043909 299 300 -------------------------------------------------- 301 AMES LABORATORY DETERMINANTAL FULL CI 302 PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG 303 -------------------------------------------------- 304 305 THE POINT GROUP = C1 306 THE STATE SYMMETRY = A 307 NUMBER OF CORE ORBITALS = 0 308 NUMBER OF ACTIVE ORBITALS = 1 309 NUMBER OF ALPHA ELECTRONS = 1 ( 1 ACTIVE) 310 NUMBER OF BETA ELECTRONS = 1 ( 1 ACTIVE) 311 NUMBER OF OCCUPIED ORBITALS = 1 312 NUMBER OF CI STATES REQUESTED = 1 313 NUMBER OF CI STARTING VECTORS = 1 314 MAX. NO. OF CI EXPANSION VECTORS = 10 315 SIZE OF INITIAL CI GUESS MATRIX = 300 316 MAX. NO. OF CI ITERS/STATE = 100 317 CI DIAGONALIZATION CRITERION = 1.00E-05 318 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. 319 STATE= 1 DM2 WEIGHT= 1.00000 320 321 CORRELATION ENERGY ANALYSIS = F 322 323 SYMMETRIES FOR THE 0 CORE, 1 ACTIVE ARE 324 325 ACTIVE= A 326 OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 361 WORDS 327 WITH A MAXIMUM OF 81 PHYSICAL RECORDS OF 2048 WORDS 328 329 ------------------------------ 330 CASSCF INTEGRAL TRANSFORMATION 331 ------------------------------ 332 AO INTEGRALS WILL BE READ IN FROM DISK... 333 334 NUMBER OF CORE MOLECULAR ORBITALS = 0 335 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 1 336 TOTAL NUMBER OF MOLECULAR ORBITALS = 10 337 TOTAL NUMBER OF ATOMIC ORBITALS = 10 338 MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 60888 339 340 ----- CHOOSING THREE STEPS TRANSFORMATION ----- 341 NUMBER OF WORDS USED = 60415 342 NUMBER OF WORDS AVAILABLE = 200000000 343 NUMBER OF PASSES = 8 344 PASS # 1 COMPLETED IN 0.0 SECONDS. 345 PASS # 2 IS ASSIGNED TO A DIFFERENT PROCESSOR. 346 PASS # 3 IS ASSIGNED TO A DIFFERENT PROCESSOR. 347 PASS # 4 COMPLETED IN 0.0 SECONDS. 348 PASS # 5 IS ASSIGNED TO A DIFFERENT PROCESSOR. 349 PASS # 6 COMPLETED IN 0.0 SECONDS. 350 PASS # 7 IS ASSIGNED TO A DIFFERENT PROCESSOR. 351 PASS # 8 IS ASSIGNED TO A DIFFERENT PROCESSOR. 352 353 ----- NUCLEAR REPULSION ENERGY = 0.71510439 354 ----- FROZEN CORE ENERGY = 0.00000000 355 356 ... SYMMETRY ... CPU = 0.00 357 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.00 358 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 359 360 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 27 361 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 1 362 ..... END OF CAS INTEGRAL TRANSFORMATION ..... 363 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 364 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.25% 365 366 -------------------------------------------------- 367 AMES LABORATORY DETERMINANTAL FULL CI 368 PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG 369 -------------------------------------------------- 370 371 THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A 372 IN POINT GROUP C1 WITH SZ= 0.0 IS 1 373 WHICH INCLUDES 1 CSFS WITH S= 0.0 374 THE DETERMINANT FULL CI REQUIRES 169336 WORDS 375 SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... 376 377 CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 378 PRINTING ALL NON-ZERO CI COEFFICIENTS 379 380 STATE 1 ENERGY= -1.0748118304 S= 0.00 SZ= 0.00 SPACE SYM=A 381 382ALP|BET| COEFFICIENT 383---|---|------------ 384 1 | 1 | 1.0000000 385 ..... DONE WITH DETERMINANT CI COMPUTATION ..... 386 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 387 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.25% 388 389 -------------------------------------------------- 390 ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION 391 PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG 392 -------------------------------------------------- 393 394 30047 WORDS WILL BE USED TO FORM THE DENSITIES 395 THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) 396 STATE= 1 ENERGY= -1.0748118304 WEIGHT= 1.00000 S= 0.00 397 SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1 398 1 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15 399 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX ..... 400 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 401 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.25% 402 403 -------------------------------------- 404 APPROXIMATE SECOND-ORDER MCSCF PROGRAM 405 -------------------------------------- 406 PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS 407 408 NUMBER OF WORDS NEEDED = 30762 409 NUMBER AVAILABLE = 200000000 410 411 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000 412 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.000 413 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000 414 MICIT = 1 ASYMM = 0.288862 ROTMAX = 0.083882 415 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 416 MICIT = 2 ASYMM = 0.178137 ROTMAX = 0.017169 417 MICIT = 3 ASYMM = 0.154990 ROTMAX = 0.018357 418 MICIT = 4 ASYMM = 0.130334 ROTMAX = 0.015471 419 MICIT = 5 ASYMM = 0.109421 ROTMAX = 0.013180 420 ..... DONE WITH CASSCF ORBITAL UPDATE ..... 421 CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.1 ( 0.0 MIN) 422 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 37.50% 423 424 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 425 1 -1.074811830 -0.074811830 0.288862 3 1 8.388E-02 5 0.0000 426 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 427 2 -1.127659918 -0.052848088 0.041446 3 1 3.746E-04 1 0.0000 428 3 -1.128647421 -0.000987504 0.008105 3 1 2.726E-05 1 0.0000 429 4 -1.128699921 -0.000052500 0.000844 7 1 3.152E-08 1 0.0000 430 5 -1.128700091 -0.000000169 0.000093 7 1 6.489E-10 1 0.0000 431 6 -1.128700093 -0.000000002 0.000000 3 1 4.389E-15 1 0.0000 432 433 -------------------- 434 LAGRANGIAN CONVERGED 435 -------------------- 436 437 FINAL MCSCF ENERGY IS -1.1287000929 AFTER 6 ITERATIONS 438 439 -MCCI- BASED ON OPTIMIZED ORBITALS 440 ---------------------------------- 441 442 PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, 443 THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT 444 CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH 445 THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE 446 CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU 447 MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. 448 449 CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 450 PRINTING ALL NON-ZERO CI COEFFICIENTS 451 452 STATE 1 ENERGY= -1.1287000929 S= 0.00 SZ= 0.00 SPACE SYM=A 453 454ALP|BET| COEFFICIENT 455---|---|------------ 456 1 | 1 | 1.0000000 457 458 DENSITY MATRIX OVER ACTIVE MO-S 459 460 1 461 462 1 2.0000000 463 464 * * * WARNING * * * 465 YOUR NATURAL ORBITALS HAVE 1 DOUBLY OCCUPIED ACTIVE ORBITALS. 466 AT THE VERY LEAST, THIS IS A WASTE OF COMPUTER TIME, 467 BUT IT MAY REVEAL A FLAW IN YOUR MCSCF COMPUTATION: 468 CHECK YOUR FORMULATION OF THE ACTIVE SPACE, 469 AS WELL AS MECHANICAL THINGS LIKE STARTING ORBITALS. 470 471 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 472 0 FILLED, 1 ACTIVE, AND 9 VIRTUAL ORBITALS WILL BE CANONICALIZED 473 474 ---------------------- 475 MCSCF NATURAL ORBITALS 476 ---------------------- 477 478 1 479 2.0000 480 A1G 481 1 H 1 S 0.403665 482 2 H 1 S 0.173763 483 3 H 1 X 0.000000 484 4 H 1 Y 0.000000 485 5 H 1 Z 0.022497 486 6 H 2 S 0.403665 487 7 H 2 S 0.173763 488 8 H 2 X 0.000000 489 9 H 2 Y 0.000000 490 10 H 2 Z -0.022497 491 492 LZ VALUE ANALYSIS FOR THE MOS 493 ---------------------------------------- 494 MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) 495 MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) 496 MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) 497 MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) 498 MO 5 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) 499 MO 6 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) 500 MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) 501 MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) 502 MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) 503 MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) 504 505 ------------------------ 506 MCSCF OPTIMIZED ORBITALS 507 ------------------------ 508 509 1 2 3 4 5 510 -0.5924 0.1974 0.4793 0.9373 1.2929 511 A1G A2U A1G A2U EU 512 1 H 1 S 0.403665 0.150244 -0.700108 -0.760674 0.000000 513 2 H 1 S 0.173763 1.958656 0.726373 1.617343 0.000000 514 3 H 1 X 0.000000 0.000000 0.000000 0.000000 0.579044 515 4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 516 5 H 1 Z 0.022497 0.014254 -0.011266 0.410218 0.000000 517 6 H 2 S 0.403665 -0.150244 -0.700108 0.760674 0.000000 518 7 H 2 S 0.173763 -1.958656 0.726373 -1.617343 0.000000 519 8 H 2 X 0.000000 0.000000 0.000000 0.000000 0.579044 520 9 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 521 10 H 2 Z -0.022497 0.014254 0.011266 0.410218 0.000000 522 523 6 7 8 9 10 524 1.2929 1.9570 2.0435 2.0435 3.6105 525 EU A1G EG EG A2U 526 1 H 1 S 0.000000 -0.443728 0.000000 0.000000 2.686181 527 2 H 1 S 0.000000 0.221065 0.000000 0.000000 0.050584 528 3 H 1 X 0.000000 0.000000 0.000000 0.991350 0.000000 529 4 H 1 Y 0.579044 0.000000 0.991350 0.000000 0.000000 530 5 H 1 Z 0.000000 0.726901 0.000000 0.000000 2.026754 531 6 H 2 S 0.000000 -0.443728 0.000000 0.000000 -2.686181 532 7 H 2 S 0.000000 0.221065 0.000000 0.000000 -0.050584 533 8 H 2 X 0.000000 0.000000 0.000000 -0.991350 0.000000 534 9 H 2 Y 0.579044 0.000000 -0.991350 0.000000 0.000000 535 10 H 2 Z 0.000000 -0.726901 0.000000 0.000000 2.026754 536 .....DONE WITH MCSCF ITERATIONS..... 537 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN) 538 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 30.00% 539 540 ---------------------------------------------------------------- 541 PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION 542 ---------------------------------------------------------------- 543 544 ----------------- 545 ENERGY COMPONENTS 546 ----------------- 547 548 WAVEFUNCTION NORMALIZATION = 1.0000000000 549 550 ONE ELECTRON ENERGY = -2.5027869625 551 TWO ELECTRON ENERGY = 0.6589824787 552 NUCLEAR REPULSION ENERGY = 0.7151043909 553 ------------------ 554 TOTAL ENERGY = -1.1287000929 555 556 ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6589824787 557 NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.5999685096 558 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909 559 ------------------ 560 TOTAL POTENTIAL ENERGY = -2.2258816400 561 TOTAL KINETIC ENERGY = 1.0971815470 562 VIRIAL RATIO (V/T) = 2.0287268283 563 564 --------------------------------------- 565 MULLIKEN AND LOWDIN POPULATION ANALYSES 566 --------------------------------------- 567 568 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 569 570 1 571 572 2.000000 573 574 1 1.000000 575 2 1.000000 576 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. 577 IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. 578 THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. 579 580 ----- POPULATIONS IN EACH AO ----- 581 MULLIKEN LOWDIN 582 1 H 1 S 0.69705 0.59526 583 2 H 1 S 0.29068 0.37365 584 3 H 1 X 0.00000 0.00000 585 4 H 1 Y 0.00000 0.00000 586 5 H 1 Z 0.01227 0.03109 587 6 H 2 S 0.69705 0.59526 588 7 H 2 S 0.29068 0.37365 589 8 H 2 X 0.00000 0.00000 590 9 H 2 Y 0.00000 0.00000 591 10 H 2 Z 0.01227 0.03109 592 593 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 594 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 595 596 1 2 597 598 1 0.5794395 599 2 0.4205605 0.5794395 600 601 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 602 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 603 1 H 1.000000 0.000000 1.000000 0.000000 604 2 H 1.000000 0.000000 1.000000 0.000000 605 606 MULLIKEN SPHERICAL HARMONIC POPULATIONS 607 ATOM S P D F G H I TOTAL 608 1 H 0.99 0.01 0.00 0.00 0.00 0.00 0.00 1.00 609 2 H 0.99 0.01 0.00 0.00 0.00 0.00 0.00 1.00 610 611 --------------------- 612 ELECTROSTATIC MOMENTS 613 --------------------- 614 615 POINT 1 X Y Z (BOHR) CHARGE 616 0.000000 0.000000 0.000000 0.00 (A.U.) 617 DX DY DZ /D/ (DEBYE) 618 0.000000 0.000000 0.000000 0.000000 619 ...... END OF PROPERTY EVALUATION ...... 620 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN) 621 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 30.00% 622 580000 WORDS OF DYNAMIC MEMORY USED 623 EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jul 14 18:57:50 2016 624 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. 625 626 ---------------------------------------- 627 CPU timing information for all processes 628 ======================================== 629 0: 0.62 + 0.57 = 0.120 630 1: 0.57 + 0.62 = 0.120 631 2: 0.76 + 0.58 = 0.135 632 3: 0.56 + 0.67 = 0.124 633 4: 0.45 + 0.64 = 0.110 634 5: 0.60 + 0.68 = 0.129 635 6: 0.44 + 0.67 = 0.112 636 7: 0.68 + 0.67 = 0.136 637 8: 0.345 + 1.654 = 2.00 638 9: 0.451 + 1.553 = 2.05 639 10: 0.442 + 1.556 = 1.999 640 11: 0.462 + 1.636 = 2.99 641 12: 0.474 + 1.740 = 2.215 642 13: 0.459 + 1.759 = 2.219 643 14: 0.444 + 1.698 = 2.143 644 15: 0.448 + 1.524 = 1.973 645 ---------------------------------------- 646-rw------- 1 keg56 kjordan 242 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F05 647-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08 648-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08.001 649-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08.002 650-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08.003 651-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08.004 652-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08.005 653-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08.006 654-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F08.007 655-rw------- 1 keg56 kjordan 177K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09 656-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09.001 657-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09.002 658-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09.003 659-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09.004 660-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09.005 661-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09.006 662-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F09.007 663-rw------- 1 keg56 kjordan 1.8M Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F10 664-rw------- 1 keg56 kjordan 40 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F12 665-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13 666-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.001 667-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.002 668-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.003 669-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.004 670-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.005 671-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.006 672-rw------- 1 keg56 kjordan 312 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F13.007 673-rw------- 1 keg56 kjordan 176K Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F15 674-rw------- 1 keg56 kjordan 960 Jul 14 18:57 /scratch/3639572.clusman0a.frank.sam.pitt.edu/aldet1.F23 675