1----- GAMESS execution script 'rungms' ----- 2This job is running on host jordan-wkst2 3under operating system Linux at Mon 05 Aug 2019 01:05:39 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 water_cis_dets.inp to your run's scratch directory... 10cp water_cis_dets.inp /tmp/water_cis_dets.F05 11unset echo 12 13Assuming a single but multicore node. 14 15/opt/gamess/ddikick.x /opt/gamess/gamess.00.x water_cis_dets -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 water_cis_dets 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 13:05:40 2019 102 103 ECHO OF THE FIRST FEW INPUT CARDS - 104 INPUT CARD> $contrl scftyp=rhf cityp=cis runtyp=energy exetyp=run 105 INPUT CARD> units=angs 106 INPUT CARD> AIMPAC=.t. $end 107 INPUT CARD> $basis gbasis=sto ngauss=3 $end 108 INPUT CARD> $cis hamtyp=dets nstate=10 istate=1 cisprp=.t. $end 109 INPUT CARD> $data 110 INPUT CARD>water 111 INPUT CARD>C1 112 INPUT CARD> O 8 0.000000 0.000000 0.000000 113 INPUT CARD> H 1 0.990000 0.000000 0.000000 114 INPUT CARD> H 1 -0.272881 0.951649 0.000000 115 INPUT CARD> $end 116 INPUT CARD> 117 1000000 WORDS OF MEMORY AVAILABLE 118 119 BASIS OPTIONS 120 ------------- 121 GBASIS=STO IGAUSS= 3 POLAR=NONE 122 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 123 NPFUNC= 0 DIFFS= F BASNAM= 124 125 126 RUN TITLE 127 --------- 128 water 129 130 THE POINT GROUP OF THE MOLECULE IS C1 131 THE ORDER OF THE PRINCIPAL AXIS IS 0 132 133 ATOM ATOMIC COORDINATES (BOHR) 134 CHARGE X Y Z 135 O 8.0 0.0000000000 0.0000000000 0.0000000000 136 H 1.0 1.8708287278 0.0000000000 0.0000000000 137 H 1.0 -0.5156703173 1.7983558465 0.0000000000 138 139 INTERNUCLEAR DISTANCES (ANGS.) 140 ------------------------------ 141 142 1 O 2 H 3 H 143 144 1 O 0.0000000 0.9900000 * 0.9899999 * 145 2 H 0.9900000 * 0.0000000 1.5812983 * 146 3 H 0.9899999 * 1.5812983 * 0.0000000 147 148 * ... LESS THAN 3.000 149 150 151 ATOMIC BASIS SET 152 ---------------- 153 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 154 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 155 156 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 157 158 O 159 160 1 S 1 130.7093214 0.154328967295 161 1 S 2 23.8088661 0.535328142282 162 1 S 3 6.4436083 0.444634542185 163 164 2 L 4 5.0331513 -0.099967229187 0.155916274999 165 2 L 5 1.1695961 0.399512826089 0.607683718598 166 2 L 6 0.3803890 0.700115468880 0.391957393099 167 168 H 169 170 3 S 7 3.4252509 0.154328967295 171 3 S 8 0.6239137 0.535328142282 172 3 S 9 0.1688554 0.444634542185 173 174 H 175 176 4 S 10 3.4252509 0.154328967295 177 4 S 11 0.6239137 0.535328142282 178 4 S 12 0.1688554 0.444634542185 179 180 TOTAL NUMBER OF BASIS SET SHELLS = 4 181 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 182 NUMBER OF ELECTRONS = 10 183 CHARGE OF MOLECULE = 0 184 SPIN MULTIPLICITY = 1 185 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 186 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 187 TOTAL NUMBER OF ATOMS = 3 188 THE NUCLEAR REPULSION ENERGY IS 8.8870072224 189 190 $CONTRL OPTIONS 191 --------------- 192 SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN 193 MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE 194 DFTTYP=NONE TDDFT =NONE 195 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE 196 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F 197 ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS 198 PLTORB= F MOLPLT= F AIMPAC= T FRIEND= 199 NPRINT= 7 IREST = 0 GEOM =INPUT 200 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 201 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 202 203 $SYSTEM OPTIONS 204 --------------- 205 REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). 206 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 207 MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. 208 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. 209 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 210 PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F 211 MXSEQ2= 300 MXSEQ3= 150 mem10= 0 212 213 ---------------- 214 PROPERTIES INPUT 215 ---------------- 216 217 MOMENTS FIELD POTENTIAL DENSITY 218 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 219 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 220 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 221 IEMINT= 0 IEFINT= 0 IEDINT= 0 222 MORB = 0 223 EXTRAPOLATION IN EFFECT 224 ORBITAL PRINTING OPTION: NPREO= 1 7 2 1 225 226 ------------------------------- 227 INTEGRAL TRANSFORMATION OPTIONS 228 ------------------------------- 229 NWORD = 0 230 CUTOFF = 1.0E-09 MPTRAN = 0 231 DIRTRF = F AOINTS =DUP 232 233 ---------------------- 234 INTEGRAL INPUT OPTIONS 235 ---------------------- 236 NOPK = 1 NORDER= 0 SCHWRZ= F 237 238 *** WARNING *** 239 OBSOLETE KEYWORD SPELLING -ISTATE- FOUND IN $CIS, 240 FROM NOW ON, PLEASE GIVE SPELL THIS AS -IROOT- 241 242 243 ------------------------------ 244 CI-SINGLES CONTROL INFORMATION 245 ------------------------------ 246 NACORE = 1 NBCORE = 1 247 NSTATE = 10 IROOT = 1 248 HAMTYP = DETS SAP MULT = 1 249 DIAGZN = DAVID MXVEC = 80 250 NDAVIT = 50 DAVCVG = 1.00E-05 251 CISPRP = T NGSVEC = 20 252 MNMEDG = F MNMEOP = F 253 CHFSLV = CONJG RDCISV = F 254 DGAPRX = T 255 256 NUMBER OF CORE -A- ORBITALS = 1 257 NUMBER OF CORE -B- ORBITALS = 1 258 NUMBER OF OCC. -A- ORBITALS = 5 259 NUMBER OF OCC. -B- ORBITALS = 5 260 NUMBER OF MOLECULAR ORBITALS = 7 261 NUMBER OF BASIS FUNCTIONS = 7 262 263 264 ------------------------------------------ 265 THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 266 ------------------------------------------ 267 268 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 269 A = 7 270 271 ..... DONE SETTING UP THE RUN ..... 272 CPU 0: STEP CPU TIME= 0.18 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 273 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 225.00% 274 275 ******************** 276 1 ELECTRON INTEGRALS 277 ******************** 278 ...... END OF ONE-ELECTRON INTEGRALS ...... 279 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 280 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 230.00% 281 282 ------------- 283 GUESS OPTIONS 284 ------------- 285 GUESS =HUCKEL NORB = 0 NORDER= 0 286 MIX = F PRTMO = F PUNMO = F 287 TOLZ = 1.0E-08 TOLE = 1.0E-05 288 SYMDEN= F PURIFY= F 289 290 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 291 HUCKEL GUESS REQUIRES 2620 WORDS. 292 293 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 294 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 295 2=A 3=A 4=A 5=A 6=A 7=A 296 ...... END OF INITIAL ORBITAL SELECTION ...... 297 CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 298 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 218.18% 299 300 ---------------------- 301 AO INTEGRAL TECHNOLOGY 302 ---------------------- 303 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 304 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 305 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 306 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 307 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 308 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 309 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 310 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 311 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 312 313 -------------------- 314 2 ELECTRON INTEGRALS 315 -------------------- 316 317 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 318 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 319 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. 320 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 321 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 322 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 33 323 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 33 324 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 206 325 4 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 326 ...... END OF TWO-ELECTRON INTEGRALS ..... 327 CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.3 ( 0.0 MIN) 328 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 200.00% 329 330 -------------------------- 331 RHF SCF CALCULATION 332 -------------------------- 333 334 NUCLEAR ENERGY = 8.8870072224 335 MAXIT = 30 NPUNCH= 2 336 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F 337 DENSITY MATRIX CONV= 1.00E-06 338 MEMORY REQUIRED FOR RHF ITERS= 30441 WORDS. 339 340 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 341 1 0 0 -74.7981539440 -74.7981539440 0.585814612 0.000000000 342 2 1 0 -74.9499878503 -0.1518339063 0.180197669 0.000000000 343 3 2 0 -74.9626905265 -0.0127026762 0.060203036 0.000000000 344 4 3 0 -74.9640834590 -0.0013929325 0.020782027 0.000000000 345 5 4 0 -74.9642853914 -0.0002019324 0.007719362 0.000000000 346 6 0 0 -74.9643205277 -0.0000351362 0.005056645 0.000000000 347 7 1 0 -74.9643287836 -0.0000082560 0.000126896 0.000000000 348 8 2 0 -74.9643287906 -0.0000000069 0.000045747 0.000000000 349 9 3 0 -74.9643287917 -0.0000000011 0.000017697 0.000000000 350 10 4 0 -74.9643287919 -0.0000000002 0.000007222 0.000000000 351 11 5 0 -74.9643287920 -0.0000000000 0.000003052 0.000000000 352 12 6 0 -74.9643287920 -0.0000000000 0.000001318 0.000000000 353 13 7 0 -74.9643287920 -0.0000000000 0.000000577 0.000000000 354 355 ----------------- 356 DENSITY CONVERGED 357 ----------------- 358 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 359 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 360 361 FINAL RHF ENERGY IS -74.9643287920 AFTER 13 ITERATIONS 362 363 ------------ 364 EIGENVECTORS 365 ------------ 366 367 1 2 3 4 5 368 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 369 A A A A A 370 1 O 1 S 0.994203 -0.234218 -0.000000 0.100458 -0.000000 371 2 O 1 S 0.025916 0.845882 0.000000 -0.521395 -0.000000 372 3 O 1 X 0.002403 0.070441 0.481821 0.465965 -0.000000 373 4 O 1 Y 0.003189 0.093479 -0.363078 0.618357 -0.000000 374 5 O 1 Z 0.000000 -0.000000 0.000000 0.000000 1.000000 375 6 H 2 S -0.005627 0.156449 0.446377 0.289064 -0.000000 376 7 H 3 S -0.005627 0.156449 -0.446377 0.289064 -0.000000 377 378 6 7 379 0.5707 0.7086 380 A A 381 1 O 1 S -0.128351 0.000000 382 2 O 1 S 0.832526 -0.000000 383 3 O 1 X 0.440906 0.779855 384 4 O 1 Y 0.585101 -0.587663 385 5 O 1 Z -0.000000 0.000000 386 6 H 2 S -0.775801 -0.808915 387 7 H 3 S -0.775801 0.808916 388 ...... END OF RHF CALCULATION ...... 389 CPU 0: STEP CPU TIME= 0.07 TOTAL CPU TIME= 0.3 ( 0.0 MIN) 390 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 157.14% 391 392 ---------------------------------------------------------------- 393 PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION 394 ---------------------------------------------------------------- 395 396 ----------------- 397 ENERGY COMPONENTS 398 ----------------- 399 400 WAVEFUNCTION NORMALIZATION = 1.0000000000 401 402 ONE ELECTRON ENERGY = -121.8401714153 403 TWO ELECTRON ENERGY = 37.9888354010 404 NUCLEAR REPULSION ENERGY = 8.8870072224 405 ------------------ 406 TOTAL ENERGY = -74.9643287920 407 408 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888354010 409 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570317288 410 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870072224 411 ------------------ 412 TOTAL POTENTIAL ENERGY = -149.4811891055 413 TOTAL KINETIC ENERGY = 74.5168603135 414 VIRIAL RATIO (V/T) = 2.0060049293 415 416 ...... PI ENERGY ANALYSIS ...... 417 418 ENERGY ANALYSIS: 419 FOCK ENERGY= -45.8625004361 420 BARE H ENERGY= -121.8401714153 421 ELECTRONIC ENERGY = -83.8513359257 422 KINETIC ENERGY= 74.5168603135 423 N-N REPULSION= 8.8870072224 424 TOTAL ENERGY= -74.9643287033 425 SIGMA PART(1+2)= -76.0328769524 426 (K,V1,2)= 69.4593978615 -176.4390805300 30.9468057162 427 PI PART(1+2)= -7.8184589734 428 (K,V1,2)= 5.0574624520 -19.9179511988 7.0420297734 429 SIGMA SKELETON, ERROR= -67.1458697299 -0.0000000000 430 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 431 ...... END OF PI ENERGY ANALYSIS ...... 432 433 --------------------------------------- 434 MULLIKEN AND LOWDIN POPULATION ANALYSES 435 --------------------------------------- 436 437 ----- POPULATIONS IN EACH AO ----- 438 MULLIKEN LOWDIN 439 1 O 1 S 1.99775 1.99609 440 2 O 1 S 1.83608 1.69744 441 3 O 1 X 1.19859 1.22003 442 4 O 1 Y 1.30678 1.32430 443 5 O 1 Z 2.00000 2.00000 444 6 H 2 S 0.83039 0.88107 445 7 H 3 S 0.83039 0.88107 446 447 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 448 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 449 450 1 2 3 451 452 1 7.8244435 453 2 0.2573856 0.6146365 454 3 0.2573856 -0.0416294 0.6146365 455 456 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 457 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 458 1 O 8.339215 -0.339215 8.237863 -0.237863 459 2 H 0.830393 0.169607 0.881068 0.118932 460 3 H 0.830393 0.169607 0.881068 0.118932 461 462 --------------------- 463 ELECTROSTATIC MOMENTS 464 --------------------- 465 466 POINT 1 X Y Z (BOHR) CHARGE 467 0.075831 0.100631 0.000000 0.00 (A.U.) 468 DX DY DZ /D/ (DEBYE) 469 1.007144 1.336525 0.000000 1.673511 470 ...... END OF PROPERTY EVALUATION ...... 471 CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.3 ( 0.0 MIN) 472 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 154.55% 473 474 MXVEC CANNOT BE BIGGER THAN THE NUMBER OF CIS CONFIGS 475 SETTING MXVEC = NCFG 476 477 478 --------------------------------------------------- 479 ATOMIC ORBITAL BASIS CI-SINGLES ENERGY + PROPERTIES 480 PROGRAM WRITTEN BY SIMON P. WEBB 481 --------------------------------------------------- 482 483 # CORE ORBITALS = 1 484 # OCCUPIED ORBITALS = 4 485 # MOLECULAR ORBITALS = 7 486 # BASIS FUNCTIONS = 7 487 488 NUMBER OF CIS DETERMINANTS IS 16 489 490 APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES 491 492 -CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS 493 494 MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 196 WORDS 495 MEMORY REQ. FOR SINGLE BATCH BUILDS = 3136 WORDS 496 MEMORY AVAILABLE = 968314 WORDS 497 498 SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED 499 500 UNIT VECTOR GUESS AT CIS COEFFICIENTS ... 501 502 USING IN MEMORY DIAGONALIZTION TO FIND CIS EIGENVALUES AND EIGENVECTORS ... 503 504 STATE 1 ENERGY= -74.5903204319 505 STATE 2 ENERGY= -74.5150077566 506 STATE 3 ENERGY= -74.5132556417 507 STATE 4 ENERGY= -74.4901149960 508 STATE 5 ENERGY= -74.4450050939 509 STATE 6 ENERGY= -74.4407757938 510 STATE 7 ENERGY= -74.3813542385 511 STATE 8 ENERGY= -74.3378200957 512 STATE 9 ENERGY= -74.2969138467 513 STATE 10 ENERGY= -74.2593563952 514 515 516 -------------------------------------------------------- 517 RESULTS FROM DETERMINANT BASED ATOMIC ORBITAL CI-SINGLES 518 ENERGY CALCULATION 519 -------------------------------------------------------- 520 521 PRINTING CIS COEFFICIENTS LARGER THAN 0.050000 522 523 RHF REFERENCE ENERGY = -74.9643287920 524 525 526 EXCITED STATE 1 ENERGY= -74.5903204319 S = 1.0 SPACE SYM = A 527 528 ----------------------------------------------------- 529 SINGLE EXCITATION COEFFICENT 530 FROM SPIN ORB TO SPIN ORB 531 ----------------------------------------------------- 532 ALPHA 5 6 0.70710678 533 BETA 5 6 -0.70710678 534 ----------------------------------------------------- 535 536 537 EXCITED STATE 2 ENERGY= -74.5150077566 S = 0.0 SPACE SYM = A 538 539 ----------------------------------------------------- 540 SINGLE EXCITATION COEFFICENT 541 FROM SPIN ORB TO SPIN ORB 542 ----------------------------------------------------- 543 ALPHA 5 6 -0.70710678 544 BETA 5 6 -0.70710678 545 ----------------------------------------------------- 546 547 548 EXCITED STATE 3 ENERGY= -74.5132556417 S = 1.0 SPACE SYM = A 549 550 ----------------------------------------------------- 551 SINGLE EXCITATION COEFFICENT 552 FROM SPIN ORB TO SPIN ORB 553 ----------------------------------------------------- 554 ALPHA 2 6 0.07179490 555 ALPHA 3 7 0.16333504 556 ALPHA 4 6 0.68422742 557 BETA 2 6 -0.07179490 558 BETA 3 7 -0.16333504 559 BETA 4 6 -0.68422742 560 ----------------------------------------------------- 561 562 563 EXCITED STATE 4 ENERGY= -74.4901149960 S = 1.0 SPACE SYM = A 564 565 ----------------------------------------------------- 566 SINGLE EXCITATION COEFFICENT 567 FROM SPIN ORB TO SPIN ORB 568 ----------------------------------------------------- 569 ALPHA 5 7 -0.70710678 570 BETA 5 7 0.70710678 571 ----------------------------------------------------- 572 573 574 EXCITED STATE 5 ENERGY= -74.4450050939 S = 1.0 SPACE SYM = A 575 576 ----------------------------------------------------- 577 SINGLE EXCITATION COEFFICENT 578 FROM SPIN ORB TO SPIN ORB 579 ----------------------------------------------------- 580 ALPHA 3 6 -0.37899664 581 ALPHA 4 7 -0.59602878 582 BETA 3 6 0.37899664 583 BETA 4 7 0.59602878 584 ----------------------------------------------------- 585 586 587 EXCITED STATE 6 ENERGY= -74.4407757938 S = 0.0 SPACE SYM = A 588 589 ----------------------------------------------------- 590 SINGLE EXCITATION COEFFICENT 591 FROM SPIN ORB TO SPIN ORB 592 ----------------------------------------------------- 593 ALPHA 5 7 0.70710678 594 BETA 5 7 0.70710678 595 ----------------------------------------------------- 596 597 598 EXCITED STATE 7 ENERGY= -74.3813542385 S = 0.0 SPACE SYM = A 599 600 ----------------------------------------------------- 601 SINGLE EXCITATION COEFFICENT 602 FROM SPIN ORB TO SPIN ORB 603 ----------------------------------------------------- 604 ALPHA 3 7 0.17519632 605 ALPHA 4 6 -0.68368723 606 BETA 3 7 0.17519632 607 BETA 4 6 -0.68368723 608 ----------------------------------------------------- 609 610 611 EXCITED STATE 8 ENERGY= -74.3378200957 S = 1.0 SPACE SYM = A 612 613 ----------------------------------------------------- 614 SINGLE EXCITATION COEFFICENT 615 FROM SPIN ORB TO SPIN ORB 616 ----------------------------------------------------- 617 ALPHA 2 7 -0.08862262 618 ALPHA 3 6 -0.58973245 619 ALPHA 4 7 0.37994957 620 BETA 2 7 0.08862262 621 BETA 3 6 0.58973245 622 BETA 4 7 -0.37994957 623 ----------------------------------------------------- 624 625 626 EXCITED STATE 9 ENERGY= -74.2969138467 S = 0.0 SPACE SYM = A 627 628 ----------------------------------------------------- 629 SINGLE EXCITATION COEFFICENT 630 FROM SPIN ORB TO SPIN ORB 631 ----------------------------------------------------- 632 ALPHA 3 6 -0.31163852 633 ALPHA 4 7 0.63471972 634 BETA 3 6 -0.31163852 635 BETA 4 7 0.63471972 636 ----------------------------------------------------- 637 638 639 EXCITED STATE 10 ENERGY= -74.2593563952 S = 1.0 SPACE SYM = A 640 641 ----------------------------------------------------- 642 SINGLE EXCITATION COEFFICENT 643 FROM SPIN ORB TO SPIN ORB 644 ----------------------------------------------------- 645 ALPHA 2 6 0.10939889 646 ALPHA 3 7 0.67682119 647 ALPHA 4 6 -0.17304611 648 BETA 2 6 -0.10939889 649 BETA 3 7 -0.67682119 650 BETA 4 6 0.17304611 651 ----------------------------------------------------- 652 653 --------------------------------------------------------------------- 654 CI-SINGLES EXCITATION ENERGIES 655 STATE HARTREE EV KCAL/MOL CM-1 NM 656 --------------------------------------------------------------------- 657 3A 0.3740083600 10.1773 234.6938 82085.35 121.82 658 1A 0.4493210354 12.2266 281.9532 98614.57 101.40 659 3A 0.4510731503 12.2743 283.0527 98999.11 101.01 660 3A 0.4742137960 12.9040 297.5737 104077.90 96.08 661 3A 0.5193236981 14.1315 325.8806 113978.38 87.74 662 1A 0.5235529982 14.2466 328.5345 114906.60 87.03 663 1A 0.5829745535 15.8635 365.8221 127948.13 78.16 664 3A 0.6265086963 17.0482 393.1402 137502.77 72.73 665 1A 0.6674149453 18.1613 418.8093 146480.65 68.27 666 3A 0.7049723968 19.1833 442.3769 154723.56 64.63 667 668 -CIS- ENERGY TOOK 0.010 SECONDS 669 670 --------------------------------------------------------------------- 671 CIS TRANSITION DIPOLE MOMENTS AND 672 EXPECTATION VALUES OF DIPOLE MOMENTS 673 --------------------------------------------------------------------- 674 675 GROUND STATE (SCF) DIPOLE= 1.007144 1.336525 0.000000 DEBYE 676 677 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 IS OPTICALLY INACTIVE, 678 STATE ENERGY = -74.5903204319 MULT= 3 679 EXCITATION ENERGY = 2.4609E+15 [1/SEC] = 82085.35 [1/CM] = 10.18 [EV] 680 681 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 682 683 STATE MULTIPLICITIES = 1 1 684 STATE ENERGIES = -74.9643287920 -74.5150077566 685 EXCITATION ENERGY = 2.9564E+15 [1/SEC] = 98614.57 [1/CM] = 12.23 [EV] 686 X Y Z NORM 687 TRANSITION DIPOLE = -0.000000 -0.000000 -0.074820 0.074820 E*BOHR 688 TRANSITION DIPOLE = -0.000000 -0.000000 -0.190175 0.190175 DEBYE 689 OSCILLATOR STRENGTH = 0.001677 690 EINSTEIN COEFFICIENTS: A= 1.0878E+07 1/SEC; B= 2.2719E+06 SEC/G 691 692 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 IS OPTICALLY INACTIVE, 693 STATE ENERGY = -74.5132556417 MULT= 3 694 EXCITATION ENERGY = 2.9679E+15 [1/SEC] = 98999.11 [1/CM] = 12.27 [EV] 695 696 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4 IS OPTICALLY INACTIVE, 697 STATE ENERGY = -74.4901149960 MULT= 3 698 EXCITATION ENERGY = 3.1202E+15 [1/SEC] = 104077.90 [1/CM] = 12.90 [EV] 699 700 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5 IS OPTICALLY INACTIVE, 701 STATE ENERGY = -74.4450050939 MULT= 3 702 EXCITATION ENERGY = 3.4170E+15 [1/SEC] = 113978.38 [1/CM] = 14.13 [EV] 703 704 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 6 705 706 STATE MULTIPLICITIES = 1 1 707 STATE ENERGIES = -74.9643287920 -74.4407757938 708 EXCITATION ENERGY = 3.4448E+15 [1/SEC] = 114906.60 [1/CM] = 14.25 [EV] 709 X Y Z NORM 710 TRANSITION DIPOLE = 0.000000 -0.000000 -0.000000 0.000000 E*BOHR 711 TRANSITION DIPOLE = 0.000000 -0.000000 -0.000000 0.000000 DEBYE 712 OSCILLATOR STRENGTH = 0.000000 713 EINSTEIN COEFFICIENTS: A= 3.4829E-06 1/SEC; B= 4.5982E-07 SEC/G 714 715 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 7 716 717 STATE MULTIPLICITIES = 1 1 718 STATE ENERGIES = -74.9643287920 -74.3813542385 719 EXCITATION ENERGY = 3.8358E+15 [1/SEC] = 127948.12 [1/CM] = 15.86 [EV] 720 X Y Z NORM 721 TRANSITION DIPOLE = 0.185087 0.245619 -0.000000 0.307549 E*BOHR 722 TRANSITION DIPOLE = 0.470449 0.624306 -0.000000 0.781716 DEBYE 723 OSCILLATOR STRENGTH = 0.036761 724 EINSTEIN COEFFICIENTS: A= 4.0142E+08 1/SEC; B= 3.8387E+07 SEC/G 725 726 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 8 IS OPTICALLY INACTIVE, 727 STATE ENERGY = -74.3378200957 MULT= 3 728 EXCITATION ENERGY = 4.1222E+15 [1/SEC] = 137502.76 [1/CM] = 17.05 [EV] 729 730 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 9 731 732 STATE MULTIPLICITIES = 1 1 733 STATE ENERGIES = -74.9643287920 -74.2969138467 734 EXCITATION ENERGY = 4.3914E+15 [1/SEC] = 146480.65 [1/CM] = 18.16 [EV] 735 X Y Z NORM 736 TRANSITION DIPOLE = -0.190168 0.143302 -0.000000 0.238116 E*BOHR 737 TRANSITION DIPOLE = -0.483363 0.364240 -0.000000 0.605236 DEBYE 738 OSCILLATOR STRENGTH = 0.025228 739 EINSTEIN COEFFICIENTS: A= 3.6107E+08 1/SEC; B= 2.3011E+07 SEC/G 740 741 TRANSITION FROM THE GROUND STATE TO EXCITED STATE 10 IS OPTICALLY INACTIVE, 742 STATE ENERGY = -74.2593563952 MULT= 3 743 EXCITATION ENERGY = 4.6385E+15 [1/SEC] = 154723.56 [1/CM] = 19.18 [EV] 744 745 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1 746 747 STATE MULTIPLICITY = 3 748 STATE ENERGY = -74.5903204319 749 X Y Z NORM 750 STATE DIPOLE = -0.181106 -0.240334 0.000000 0.300932 E*BOHR 751 STATE DIPOLE = -0.460329 -0.610874 0.000000 0.764898 DEBYE 752 753 TRANSITION FROM STATE 1, MULT= 3 TO STATE 2, MULT= 1 IS OPTICALLY INACTIVE. 754 755 TRANSITION BETWEEN EXCITED STATES 1 AND 3 756 757 STATE MULTIPLICITIES= 3 3 758 STATE ENERGIES = -74.5903204319 -74.5132556417 759 TRANSITION ENERGY = 5.0706E+14 [1/SEC] = 16913.77 [1/CM] = 2.10 [EV] 760 X Y Z NORM 761 TRANSITION DIPOLE = -0.000000 0.000000 0.065264 0.065264 E*BOHR 762 TRANSITION DIPOLE = -0.000000 0.000000 0.165885 0.165885 DEBYE 763 OSCILLATOR STRENGTH = 0.000219 764 EINSTEIN COEFFICIENTS: A= 4.1758E+04 1/SEC; B= 1.7286E+06 SEC/G 765 766 TRANSITION BETWEEN EXCITED STATES 1 AND 4 767 768 STATE MULTIPLICITIES= 3 3 769 STATE ENERGIES = -74.5903204319 -74.4901149960 770 TRANSITION ENERGY = 6.5932E+14 [1/SEC] = 21992.55 [1/CM] = 2.73 [EV] 771 X Y Z NORM 772 TRANSITION DIPOLE = -0.611974 0.461155 0.000000 0.766274 E*BOHR 773 TRANSITION DIPOLE = -1.555494 1.172149 0.000000 1.947690 DEBYE 774 OSCILLATOR STRENGTH = 0.039225 775 EINSTEIN COEFFICIENTS: A= 1.2655E+07 1/SEC; B= 2.3830E+08 SEC/G 776 777 TRANSITION BETWEEN EXCITED STATES 1 AND 5 778 779 STATE MULTIPLICITIES= 3 3 780 STATE ENERGIES = -74.5903204319 -74.4450050939 781 TRANSITION ENERGY = 9.5613E+14 [1/SEC] = 31893.03 [1/CM] = 3.95 [EV] 782 X Y Z NORM 783 TRANSITION DIPOLE = -0.000000 0.000000 0.000000 0.000000 E*BOHR 784 TRANSITION DIPOLE = -0.000000 0.000000 0.000000 0.000000 DEBYE 785 OSCILLATOR STRENGTH = 0.000000 786 EINSTEIN COEFFICIENTS: A= 3.3247E-08 1/SEC; B= 2.0528E-07 SEC/G 787 788 TRANSITION FROM STATE 1, MULT= 3 TO STATE 6, MULT= 1 IS OPTICALLY INACTIVE. 789 790 TRANSITION FROM STATE 1, MULT= 3 TO STATE 7, MULT= 1 IS OPTICALLY INACTIVE. 791 792 TRANSITION BETWEEN EXCITED STATES 1 AND 8 793 794 STATE MULTIPLICITIES= 3 3 795 STATE ENERGIES = -74.5903204319 -74.3378200957 796 TRANSITION ENERGY = 1.6614E+15 [1/SEC] = 55417.42 [1/CM] = 6.87 [EV] 797 X Y Z NORM 798 TRANSITION DIPOLE = 0.000000 -0.000000 0.000000 0.000000 E*BOHR 799 TRANSITION DIPOLE = 0.000000 -0.000000 0.000000 0.000000 DEBYE 800 OSCILLATOR STRENGTH = 0.000000 801 EINSTEIN COEFFICIENTS: A= 2.6795E-06 1/SEC; B= 3.1535E-06 SEC/G 802 803 TRANSITION FROM STATE 1, MULT= 3 TO STATE 9, MULT= 1 IS OPTICALLY INACTIVE. 804 805 TRANSITION BETWEEN EXCITED STATES 1 AND 10 806 807 STATE MULTIPLICITIES= 3 3 808 STATE ENERGIES = -74.5903204319 -74.2593563952 809 TRANSITION ENERGY = 2.1776E+15 [1/SEC] = 72638.21 [1/CM] = 9.01 [EV] 810 X Y Z NORM 811 TRANSITION DIPOLE = -0.000000 0.000000 -0.095808 0.095808 E*BOHR 812 TRANSITION DIPOLE = -0.000000 0.000000 -0.243521 0.243521 DEBYE 813 OSCILLATOR STRENGTH = 0.002025 814 EINSTEIN COEFFICIENTS: A= 7.1280E+06 1/SEC; B= 3.7253E+06 SEC/G 815 816 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2 817 818 STATE MULTIPLICITY = 1 819 STATE ENERGY = -74.5150077566 820 X Y Z NORM 821 STATE DIPOLE = 0.107566 0.142746 0.000000 0.178736 E*BOHR 822 STATE DIPOLE = 0.273407 0.362826 0.000000 0.454306 DEBYE 823 824 TRANSITION FROM STATE 2, MULT= 1 TO STATE 3, MULT= 3 IS OPTICALLY INACTIVE. 825 826 TRANSITION FROM STATE 2, MULT= 1 TO STATE 4, MULT= 3 IS OPTICALLY INACTIVE. 827 828 TRANSITION FROM STATE 2, MULT= 1 TO STATE 5, MULT= 3 IS OPTICALLY INACTIVE. 829 830 TRANSITION BETWEEN EXCITED STATES 2 AND 6 831 832 STATE MULTIPLICITIES= 1 1 833 STATE ENERGIES = -74.5150077566 -74.4407757938 834 TRANSITION ENERGY = 4.8842E+14 [1/SEC] = 16292.03 [1/CM] = 2.02 [EV] 835 X Y Z NORM 836 TRANSITION DIPOLE = -0.432731 0.326086 -0.000000 0.541838 E*BOHR 837 TRANSITION DIPOLE = -1.099900 0.828835 -0.000000 1.377225 DEBYE 838 OSCILLATOR STRENGTH = 0.014529 839 EINSTEIN COEFFICIENTS: A= 2.5724E+06 1/SEC; B= 1.1915E+08 SEC/G 840 841 TRANSITION BETWEEN EXCITED STATES 2 AND 7 842 843 STATE MULTIPLICITIES= 1 1 844 STATE ENERGIES = -74.5150077566 -74.3813542385 845 TRANSITION ENERGY = 8.7940E+14 [1/SEC] = 29333.56 [1/CM] = 3.64 [EV] 846 X Y Z NORM 847 TRANSITION DIPOLE = -0.000000 -0.000000 0.096700 0.096700 E*BOHR 848 TRANSITION DIPOLE = -0.000000 -0.000000 0.245788 0.245788 DEBYE 849 OSCILLATOR STRENGTH = 0.000833 850 EINSTEIN COEFFICIENTS: A= 4.7821E+05 1/SEC; B= 3.7950E+06 SEC/G 851 852 TRANSITION FROM STATE 2, MULT= 1 TO STATE 8, MULT= 3 IS OPTICALLY INACTIVE. 853 854 TRANSITION BETWEEN EXCITED STATES 2 AND 9 855 856 STATE MULTIPLICITIES= 1 1 857 STATE ENERGIES = -74.5150077566 -74.2969138467 858 TRANSITION ENERGY = 1.4350E+15 [1/SEC] = 47866.08 [1/CM] = 5.93 [EV] 859 X Y Z NORM 860 TRANSITION DIPOLE = 0.000000 -0.000000 0.000000 0.000000 E*BOHR 861 TRANSITION DIPOLE = 0.000000 -0.000000 0.000000 0.000000 DEBYE 862 OSCILLATOR STRENGTH = 0.000000 863 EINSTEIN COEFFICIENTS: A= 7.4888E-10 1/SEC; B= 1.3678E-09 SEC/G 864 865 TRANSITION FROM STATE 2, MULT= 1 TO STATE 10, MULT= 3 IS OPTICALLY INACTIVE. 866 867 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3 868 869 STATE MULTIPLICITY = 3 870 STATE ENERGY = -74.5132556417 871 X Y Z NORM 872 STATE DIPOLE = 0.149230 0.198035 -0.000000 0.247967 E*BOHR 873 STATE DIPOLE = 0.379307 0.503360 -0.000000 0.630274 DEBYE 874 875 TRANSITION BETWEEN EXCITED STATES 3 AND 4 876 877 STATE MULTIPLICITIES= 3 3 878 STATE ENERGIES = -74.5132556417 -74.4901149960 879 TRANSITION ENERGY = 1.5226E+14 [1/SEC] = 5078.78 [1/CM] = 0.63 [EV] 880 X Y Z NORM 881 TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 E*BOHR 882 TRANSITION DIPOLE = 0.000000 0.000000 -0.000000 0.000000 DEBYE 883 OSCILLATOR STRENGTH = 0.000000 884 EINSTEIN COEFFICIENTS: A= 6.2937E-11 1/SEC; B= 9.6230E-08 SEC/G 885 886 TRANSITION BETWEEN EXCITED STATES 3 AND 5 887 888 STATE MULTIPLICITIES= 3 3 889 STATE ENERGIES = -74.5132556417 -74.4450050939 890 TRANSITION ENERGY = 4.4907E+14 [1/SEC] = 14979.26 [1/CM] = 1.86 [EV] 891 X Y Z NORM 892 TRANSITION DIPOLE = -0.292954 0.220756 0.000000 0.366818 E*BOHR 893 TRANSITION DIPOLE = -0.744619 0.561111 0.000000 0.932365 DEBYE 894 OSCILLATOR STRENGTH = 0.006122 895 EINSTEIN COEFFICIENTS: A= 9.1632E+05 1/SEC; B= 5.4608E+07 SEC/G 896 897 TRANSITION FROM STATE 3, MULT= 3 TO STATE 6, MULT= 1 IS OPTICALLY INACTIVE. 898 899 TRANSITION FROM STATE 3, MULT= 3 TO STATE 7, MULT= 1 IS OPTICALLY INACTIVE. 900 901 TRANSITION BETWEEN EXCITED STATES 3 AND 8 902 903 STATE MULTIPLICITIES= 3 3 904 STATE ENERGIES = -74.5132556417 -74.3378200957 905 TRANSITION ENERGY = 1.1543E+15 [1/SEC] = 38503.65 [1/CM] = 4.77 [EV] 906 X Y Z NORM 907 TRANSITION DIPOLE = 0.264248 -0.199125 -0.000000 0.330874 E*BOHR 908 TRANSITION DIPOLE = 0.671657 -0.506129 -0.000000 0.841005 DEBYE 909 OSCILLATOR STRENGTH = 0.012804 910 EINSTEIN COEFFICIENTS: A= 1.2662E+07 1/SEC; B= 4.4431E+07 SEC/G 911 912 TRANSITION FROM STATE 3, MULT= 3 TO STATE 9, MULT= 1 IS OPTICALLY INACTIVE. 913 914 TRANSITION BETWEEN EXCITED STATES 3 AND 10 915 916 STATE MULTIPLICITIES= 3 3 917 STATE ENERGIES = -74.5132556417 -74.2593563952 918 TRANSITION ENERGY = 1.6706E+15 [1/SEC] = 55724.44 [1/CM] = 6.91 [EV] 919 X Y Z NORM 920 TRANSITION DIPOLE = -0.084355 -0.111943 -0.000000 0.140168 E*BOHR 921 TRANSITION DIPOLE = -0.214411 -0.284534 -0.000000 0.356275 DEBYE 922 OSCILLATOR STRENGTH = 0.003326 923 EINSTEIN COEFFICIENTS: A= 6.8883E+06 1/SEC; B= 7.9736E+06 SEC/G 924 925 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 4 926 927 STATE MULTIPLICITY = 3 928 STATE ENERGY = -74.4901149960 929 X Y Z NORM 930 STATE DIPOLE = 0.196337 0.260548 0.000000 0.326242 E*BOHR 931 STATE DIPOLE = 0.499044 0.662252 0.000000 0.829230 DEBYE 932 933 TRANSITION BETWEEN EXCITED STATES 4 AND 5 934 935 STATE MULTIPLICITIES= 3 3 936 STATE ENERGIES = -74.4901149960 -74.4450050939 937 TRANSITION ENERGY = 2.9681E+14 [1/SEC] = 9900.48 [1/CM] = 1.23 [EV] 938 X Y Z NORM 939 TRANSITION DIPOLE = 0.000000 0.000000 0.053039 0.053039 E*BOHR 940 TRANSITION DIPOLE = 0.000000 0.000000 0.134812 0.134812 DEBYE 941 OSCILLATOR STRENGTH = 0.000085 942 EINSTEIN COEFFICIENTS: A= 5.5313E+03 1/SEC; B= 1.1417E+06 SEC/G 943 944 TRANSITION FROM STATE 4, MULT= 3 TO STATE 6, MULT= 1 IS OPTICALLY INACTIVE. 945 946 TRANSITION FROM STATE 4, MULT= 3 TO STATE 7, MULT= 1 IS OPTICALLY INACTIVE. 947 948 TRANSITION BETWEEN EXCITED STATES 4 AND 8 949 950 STATE MULTIPLICITIES= 3 3 951 STATE ENERGIES = -74.4901149960 -74.3378200957 952 TRANSITION ENERGY = 1.0021E+15 [1/SEC] = 33424.87 [1/CM] = 4.14 [EV] 953 X Y Z NORM 954 TRANSITION DIPOLE = -0.000000 -0.000000 -0.082112 0.082112 E*BOHR 955 TRANSITION DIPOLE = -0.000000 -0.000000 -0.208709 0.208709 DEBYE 956 OSCILLATOR STRENGTH = 0.000685 957 EINSTEIN COEFFICIENTS: A= 5.1014E+05 1/SEC; B= 2.7363E+06 SEC/G 958 959 TRANSITION FROM STATE 4, MULT= 3 TO STATE 9, MULT= 1 IS OPTICALLY INACTIVE. 960 961 TRANSITION BETWEEN EXCITED STATES 4 AND 10 962 963 STATE MULTIPLICITIES= 3 3 964 STATE ENERGIES = -74.4901149960 -74.2593563952 965 TRANSITION ENERGY = 1.5183E+15 [1/SEC] = 50645.66 [1/CM] = 6.28 [EV] 966 X Y Z NORM 967 TRANSITION DIPOLE = -0.000000 0.000000 -0.000000 0.000000 E*BOHR 968 TRANSITION DIPOLE = -0.000000 0.000000 -0.000000 0.000000 DEBYE 969 OSCILLATOR STRENGTH = 0.000000 970 EINSTEIN COEFFICIENTS: A= 5.7744E-07 1/SEC; B= 8.9036E-07 SEC/G 971 972 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 5 973 974 STATE MULTIPLICITY = 3 975 STATE ENERGY = -74.4450050939 976 X Y Z NORM 977 STATE DIPOLE = 0.221456 0.293881 -0.000000 0.367979 E*BOHR 978 STATE DIPOLE = 0.562889 0.746977 -0.000000 0.935317 DEBYE 979 980 TRANSITION FROM STATE 5, MULT= 3 TO STATE 6, MULT= 1 IS OPTICALLY INACTIVE. 981 982 TRANSITION FROM STATE 5, MULT= 3 TO STATE 7, MULT= 1 IS OPTICALLY INACTIVE. 983 984 TRANSITION BETWEEN EXCITED STATES 5 AND 8 985 986 STATE MULTIPLICITIES= 3 3 987 STATE ENERGIES = -74.4450050939 -74.3378200957 988 TRANSITION ENERGY = 7.0524E+14 [1/SEC] = 23524.39 [1/CM] = 2.92 [EV] 989 X Y Z NORM 990 TRANSITION DIPOLE = -0.052318 -0.069428 -0.000000 0.086933 E*BOHR 991 TRANSITION DIPOLE = -0.132979 -0.176470 -0.000000 0.220964 DEBYE 992 OSCILLATOR STRENGTH = 0.000540 993 EINSTEIN COEFFICIENTS: A= 1.9934E+05 1/SEC; B= 3.0671E+06 SEC/G 994 995 TRANSITION FROM STATE 5, MULT= 3 TO STATE 9, MULT= 1 IS OPTICALLY INACTIVE. 996 997 TRANSITION BETWEEN EXCITED STATES 5 AND 10 998 999 STATE MULTIPLICITIES= 3 3 1000 STATE ENERGIES = -74.4450050939 -74.2593563952 1001 TRANSITION ENERGY = 1.2215E+15 [1/SEC] = 40745.18 [1/CM] = 5.05 [EV] 1002 X Y Z NORM 1003 TRANSITION DIPOLE = -0.003809 0.002870 0.000000 0.004769 E*BOHR 1004 TRANSITION DIPOLE = -0.009681 0.007295 0.000000 0.012122 DEBYE 1005 OSCILLATOR STRENGTH = 0.000003 1006 EINSTEIN COEFFICIENTS: A= 3.1174E+03 1/SEC; B= 9.2310E+03 SEC/G 1007 1008 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 6 1009 1010 STATE MULTIPLICITY = 1 1011 STATE ENERGY = -74.4407757938 1012 X Y Z NORM 1013 STATE DIPOLE = 0.196338 0.260548 0.000000 0.326242 E*BOHR 1014 STATE DIPOLE = 0.499044 0.662252 0.000000 0.829230 DEBYE 1015 1016 TRANSITION BETWEEN EXCITED STATES 6 AND 7 1017 1018 STATE MULTIPLICITIES= 1 1 1019 STATE ENERGIES = -74.4407757938 -74.3813542385 1020 TRANSITION ENERGY = 3.9098E+14 [1/SEC] = 13041.52 [1/CM] = 1.62 [EV] 1021 X Y Z NORM 1022 TRANSITION DIPOLE = 0.000000 -0.000000 0.000000 0.000000 E*BOHR 1023 TRANSITION DIPOLE = 0.000000 -0.000000 0.000000 0.000000 DEBYE 1024 OSCILLATOR STRENGTH = 0.000000 1025 EINSTEIN COEFFICIENTS: A= 1.0752E-09 1/SEC; B= 9.7094E-08 SEC/G 1026 1027 TRANSITION FROM STATE 6, MULT= 1 TO STATE 8, MULT= 3 IS OPTICALLY INACTIVE. 1028 1029 TRANSITION BETWEEN EXCITED STATES 6 AND 9 1030 1031 STATE MULTIPLICITIES= 1 1 1032 STATE ENERGIES = -74.4407757938 -74.2969138467 1033 TRANSITION ENERGY = 9.4657E+14 [1/SEC] = 31574.05 [1/CM] = 3.91 [EV] 1034 X Y Z NORM 1035 TRANSITION DIPOLE = -0.000000 -0.000000 0.070545 0.070545 E*BOHR 1036 TRANSITION DIPOLE = -0.000000 -0.000000 0.179308 0.179308 DEBYE 1037 OSCILLATOR STRENGTH = 0.000477 1038 EINSTEIN COEFFICIENTS: A= 3.1739E+05 1/SEC; B= 2.0197E+06 SEC/G 1039 1040 TRANSITION FROM STATE 6, MULT= 1 TO STATE 10, MULT= 3 IS OPTICALLY INACTIVE. 1041 1042 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 7 1043 1044 STATE MULTIPLICITY = 1 1045 STATE ENERGY = -74.3813542385 1046 X Y Z NORM 1047 STATE DIPOLE = 0.084846 0.112595 -0.000000 0.140983 E*BOHR 1048 STATE DIPOLE = 0.215657 0.286189 -0.000000 0.358347 DEBYE 1049 1050 TRANSITION FROM STATE 7, MULT= 1 TO STATE 8, MULT= 3 IS OPTICALLY INACTIVE. 1051 1052 TRANSITION BETWEEN EXCITED STATES 7 AND 9 1053 1054 STATE MULTIPLICITIES= 1 1 1055 STATE ENERGIES = -74.3813542385 -74.2969138467 1056 TRANSITION ENERGY = 5.5559E+14 [1/SEC] = 18532.52 [1/CM] = 2.30 [EV] 1057 X Y Z NORM 1058 TRANSITION DIPOLE = -0.498809 0.375880 -0.000000 0.624577 E*BOHR 1059 TRANSITION DIPOLE = -1.267856 0.955398 -0.000000 1.587528 DEBYE 1060 OSCILLATOR STRENGTH = 0.021960 1061 EINSTEIN COEFFICIENTS: A= 5.0309E+06 1/SEC; B= 1.5832E+08 SEC/G 1062 1063 TRANSITION FROM STATE 7, MULT= 1 TO STATE 10, MULT= 3 IS OPTICALLY INACTIVE. 1064 1065 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 8 1066 1067 STATE MULTIPLICITY = 3 1068 STATE ENERGY = -74.3378200957 1069 X Y Z NORM 1070 STATE DIPOLE = 0.210223 0.278975 -0.000000 0.349315 E*BOHR 1071 STATE DIPOLE = 0.534337 0.709090 -0.000000 0.887877 DEBYE 1072 1073 TRANSITION FROM STATE 8, MULT= 3 TO STATE 9, MULT= 1 IS OPTICALLY INACTIVE. 1074 1075 TRANSITION BETWEEN EXCITED STATES 8 AND 10 1076 1077 STATE MULTIPLICITIES= 3 3 1078 STATE ENERGIES = -74.3378200957 -74.2593563952 1079 TRANSITION ENERGY = 5.1627E+14 [1/SEC] = 17220.79 [1/CM] = 2.14 [EV] 1080 X Y Z NORM 1081 TRANSITION DIPOLE = -0.419953 0.316457 -0.000000 0.525838 E*BOHR 1082 TRANSITION DIPOLE = -1.067421 0.804360 -0.000000 1.336556 DEBYE 1083 OSCILLATOR STRENGTH = 0.014464 1084 EINSTEIN COEFFICIENTS: A= 2.8611E+06 1/SEC; B= 1.1222E+08 SEC/G 1085 1086 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 9 1087 1088 STATE MULTIPLICITY = 1 1089 STATE ENERGY = -74.2969138467 1090 X Y Z NORM 1091 STATE DIPOLE = 0.199227 0.264382 -0.000000 0.331043 E*BOHR 1092 STATE DIPOLE = 0.506388 0.671998 -0.000000 0.841433 DEBYE 1093 1094 TRANSITION FROM STATE 9, MULT= 1 TO STATE 10, MULT= 3 IS OPTICALLY INACTIVE. 1095 1096 EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 10 1097 1098 STATE MULTIPLICITY = 3 1099 STATE ENERGY = -74.2593563952 1100 X Y Z NORM 1101 STATE DIPOLE = 0.314573 0.417452 0.000000 0.522707 E*BOHR 1102 STATE DIPOLE = 0.799571 1.061065 0.000000 1.328598 DEBYE 1103 -CIS- LAGRANGIAN TOOK 0.010 SECONDS 1104 1105 ------------------------------------------------------------- 1106 SOLVE THE COUPLED-PERTURBED HARTREE-FOCK EQUATIONS IN THE 1107 ATOMIC-ORBITAL BASIS 1108 ------------------------------------------------------------- 1109 1110 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 1111 ITER RESPONSE ERROR IMPROVED 1112 1 1.76890E-01 1 1113 2 3.43982E-02 1 1114 3 6.17060E-03 1 1115 4 4.14597E-05 1 1116 THE CPHF HAS CONVERGED AFTER 4 ITERATIONS. 1117 IT REQUIRED 4 FOCK-LIKE BUILDS TO FIND THE 1 SYMMETRY UNIQUE RESPONSES. 1118 1119 -CIS- CPHF EQUATIONS TOOK 0.000 SECONDS 1120 -CIS- ENERGY WEIGHTED DENSITY TOOK 0.000 SECONDS 1121 1122 CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 1123 2.0158 2.0036 2.0000 2.0000 1.0000 0.9964-0.0158 1124 THERE ARE 9.0194 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS. 1125 THERE ARE 0.9806 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS. 1126 1127 -------------------- 1128 CIS NATURAL ORBITALS 1129 -------------------- 1130 1131 1 2 3 4 5 1132 1133 2.0158 2.0036 2.0000 2.0000 1.0000 1134 1135 1 O 1 S 0.000000 0.157316 -0.940539 0.376095 0.000000 1136 2 O 1 S -0.000000 -0.754402 -0.129573 -0.567380 -0.000000 1137 3 O 1 X 0.548722 0.429137 -0.058437 -0.236514 0.000000 1138 4 O 1 Y -0.413491 0.569485 -0.077549 -0.313865 -0.000000 1139 5 O 1 Z 0.000000 -0.000000 -0.000000 0.000000 -1.000000 1140 6 H 2 S 0.373296 0.160298 -0.049639 -0.250320 -0.000000 1141 7 H 3 S -0.373296 0.160298 -0.049639 -0.250320 0.000000 1142 1143 6 7 1144 1145 0.9964 -0.0158 1146 1147 1 O 1 S 0.138039 -0.000000 1148 2 O 1 S -0.879379 0.000000 1149 3 O 1 X -0.415904 -0.734323 1150 4 O 1 Y -0.551923 0.553352 1151 5 O 1 Z 0.000000 0.000000 1152 6 H 2 S 0.786838 0.845131 1153 7 H 3 S 0.786837 -0.845132 1154 1155 THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED. 1156 1157 .... DONE WITH CIS ENERGY + 1-PARTICLE DENSITY .... 1158 1159 CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.4 ( 0.0 MIN) 1160 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 150.00% 1161 1162 ------------------------------------------------------------- 1163 CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1 1164 USING THE RESPONSE (OR RELAXED) DENSITY 1165 ------------------------------------------------------------- 1166 1167 ----------------- 1168 ENERGY COMPONENTS 1169 ----------------- 1170 1171 WAVEFUNCTION NORMALIZATION = 1.0000000000 1172 1173 ONE ELECTRON ENERGY = -120.4049050280 1174 TWO ELECTRON ENERGY = 36.9275773737 1175 NUCLEAR REPULSION ENERGY = 8.8870072224 1176 ------------------ 1177 TOTAL ENERGY = -74.5903204319 1178 1179 ELECTRON-ELECTRON POTENTIAL ENERGY = 36.9275773737 1180 NUCLEUS-ELECTRON POTENTIAL ENERGY = -195.4060509627 1181 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870072224 1182 ------------------ 1183 TOTAL POTENTIAL ENERGY = -149.5914663666 1184 TOTAL KINETIC ENERGY = 75.0011459347 1185 VIRIAL RATIO (V/T) = 1.9945224103 1186 1187 --------------------------------------- 1188 MULLIKEN AND LOWDIN POPULATION ANALYSES 1189 --------------------------------------- 1190 1191 ----- POPULATIONS IN EACH AO ----- 1192 MULLIKEN LOWDIN 1193 1 O 1 S 1.99883 1.99766 1194 2 O 1 S 1.88419 1.81777 1195 3 O 1 X 1.44666 1.44762 1196 4 O 1 Y 1.58791 1.58973 1197 5 O 1 Z 1.00000 1.00000 1198 6 H 2 S 1.04121 1.07361 1199 7 H 3 S 1.04121 1.07361 1200 1201 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 1202 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1203 1204 1 2 3 1205 1206 1 8.2130929 1207 2 -0.1477556 1.0682154 1208 3 -0.1477553 0.1207493 1.0682147 1209 1210 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 1211 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1212 1 O 7.917582 0.082418 7.852789 0.147211 1213 2 H 1.041209 -0.041209 1.073606 -0.073606 1214 3 H 1.041209 -0.041209 1.073606 -0.073606 1215 1216 --------------------- 1217 ELECTROSTATIC MOMENTS 1218 --------------------- 1219 1220 POINT 1 X Y Z (BOHR) CHARGE 1221 0.075831 0.100631 0.000000 -0.00 (A.U.) 1222 DX DY DZ /D/ (DEBYE) 1223 -0.032300 -0.042861 0.000000 0.053669 1224 ...... END OF PROPERTY EVALUATION ...... 1225 CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.4 ( 0.0 MIN) 1226 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 148.00% 1227 1228 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 1229 1230 580000 WORDS OF DYNAMIC MEMORY USED 1231 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 5 13:05:40 2019 1232 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. 1233Note: The following floating-point exceptions are signalling: IEEE_DENORMAL 1234Note: The following floating-point exceptions are signalling: IEEE_DENORMAL 1235 1236 ---------------------------------------- 1237 CPU timing information for all processes 1238 ======================================== 1239 0: 0.107 + 0.273 = 0.380 1240 1: 0.46 + 0.131 = 0.177 1241 2: 0.64 + 0.170 = 0.234 1242 3: 0.64 + 0.170 = 0.234 1243 ---------------------------------------- 1244Note: The following floating-point exceptions are signalling: IEEE_DENORMAL 1245Note: The following floating-point exceptions are signalling: IEEE_DENORMAL 1246 ddikick.x: exited gracefully. 1247unset echo 1248----- accounting info ----- 1249Files used on the master node jordan-wkst2 were: 1250-rw-r--r-- 1 shiv users 340 Aug 5 13:05 /tmp/water_cis_dets.F05 1251-rw-r--r-- 1 shiv users 180016 Aug 5 13:05 /tmp/water_cis_dets.F08 1252-rw-r--r-- 1 shiv users 180016 Aug 5 13:05 /tmp/water_cis_dets.F08.001 1253-rw-r--r-- 1 shiv users 180016 Aug 5 13:05 /tmp/water_cis_dets.F08.002 1254-rw-r--r-- 1 shiv users 180016 Aug 5 13:05 /tmp/water_cis_dets.F08.003 1255-rw-r--r-- 1 shiv users 54067200 Aug 5 13:05 /tmp/water_cis_dets.F10 1256-rw-r--r-- 1 shiv users 1360 Aug 5 13:05 /tmp/water_cis_dets.F12 1257ls: No match. 1258ls: No match. 1259ls: No match. 1260Mon 05 Aug 2019 01:05:43 PM EDT 12610.153u 0.074s 0:03.51 6.2% 0+0k 0+16io 0pf+0w 1262