----- GAMESS execution script ----- This job is running on host LPQLX15 under operating system Linux at jeudi 16 avril 2015, 11:11:32 (UTC+0200) Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 464085784 81207016 359281456 19% / Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/gamess/gamess.01.x HBO ****************************************************** * GAMESS VERSION = 22 FEB 2006 (R5) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ***************** AMD 64 BIT VERSION ***************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Thu Apr 16 11:11:32 2015 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> INPUT CARD> $CONTRL INPUT CARD> RUNTYP=ENERGY INPUT CARD> MULT=1 INPUT CARD> SCFTYP=ROHF INPUT CARD> $END INPUT CARD> INPUT CARD> $GUESS INPUT CARD> GUESS=HCORE INPUT CARD> $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> HBO INPUT CARD>C1 INPUT CARD>H 1.0 0. 0. 0. INPUT CARD>S 3 INPUT CARD> 1 18.7311370 0.0334946 INPUT CARD> 2 2.8253944 0.2347269 INPUT CARD> 3 0.6401217 0.8137573 INPUT CARD>S 1 INPUT CARD> 1 0.1612778 1.0000000 INPUT CARD> INPUT CARD>B 5.0 1.1660 0. 0. INPUT CARD>S 4 INPUT CARD> 1 330.7528500 0.0179942 INPUT CARD> 2 49.8438650 0.1246937 INPUT CARD> 3 11.1170540 0.4343354 INPUT CARD> 4 2.9227243 0.5609794 INPUT CARD>L 3 INPUT CARD> 1 5.6812646 -0.1303871 0.0637429 INPUT CARD> 2 1.4544046 -0.2514344 0.2761331 INPUT CARD> 3 0.4283786 1.2051292 0.7773866 INPUT CARD>L 1 INPUT CARD> 1 0.1442192 1.0000000 1.0000000 INPUT CARD> INPUT CARD>B 8.0 2.3660 0. 0. INPUT CARD>S 4 INPUT CARD> 1 883.2728600 0.0175506 INPUT CARD> 2 133.1292800 0.1228292 INPUT CARD> 3 29.9064080 0.4348836 INPUT CARD> 4 7.9786772 0.5600108 INPUT CARD>L 3 INPUT CARD> 1 16.1944470 -0.1134010 0.0685453 INPUT CARD> 2 3.7800860 -0.1772865 0.3312254 INPUT CARD> 3 1.0709836 1.1504079 0.7346079 INPUT CARD>L 1 INPUT CARD> 1 0.2838798 1.0000000 1.0000000 INPUT CARD> INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- HBO THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 0.0000000000 0.0000000000 0.0000000000 B 5.0 2.2034205017 0.0000000000 0.0000000000 B 8.0 4.4710916869 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H B B 1 H 0.0000000 1.1660000 * 2.3660000 * 2 B 1.1660000 * 0.0000000 1.2000000 * 3 B 2.3660000 * 1.2000000 * 0.0000000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) H 1 S 1 18.7311370 0.033494602358 1 S 2 2.8253944 0.234726916524 1 S 3 0.6401217 0.813757357284 2 S 4 0.1612778 1.000000000000 B 3 S 5 330.7528500 0.017994199122 3 S 6 49.8438650 0.124693693914 3 S 7 11.1170540 0.434335378802 3 S 8 2.9227243 0.560979372621 4 L 9 5.6812646 -0.130387101955 0.063742897507 4 L 10 1.4544046 -0.251434403769 0.276133089199 4 L 11 0.4283786 1.205129218067 0.777386569593 5 L 12 0.1442192 1.000000000000 1.000000000000 B 6 S 13 883.2728600 0.017550600144 6 S 14 133.1292800 0.122829201010 6 S 15 29.9064080 0.434883603578 6 S 16 7.9786772 0.560010804607 7 L 17 16.1944470 -0.113401005792 0.068545299729 7 L 18 3.7800860 -0.177286509055 0.331225398691 7 L 19 1.0709836 1.150407958755 0.734607897097 8 L 20 0.2838798 1.000000000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 8 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 20 NUMBER OF ELECTRONS = 14 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 21.6977130101 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 20 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 20 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HCORE NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89392 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 169 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 678 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1045 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3095 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7058 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 21.6977130101 MAXIT = 30 NPUNCH= 2 MULT= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 SOSCF WILL OPTIMIZE 91 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF STEP= 34446 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 -89.6780199978 -89.6780199978 13.802827629 0.000000000 2 1 -86.8672057689 2.8108142288 13.697658380 1.147034737 3 2 -90.7237904418 -3.8565846728 6.184375907 0.885015488 4 3 -88.5602746012 2.1635158406 6.139277282 0.784307787 5 0 -90.8787176080 -2.3184430069 2.371801774 0.897367372 ---------------START SECOND ORDER SCF--------------- 6 1 -99.6901335684 -8.8114159604 0.589370704 0.247448832 7 2 -99.6027127341 0.0874208344 0.282419417 0.261235193 8 3 -100.0104700579 -0.4077573239 0.097896975 0.028403161 9 4 -100.0166758568 -0.0062057989 0.041892588 0.022623440 10 5 -100.0185127886 -0.0018369318 0.005554114 0.004257220 11 6 -100.0185731832 -0.0000603946 0.002182788 0.001537483 12 7 -100.0185817542 -0.0000085710 0.000686329 0.000164155 13 8 -100.0185822279 -0.0000004737 0.000159733 0.000052231 14 9 -100.0185822583 -0.0000000304 0.000031771 0.000009807 15 10 -100.0185822589 -0.0000000006 0.000003729 0.000001197 16 11 -100.0185822589 -0.0000000000 0.000000462 0.000000205 ----------------- DENSITY CONVERGED ----------------- FINAL ROHF ENERGY IS -100.0185822589 AFTER 16 ITERATIONS -------------------- SPIN SZ = 0.000 S-SQUARED = -0.000 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5358 -7.6507 -1.3450 -0.6694 -0.6084 A A A A A 1 H 1 S 0.000344 -0.001283 0.014215 0.292154 0.137956 2 H 1 S 0.009984 0.010621 -0.040706 0.189877 0.183728 3 B 2 S 0.001078 0.993835 -0.103615 -0.167500 0.038365 4 B 2 S 0.003671 0.056948 0.125777 0.229996 -0.092389 5 B 2 X 0.000735 0.002873 0.178961 -0.173521 -0.351664 6 B 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 B 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 8 B 2 S 0.007386 -0.022682 0.028991 0.265728 0.011974 9 B 2 X 0.019131 0.008736 -0.072950 -0.150274 0.027354 10 B 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 11 B 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 3 S 0.992054 -0.001164 -0.212590 0.045561 -0.066200 13 O 3 S 0.053959 0.001671 0.432154 -0.104949 0.138600 14 O 3 X -0.002799 -0.001577 -0.143624 -0.191121 0.522743 15 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 3 S -0.038715 -0.006953 0.509977 -0.099891 0.303790 18 O 3 X 0.008857 0.005154 -0.052386 -0.130143 0.293535 19 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.5169 -0.5169 0.1699 0.1699 0.2267 A A A A A 1 H 1 S 0.000000 0.000000 0.000000 0.000000 -0.150419 2 H 1 S 0.000000 0.000000 0.000000 0.000000 -1.466998 3 B 2 S 0.000000 0.000000 0.000000 0.000000 -0.144359 4 B 2 S 0.000000 0.000000 0.000000 0.000000 -0.048306 5 B 2 X 0.000000 0.000000 0.000000 0.000000 -0.139034 6 B 2 Y -0.083449 0.221695 0.137663 0.278557 0.000000 7 B 2 Z 0.221695 0.083449 0.278557 -0.137663 0.000000 8 B 2 S 0.000000 0.000000 0.000000 0.000000 2.027943 9 B 2 X 0.000000 0.000000 0.000000 0.000000 -0.144405 10 B 2 Y -0.050412 0.133928 0.379815 0.768545 0.000000 11 B 2 Z 0.133928 0.050412 0.768545 -0.379815 0.000000 12 O 3 S 0.000000 0.000000 0.000000 0.000000 0.053464 13 O 3 S 0.000000 0.000000 0.000000 0.000000 -0.086787 14 O 3 X 0.000000 0.000000 0.000000 0.000000 0.153448 15 O 3 Y -0.190568 0.506276 -0.136229 -0.275656 0.000000 16 O 3 Z 0.506276 0.190568 -0.275656 0.136229 0.000000 17 O 3 S 0.000000 0.000000 0.000000 0.000000 -0.606405 18 O 3 X 0.000000 0.000000 0.000000 0.000000 0.320500 19 O 3 Y -0.148054 0.393331 -0.221558 -0.448317 0.000000 20 O 3 Z 0.393331 0.148054 -0.448317 0.221558 0.000000 11 12 13 14 15 0.4316 0.7045 0.7045 0.7350 1.1048 A A A A A 1 H 1 S -0.197856 0.000000 0.000000 0.585371 -0.661822 2 H 1 S 2.428044 0.000000 0.000000 1.162180 1.538010 3 B 2 S 0.027852 0.000000 0.000000 0.045321 0.010878 4 B 2 S -0.331748 0.000000 0.000000 0.814476 1.936129 5 B 2 X 0.288153 0.000000 0.000000 -0.704191 0.333782 6 B 2 Y 0.000000 0.097971 1.207126 0.000000 0.000000 7 B 2 Z 0.000000 1.207126 -0.097971 0.000000 0.000000 8 B 2 S 0.216139 0.000000 0.000000 -1.451072 -1.909797 9 B 2 X 2.635346 0.000000 0.000000 2.283710 0.676105 10 B 2 Y 0.000000 -0.085320 -1.051252 0.000000 0.000000 11 B 2 Z 0.000000 -1.051252 0.085320 0.000000 0.000000 12 O 3 S 0.086152 0.000000 0.000000 0.027095 0.050912 13 O 3 S -0.030658 0.000000 0.000000 -0.048038 -0.187902 14 O 3 X 0.005711 0.000000 0.000000 -0.124028 0.248507 15 O 3 Y 0.000000 -0.002880 -0.035481 0.000000 0.000000 16 O 3 Z 0.000000 -0.035481 0.002880 0.000000 0.000000 17 O 3 S -1.936881 0.000000 0.000000 -0.740239 -0.345357 18 O 3 X 0.485099 0.000000 0.000000 -0.079803 0.535249 19 O 3 Y 0.000000 0.000732 0.009020 0.000000 0.000000 20 O 3 Z 0.000000 0.009020 -0.000732 0.000000 0.000000 16 17 18 19 20 1.2423 1.3557 1.3557 1.4100 2.2399 A A A A A 1 H 1 S 0.719124 0.000000 0.000000 0.725323 -0.157789 2 H 1 S -1.191244 0.000000 0.000000 -0.477445 -1.225214 3 B 2 S 0.105177 0.000000 0.000000 -0.060885 -0.141177 4 B 2 S 0.511585 0.000000 0.000000 0.050787 -0.875118 5 B 2 X 1.035905 0.000000 0.000000 0.780799 -0.452459 6 B 2 Y 0.000000 0.002283 0.015609 0.000000 0.000000 7 B 2 Z 0.000000 0.015609 -0.002283 0.000000 0.000000 8 B 2 S 1.010217 0.000000 0.000000 0.112107 -0.746938 9 B 2 X -0.643431 0.000000 0.000000 -0.134607 -2.362585 10 B 2 Y 0.000000 -0.058566 -0.400461 0.000000 0.000000 11 B 2 Z 0.000000 -0.400461 0.058566 0.000000 0.000000 12 O 3 S 0.065107 0.000000 0.000000 0.020195 0.012799 13 O 3 S -0.268804 0.000000 0.000000 -0.067586 -1.977025 14 O 3 X -0.440790 0.000000 0.000000 0.885097 0.119422 15 O 3 Y 0.000000 -0.143987 -0.984542 0.000000 0.000000 16 O 3 Z 0.000000 -0.984542 0.143987 0.000000 0.000000 17 O 3 S -0.423279 0.000000 0.000000 -0.263857 4.377413 18 O 3 X 1.480677 0.000000 0.000000 -0.527277 -1.336333 19 O 3 Y 0.000000 0.174511 1.193260 0.000000 0.000000 20 O 3 Z 0.000000 1.193260 -0.174511 0.000000 0.000000 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -179.7468005131 TWO ELECTRON ENERGY = 58.0305052441 NUCLEAR REPULSION ENERGY = 21.6977130101 ------------------ TOTAL ENERGY = -100.0185822589 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.0305052441 NUCLEUS-ELECTRON POTENTIAL ENERGY = -279.7201121919 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 21.6977130101 ------------------ TOTAL POTENTIAL ENERGY = -199.9918939377 TOTAL KINETIC ENERGY = 99.9733116788 VIRIAL RATIO (V/T) = 2.0004528267 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -63.6857886983 BARE H ENERGY= -179.7468005131 ELECTRONIC ENERGY = -121.7162946057 KINETIC ENERGY= 99.9733116788 N-N REPULSION= 21.6977130101 TOTAL ENERGY= -100.0185815956 SIGMA PART(1+2)= -104.7962806542 (K,V1,2)= 92.4442005381 -240.4183928275 43.1779116353 PI PART(1+2)= -16.9200139514 (K,V1,2)= 7.5291111407 -39.3017193643 14.8525942722 SIGMA SKELETON, ERROR= -83.0985676441 -0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000109 0.002431 -0.009540 0.732140 0.208060 2 0.004773 2.000884 0.269059 0.988894 0.366310 3 1.995118 -0.003315 1.740481 0.278967 1.425630 6 7 2.000000 2.000000 1 0.000000 0.000000 2 0.420558 0.420558 3 1.579442 1.579442 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 H 0.000000 0.000000 2 B 0.000000 0.000000 3 B 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.51411 0.47971 2 H 1 S 0.41909 0.48591 3 B 2 S 1.99770 1.98102 4 B 2 S 0.45972 0.43762 5 B 2 X 0.70045 0.64124 6 B 2 Y 0.25163 0.23600 7 B 2 Z 0.25163 0.23600 8 B 2 S 0.37344 0.43074 9 B 2 X 0.09860 0.36418 10 B 2 Y 0.16892 0.22234 11 B 2 Z 0.16892 0.22234 12 O 3 S 1.99590 1.99380 13 O 3 S 0.85319 0.83536 14 O 3 X 0.99185 0.94649 15 O 3 Y 0.86458 0.82908 16 O 3 Z 0.86458 0.82908 17 O 3 S 1.06945 0.76118 18 O 3 X 0.52649 0.64275 19 O 3 Y 0.71487 0.71259 20 O 3 Z 0.71487 0.71259 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 0.5637982 2 0.3833280 3.4279422 3 -0.0139266 0.6597650 7.9499266 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.933200 0.066800 0.965622 0.034378 2 B 4.471035 0.528965 4.771474 0.228526 3 B 8.595765 -0.595765 8.262905 -0.262905 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.166 0.974 2 3 1.200 2.151 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.969 0.969 -0.000 2 B 3.125 3.125 -0.000 3 B 2.145 2.145 -0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 H 1.0 0.0000000 0.19961 0.19961 2 B 5.0 0.0000000 30.17561 30.17561 3 B 8.0 0.0000000 131.78303 131.78303 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 3.418988 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -3.311042 0.000000 0.000000 3.311042 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Apr 16 11:11:32 2015 DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.029395 + 0.008325 = 0.037720 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- jeudi 16 avril 2015, 11:11:35 (UTC+0200) Files used on the master node LPQLX15 were: -rw-rw-r-- 1 razoa razoa 8438 avril 16 11:11 /tmp/gamess/HBO.dat -rw-r--r-- 1 razoa razoa 1404 avril 16 11:11 /tmp/gamess/HBO.F05 -rw-rw-r-- 1 razoa razoa 180016 avril 16 11:11 /tmp/gamess/HBO.F08 -rw-rw-r-- 1 razoa razoa 4711680 avril 16 11:11 /tmp/gamess/HBO.F10 0.104u 0.077s 0:03.22 5.2% 0+0k 0+16io 0pf+0w