----- GAMESS execution script 'rungms' ----- This job is running on host nernst under operating system Linux at Fri Feb 14 11:30:59 CET 2020 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda3 856569108 102968580 710019448 13% /home GAMESS temporary binary files will be written to /home/gsimon/src/gamess/scr GAMESS supplementary output files will be written to /home/gsimon/src/gamess/scr Copying input file NA+1.inp to your run's scratch directory... Assuming a single but multicore node. Distributed Data Interface kickoff program. Initiating 8 compute processes on 1 nodes to run the following command: /home/gsimon/src/gamess/gamess.00.x NA+1 ****************************************************** * GAMESS VERSION = 30 SEP 2018 (R3) * * 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) * **************** 64 BIT LINUX 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, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: 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: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH UNIVERSITY OF MINNESOTA: YINAN SHU 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, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, YUYA NAKAJIMA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV PARALLEL VERSION RUNNING ON 8 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN Fri Feb 14 11:30:59 2020 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! SELECT RESTRICTED HARTREE-FOCK AS DEFAULT INPUT CARD> $contrl scftyp=rhf $end INPUT CARD> INPUT CARD>! THEORY: HF OR DFT INPUT CARD> $contrl mplevl=0 $end INPUT CARD> INPUT CARD> $system timlim=10000 mwords=20 $end INPUT CARD> $SCF DIRSCF=.TRUE. $end INPUT CARD> INPUT CARD>! BASIS SETS INPUT CARD>! KTZVP INPUT CARD> $contrl ISPHER=1 $END INPUT CARD> $BASIS GBASIS=KTZVP $END INPUT CARD> INPUT CARD>! One of the following INPUT CARD> $guess guess=HUCKEL $end INPUT CARD> INPUT CARD>! $statpt projct=.FALSE. $end INPUT CARD>! $STATPT IFREEZ(1)=1,2,3 $END INPUT CARD> INPUT CARD>! Optimize the geometry with COSMO effects INPUT CARD>! $statpt opttol=0.0005 nstep=50 $end INPUT CARD>! $contrl runtyp=OPTIMIZE maxit=200 $end INPUT CARD> INPUT CARD>! Run COSMO on perfect conductor INPUT CARD> $COSGMS PRFCND=.TRUE. $end INPUT CARD> INPUT CARD>! Specifying RSOLV INPUT CARD> $COSGMS COSRAD = 1.4 $end INPUT CARD> INPUT CARD>! available memory INPUT CARD> $SYSTEM MWORDS=50 $END INPUT CARD> INPUT CARD> $CONTRL ICHARG=+1 $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>NA+1.log INPUT CARD>C1 INPUT CARD>Na 11.0 0.0000000000 0.0000000000 0.0000000000 INPUT CARD> $END INPUT CARD> INPUT CARD> 50000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=KTZVP IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- NA+1.log THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z NA 11.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NA 1 NA 0.0000000 * ... LESS THAN 3.000 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) NA 1 S 1 26041.1099270 0.000587311210 1 S 2 3906.1268548 0.004537283612 1 S 3 888.9745499 0.023254077452 1 S 4 251.4549796 0.090040767899 1 S 5 81.6501435 0.255306840817 1 S 6 28.9041584 0.455409067904 1 S 7 10.6257829 0.315942823958 2 S 8 53.7694102 0.054778684226 2 S 9 16.3082430 0.259893783911 2 S 10 2.3730384 -1.120349160920 3 S 11 0.9573077 0.764977858621 3 S 12 0.4080646 0.259325904340 4 S 13 0.0499676 1.000000000000 5 S 14 0.0192686 1.000000000000 6 P 15 138.0797999 0.006721352317 6 P 16 32.2327004 0.048272517437 6 P 17 9.9816075 0.188840253751 6 P 18 3.4822034 0.417670388493 6 P 19 1.2299135 0.520281561753 7 P 20 0.4174396 1.000000000000 8 P 21 0.0520000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 8 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 14 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 1 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= 50000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 8 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 50000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.9 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 $COSGMS OPTIONS --------------- EPSI = INFTY NSPA = 92 COSRAD= 1.40 DISEX = 10.00 OUTCHG=DBLCAV COSBUG= F COSWRT= F DCOSMO= F SYMMETRY COORDINATES WILL NOT BE USED FOR THE COSMO CALCULATION, EVEN IF SPECIFIED: -- SWITCHING TO C1 POINT GROUP -- DEFINITION OF CAVITY --------------------------- ATOM COORDINATES RADIUS 1 0.0000 0.0000 0.0000 2.3100 ---------------- 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 14 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 14 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 14 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL 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 HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2465 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% ---------------------- 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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 45 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 46176 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 105 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -160.3269543134 -160.3269543134 0.096366807 0.000000000 1056 0 ---------------START SECOND ORDER SCF--------------- 2 1 0 -160.4068733101 -0.0799189967 0.027147316 0.037327461 1056 0 3 2 0 -160.4080773397 -0.0012040295 0.006184749 0.007033360 1056 0 4 3 0 -160.4082027286 -0.0001253889 0.000325224 0.000404447 1053 1 5 4 0 -160.4082024998 0.0000002288 0.000055538 0.000067834 1053 1 6 5 0 -160.4082024792 0.0000000206 0.000001168 0.000001750 1053 1 7 6 0 -160.4082024821 -0.0000000030 0.000000089 0.000000073 1035 14 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -160.4082024821 AFTER 7 ITERATIONS LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 4 ( 3) HAS LZ(WEIGHT)=-1.00( 48.1%) 0.00( 3.8%) 1.00( 48.1%) MO 5 ( 3) HAS LZ(WEIGHT)=-1.00( 1.9%) 0.00( 96.1%) 1.00( 1.9%) MO 6 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 5) HAS LZ(WEIGHT)=-1.00( 49.8%) 1.00( 49.8%) MO 8 ( 5) HAS LZ(WEIGHT)=-1.00( 37.4%) 0.00( 25.1%) 1.00( 37.4%) MO 9 ( 5) HAS LZ(WEIGHT)=-1.00( 12.8%) 0.00( 74.4%) 1.00( 12.8%) MO 10 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 7) HAS LZ(WEIGHT)= 0.00( 99.9%) MO 12 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 14 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -40.7582 -3.0740 -1.7973 -1.7973 -1.7973 A A A A A 1 NA 1 S 0.996566 -0.252727 -0.000000 -0.000000 -0.000000 2 NA 1 S -0.019724 -0.366546 -0.000000 -0.000000 -0.000000 3 NA 1 S -0.003531 0.702452 -0.000000 -0.000000 -0.000000 4 NA 1 S 0.000869 0.001255 -0.000000 -0.000000 -0.000000 5 NA 1 S -0.000475 -0.000362 -0.000000 -0.000000 -0.000000 6 NA 1 X -0.000000 -0.000000 0.835026 -0.212092 -0.065253 7 NA 1 Y -0.000000 -0.000000 0.220681 0.820344 0.157622 8 NA 1 Z -0.000000 -0.000000 0.023263 -0.169001 0.846999 9 NA 1 X -0.000000 -0.000000 0.219468 -0.055744 -0.017150 10 NA 1 Y -0.000000 -0.000000 0.058001 0.215609 0.041427 11 NA 1 Z -0.000000 -0.000000 0.006114 -0.044418 0.222615 12 NA 1 X -0.000000 -0.000000 0.003484 -0.000885 -0.000272 13 NA 1 Y -0.000000 -0.000000 0.000921 0.003422 0.000658 14 NA 1 Z -0.000000 -0.000000 0.000097 -0.000705 0.003533 6 7 8 9 10 -0.1814 -0.0977 -0.0977 -0.0977 -0.0535 A A A A A 1 NA 1 S 0.040165 0.000000 0.000000 0.000000 -0.035214 2 NA 1 S 0.052138 0.000000 0.000000 0.000000 -0.039434 3 NA 1 S -0.240637 0.000000 0.000000 0.000000 0.231395 4 NA 1 S 0.778229 0.000000 0.000000 0.000000 -1.860922 5 NA 1 S 0.299763 0.000000 0.000000 0.000000 1.912084 6 NA 1 X -0.000000 0.051190 -0.091127 -0.049040 0.000000 7 NA 1 Y -0.000000 -0.103201 -0.040906 -0.031712 0.000000 8 NA 1 Z -0.000000 0.007655 0.057896 -0.099593 0.000000 9 NA 1 X -0.000000 0.011765 -0.020944 -0.011271 0.000000 10 NA 1 Y -0.000000 -0.023719 -0.009402 -0.007289 0.000000 11 NA 1 Z -0.000000 0.001759 0.013307 -0.022890 0.000000 12 NA 1 X -0.000000 -0.446578 0.794989 0.427826 0.000000 13 NA 1 Y -0.000000 0.900324 0.356866 0.276654 0.000000 14 NA 1 Z -0.000000 -0.066779 -0.505088 0.868851 0.000000 11 12 13 14 0.9769 0.9769 0.9769 3.5518 A A A A 1 NA 1 S -0.000000 0.000000 -0.000000 -0.030400 2 NA 1 S -0.000000 0.000000 -0.000000 1.842298 3 NA 1 S -0.000000 0.000000 -0.000000 1.880216 4 NA 1 S -0.000000 0.000000 -0.000000 -0.621994 5 NA 1 S -0.000000 0.000000 -0.000000 0.346560 6 NA 1 X -0.004818 -0.780033 -0.078943 -0.000000 7 NA 1 Y 0.021483 0.078784 -0.779768 -0.000000 8 NA 1 Z -0.783723 0.006955 -0.020889 -0.000000 9 NA 1 X 0.007436 1.203938 0.121845 -0.000000 10 NA 1 Y -0.033158 -0.121598 1.203530 -0.000000 11 NA 1 Z 1.209634 -0.010735 0.032242 -0.000000 12 NA 1 X -0.002028 -0.328293 -0.033225 -0.000000 13 NA 1 Y 0.009042 0.033158 -0.328181 -0.000000 14 NA 1 Z -0.329846 0.002927 -0.008792 -0.000000 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.14 TOTAL CPU TIME= 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 69.23% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000000 2.000000 2.000000 2.000000 2.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 NA 1 S 2.00023 1.99937 2 NA 1 S 0.66728 0.81436 3 NA 1 S 1.33181 1.14421 4 NA 1 S 0.00080 0.03854 5 NA 1 S -0.00013 0.00352 6 NA 1 X 1.69442 1.59583 7 NA 1 Y 1.69442 1.59583 8 NA 1 Z 1.69442 1.59583 9 NA 1 X 0.30464 0.39928 10 NA 1 Y 0.30464 0.39928 11 NA 1 Z 0.30464 0.39928 12 NA 1 X 0.00094 0.00489 13 NA 1 Y 0.00094 0.00489 14 NA 1 Z 0.00094 0.00489 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 10.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 NA 10.000000 1.000000 10.000000 1.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 NA 4.00 6.00 0.00 0.00 0.00 0.00 0.00 10.00 ------------------------------- 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 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 NA 0.000 0.000 0.000 **** A SOLVENT MODEL IS IN USE IN THIS RUN **** ELECTRICAL PROPERTIES (MOMENTS, DENSITY, FIELD/GRADIENT, AND/OR POTENTIAL) ARE COMPUTED USING THE SOLVATED SYSTEM'S DENSITY MATRIX, BUT ONLY WITH AO INTEGRAL CONTRIBUTIONS FROM THE QUANTUM SOLUTE. THE ONE EXCEPTION IS THE DIPOLE, WHICH IS ALSO PRINTED FOR THE TOTAL SYSTEM. --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 66.67% ===================================================== GAMESS/COSab RESULTS ===================================================== Dielectric Constant = INFTY Basic Grid Size = 1082 Number of Segments = 92 Number of Segments located on spheres= 92 Number of Segments of the cavity = 92 Solvent Radius (rsolv) = 1.40 Outlying Charge Error Method = double cavity ===================================================== Total solvated Energy (a.u.) = -160.4082024821 Total Energy corrected (a.u.) = -160.4078210871 Outlying charge effect (a.u.) = 0.0003813951 Outlying charge effect (kcal/mol) = 0.2393292261 Dielectric Energy (a.u.) = -0.1147323142 Dielectric energy corr. (a.u.) = -0.1143509191 Sum of polarization charges = 1.0016643606 Sum of polarization charges(cor.) = -1.0016643606 Total surface area of cavity (A**2) = 67.06 Total volume of cavity (A**3) = 51.63 ===================================================== NPS= 92 NR. ATOM (X, Y, Z)(a.u.) CHARGE(e) AREA(A**2) SIGMA(e/A**2) 1 1 -4.363390 0.021115 -0.126028 -0.010181 0.681709 -0.014934 2 1 -1.955404 -2.953701 -2.551012 -0.009285 0.619736 -0.014983 3 1 -1.957305 1.425623 -3.632098 -0.009270 0.619736 -0.014958 4 1 -2.037995 3.858330 0.123893 -0.009313 0.619736 -0.015028 5 1 -2.104635 1.044878 3.678885 -0.009263 0.619736 -0.014946 6 1 -1.893713 -3.339639 2.077545 -0.008368 0.557762 -0.015004 7 1 2.104903 -1.044883 -3.678758 -0.009263 0.619736 -0.014946 8 1 1.893406 3.339602 -2.077896 -0.008367 0.557762 -0.015002 9 1 1.954970 2.953580 2.551462 -0.009286 0.619736 -0.014983 10 1 1.957800 -1.425840 3.631739 -0.009270 0.619736 -0.014959 11 1 2.038088 -3.858295 -0.124033 -0.009314 0.619736 -0.015029 12 1 4.364199 0.041896 0.087321 -0.011108 0.743683 -0.014936 13 1 -4.044739 -1.322164 -0.973400 -0.011078 0.743683 -0.014896 14 1 -3.168971 -2.291406 -1.939758 -0.010228 0.681709 -0.015003 15 1 -4.025130 0.484462 -1.618379 -0.011091 0.743683 -0.014913 16 1 -3.179238 0.900563 -2.852541 -0.009328 0.619736 -0.015052 17 1 -4.055334 1.615278 -0.025044 -0.011079 0.743683 -0.014898 18 1 -3.237196 2.906834 0.355460 -0.010167 0.681709 -0.014914 19 1 -4.111725 0.492102 1.380951 -0.010264 0.681709 -0.015056 20 1 -3.360244 0.698274 2.697523 -0.009245 0.619736 -0.014918 21 1 -4.082657 -1.219271 0.949101 -0.012976 0.867630 -0.014955 22 1 -3.238095 -2.431788 1.629927 -0.011078 0.743683 -0.014897 23 1 4.055632 -1.614579 0.024694 -0.011079 0.743683 -0.014897 24 1 3.237265 -2.906772 -0.355566 -0.010167 0.681709 -0.014915 25 1 4.025544 -0.484565 1.617335 -0.011091 0.743683 -0.014913 26 1 3.180292 -0.900018 2.851538 -0.009329 0.619736 -0.015053 27 1 4.044569 1.322881 0.973150 -0.011078 0.743683 -0.014897 28 1 3.168270 2.292140 1.940024 -0.010227 0.681709 -0.015001 29 1 4.060556 1.255870 -0.995129 -0.012049 0.805657 -0.014956 30 1 3.238030 2.431791 -1.630077 -0.011079 0.743683 -0.014897 31 1 4.111543 -0.492201 -1.381516 -0.010263 0.681709 -0.015055 32 1 3.359785 -0.698813 -2.697992 -0.009245 0.619736 -0.014917 33 1 -2.183658 -1.697081 -3.377449 -0.010154 0.681709 -0.014895 34 1 -2.253332 -0.144544 -3.735934 -0.010163 0.681709 -0.014908 35 1 -2.270329 2.523378 -2.744762 -0.012052 0.805657 -0.014959 36 1 -2.301801 3.479613 -1.284334 -0.011086 0.743683 -0.014907 37 1 -2.210186 3.353889 1.709374 -0.011130 0.743683 -0.014966 38 1 -2.292171 2.302174 2.915715 -0.011079 0.743683 -0.014897 39 1 -2.249268 -0.416152 3.717940 -0.010153 0.681709 -0.014893 40 1 -2.226643 -2.109667 3.105940 -0.011097 0.743683 -0.014922 41 1 -2.241809 -3.671372 0.742213 -0.012021 0.805657 -0.014921 42 1 -2.275037 -3.573235 -1.054412 -0.012071 0.805657 -0.014983 43 1 2.249236 0.416119 -3.717987 -0.010153 0.681709 -0.014893 44 1 2.227157 2.109691 -3.105574 -0.011097 0.743683 -0.014921 45 1 2.242121 3.671199 -0.742123 -0.012021 0.805657 -0.014921 46 1 2.275378 3.573081 1.054166 -0.012071 0.805657 -0.014983 47 1 2.184215 1.696958 3.377135 -0.010154 0.681709 -0.014895 48 1 2.252922 0.144273 3.736180 -0.010164 0.681709 -0.014910 49 1 2.270112 -2.523400 2.744924 -0.012052 0.805657 -0.014959 50 1 2.301509 -3.479762 1.284490 -0.011086 0.743683 -0.014907 51 1 2.210158 -3.354094 -1.709068 -0.011130 0.743683 -0.014967 52 1 2.291858 -2.302223 -2.915959 -0.011078 0.743683 -0.014896 53 1 -0.752346 -2.527001 -3.479064 -0.010172 0.681709 -0.014921 54 1 0.718243 -1.968475 -3.829477 -0.011143 0.743683 -0.014983 55 1 0.659159 -0.204573 -4.310372 -0.013025 0.867630 -0.015013 56 1 -0.746081 0.630077 -4.254642 -0.010163 0.681709 -0.014908 57 1 -0.578228 2.240167 -3.701742 -0.011075 0.743683 -0.014891 58 1 0.686537 3.072010 -3.024401 -0.012102 0.805657 -0.015022 59 1 0.577697 4.052330 -1.516717 -0.010183 0.681709 -0.014937 60 1 -0.692089 4.261629 -0.644235 -0.011102 0.743683 -0.014928 61 1 -0.758927 4.140884 1.154376 -0.012062 0.805657 -0.014971 62 1 0.659327 3.798531 2.047420 -0.012017 0.805657 -0.014915 63 1 0.752179 2.526912 3.479140 -0.010171 0.681709 -0.014921 64 1 -0.718585 1.968383 3.829433 -0.011142 0.743683 -0.014983 65 1 -0.659156 0.204685 4.310346 -0.013026 0.867630 -0.015014 66 1 0.746601 -0.630123 4.254530 -0.010164 0.681709 -0.014909 67 1 0.577607 -2.240028 3.701914 -0.011074 0.743683 -0.014891 68 1 -0.686364 -3.071986 3.024457 -0.012103 0.805657 -0.015022 69 1 -0.577806 -4.052326 1.516696 -0.010183 0.681709 -0.014938 70 1 0.692296 -4.261619 0.644158 -0.011102 0.743683 -0.014928 71 1 0.758524 -4.140960 -1.154439 -0.012062 0.805657 -0.014971 72 1 -0.658870 -3.798457 -2.047742 -0.012016 0.805657 -0.014915 73 1 -3.437271 -0.772855 -2.577486 -0.011090 0.743683 -0.014912 74 1 -3.480569 2.202939 -1.445066 -0.012948 0.867630 -0.014924 75 1 -3.457700 2.005848 1.753950 -0.011086 0.743683 -0.014907 76 1 -3.369598 -0.897318 2.626044 -0.012020 0.805657 -0.014920 77 1 -3.436394 -2.687432 -0.156382 -0.011091 0.743683 -0.014913 78 1 3.480340 -2.203169 1.445296 -0.012948 0.867630 -0.014923 79 1 3.437068 0.772377 2.577895 -0.011091 0.743683 -0.014913 80 1 3.436673 2.687067 0.156582 -0.011090 0.743683 -0.014912 81 1 3.368985 0.898070 -2.626604 -0.012019 0.805657 -0.014918 82 1 3.458098 -2.005493 -1.753628 -0.011086 0.743683 -0.014907 83 1 -0.894774 -1.021660 -4.148641 -0.010174 0.681709 -0.014924 84 1 -0.888403 3.574737 -2.342550 -0.011999 0.805657 -0.014893 85 1 -0.769142 3.236604 2.826353 -0.011077 0.743683 -0.014895 86 1 -0.925590 -1.524831 3.984177 -0.011091 0.743683 -0.014914 87 1 -0.864488 -4.270075 -0.273360 -0.011993 0.805657 -0.014886 88 1 0.925372 1.524883 -3.984224 -0.011091 0.743683 -0.014913 89 1 0.863920 4.270173 0.273449 -0.011993 0.805657 -0.014886 90 1 0.894659 1.021545 4.148676 -0.010174 0.681709 -0.014924 91 1 0.888763 -3.574708 2.342463 -0.011999 0.805657 -0.014894 92 1 0.769522 -3.236675 -2.826204 -0.011077 0.743683 -0.014895 ===================================================== 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Feb 14 11:30:59 2020 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.148 + 0.48 = 0.196 1: 0.144 + 0.20 = 0.164 2: 0.116 + 0.20 = 0.136 3: 0.144 + 0.16 = 0.160 4: 0.128 + 0.28 = 0.156 5: 0.100 + 0.20 = 0.120 6: 0.160 + 0.16 = 0.176 7: 0.152 + 0.28 = 0.180 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node nernst were: -rw-r--r-- 1 gsimon users 751 Feb 14 11:30 /home/gsimon/src/gamess/scr/NA+1.F05 -rw-r--r-- 1 gsimon users 1799600 Feb 14 11:31 /home/gsimon/src/gamess/scr/NA+1.F10 -rw-r--r-- 1 gsimon users 55248 Feb 14 11:31 /home/gsimon/src/gamess/scr/NA+1.F26 -rw-r--r-- 1 gsimon users 3804 Feb 14 11:30 /home/gsimon/src/gamess/scr/NA+1.dat Fri Feb 14 11:31:02 CET 2020 0.0u 0.0s 0:03.44 0.5% 0+0k 56+16io 4pf+0w