----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:24 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192661864 480336936 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam22.inp to your run's scratch directory... cp tests/standard/exam22.inp /mnt/disk2/nikita/scr/exam22.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam22 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam22 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * 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 INTEL 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, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, 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 MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, 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, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: 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, 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 EXECUTION OF GAMESS BEGUN Thu Jun 20 13:28:24 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM22. INPUT CARD>! INPUT CARD>! 3-A-2 H3CN UMP2/6-31G*//UHF/6-31G* INPUT CARD>! INPUT CARD>! The FINAL UHF energy= -94.0039683705 after 14 iters. INPUT CARD>! E(MP2)= -94.2315757676, with RMS grad=0.003359469 INPUT CARD>! Dipoles for HF and MP2 are 2.049391 and 2.098487 D. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=UHF MULT=3 RUNTYP=GRADIENT MPLEVL=2 INPUT CARD> COORD=ZMT $END INPUT CARD> $SYSTEM TIMLIM=1 MEMDDI=1 PARALL=.TRUE. $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>Methylnitrene...UHF/6-31G* structure INPUT CARD>Cnv 3 INPUT CARD> INPUT CARD>N INPUT CARD>C 1 rCN INPUT CARD>H 2 rCH 1 aHCN INPUT CARD>H 2 rCH 1 aHCN 3 120.0 INPUT CARD>H 2 rCH 1 aHCN 3 -120.0 INPUT CARD> INPUT CARD>rCN=1.4329216 INPUT CARD>rCH=1.0876477 INPUT CARD>aHCN=110.21928 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Methylnitrene...UHF/6-31G* structure THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 3 YOUR FULLY SUBSTITUTED Z-MATRIX IS N C 1 1.4329216 H 2 1.0876477 1 110.2193 H 2 1.0876477 1 110.2193 3 120.0000 0 H 2 1.0876477 1 110.2193 3 -120.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 18.410 IYY= 18.410 IZZ= 3.149 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.0000000000 0.0000000000 -1.4755031719 C 6.0 0.0000000000 0.0000000000 1.2323260140 H 1.0 -0.9643492277 1.6703018585 1.9426858282 H 1.0 -0.9643492277 -1.6703018585 1.9426858282 H 1.0 1.9286984553 0.0000000000 1.9426858282 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 C 3 H 4 H 5 H 1 N 0.0000000 1.4329216 * 2.0769040 * 2.0769040 * 2.0769040 * 2 C 1.4329216 * 0.0000000 1.0876477 * 1.0876477 * 1.0876477 * 3 H 2.0769040 * 1.0876477 * 0.0000000 1.7677715 * 1.7677715 * 4 H 2.0769040 * 1.0876477 * 1.7677715 * 0.0000000 1.7677715 * 5 H 2.0769040 * 1.0876477 * 1.7677715 * 1.7677715 * 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) N 1 S 1 4173.5114600 0.001834772160 1 S 2 627.4579110 0.013994627002 1 S 3 142.9020930 0.068586551812 1 S 4 40.2343293 0.232240873040 1 S 5 12.8202129 0.469069948082 1 S 6 4.3904370 0.360455199063 2 L 7 11.6263619 -0.114961181702 0.067579743878 2 L 8 2.7162798 -0.169117478561 0.323907295893 2 L 9 0.7722184 1.145851947027 0.740895139755 3 L 10 0.2120315 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 C 5 S 12 3047.5248800 0.001834737132 5 S 13 457.3695180 0.014037322813 5 S 14 103.9486850 0.068842622264 5 S 15 29.2101553 0.232184443216 5 S 16 9.2866630 0.467941348435 5 S 17 3.1639270 0.362311985337 6 L 18 7.8682723 -0.119332419775 0.068999066591 6 L 19 1.8812885 -0.160854151696 0.316423960957 6 L 20 0.5442493 1.143456437840 0.744308290898 7 L 21 0.1687145 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 H 13 S 23 18.7311370 0.033494604338 13 S 24 2.8253944 0.234726953484 13 S 25 0.6401217 0.813757326146 14 S 26 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 36 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 30.5168463672 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 ICHARG= 0 NZVAR = 0 COORD =ZMT 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= 1 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 1000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 36 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 ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 2 NBCORE = 2 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = UMP CUTOFF = 1.00E-09 CPHFBS = BASISAO CODE = DDI NUMBER OF CORE -A- ORBITALS = 2 NUMBER OF CORE -B- ORBITALS = 2 NUMBER OF OCC. -A- ORBITALS = 9 NUMBER OF OCC. -B- ORBITALS = 7 NUMBER OF MOLECULAR ORBITALS = 36 NUMBER OF BASIS FUNCTIONS = 36 **** EFFICIENCY NOTE **** THE MP2 TRANSFORMATION CANNOT USE SYMMETRY WHEN THE GROUP IS NON-ABELIAN. YOU MAY BE ABLE TO SPEED UP THIS RUN BY USING AN ABELIAN SUBGROUP IN $DATA. --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 5 2 3 2 5 2 1 4 1 3 2 5 2 3 2 1 6 3 3 2 1 5 7 1 4 2 8 2 4 2 1 9 3 4 2 1 5 THE DETERMINANT OF THE G MATRIX IS 10**( -3) ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 3, ORDER= 6 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 16 A2 = 0 E = 10 ..... DONE SETTING UP THE RUN ..... 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 0.00% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ******************** 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 0.00% ------------- 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 13787 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A1 4=A1 5=E 6=E 7=A1 8=E 9=E 10=E 11=E 12=A1 13=A1 14=A1 15=A1 16=A1 17=A1 18=A1 19=A1 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A1 4=A1 5=E 6=E 7=A1 8=E 9=E 10=E 11=E 12=A1 13=A1 14=A1 15=A1 16=A1 17=A1 ...... END OF INITIAL ORBITAL SELECTION ...... 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% ---------------------- 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 90501 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1863 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5593 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12127 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC =13692 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC =13692 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =13692 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC =13692 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13692 II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 8136 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 50321 4 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% --------------------------- UHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 30.5168463672 MAXIT = 30 NPUNCH= 2 MULT= 3 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONV= 1.00E-06 MEMORY REQUIRED FOR UHF/ROHF ITERS= 44201 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 -93.6394406724 -93.6394406724 0.441288166 0.659842942 * * * INITIATING DIIS PROCEDURE * * * 2 1 -93.9593953403 -0.3199546678 0.120877574 0.158616173 3 2 -93.9956777318 -0.0362823915 0.038529996 0.043937822 4 3 -94.0029223155 -0.0072445838 0.012162508 0.020720956 5 4 -94.0039026633 -0.0009803477 0.004706342 0.003887224 6 5 -94.0039595429 -0.0000568796 0.002285733 0.001503863 7 6 -94.0039668188 -0.0000072759 0.001131025 0.000679619 8 7 -94.0039681037 -0.0000012848 0.000544881 0.000255888 9 8 -94.0039683556 -0.0000002519 0.000109877 0.000045675 10 9 -94.0039683687 -0.0000000131 0.000022474 0.000011934 11 10 -94.0039683701 -0.0000000015 0.000015167 0.000005490 12 11 -94.0039683704 -0.0000000003 0.000003551 0.000001432 13 12 -94.0039683705 0.0000000000 0.000000289 0.000000218 14 13 -94.0039683705 0.0000000000 0.000000083 0.000000051 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL UHF ENERGY IS -94.0039683705 AFTER 14 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.019 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.6188 -11.2521 -1.2109 -0.8863 -0.6438 A1 A1 A1 A1 E 1 N 1 S 0.994345 -0.000257 -0.190911 0.111048 0.000000 2 N 1 S 0.027343 -0.000013 0.431559 -0.251818 0.000000 3 N 1 X 0.000000 0.000000 0.000000 0.000000 0.375555 4 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 1 Z 0.001680 0.000022 0.119765 0.091250 0.000000 6 N 1 S -0.000433 0.002999 0.426569 -0.360698 0.000000 7 N 1 X 0.000000 0.000000 0.000000 0.000000 0.214351 8 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 1 Z -0.001345 0.000896 0.070002 0.010799 0.000000 10 N 1 XX -0.004019 -0.000172 0.001680 -0.005085 0.000462 11 N 1 YY -0.004019 -0.000172 0.001680 -0.005085 -0.000462 12 N 1 ZZ -0.004735 -0.000642 0.003562 0.024407 0.000000 13 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.022784 15 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S -0.000009 0.995722 -0.107966 -0.156790 0.000000 17 C 2 S 0.000382 0.028110 0.201250 0.294113 0.000000 18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.360546 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Z -0.000259 -0.000217 -0.109921 0.152038 0.000000 21 C 2 S 0.001471 -0.013900 0.083287 0.365288 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.174193 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 2 Z -0.000509 0.000099 0.018085 0.034546 0.000000 25 C 2 XX -0.000093 -0.001889 -0.002184 0.017413 0.020164 26 C 2 YY -0.000093 -0.001889 -0.002184 0.017413 -0.020164 27 C 2 ZZ -0.000334 -0.001867 0.023744 -0.015717 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.005642 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S -0.000106 0.000117 0.049547 0.147936 -0.105809 32 H 3 S -0.000085 0.002631 0.004305 0.048842 -0.073185 33 H 4 S -0.000106 0.000117 0.049547 0.147936 -0.105809 34 H 4 S -0.000085 0.002631 0.004305 0.048842 -0.073185 35 H 5 S -0.000106 0.000117 0.049547 0.147936 0.211619 36 H 5 S -0.000085 0.002631 0.004305 0.048842 0.146371 6 7 8 9 10 -0.6438 -0.5416 -0.4664 -0.4664 0.2496 E A1 E E A1 1 N 1 S 0.000000 0.059838 0.000000 0.000000 -0.005850 2 N 1 S 0.000000 -0.123818 0.000000 0.000000 0.055585 3 N 1 X 0.000000 0.000000 0.565199 0.000000 0.000000 4 N 1 Y 0.375555 0.000000 0.000000 0.565199 0.000000 5 N 1 Z 0.000000 0.512766 0.000000 0.000000 -0.028730 6 N 1 S 0.000000 -0.309969 0.000000 0.000000 -0.042585 7 N 1 X 0.000000 0.000000 0.422248 0.000000 0.000000 8 N 1 Y 0.214351 0.000000 0.000000 0.422248 0.000000 9 N 1 Z 0.000000 0.291146 0.000000 0.000000 -0.085246 10 N 1 XX 0.000000 -0.011732 -0.001412 0.000000 0.006588 11 N 1 YY 0.000000 -0.011732 0.001412 0.000000 0.006588 12 N 1 ZZ 0.000000 0.052339 0.000000 0.000000 0.018623 13 N 1 XY -0.000534 0.000000 0.000000 0.001630 0.000000 14 N 1 XZ 0.000000 0.000000 0.015432 0.000000 0.000000 15 N 1 YZ 0.022784 0.000000 0.000000 0.015432 0.000000 16 C 2 S 0.000000 -0.018923 0.000000 0.000000 -0.137224 17 C 2 S 0.000000 0.044932 0.000000 0.000000 0.106697 18 C 2 X 0.000000 0.000000 -0.245485 0.000000 0.000000 19 C 2 Y 0.360546 0.000000 0.000000 -0.245485 0.000000 20 C 2 Z 0.000000 -0.348492 0.000000 0.000000 0.154142 21 C 2 S 0.000000 0.051737 0.000000 0.000000 2.515876 22 C 2 X 0.000000 0.000000 -0.127770 0.000000 0.000000 23 C 2 Y 0.174193 0.000000 0.000000 -0.127770 0.000000 24 C 2 Z 0.000000 -0.147663 0.000000 0.000000 0.660127 25 C 2 XX 0.000000 -0.014712 -0.018007 0.000000 -0.010053 26 C 2 YY 0.000000 -0.014712 0.018007 0.000000 -0.010053 27 C 2 ZZ 0.000000 0.023556 0.000000 0.000000 -0.005442 28 C 2 XY -0.023284 0.000000 0.000000 0.020792 0.000000 29 C 2 XZ 0.000000 0.000000 -0.036167 0.000000 0.000000 30 C 2 YZ 0.005642 0.000000 0.000000 -0.036167 0.000000 31 H 3 S 0.183267 -0.069158 0.102735 -0.177943 -0.004181 32 H 3 S 0.126761 -0.072908 0.107637 -0.186434 -1.230782 33 H 4 S -0.183267 -0.069158 0.102735 0.177943 -0.004181 34 H 4 S -0.126761 -0.072908 0.107637 0.186434 -1.230782 35 H 5 S 0.000000 -0.069158 -0.205470 0.000000 -0.004181 36 H 5 S 0.000000 -0.072908 -0.215275 0.000000 -1.230782 11 12 13 14 15 0.3124 0.3124 0.3544 0.7551 0.7551 E E A1 E E 1 N 1 S 0.000000 0.000000 -0.090751 0.000000 0.000000 2 N 1 S 0.000000 0.000000 0.136715 0.000000 0.000000 3 N 1 X 0.069871 0.000000 0.000000 -0.327269 0.000000 4 N 1 Y 0.000000 -0.069871 0.000000 0.000000 -0.327269 5 N 1 Z 0.000000 0.000000 0.276564 0.000000 0.000000 6 N 1 S 0.000000 0.000000 1.790685 0.000000 0.000000 7 N 1 X 0.291028 0.000000 0.000000 -0.041759 0.000000 8 N 1 Y 0.000000 -0.291028 0.000000 0.000000 -0.041759 9 N 1 Z 0.000000 0.000000 1.232122 0.000000 0.000000 10 N 1 XX 0.009947 0.000000 -0.016729 -0.015123 0.000000 11 N 1 YY 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-0.009351 0.000000 -0.015725 0.098208 0.000000 27 C 2 ZZ 0.000000 0.000000 0.028547 0.000000 0.000000 28 C 2 XY 0.000000 0.010797 0.000000 0.000000 0.113401 29 C 2 XZ -0.010587 0.000000 0.000000 -0.019826 0.000000 30 C 2 YZ 0.000000 0.010587 0.000000 0.000000 -0.019826 31 H 3 S -0.003390 -0.005871 -0.065755 0.243883 -0.422418 32 H 3 S -0.928612 -1.608402 0.085821 0.221678 -0.383958 33 H 4 S -0.003390 0.005871 -0.065755 0.243883 0.422418 34 H 4 S -0.928612 1.608402 0.085821 0.221678 0.383958 35 H 5 S 0.006779 0.000000 -0.065755 -0.487766 0.000000 36 H 5 S 1.857223 0.000000 0.085821 -0.443356 0.000000 16 17 18 19 20 0.8010 0.9534 1.1140 1.1140 1.1292 A1 A1 E E E 1 N 1 S -0.056075 0.011063 0.000000 0.000000 0.000000 2 N 1 S 0.105526 -0.620268 0.000000 0.000000 0.000000 3 N 1 X 0.000000 0.000000 -1.067350 0.000000 0.108785 4 N 1 Y 0.000000 0.000000 0.000000 -1.067350 0.000000 5 N 1 Z 0.170104 0.771768 0.000000 0.000000 0.000000 6 N 1 S -0.203851 0.648246 0.000000 0.000000 0.000000 7 N 1 X 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-0.029465 -0.065138 0.011134 0.000000 -0.148626 26 C 2 YY -0.029465 -0.065138 -0.011134 0.000000 0.148626 27 C 2 ZZ 0.015982 0.139005 0.000000 0.000000 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 -0.012857 0.000000 29 C 2 XZ 0.000000 0.000000 0.023487 0.000000 -0.159350 30 C 2 YZ 0.000000 0.000000 0.000000 0.023487 0.000000 31 H 3 S 0.069087 -0.156844 0.026209 -0.045396 0.398977 32 H 3 S 0.037183 -0.128082 -0.161996 0.280585 -0.747289 33 H 4 S 0.069087 -0.156844 0.026209 0.045396 0.398977 34 H 4 S 0.037183 -0.128082 -0.161996 -0.280585 -0.747289 35 H 5 S 0.069087 -0.156844 -0.052419 0.000000 -0.797955 36 H 5 S 0.037183 -0.128082 0.323992 0.000000 1.494578 21 22 23 24 25 1.1292 1.1425 1.2102 1.5589 1.7556 E A1 A1 A1 E 1 N 1 S 0.000000 -0.019653 -0.013825 0.076826 0.000000 2 N 1 S 0.000000 -0.842217 -0.179706 1.151043 0.000000 3 N 1 X 0.000000 0.000000 0.000000 0.000000 0.094804 4 N 1 Y -0.108785 0.000000 0.000000 0.000000 0.000000 5 N 1 Z 0.000000 -0.596612 -0.011230 0.125611 0.000000 6 N 1 S 0.000000 1.839480 0.161207 -4.190544 0.000000 7 N 1 X 0.000000 0.000000 0.000000 0.000000 0.063690 8 N 1 Y 0.110056 0.000000 0.000000 0.000000 0.000000 9 N 1 Z 0.000000 1.150053 0.033065 -1.871790 0.000000 10 N 1 XX 0.000000 -0.136944 -0.009524 0.160573 -0.096319 11 N 1 YY 0.000000 -0.136944 -0.009524 0.160573 0.096319 12 N 1 ZZ 0.000000 -0.208960 -0.100341 0.289430 0.000000 13 N 1 XY 0.005485 0.000000 0.000000 0.000000 0.000000 14 N 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.508255 15 N 1 YZ -0.117533 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.000000 -0.105111 0.011222 -0.119614 0.000000 17 C 2 S 0.000000 -0.416815 -1.634908 -1.455298 0.000000 18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.188975 19 C 2 Y -0.843410 0.000000 0.000000 0.000000 0.000000 20 C 2 Z 0.000000 0.007895 -0.441512 -0.000945 0.000000 21 C 2 S 0.000000 0.692636 3.543082 5.787131 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.129102 23 C 2 Y 1.142882 0.000000 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 0.971297 0.718292 -1.384872 0.000000 25 C 2 XX 0.000000 -0.015820 -0.043386 -0.149318 -0.361729 26 C 2 YY 0.000000 -0.015820 -0.043386 -0.149318 0.361729 27 C 2 ZZ 0.000000 -0.171713 -0.198068 0.118663 0.000000 28 C 2 XY -0.171619 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.620081 30 C 2 YZ 0.159350 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.691049 -0.445876 0.421536 -0.507239 0.069361 32 H 3 S -1.294342 -0.278935 -1.172521 -0.556634 -0.086258 33 H 4 S -0.691049 -0.445876 0.421536 -0.507239 0.069361 34 H 4 S 1.294342 -0.278935 -1.172521 -0.556634 -0.086258 35 H 5 S 0.000000 -0.445876 0.421536 -0.507239 -0.138723 36 H 5 S 0.000000 -0.278935 -1.172521 -0.556634 0.172516 26 27 28 29 30 1.7556 2.1132 2.1132 2.3844 2.4886 E E E A1 E 1 N 1 S 0.000000 0.000000 0.000000 0.003127 0.000000 2 N 1 S 0.000000 0.000000 0.000000 -0.526276 0.000000 3 N 1 X 0.000000 0.040850 0.000000 0.000000 0.079173 4 N 1 Y 0.094804 0.000000 -0.040850 0.000000 0.000000 5 N 1 Z 0.000000 0.000000 0.000000 -0.436323 0.000000 6 N 1 S 0.000000 0.000000 0.000000 0.718485 0.000000 7 N 1 X 0.000000 -0.105688 0.000000 0.000000 -0.346095 8 N 1 Y 0.063690 0.000000 0.105688 0.000000 0.000000 9 N 1 Z 0.000000 0.000000 0.000000 0.585716 0.000000 10 N 1 XX 0.000000 0.819884 0.000000 -0.311758 -0.246720 11 N 1 YY 0.000000 -0.819884 0.000000 -0.311758 0.246720 12 N 1 ZZ 0.000000 0.000000 0.000000 0.424886 0.000000 13 N 1 XY 0.111220 0.000000 0.946721 0.000000 0.000000 14 N 1 XZ 0.000000 -0.159879 0.000000 0.000000 -0.612828 15 N 1 YZ -0.508255 0.000000 0.159879 0.000000 0.000000 16 C 2 S 0.000000 0.000000 0.000000 0.014968 0.000000 17 C 2 S 0.000000 0.000000 0.000000 -0.179373 0.000000 18 C 2 X 0.000000 0.033797 0.000000 0.000000 0.148488 19 C 2 Y 0.188975 0.000000 -0.033797 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 0.000000 0.220130 0.000000 21 C 2 S 0.000000 0.000000 0.000000 -0.538725 0.000000 22 C 2 X 0.000000 0.335415 0.000000 0.000000 0.692455 23 C 2 Y -0.129102 0.000000 -0.335415 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 -0.153032 0.000000 25 C 2 XX 0.000000 0.183185 0.000000 -0.446286 0.752810 26 C 2 YY 0.000000 -0.183185 0.000000 -0.446286 -0.752810 27 C 2 ZZ 0.000000 0.000000 0.000000 0.770939 0.000000 28 C 2 XY 0.417689 0.000000 0.211524 0.000000 0.000000 29 C 2 XZ 0.000000 0.149629 0.000000 0.000000 -0.101279 30 C 2 YZ 0.620081 0.000000 -0.149629 0.000000 0.000000 31 H 3 S -0.120137 0.115236 0.199595 0.287840 0.307963 32 H 3 S 0.149403 0.065741 0.113868 -0.014856 0.038854 33 H 4 S 0.120137 0.115236 -0.199595 0.287840 0.307963 34 H 4 S -0.149403 0.065741 -0.113868 -0.014856 0.038854 35 H 5 S 0.000000 -0.230473 0.000000 0.287840 -0.615926 36 H 5 S 0.000000 -0.131483 0.000000 -0.014856 -0.077707 31 32 33 34 35 2.4886 2.6946 2.6946 3.0266 3.9452 E E E A1 A1 1 N 1 S 0.000000 0.000000 0.000000 -0.084556 -0.437425 2 N 1 S 0.000000 0.000000 0.000000 -0.398930 1.262161 3 N 1 X 0.000000 0.012850 0.000000 0.000000 0.000000 4 N 1 Y -0.079173 0.000000 0.012850 0.000000 0.000000 5 N 1 Z 0.000000 0.000000 0.000000 0.237271 -0.156725 6 N 1 S 0.000000 0.000000 0.000000 2.312267 2.714178 7 N 1 X 0.000000 0.154376 0.000000 0.000000 0.000000 8 N 1 Y 0.346095 0.000000 0.154376 0.000000 0.000000 9 N 1 Z 0.000000 0.000000 0.000000 1.346067 0.673562 10 N 1 XX 0.000000 -0.106019 0.000000 -0.639164 -1.436157 11 N 1 YY 0.000000 0.106019 0.000000 -0.639164 -1.436157 12 N 1 ZZ 0.000000 0.000000 0.000000 1.105044 -1.377988 13 N 1 XY -0.284888 0.000000 0.122420 0.000000 0.000000 14 N 1 XZ 0.000000 0.687179 0.000000 0.000000 0.000000 15 N 1 YZ 0.612828 0.000000 0.687179 0.000000 0.000000 16 C 2 S 0.000000 0.000000 0.000000 0.070162 -0.057712 17 C 2 S 0.000000 0.000000 0.000000 -0.207869 0.575105 18 C 2 X 0.000000 0.069577 0.000000 0.000000 0.000000 19 C 2 Y -0.148488 0.000000 0.069577 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 0.000000 0.680367 -0.144585 21 C 2 S 0.000000 0.000000 0.000000 -1.934171 -0.993886 22 C 2 X 0.000000 -0.025076 0.000000 0.000000 0.000000 23 C 2 Y -0.692455 0.000000 -0.025076 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 1.007064 0.628815 25 C 2 XX 0.000000 0.412191 0.000000 0.491190 -0.274041 26 C 2 YY 0.000000 -0.412191 0.000000 0.491190 -0.274041 27 C 2 ZZ 0.000000 0.000000 0.000000 -0.917942 -0.053691 28 C 2 XY 0.869270 0.000000 -0.475957 0.000000 0.000000 29 C 2 XZ 0.000000 0.878268 0.000000 0.000000 0.000000 30 C 2 YZ 0.101279 0.000000 0.878268 0.000000 0.000000 31 H 3 S 0.533408 0.253345 -0.438807 -0.038374 0.107727 32 H 3 S 0.067296 -0.105884 0.183396 0.091102 -0.057931 33 H 4 S -0.533408 0.253345 0.438807 -0.038374 0.107727 34 H 4 S -0.067296 -0.105884 -0.183396 0.091102 -0.057931 35 H 5 S 0.000000 -0.506691 0.000000 -0.038374 0.107727 36 H 5 S 0.000000 0.211767 0.000000 0.091102 -0.057931 36 4.6443 A1 1 N 1 S 0.063621 2 N 1 S -0.173745 3 N 1 X 0.000000 4 N 1 Y 0.000000 5 N 1 Z 0.171039 6 N 1 S -0.792700 7 N 1 X 0.000000 8 N 1 Y 0.000000 9 N 1 Z -0.148803 10 N 1 XX 0.169423 11 N 1 YY 0.169423 12 N 1 ZZ 0.530863 13 N 1 XY 0.000000 14 N 1 XZ 0.000000 15 N 1 YZ 0.000000 16 C 2 S -0.483325 17 C 2 S 2.892050 18 C 2 X 0.000000 19 C 2 Y 0.000000 20 C 2 Z 0.108006 21 C 2 S 2.563273 22 C 2 X 0.000000 23 C 2 Y 0.000000 24 C 2 Z -0.002459 25 C 2 XX -1.844134 26 C 2 YY -1.844134 27 C 2 ZZ -2.031263 28 C 2 XY 0.000000 29 C 2 XZ 0.000000 30 C 2 YZ 0.000000 31 H 3 S 0.106000 32 H 3 S -0.523052 33 H 4 S 0.106000 34 H 4 S -0.523052 35 H 5 S 0.106000 36 H 5 S -0.523052 ...... END OF UHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 66.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -187.0103947852 TWO ELECTRON ENERGY = 62.4895800475 NUCLEAR REPULSION ENERGY = 30.5168463672 ------------------ TOTAL ENERGY = -94.0039683705 ELECTRON-ELECTRON POTENTIAL ENERGY = 62.4895800475 NUCLEUS-ELECTRON POTENTIAL ENERGY = -280.9081056638 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.5168463672 ------------------ TOTAL POTENTIAL ENERGY = -187.9016792491 TOTAL KINETIC ENERGY = 93.8977108786 VIRIAL RATIO (V/T) = 2.0011316303 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999880 0.000246 0.767374 0.215911 0.343512 2 0.000124 0.998957 0.202639 0.514480 0.396261 3 -0.000001 0.000266 0.009996 0.089870 0.043371 4 -0.000001 0.000266 0.009996 0.089870 0.043371 5 -0.000001 0.000266 0.009996 0.089870 0.173485 6 7 8 9 1.000000 1.000000 1.000000 1.000000 1 0.343512 0.674397 0.638231 0.638231 2 0.396261 0.258724 0.143071 0.143071 3 0.130113 0.022293 0.036450 0.109349 4 0.130113 0.022293 0.036450 0.109349 5 0.000000 0.022293 0.145799 0.000000 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999826 0.000244 0.348554 0.427909 0.019521 2 0.000178 0.998965 0.543443 0.388641 0.592105 3 -0.000001 0.000264 0.036001 0.061150 0.064729 4 -0.000001 0.000264 0.036001 0.061150 0.064729 5 -0.000001 0.000264 0.036001 0.061150 0.258916 6 7 1.000000 1.000000 1 0.019521 0.751155 2 0.592105 0.207766 3 0.194187 0.013693 4 0.194187 0.013693 5 0.000000 0.013693 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 N 2.054562 1.956181 2 C -0.269613 -0.118142 3 H 0.071684 0.053917 4 H 0.071684 0.053917 5 H 0.071684 0.054128 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99632 1.98102 2 N 1 S 0.87302 0.61117 3 N 1 X 0.63270 0.61280 4 N 1 Y 0.63270 0.61280 5 N 1 Z 0.82876 0.77586 6 N 1 S 1.04443 0.54575 7 N 1 X 0.36507 0.38972 8 N 1 Y 0.36507 0.38971 9 N 1 Z 0.43696 0.55730 10 N 1 XX -0.00625 0.19510 11 N 1 YY -0.00625 0.19510 12 N 1 ZZ 0.01853 0.21469 13 N 1 XY 0.00003 0.00004 14 N 1 XZ 0.00346 0.00721 15 N 1 YZ 0.00346 0.00721 16 C 2 S 1.99648 1.98063 17 C 2 S 0.63930 0.35212 18 C 2 X 0.71298 0.63860 19 C 2 Y 0.71298 0.63898 20 C 2 Z 0.64994 0.59142 21 C 2 S 0.60916 0.33343 22 C 2 X 0.39871 0.49461 23 C 2 Y 0.39871 0.49540 24 C 2 Z 0.16497 0.34057 25 C 2 XX 0.02129 0.15582 26 C 2 YY 0.02129 0.15582 27 C 2 ZZ 0.02097 0.16276 28 C 2 XY 0.00948 0.01362 29 C 2 XZ 0.01026 0.02064 30 C 2 YZ 0.01026 0.02068 31 H 3 S 0.52306 0.48680 32 H 3 S 0.28867 0.34914 33 H 4 S 0.52306 0.48680 34 H 4 S 0.28867 0.34914 35 H 5 S 0.52306 0.48826 36 H 5 S 0.28867 0.34928 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.1112686 2 0.1823142 5.0465084 3 -0.0351865 0.3826564 0.5186347 4 -0.0351865 0.3826564 -0.0271881 0.5186347 5 -0.0351865 0.3826564 -0.0271881 -0.0271881 0.5186347 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.188023 -0.188023 7.095477 -0.095477 2 C 6.376792 -0.376792 6.395099 -0.395099 3 H 0.811728 0.188272 0.835945 0.164055 4 H 0.811728 0.188272 0.835945 0.164055 5 H 0.811728 0.188272 0.837534 0.162466 ------------------------------- 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 1.433 0.922 2 3 1.088 0.936 2 4 1.088 0.936 2 5 1.088 0.936 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.824 0.930 1.893 2 C 3.755 3.731 0.024 3 H 0.923 0.918 0.005 4 H 0.923 0.918 0.005 5 H 0.923 0.918 0.005 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 N 7.0 0.2797510 96.32621 96.04646 2 C 6.0 -0.0887165 58.95631 59.04502 3 H 1.0 0.0339162 0.22758 0.19367 4 H 1.0 0.0339162 0.22758 0.19367 5 H 1.0 0.0339162 0.22758 0.19367 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 2.049391 2.049391 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 70.59% ------------------------------ ---------------------------- DISTRIBUTED DATA UMP2 GRADIENT PROGRAM WRITTEN BY C. AIKENS ------------------------------ ---------------------------- THIS CALCULATION IS RUNNING WITH MWORDS= 1, MEMDDI= 1, AND P= 1 MEMORY USAGE PER CPU IS 8*(MWORDS + MEMDDI/P)/1024 = 0.0 GBYTES. MINIMAL REQUIREMENT FOR THIS RUN IS MWORDS= 1, MEMDDI= 1. FOR P= 1, THE MEMORY USAGE PER CPU(CORE) WOULD BE 0.0 GBYTES. DDI: Creating Array [0] - 1296 x 45 = 58320 words. DDI: Creating Array [1] - 1296 x 63 = 81648 words. DDI: Creating Array [2] - 1296 x 28 = 36288 words. DDI: Creating Array [3] - 27 x 405 = 10935 words. DDI: Creating Array [4] - 27 x 252 = 6804 words. DDI: Creating Array [5] - 29 x 315 = 9135 words. DDI: Creating Array [6] - 29 x 196 = 5684 words. DDI: Creating Array [7] - 666 x 45 = 29970 words. DDI: Creating Array [8] - 666 x 28 = 18648 words. DDI: Creating Array [9] - 666 x 45 = 29970 words. DDI: Creating Array [10] - 666 x 28 = 18648 words. DDI: Creating Array [11] - 45 x 45 = 2025 words. DDI: Creating Array [12] - 28 x 45 = 1260 words. DDI: Creating Array [13] - 28 x 28 = 784 words. DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(SCF)= -94.0039683705 E(1)= 0.0 E(2)= -0.2276073971 E(MP2)= -94.2315757676 COMPUTING CONTRIBUTIONS TO THE 1-PARTICLE DENSITY MATRICES COMPUTING THREE-VIRTUAL CONTRIBUTIONS TO THE LAGRANGIAN FORMING ALL ALPHA BACK-TRANSFORMED AMPLITUDES FORMING ALL BETA BACK-TRANSFORMED AMPLITUDES FORMING MIXED SPIN BACK-TRANSFORMED AMPLITUDES COMPUTING (VV|VO) INTEGRAL CLASS SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS RESTORING (VO|VO) INTEGRAL CLASS SOLVING FOR Z-VECTOR DDI: Creating Array [11] - 119 x 50 = 5950 words. DDI: Creating Array [12] - 91 x 50 = 4550 words. DDI: Creating Array [13] - 119 x 50 = 5950 words. DDI: Creating Array [14] - 91 x 50 = 4550 words. ITERATION ALPHA ERROR BETA ERROR =============================================== 2 0.0002771324 0.0003540392 ..... INITIATING DIIS PROCEDURE ..... 3 0.0000842348 0.0001896608 4 0.0000794332 0.0000454785 5 0.0000189241 0.0000245458 6 0.0000064832 0.0000074968 7 0.0000027144 0.0000026145 8 0.0000007740 0.0000008364 9 0.0000002388 0.0000003011 10 0.0000000418 0.0000000376 11 0.0000000038 0.0000000065 12 0.0000000006 0.0000000009 13 0.0000000001 0.0000000002 14 0.0000000000 0.0000000000 CONVERGED - WAVEFUNCTIONS STATIONARY COMPUTING LAST CONTRIBUTIONS TO THE 1-PARTICLE DENSITY MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 1.9850 1.9785 1.9746 1.9746 1.9644 0.9938 0.9938 0.0241 0.0156 0.0156 0.0129 0.0094 0.0074 0.0074 0.0062 0.0046 0.0046 0.0042 0.0042 0.0030 0.0029 0.0029 0.0018 0.0016 0.0016 0.0013 0.0009 0.0009 0.0005 0.0005 0.0004 0.0002 0.0001 0.0000 THERE ARE 15.8649 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1351 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH MP2 ENERGY ..... CPU 0: STEP CPU TIME= 0.54 TOTAL CPU TIME= 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 90.41% ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION USING THE RESPONSE (OR RELAXED) DENSITY ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -186.9465520460 TWO ELECTRON ENERGY = 62.1981299112 NUCLEAR REPULSION ENERGY = 30.5168463672 ------------------ TOTAL ENERGY = -94.2315757676 ELECTRON-ELECTRON POTENTIAL ENERGY = 62.1981299112 NUCLEUS-ELECTRON POTENTIAL ENERGY = -281.0539042733 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.5168463672 ------------------ TOTAL POTENTIAL ENERGY = -188.3389279949 TOTAL KINETIC ENERGY = 94.1073522273 VIRIAL RATIO (V/T) = 2.0013200195 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 N 1.987938 1.907413 2 C -0.186668 -0.068180 3 H 0.066243 0.053521 4 H 0.066243 0.053521 5 H 0.066243 0.053725 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99639 1.98113 2 N 1 S 0.88431 0.61826 3 N 1 X 0.62636 0.60691 4 N 1 Y 0.62636 0.60691 5 N 1 Z 0.81771 0.76386 6 N 1 S 1.05121 0.54583 7 N 1 X 0.37898 0.40258 8 N 1 Y 0.37898 0.40257 9 N 1 Z 0.41065 0.54260 10 N 1 XX -0.00781 0.19661 11 N 1 YY -0.00781 0.19661 12 N 1 ZZ 0.01002 0.20917 13 N 1 XY 0.00298 0.00300 14 N 1 XZ 0.00714 0.01087 15 N 1 YZ 0.00714 0.01087 16 C 2 S 1.99634 1.98057 17 C 2 S 0.66682 0.36095 18 C 2 X 0.72585 0.64915 19 C 2 Y 0.72585 0.64950 20 C 2 Z 0.66215 0.60146 21 C 2 S 0.57822 0.32943 22 C 2 X 0.38757 0.48869 23 C 2 Y 0.38757 0.48938 24 C 2 Z 0.18211 0.34485 25 C 2 XX 0.01654 0.15588 26 C 2 YY 0.01654 0.15588 27 C 2 ZZ 0.01454 0.16058 28 C 2 XY 0.01085 0.01549 29 C 2 XZ 0.01292 0.02325 30 C 2 YZ 0.01292 0.02328 31 H 3 S 0.51073 0.47564 32 H 3 S 0.29614 0.34849 33 H 4 S 0.51073 0.47564 34 H 4 S 0.29614 0.34849 35 H 5 S 0.51073 0.47700 36 H 5 S 0.29614 0.34862 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.1071525 2 0.1748470 5.1438121 3 -0.0331369 0.3593798 0.5361678 4 -0.0331369 0.3593798 -0.0277699 0.5361678 5 -0.0331369 0.3593798 -0.0277699 -0.0277699 0.5361678 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.182589 -0.182589 7.097786 -0.097786 2 C 6.396798 -0.396798 6.428349 -0.428349 3 H 0.806871 0.193129 0.824125 0.175875 4 H 0.806871 0.193129 0.824125 0.175875 5 H 0.806871 0.193129 0.825616 0.174384 ------------------------------- 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 1.433 0.938 2 3 1.088 0.895 2 4 1.088 0.895 2 5 1.088 0.895 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.957 0.974 1.983 2 C 3.865 3.624 0.241 3 H 0.925 0.886 0.039 4 H 0.925 0.886 0.039 5 H 0.925 0.886 0.039 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 N 7.0 0.1796553 96.33202 96.15237 2 C 6.0 -0.0650139 58.99190 59.05692 3 H 1.0 0.0338528 0.22344 0.18959 4 H 1.0 0.0338528 0.22344 0.18959 5 H 1.0 0.0338528 0.22344 0.18959 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 2.098487 2.098487 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 90.54% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 89.33% COMPUTING 2-PARTICLE GRADIENT FORMING ALL ALPHA BACK-TRANSFORMED AMPLITUDES FORMING ALL BETA BACK-TRANSFORMED AMPLITUDES FORMING MIXED SPIN BACK-TRANSFORMED AMPLITUDES THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 20224 ..... DONE WITH MP2 GRADIENT ..... CPU 0: STEP CPU TIME= 0.63 TOTAL CPU TIME= 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 94.20% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 N 0.000000000 0.000000000 -0.000087849 2 C 0.000000000 0.000000000 0.006426458 3 H 0.003090183 -0.005352354 -0.002112869 4 H 0.003090183 0.005352354 -0.002112869 5 H -0.006180366 0.000000000 -0.002112869 MAXIMUM GRADIENT = 0.006426458 RMS GRADIENT = 0.003359469 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -94.2315757676 0.000000000E+00 0.000000000E+00-8.784943104E-05 0.000000000E+00 0.000000000E+00 6.426457738E-03 3.090183004E-03-5.352353967E-03-2.112869435E-03 3.090183004E-03 5.352353967E-03-2.112869435E-03-6.180366008E-03 0.000000000E+00-2.112869435E-03 0.000000000E+00 1.179376267E-14 2.098487211E+00 ..... END OF SINGLE POINT GRADIENT ..... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 94.20% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:25 2013 DDI: 2880024 bytes (2.7 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.262 + 0.45 = 1.308 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 66149 Jun 20 13:28 /mnt/disk2/nikita/scr/exam22.dat -rw-r--r-- 1 nikita 615 Jun 20 13:28 /mnt/disk2/nikita/scr/exam22.F05 -rw-r--r-- 1 nikita 720064 Jun 20 13:28 /mnt/disk2/nikita/scr/exam22.F08 -rw-r--r-- 1 nikita 2388560 Jun 20 13:28 /mnt/disk2/nikita/scr/exam22.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:28 EDT 2013 0.253u 0.140s 0:04.78 8.1% 0+0k 0+0io 0pf+0w