----- GAMESS execution script 'rungms' ----- This job is running on host scc-ad8 under operating system Linux at Mon Dec 16 15:48:55 EST 2019 SGE has assigned the following compute nodes to this run: scc-ad8 scc-ab8 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/md0 927499632 77908 880284140 1% /scratch GAMESS temporary binary files will be written to /scratch/1752208.1.a GAMESS supplementary output files will be written to /scratch/1752208.1.a/shwei_gamess/userscr Copying input file a_1.inp to your run's scratch directory... cp a_1.inp /scratch/1752208.1.a/a_1.F05 unset echo setenv OMPI_MCA_mpi_yield_when_idle 1 unset echo MPI kickoff will run GAMESS on 1 cores in 1 nodes. The binary to be executed is /share/pkg.7/gamess/2019-09-30-r2/install/gamess.01.x MPI will run 1 compute processes and 1 data servers, placing 1 of each process type onto each node. The scratch disk space on each node is /scratch/1752208.1.a, with free space Filesystem 1K-blocks Used Available Use% Mounted on /dev/md0 927499632 77912 880284136 1% /scratch mpirun -np 2 --npernode 2 --mca coll ^tuned /share/pkg.7/gamess/2019-09-30-r2/install/gamess.01.x ****************************************************** * GAMESS VERSION = 30 SEP 2019 (R2) * * 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, COLLEEN BERTONI, 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, EMILIE B GUIDEZ, ANASTASIA GUNINA, DAN KEMP, SAROM SOK LEANG, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, DAVID POOLE, SPENCER PRUITT, LUKE ROSKOP, TOSAPORN SATTASATHUCHANA, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, JORGE LUIS GALVEZ VALLEJO, 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: ANDREW SAND, PRACHI SHARMA, 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 A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: IGOR S. GERASIMOV JOHANNES KEPLER UNIVERSITY LINZ: CHRISTIAN FRIEDL EXECUTION OF GAMESS BEGUN Mon Dec 16 15:48:56 2019 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl units=angs local=boys runtyp=makefp INPUT CARD> mult=1 icharg=1.0 coord=unique icut=11 $end INPUT CARD> $system timlim=99999 mwords=200 $end INPUT CARD> $scf soscf=.f. dirscf=.t. diis=.t. CONV=1.0d-06 $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 $end INPUT CARD> $DAMP IFTTYP(1)=2,0 IFTFIX(1)=1,1 thrsh=500.0 $end INPUT CARD> $MAKEFP POL=.t. DISP=.f. CHTR=.f. EXREP=.f. $end INPUT CARD> $data INPUT CARD> a_1 INPUT CARD> C1 INPUT CARD> N1 7.0 47.770 56.590 22.570 INPUT CARD> H2 1.0 47.340 56.890 21.670 INPUT CARD> H3 1.0 47.860 57.400 23.210 INPUT CARD> H4 1.0 48.700 56.150 22.440 INPUT CARD> C5 6.0 46.760 55.600 23.160 INPUT CARD> H6 1.0 46.710 54.810 22.420 INPUT CARD> C7 6.0 47.290 54.940 24.440 INPUT CARD> H8 1.0 48.320 54.590 24.240 INPUT CARD> H9 1.0 47.340 55.720 25.230 INPUT CARD> H10 1.0 46.680 54.110 24.860 INPUT CARD> H000 1.0 45.741 55.947 23.236 INPUT CARD> $end 200000000 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 --------- a_1 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N1 7.0 90.2722104335 106.9395936452 42.6511155429 H2 1.0 89.4596282588 107.5065114415 40.9503621539 H3 1.0 90.4422857724 108.4702716952 43.8605401750 H4 1.0 92.0296556021 106.1081142106 42.4054511645 C5 6.0 88.3635871859 105.0687649173 43.7660538756 H6 1.0 88.2691008865 103.5758813870 42.3676566447 C7 6.0 89.3651419594 103.8215457654 46.1849031399 H8 1.0 91.3115597267 103.1601416697 45.8069579424 H9 1.0 89.4596282588 105.2955320359 47.6777866702 H10 1.0 88.2124091069 102.2530731956 46.9785880548 H000 1.0 86.4379564044 105.7244998351 43.9096730507 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N1 2 H2 3 H3 4 H4 5 C5 1 N1 0.0000000 1.0415853 * 1.0362432 * 1.0370149 * 1.5324164 * 2 H2 1.0415853 * 0.0000000 1.7035551 * 1.7291906 * 2.0544099 * 3 H3 1.0362432 * 1.7035551 * 0.0000000 1.6914491 * 2.1100948 * 4 H4 1.0370149 * 1.7291906 * 1.6914491 * 0.0000000 2.1411446 * 5 C5 1.5324164 * 2.0544099 * 2.1100948 * 2.1411446 * 0.0000000 6 H6 2.0771375 * 2.2990868 * 2.9418871 * 2.3991874 * 1.0836051 * 7 C7 2.5396456 * 3.3879050 2.8088076 * 2.7298718 * 1.5345683 * 8 H8 2.6629683 * 3.5854288 3.0279696 2.4120531 * 2.1494418 * 9 H9 2.8315014 * 3.7473324 2.6782830 * 3.1334645 2.1530676 * 10 H10 3.5471961 4.2825343 3.8651003 3.7547836 2.2619682 * 11 H000 2.2302121 * 2.4286634 * 2.5694447 * 3.0709129 1.0791413 * 6 H6 7 C7 8 H8 9 H9 10 H10 1 N1 2.0771375 * 2.5396456 * 2.6629683 * 2.8315014 * 3.5471961 2 H2 2.2990868 * 3.3879050 3.5854288 3.7473324 4.2825343 3 H3 2.9418871 * 2.8088076 * 3.0279696 2.6782830 * 3.8651003 4 H4 2.3991874 * 2.7298718 * 2.4120531 * 3.1334645 3.7547836 5 C5 1.0836051 * 1.5345683 * 2.1494418 * 2.1530676 * 2.2619682 * 6 H6 0.0000000 2.1056353 * 2.4398566 * 3.0201159 2.5386020 * 7 C7 2.1056353 * 0.0000000 1.1060741 * 1.1113055 * 1.1123848 * 8 H8 2.4398566 * 1.1060741 * 0.0000000 1.7937112 * 1.8178009 * 9 H9 3.0201159 1.1113055 * 1.7937112 * 0.0000000 1.7789323 * 10 H10 2.5386020 * 1.1123848 * 1.8178009 * 1.7789323 * 0.0000000 11 H000 1.7022297 * 2.2052360 * 3.0823215 2.5660019 * 2.6255792 * 11 H000 1 N1 2.2302121 * 2 H2 2.4286634 * 3 H3 2.5694447 * 4 H4 3.0709129 5 C5 1.0791413 * 6 H6 1.7022297 * 7 C7 2.2052360 * 8 H8 3.0823215 9 H9 2.5660019 * 10 H10 2.6255792 * 11 H000 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) N1 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 H2 5 S 12 18.7311370 0.033494604338 5 S 13 2.8253944 0.234726953484 5 S 14 0.6401217 0.813757326146 6 S 15 0.1612778 1.000000000000 H3 7 S 16 18.7311370 0.033494604338 7 S 17 2.8253944 0.234726953484 7 S 18 0.6401217 0.813757326146 8 S 19 0.1612778 1.000000000000 H4 9 S 20 18.7311370 0.033494604338 9 S 21 2.8253944 0.234726953484 9 S 22 0.6401217 0.813757326146 10 S 23 0.1612778 1.000000000000 C5 11 S 24 3047.5248800 0.001834737132 11 S 25 457.3695180 0.014037322813 11 S 26 103.9486850 0.068842622264 11 S 27 29.2101553 0.232184443216 11 S 28 9.2866630 0.467941348435 11 S 29 3.1639270 0.362311985337 12 L 30 7.8682723 -0.119332419775 0.068999066591 12 L 31 1.8812885 -0.160854151696 0.316423960957 12 L 32 0.5442493 1.143456437840 0.744308290898 13 L 33 0.1687145 1.000000000000 1.000000000000 14 D 34 0.8000000 1.000000000000 H6 15 S 35 18.7311370 0.033494604338 15 S 36 2.8253944 0.234726953484 15 S 37 0.6401217 0.813757326146 16 S 38 0.1612778 1.000000000000 C7 17 S 39 3047.5248800 0.001834737132 17 S 40 457.3695180 0.014037322813 17 S 41 103.9486850 0.068842622264 17 S 42 29.2101553 0.232184443216 17 S 43 9.2866630 0.467941348435 17 S 44 3.1639270 0.362311985337 18 L 45 7.8682723 -0.119332419775 0.068999066591 18 L 46 1.8812885 -0.160854151696 0.316423960957 18 L 47 0.5442493 1.143456437840 0.744308290898 19 L 48 0.1687145 1.000000000000 1.000000000000 20 D 49 0.8000000 1.000000000000 H8 21 S 50 18.7311370 0.033494604338 21 S 51 2.8253944 0.234726953484 21 S 52 0.6401217 0.813757326146 22 S 53 0.1612778 1.000000000000 H9 23 S 54 18.7311370 0.033494604338 23 S 55 2.8253944 0.234726953484 23 S 56 0.6401217 0.813757326146 24 S 57 0.1612778 1.000000000000 H10 25 S 58 18.7311370 0.033494604338 25 S 59 2.8253944 0.234726953484 25 S 60 0.6401217 0.813757326146 26 S 61 0.1612778 1.000000000000 H000 27 S 62 18.7311370 0.033494604338 27 S 63 2.8253944 0.234726953484 27 S 64 0.6401217 0.813757326146 28 S 65 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 28 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 61 NUMBER OF ELECTRONS = 26 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 13 NUMBER OF OCCUPIED ORBITALS (BETA ) = 13 TOTAL NUMBER OF ATOMS = 11 THE NUCLEAR REPULSION ENERGY IS 89.0626385516 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=MAKEFP 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 =BOYS 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 = 11 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 200000000 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= 200000000 WORDS. TIMLIM= 99999.00 MINUTES, OR 69.4 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 INPUT FOR POTENTIAL-DERIVED CHARGES ----------------------------------- VDWSCL= 0.00 RMAX= 3.00 DELR= 0.80 VDWINC= 0.10 PTDENS= 0.28 LAYER = 25 NFREQ= 30 MAXPDC= 100000 CONSTR=CHARGE UNITS=ANGS PTSEL=GEODESIC CENTER= 0.0000 0.0000 0.0000 DPOLE = 0.0000 0.0000 0.0000 QPOLE = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ---------------- 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 61 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ----------------------------- LOCALIZATION INPUT PARAMETERS ----------------------------- LOCAL=BOYS NOUTA= 3 PRTLOC= F NOUTB= 0 MAXLOC= 250 CVGLOC=1.00E-06 FCORE= T SYMLOC= F MOIDON= F EDCOMP= F DIPDCM= F NPROT= 0 QADDCM= F DEPRNT= F POLNUM= F ORIENT= F POLDYN= T VMTOL=1.50E-01 NPRDTL= 2 IBOYAL= 1 MOOUTA = 1 2 3 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 61 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% -------------- MAKEFP OPTIONS -------------- FRAG=FRAGNAME SCREEN= T POL = T EXREP = F DISP = F CHTR = F CTVVO = ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... 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% ------------- 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 37130 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 13 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 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 18=A 19=A 20=A 21=A 22=A 23=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% ---------------------- 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 ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 89.0626385516 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-06 MEMORY REQUIRED FOR RHF ITERS= 73774 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 1890 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -134.0896488785 -134.0896488785 0.270761498 0.631889141 1761436 1925 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -134.5306285129 -0.4409796344 0.201146296 0.126554165 1760606 2184 3 2 0 -134.5828497800 -0.0522212671 0.060816263 0.065654629 1758765 2622 4 3 0 -134.6006915036 -0.0178417236 0.009223346 0.004137924 1755948 3316 5 4 0 -134.6009394230 -0.0002479194 0.001726481 0.001266712 1750442 4062 6 5 0 -134.6009551402 -0.0000157172 0.000498173 0.000262759 1738814 5497 7 6 0 -134.6009561020 -0.0000009618 0.000102586 0.000043015 1726337 6873 8 7 0 -134.6009561415 -0.0000000395 0.000015292 0.000008568 1705059 8865 9 8 0 -134.6009561427 -0.0000000012 0.000004503 0.000002673 1667516 12208 10 9 0 -134.6009561428 -0.0000000001 0.000001034 0.000000590 1642537 14497 11 10 0 -134.6009561428 -0.0000000000 0.000000173 0.000000138 1600871 18072 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -134.6009561428 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.9153 -11.4879 -11.4125 -1.5125 -1.2201 A A A A A 1 N 1 S 0.994963 -0.000174 -0.000050 -0.194269 0.050730 2 N 1 S 0.025125 0.000161 -0.000236 0.414250 -0.109624 3 N 1 X 0.000040 -0.000002 -0.000003 -0.005552 -0.083524 4 N 1 Y 0.000084 -0.000014 0.000072 -0.002441 -0.099537 5 N 1 Z -0.000042 0.000044 -0.000111 0.002556 0.062913 6 N 1 S -0.002211 0.002652 0.000860 0.428126 -0.158686 7 N 1 X 0.000258 -0.000627 0.000084 -0.002244 -0.039482 8 N 1 Y 0.000245 -0.000820 -0.000263 0.000011 -0.047992 9 N 1 Z -0.000139 0.000365 0.000453 0.000472 0.030061 10 N 1 XX -0.003491 -0.000380 -0.000117 0.013782 -0.001229 11 N 1 YY -0.003494 -0.000320 -0.000112 0.011048 0.000078 12 N 1 ZZ -0.003461 -0.000152 -0.000106 0.013095 -0.005338 13 N 1 XY -0.000066 -0.000386 0.000020 -0.003380 0.010113 14 N 1 XZ 0.000037 0.000202 -0.000003 0.002917 -0.006946 15 N 1 YZ 0.000044 0.000208 -0.000052 0.002643 -0.006984 16 H 2 S 0.000332 -0.000081 0.000029 0.108492 -0.055909 17 H 2 S 0.000350 0.000140 0.000291 -0.007512 -0.005399 18 H 3 S 0.000321 -0.000094 -0.000093 0.108932 -0.054304 19 H 3 S 0.000350 0.000314 -0.000149 -0.007510 -0.004457 20 H 4 S 0.000318 -0.000105 -0.000091 0.108568 -0.051936 21 H 4 S 0.000342 0.000146 -0.000219 -0.006998 -0.002924 22 C 5 S -0.000027 0.995839 -0.003990 -0.064289 -0.143991 23 C 5 S 0.000023 0.028085 0.000122 0.117299 0.274378 24 C 5 X 0.000176 0.000702 -0.000016 0.049732 -0.000448 25 C 5 Y 0.000206 0.000618 -0.000009 0.044913 -0.054878 26 C 5 Z -0.000110 -0.000441 0.000004 -0.028598 0.053063 27 C 5 S 0.001308 -0.015575 0.003130 0.056065 0.255719 28 C 5 X 0.000444 -0.001166 0.000248 0.001417 0.002017 29 C 5 Y 0.000212 0.000528 -0.000831 0.003152 -0.012143 30 C 5 Z -0.000179 -0.000108 0.001489 -0.003948 0.003835 31 C 5 XX -0.000036 -0.001593 -0.000189 0.007566 0.004693 32 C 5 YY -0.000035 -0.001683 -0.000210 0.006693 0.001468 33 C 5 ZZ -0.000066 -0.001659 -0.000420 0.000603 0.009420 34 C 5 XY 0.000065 -0.000130 0.000032 0.011148 -0.007285 35 C 5 XZ -0.000022 -0.000017 -0.000160 -0.006634 0.005930 36 C 5 YZ -0.000034 0.000071 0.000210 -0.005931 0.000514 37 H 6 S -0.000089 0.000336 -0.000120 0.027835 0.094498 38 H 6 S -0.000156 0.002868 0.000114 0.001894 0.010159 39 C 7 S -0.000008 0.003701 0.995754 -0.015434 -0.131736 40 C 7 S -0.000003 0.000060 0.028196 0.029140 0.243346 41 C 7 X -0.000010 -0.000043 -0.000024 -0.001631 -0.019420 42 C 7 Y -0.000045 0.000033 0.000291 0.011497 0.030624 43 C 7 Z 0.000042 -0.000080 -0.000375 -0.017149 -0.056641 44 C 7 S -0.000093 0.004088 -0.014426 0.015736 0.221500 45 C 7 X 0.000022 -0.000458 0.000022 -0.001743 -0.000381 46 C 7 Y 0.000000 0.000872 -0.000698 0.001811 0.008042 47 C 7 Z 0.000124 -0.001772 0.000629 -0.003840 -0.009729 48 C 7 XX -0.000012 -0.000176 -0.001801 0.000129 0.004287 49 C 7 YY -0.000036 -0.000199 -0.001784 0.000903 0.005143 50 C 7 ZZ -0.000050 -0.000287 -0.001818 0.003363 0.010201 51 C 7 XY 0.000005 0.000037 0.000039 -0.000878 -0.001591 52 C 7 XZ 0.000012 -0.000098 -0.000045 0.001096 0.002118 53 C 7 YZ 0.000012 0.000111 -0.000019 -0.002277 -0.004810 54 H 8 S 0.000003 -0.000172 0.000146 0.007701 0.075208 55 H 8 S -0.000054 -0.000028 0.002525 0.003731 0.010033 56 H 9 S 0.000005 -0.000177 0.000186 0.006467 0.072661 57 H 9 S -0.000098 0.000112 0.002561 0.002444 0.009383 58 H 10 S -0.000004 -0.000101 0.000105 0.003948 0.069303 59 H 10 S 0.000051 -0.000000 0.002162 -0.000700 0.010261 60 H 11 S -0.000050 0.000131 -0.000148 0.023648 0.090414 61 H 11 S -0.000035 0.002247 -0.000038 0.001096 0.013565 6 7 8 9 10 -1.0605 -0.9788 -0.9660 -0.8628 -0.7998 A A A A A 1 N 1 S -0.015846 0.000434 0.002910 0.016811 -0.005743 2 N 1 S 0.035040 -0.001990 -0.004815 -0.036124 0.013118 3 N 1 X 0.212809 -0.258258 0.191713 0.310642 0.025691 4 N 1 Y 0.099357 0.369202 -0.056442 0.243552 -0.170609 5 N 1 Z 0.041031 0.166797 0.434037 -0.124500 -0.052307 6 N 1 S 0.058238 0.003501 -0.020064 -0.088704 0.037268 7 N 1 X 0.125567 -0.172749 0.134223 0.229211 0.019680 8 N 1 Y 0.055327 0.242324 -0.032806 0.175204 -0.134024 9 N 1 Z 0.031621 0.110074 0.285495 -0.091969 -0.035349 10 N 1 XX 0.000311 -0.024100 0.005749 0.005206 0.014900 11 N 1 YY 0.002536 0.010099 0.012864 0.000340 -0.013685 12 N 1 ZZ -0.000417 0.014424 -0.019459 0.000191 -0.001301 13 N 1 XY -0.011459 0.014670 0.004855 -0.012905 -0.006510 14 N 1 XZ 0.000412 0.007120 -0.017869 0.005244 -0.008186 15 N 1 YZ 0.010121 0.012548 0.020744 0.012387 -0.009100 16 H 2 S -0.032651 0.034038 -0.253461 0.019653 -0.003230 17 H 2 S -0.001136 0.008360 -0.068851 0.010427 -0.000641 18 H 3 S 0.072553 0.194188 0.125611 0.069328 -0.097669 19 H 3 S 0.014367 0.049040 0.031843 0.029867 -0.049694 20 H 4 S 0.083457 -0.217537 0.071183 0.096626 0.070000 21 H 4 S 0.017757 -0.053763 0.016463 0.036953 0.033208 22 C 5 S 0.098143 0.002496 -0.033402 -0.031537 0.000104 23 C 5 S -0.187506 -0.003130 0.062520 0.058885 0.005802 24 C 5 X 0.078336 -0.071227 0.032825 -0.299036 -0.140630 25 C 5 Y -0.042959 0.094671 0.030661 -0.153132 0.283831 26 C 5 Z 0.144801 0.066597 0.031046 0.051710 0.160164 27 C 5 S -0.225106 -0.014858 0.101256 0.179668 -0.032617 28 C 5 X 0.032878 -0.022011 0.015644 -0.109154 -0.111059 29 C 5 Y -0.006281 0.028008 0.010027 -0.024755 0.165925 30 C 5 Z 0.045082 0.023877 0.014831 -0.004205 0.098922 31 C 5 XX -0.007534 -0.000100 0.008671 0.004019 0.021921 32 C 5 YY -0.005638 0.004962 0.000488 -0.004848 -0.012348 33 C 5 ZZ 0.003712 -0.004845 -0.007892 0.002458 -0.008987 34 C 5 XY -0.000558 -0.000988 0.005055 -0.026780 -0.003382 35 C 5 XZ 0.008880 0.004059 0.001300 0.008513 -0.005523 36 C 5 YZ -0.008655 -0.005264 0.004879 0.016749 -0.015806 37 H 6 S -0.105116 -0.059624 0.001810 0.081717 -0.189637 38 H 6 S -0.028356 -0.023957 -0.001402 0.041630 -0.108542 39 C 7 S -0.129638 -0.012244 0.052916 0.008248 -0.001268 40 C 7 S 0.240080 0.021908 -0.089732 -0.014370 0.000245 41 C 7 X 0.039619 -0.019230 -0.005259 -0.126969 -0.094829 42 C 7 Y -0.019477 0.016860 0.053508 -0.036962 0.175834 43 C 7 Z 0.062803 0.033366 -0.066695 -0.016509 0.155569 44 C 7 S 0.284943 0.032864 -0.155581 -0.029809 0.026316 45 C 7 X 0.012971 -0.005250 -0.009371 -0.057907 -0.036058 46 C 7 Y 0.004233 0.010399 -0.000972 -0.026972 0.083764 47 C 7 Z 0.009229 0.012031 -0.007217 -0.002611 0.058694 48 C 7 XX 0.008429 -0.000715 -0.003513 -0.001597 -0.011862 49 C 7 YY 0.008131 0.003947 -0.003071 -0.000532 0.011612 50 C 7 ZZ -0.001497 -0.001714 0.002425 0.001101 0.000952 51 C 7 XY 0.003563 0.000319 -0.003224 0.003196 0.001843 52 C 7 XZ -0.008038 0.000632 0.004734 0.006554 0.004452 53 C 7 YZ 0.005735 0.000938 -0.003577 -0.003856 0.007807 54 H 8 S 0.108656 -0.008268 -0.041951 -0.064984 -0.103259 55 H 8 S 0.035483 -0.010423 -0.010750 -0.034615 -0.073973 56 H 9 S 0.106116 0.027119 -0.042185 -0.030634 0.136944 57 H 9 S 0.031599 0.012210 -0.009334 -0.014132 0.090352 58 H 10 S 0.098450 0.014153 -0.068508 0.041612 -0.012162 59 H 10 S 0.031489 0.006875 -0.036355 0.019444 -0.005545 60 H 11 S -0.109756 0.050353 0.019318 0.158760 0.149366 61 H 11 S -0.028911 0.024633 0.006189 0.074294 0.077305 11 12 13 14 15 -0.7340 -0.7083 -0.6826 -0.0368 0.0384 A A A A A 1 N 1 S 0.015506 0.010382 0.007392 -0.120509 -0.001504 2 N 1 S -0.033205 -0.021004 -0.014066 0.168647 -0.003679 3 N 1 X 0.038433 0.057544 0.026149 0.064665 0.239652 4 N 1 Y 0.116333 0.022240 0.059577 0.066337 -0.149362 5 N 1 Z -0.145321 0.000843 0.024150 -0.048925 0.150044 6 N 1 S -0.080156 -0.062965 -0.054027 1.711648 0.046080 7 N 1 X 0.032273 0.048625 0.030399 0.180622 0.725275 8 N 1 Y 0.098719 0.017951 0.045887 0.194007 -0.455668 9 N 1 Z -0.117617 0.005654 0.008329 -0.116063 0.493501 10 N 1 XX -0.007774 0.008194 -0.004084 -0.023569 -0.012220 11 N 1 YY -0.001812 -0.002046 0.008478 -0.022696 -0.001843 12 N 1 ZZ 0.012617 -0.004260 -0.001998 -0.026977 0.010654 13 N 1 XY -0.005791 -0.001752 0.004835 0.004152 0.002890 14 N 1 XZ 0.004749 0.000132 0.004899 -0.000535 0.009701 15 N 1 YZ -0.009139 0.004884 0.008517 -0.000222 -0.005656 16 H 2 S 0.083086 -0.019023 -0.016125 -0.061129 0.099790 17 H 2 S 0.054459 -0.012605 -0.013591 -0.839847 1.320995 18 H 3 S -0.011371 0.007616 0.047401 -0.049581 0.000202 19 H 3 S -0.007837 0.007908 0.056794 -0.793202 0.004924 20 H 4 S -0.011788 0.029259 -0.015637 -0.060959 -0.092440 21 H 4 S -0.004718 0.040787 -0.023424 -0.846028 -1.269038 22 C 5 S -0.026517 0.008364 0.005572 -0.020298 0.024072 23 C 5 S 0.054062 -0.023392 -0.018700 0.013825 -0.012398 24 C 5 X 0.090262 -0.214147 0.030597 -0.067301 0.048736 25 C 5 Y -0.108175 0.118644 -0.157149 -0.066680 -0.039001 26 C 5 Z 0.262960 -0.155113 -0.230999 -0.010878 0.011297 27 C 5 S 0.111116 -0.022663 0.001588 0.424743 -0.407734 28 C 5 X 0.074663 -0.126035 0.029580 -0.182455 -0.019657 29 C 5 Y -0.049939 0.082477 -0.086588 -0.250834 -0.052474 30 C 5 Z 0.141807 -0.108550 -0.147313 -0.022769 -0.141387 31 C 5 XX -0.004690 0.018601 -0.016723 0.001497 0.015245 32 C 5 YY -0.008603 -0.002825 0.002347 -0.003420 -0.008421 33 C 5 ZZ 0.009851 -0.014900 0.015103 -0.004866 -0.000436 34 C 5 XY -0.010616 -0.012315 0.008356 0.004986 0.002051 35 C 5 XZ 0.015788 0.000558 0.000386 -0.001678 0.006989 36 C 5 YZ -0.004365 0.010747 0.026648 -0.003538 0.003536 37 H 6 S -0.040397 0.010597 0.187648 0.000860 -0.014896 38 H 6 S -0.034346 0.004416 0.166505 -0.329448 -0.034641 39 C 7 S 0.003501 0.005583 0.005790 -0.024489 -0.020355 40 C 7 S -0.006367 -0.019076 -0.016147 0.029772 -0.005655 41 C 7 X 0.102404 0.389813 0.000809 0.050488 0.072902 42 C 7 Y 0.294514 -0.028992 0.257711 0.004334 -0.015253 43 C 7 Z -0.263437 0.071040 0.257581 0.022028 -0.009591 44 C 7 S -0.053570 0.020902 -0.005707 0.276301 0.485017 45 C 7 X 0.089260 0.221295 -0.002834 0.137105 0.274589 46 C 7 Y 0.166029 0.014381 0.172654 -0.039010 0.077876 47 C 7 Z -0.119153 -0.002068 0.145066 0.155819 -0.084420 48 C 7 XX -0.005890 0.023521 -0.018803 0.001508 -0.004065 49 C 7 YY -0.012072 -0.008650 0.008018 -0.006281 -0.000190 50 C 7 ZZ 0.011850 -0.012496 0.012016 -0.000108 -0.001519 51 C 7 XY -0.021660 -0.016739 0.004245 -0.005350 0.003723 52 C 7 XZ 0.013233 -0.008979 0.004873 0.004678 -0.001845 53 C 7 YZ 0.000277 0.017215 0.029600 0.005640 -0.006497 54 H 8 S 0.023121 0.240738 -0.098859 0.023367 -0.014547 55 H 8 S 0.008365 0.199830 -0.085589 -0.181736 -0.467853 56 H 9 S 0.009227 0.027202 0.248851 0.022478 -0.017370 57 H 9 S -0.001218 0.023813 0.211293 -0.148320 -0.134993 58 H 10 S -0.238720 -0.118277 -0.077129 -0.040631 0.015981 59 H 10 S -0.148232 -0.073849 -0.056192 -0.185495 0.124398 60 H 11 S -0.035716 0.148689 -0.084221 0.025136 0.029847 61 H 11 S -0.020070 0.113292 -0.076838 -0.176133 0.356455 16 17 18 19 20 0.0442 0.0672 0.1114 0.1277 0.1330 A A A A A 1 N 1 S 0.003572 0.064670 0.007697 0.002369 -0.020034 2 N 1 S 0.002869 -0.083384 -0.032946 0.005224 0.035619 3 N 1 X 0.027970 0.095632 0.163284 -0.033496 -0.033621 4 N 1 Y -0.206501 0.071770 0.118402 0.069025 -0.160061 5 N 1 Z -0.260806 -0.055447 -0.123115 -0.038158 0.053516 6 N 1 S -0.100934 -0.972583 0.014291 -0.129656 0.281152 7 N 1 X 0.080696 0.428926 0.467497 -0.170766 -0.087905 8 N 1 Y -0.593030 0.347635 0.200200 0.274833 -0.629577 9 N 1 Z -0.808054 -0.213207 -0.437617 -0.220093 0.082640 10 N 1 XX -0.007005 0.026884 -0.001930 0.002956 0.005207 11 N 1 YY 0.010866 0.011224 -0.013576 0.008238 -0.015820 12 N 1 ZZ 0.001565 0.000508 0.006051 -0.008730 0.005632 13 N 1 XY 0.005712 0.017841 0.009034 -0.005114 -0.010072 14 N 1 XZ -0.001348 -0.011635 -0.023294 -0.003711 0.000433 15 N 1 YZ 0.011408 -0.003263 -0.009981 0.009351 0.020984 16 H 2 S -0.058668 -0.032589 -0.034194 -0.079495 0.000654 17 H 2 S -0.751756 0.096492 -0.306090 -0.499460 0.186935 18 H 3 S 0.114288 0.004331 -0.039875 0.018966 0.059251 19 H 3 S 1.587908 0.186575 -0.121038 -0.086949 0.426844 20 H 4 S -0.055646 0.026605 -0.035339 0.039040 0.012487 21 H 4 S -0.709964 0.134880 -0.490457 0.338843 -0.242425 22 C 5 S -0.003727 -0.118239 -0.024240 0.085072 0.046929 23 C 5 S -0.009996 0.125708 0.045549 -0.071451 -0.037603 24 C 5 X 0.014962 0.034296 0.093589 0.160726 -0.245194 25 C 5 Y -0.040438 0.131036 0.289428 0.043469 0.058863 26 C 5 Z -0.034888 -0.123605 0.118839 -0.028409 0.139282 27 C 5 S 0.114598 1.962506 0.103224 -1.704171 -0.740539 28 C 5 X 0.111637 -0.055600 0.240988 0.763283 -0.960957 29 C 5 Y -0.051880 0.360282 1.099766 0.399277 0.476406 30 C 5 Z 0.071160 -0.576559 0.694828 -0.301141 0.436162 31 C 5 XX 0.002111 -0.006278 -0.005583 0.002690 -0.013385 32 C 5 YY -0.006568 -0.003050 0.007086 0.004998 0.002805 33 C 5 ZZ 0.000859 0.008354 0.004461 0.004039 0.009574 34 C 5 XY -0.005107 -0.006436 -0.005872 -0.008113 0.013055 35 C 5 XZ -0.010339 0.009182 0.007274 0.003181 -0.006929 36 C 5 YZ -0.003338 -0.002756 0.021723 -0.005808 -0.002978 37 H 6 S -0.025968 -0.000629 0.084504 -0.001434 0.026420 38 H 6 S -0.243917 -0.862171 1.582410 0.706251 1.115278 39 C 7 S 0.007431 -0.065953 0.048321 -0.110957 -0.068442 40 C 7 S 0.006590 0.070675 -0.046455 0.082842 0.048566 41 C 7 X 0.028041 0.051273 0.098785 0.057896 -0.117634 42 C 7 Y -0.062511 -0.017101 0.042992 -0.003798 -0.035899 43 C 7 Z -0.050885 0.051506 0.010318 -0.000209 0.088341 44 C 7 S -0.234484 1.155638 -0.756739 1.984060 1.273237 45 C 7 X 0.068117 0.296348 0.344971 -0.044348 -0.374510 46 C 7 Y -0.238395 -0.068595 -0.101748 -0.075127 -0.161803 47 C 7 Z -0.126665 0.308610 -0.092610 -0.104098 0.143553 48 C 7 XX 0.003047 -0.010030 -0.006133 -0.011846 0.009638 49 C 7 YY 0.000454 0.001841 0.018257 -0.002895 -0.001423 50 C 7 ZZ -0.001515 -0.001013 -0.007420 -0.000229 -0.015904 51 C 7 XY -0.002596 0.002399 -0.003244 0.002616 -0.012837 52 C 7 XZ 0.001286 -0.001976 -0.005066 -0.008196 0.010528 53 C 7 YZ 0.002631 -0.012679 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0.027689 0.104828 14 N 1 XZ 0.003570 0.254029 0.343979 -0.006489 -0.064510 15 N 1 YZ 0.513743 0.278600 0.249118 -0.017098 -0.045155 16 H 2 S 0.225473 -0.042750 -0.158529 0.084523 0.008516 17 H 2 S -0.030334 0.087144 -0.117396 -0.519228 0.081761 18 H 3 S -0.180472 -0.147442 -0.016258 0.091932 0.022333 19 H 3 S -0.036477 -0.025475 -0.002469 -0.539912 0.127069 20 H 4 S -0.228861 -0.041112 -0.048663 0.099853 0.022370 21 H 4 S 0.015856 -0.038641 -0.013635 -0.541354 0.158861 22 C 5 S -0.032546 -0.087505 0.016181 -0.101830 -0.319793 23 C 5 S 0.027108 0.049420 -0.003555 0.700259 1.791332 24 C 5 X 0.066151 0.277506 0.053945 0.041421 -0.008737 25 C 5 Y 0.127414 0.123698 0.287351 0.028073 -0.024159 26 C 5 Z 0.023205 0.068978 -0.341520 -0.011315 0.055632 27 C 5 S 0.643343 1.862523 -0.258940 -0.451128 1.621113 28 C 5 X 0.313182 0.626908 0.139599 -0.251065 0.109841 29 C 5 Y 0.222289 0.258053 0.651329 -0.161708 0.008985 30 C 5 Z 0.201436 0.039540 -0.850200 0.120968 -0.157212 31 C 5 XX 0.650224 -0.298600 0.348693 -0.331975 -1.246090 32 C 5 YY -0.412641 0.005887 0.244620 -0.335163 -1.226482 33 C 5 ZZ -0.293562 0.110307 -0.542027 -0.413481 -1.104026 34 C 5 XY 0.082601 0.425483 0.569298 0.144153 -0.064407 35 C 5 XZ 0.196573 -0.171792 -0.588243 -0.078977 0.101374 36 C 5 YZ -0.247898 -0.836307 0.251937 -0.077934 -0.043248 37 H 6 S 0.352529 0.205982 -0.049109 0.102675 0.060389 38 H 6 S -0.048823 -0.156125 -0.037013 -0.028869 -0.411605 39 C 7 S 0.014847 0.031327 -0.064700 -0.032460 -0.366395 40 C 7 S -0.011907 -0.047124 -0.017012 0.321738 2.165020 41 C 7 X 0.026091 0.073310 -0.124756 -0.002076 -0.017135 42 C 7 Y 0.017544 -0.089857 0.105399 0.046994 -0.010204 43 C 7 Z 0.058727 0.172536 -0.243907 -0.053025 -0.008906 44 C 7 S -0.367423 -0.691420 1.195813 -0.009813 1.439783 45 C 7 X 0.142602 0.069096 -0.272075 -0.053521 0.085536 46 C 7 Y -0.006655 -0.217877 0.368095 -0.068392 -0.008658 47 C 7 Z 0.114803 0.413528 -0.624039 -0.011229 0.162572 48 C 7 XX 0.190541 0.025695 -0.340182 -0.165176 -1.398410 49 C 7 YY -0.126439 0.282795 -0.180405 -0.142510 -1.401825 50 C 7 ZZ -0.003809 -0.227033 0.391940 -0.080116 -1.344129 51 C 7 XY -0.344297 0.258438 -0.166182 -0.043251 -0.020120 52 C 7 XZ 0.257170 -0.432955 0.368639 0.033524 0.049687 53 C 7 YZ 0.588646 0.160960 -0.548487 -0.009470 -0.049642 54 H 8 S -0.160609 0.006666 0.094409 0.026151 0.105006 55 H 8 S 0.036975 0.024005 -0.036161 0.045701 -0.396434 56 H 9 S -0.246225 -0.051517 0.077687 0.014448 0.103944 57 H 9 S 0.063501 -0.010354 -0.068075 0.064149 -0.419485 58 H 10 S 0.415775 -0.199641 0.001688 0.044284 0.104567 59 H 10 S -0.070913 0.076985 0.078138 -0.093163 -0.324426 60 H 11 S -0.320893 0.183850 -0.040820 0.091891 0.102331 61 H 11 S 0.173518 -0.084183 0.003128 -0.071515 -0.323489 61 4.6071 A 1 N 1 S 0.052259 2 N 1 S -0.136639 3 N 1 X -0.040815 4 N 1 Y -0.028801 5 N 1 Z 0.004541 6 N 1 S -0.705169 7 N 1 X 0.087089 8 N 1 Y 0.071045 9 N 1 Z 0.004223 10 N 1 XX 0.236037 11 N 1 YY 0.212246 12 N 1 ZZ 0.174379 13 N 1 XY 0.119212 14 N 1 XZ -0.058148 15 N 1 YZ -0.082281 16 H 2 S 0.005826 17 H 2 S 0.087456 18 H 3 S 0.015335 19 H 3 S 0.006239 20 H 4 S 0.010717 21 H 4 S 0.017019 22 C 5 S -0.370433 23 C 5 S 2.106346 24 C 5 X -0.068919 25 C 5 Y 0.036481 26 C 5 Z -0.071994 27 C 5 S 2.598294 28 C 5 X 0.113637 29 C 5 Y -0.210779 30 C 5 Z 0.145144 31 C 5 XX -1.448154 32 C 5 YY -1.452271 33 C 5 ZZ -1.549296 34 C 5 XY -0.000827 35 C 5 XZ -0.054618 36 C 5 YZ 0.135846 37 H 6 S 0.012875 38 H 6 S -0.463788 39 C 7 S 0.329207 40 C 7 S -1.910491 41 C 7 X -0.034865 42 C 7 Y 0.050909 43 C 7 Z -0.088006 44 C 7 S -2.317415 45 C 7 X 0.058362 46 C 7 Y -0.144108 47 C 7 Z 0.236870 48 C 7 XX 1.261158 49 C 7 YY 1.273526 50 C 7 ZZ 1.398328 51 C 7 XY -0.041591 52 C 7 XZ 0.096211 53 C 7 YZ -0.117851 54 H 8 S -0.027008 55 H 8 S 0.344644 56 H 9 S -0.016183 57 H 9 S 0.328034 58 H 10 S -0.041361 59 H 10 S 0.325969 60 H 11 S 0.053237 61 H 11 S -0.402197 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.78 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 99.46% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -350.6451752412 TWO ELECTRON ENERGY = 126.9815805468 NUCLEAR REPULSION ENERGY = 89.0626385516 ------------------ TOTAL ENERGY = -134.6009561428 ELECTRON-ELECTRON POTENTIAL ENERGY = 126.9815805468 NUCLEUS-ELECTRON POTENTIAL ENERGY = -484.7961391742 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 89.0626385516 ------------------ TOTAL POTENTIAL ENERGY = -268.7519200758 TOTAL KINETIC ENERGY = 134.1509639330 VIRIAL RATIO (V/T) = 2.0033543718 --------------------------------------- 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 1.999562 0.000427 0.000013 1.556514 0.226734 2 0.000081 0.000005 0.000000 0.075366 0.019073 3 0.000081 0.000010 -0.000001 0.076023 0.017866 4 0.000079 0.000004 -0.000001 0.075782 0.015831 5 0.000206 1.997591 0.000710 0.186316 0.778311 6 -0.000004 0.000598 0.000004 0.007060 0.067834 7 -0.000003 0.000900 1.997846 0.016043 0.678635 8 -0.000000 -0.000001 0.000500 0.001376 0.046489 9 -0.000000 0.000003 0.000507 0.000823 0.043718 10 0.000000 -0.000000 0.000424 0.000047 0.040554 11 -0.000001 0.000461 -0.000001 0.004650 0.064957 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.359465 1.305226 1.255230 0.843183 0.131408 2 0.006129 0.006735 0.370560 0.003182 0.000070 3 0.031614 0.218969 0.090114 0.028013 0.048941 4 0.042497 0.272301 0.028438 0.051980 0.023292 5 0.489122 0.118981 0.055825 0.655756 0.764914 6 0.082530 0.027666 0.000083 0.052578 0.255074 7 0.618026 0.019593 0.128637 0.127168 0.389423 8 0.102157 0.001555 0.013124 0.032697 0.085266 9 0.095576 0.006972 0.012961 0.007012 0.150607 10 0.083527 0.001784 0.042574 0.013466 0.001010 11 0.089358 0.020219 0.002454 0.184964 0.149997 11 12 13 2.000000 2.000000 2.000000 1 0.146694 0.014307 0.017640 2 0.037687 0.000982 0.000709 3 0.000092 0.000830 0.016560 4 0.000291 0.010503 0.001266 5 0.438867 0.394429 0.358070 6 0.012653 0.000861 0.240938 7 0.930966 0.872379 0.733126 8 0.002898 0.452818 0.070262 9 0.000477 0.007038 0.472871 10 0.420886 0.096010 0.041445 11 0.008489 0.149842 0.047114 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.99540 1.97764 2 N 1 S 0.76142 0.50652 3 N 1 X 0.82860 0.76961 4 N 1 Y 0.84106 0.78490 5 N 1 Z 0.83564 0.77983 6 N 1 S 0.83390 0.35922 7 N 1 X 0.55470 0.53811 8 N 1 Y 0.54817 0.53955 9 N 1 Z 0.56215 0.54846 10 N 1 XX 0.02637 0.18106 11 N 1 YY 0.01841 0.16993 12 N 1 ZZ 0.02378 0.17680 13 N 1 XY 0.00855 0.01093 14 N 1 XZ 0.00618 0.00802 15 N 1 YZ 0.01205 0.01627 16 H 2 S 0.45809 0.42608 17 H 2 S 0.06249 0.21348 18 H 3 S 0.46260 0.42944 19 H 3 S 0.06651 0.21665 20 H 4 S 0.45923 0.42596 21 H 4 S 0.06304 0.21577 22 C 5 S 1.99671 1.97972 23 C 5 S 0.63514 0.35032 24 C 5 X 0.65383 0.59305 25 C 5 Y 0.62419 0.56963 26 C 5 Z 0.72191 0.65665 27 C 5 S 0.62635 0.31505 28 C 5 X 0.28972 0.40184 29 C 5 Y 0.27510 0.38639 30 C 5 Z 0.32683 0.41605 31 C 5 XX 0.02469 0.16446 32 C 5 YY 0.00953 0.14334 33 C 5 ZZ 0.01434 0.15028 34 C 5 XY 0.01508 0.02466 35 C 5 XZ 0.00745 0.01297 36 C 5 YZ 0.01822 0.02908 37 H 6 S 0.52373 0.49751 38 H 6 S 0.22415 0.31641 39 C 7 S 1.99660 1.98066 40 C 7 S 0.61888 0.34897 41 C 7 X 0.68941 0.62630 42 C 7 Y 0.69471 0.63197 43 C 7 Z 0.65824 0.59977 44 C 7 S 0.69855 0.34131 45 C 7 X 0.40178 0.49388 46 C 7 Y 0.40593 0.49520 47 C 7 Z 0.27046 0.41864 48 C 7 XX 0.01975 0.15605 49 C 7 YY 0.01629 0.15235 50 C 7 ZZ 0.01262 0.15007 51 C 7 XY 0.00880 0.01287 52 C 7 XZ 0.00529 0.00819 53 C 7 YZ 0.01543 0.02418 54 H 8 S 0.51647 0.48430 55 H 8 S 0.29267 0.35226 56 H 9 S 0.51267 0.48159 57 H 9 S 0.28589 0.35145 58 H 10 S 0.49884 0.46138 59 H 10 S 0.24288 0.33157 60 H 11 S 0.51518 0.48179 61 H 11 S 0.20732 0.31357 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.9301957 2 0.3035715 0.2543178 3 0.2962411 -0.0085822 0.2640682 4 0.3009697 -0.0066808 -0.0098174 0.2510645 5 0.1465921 -0.0212464 -0.0158870 -0.0168461 5.1650019 6 -0.0409718 -0.0027405 0.0031861 -0.0027149 0.4033866 7 -0.0563939 0.0028623 -0.0007866 0.0011696 0.3027642 8 -0.0022961 -0.0000334 -0.0001603 0.0036577 -0.0449432 9 -0.0016021 -0.0001061 0.0025460 -0.0002172 -0.0454181 10 0.0019881 -0.0000396 -0.0000627 -0.0000332 -0.0226718 11 -0.0218918 -0.0007434 -0.0016334 0.0017114 0.3883654 6 7 8 9 10 6 0.4591592 7 -0.0423113 5.1609050 8 -0.0039939 0.3899312 0.5053279 9 0.0042111 0.3886809 -0.0263708 0.4993326 10 -0.0019257 0.3890701 -0.0150672 -0.0191606 0.4100875 11 -0.0274105 -0.0231532 0.0030886 -0.0033313 -0.0004601 11 11 0.4079614 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N1 7.856402 -0.856402 7.366857 -0.366857 2 H2 0.520579 0.479421 0.639563 0.360437 3 H3 0.529112 0.470888 0.646086 0.353914 4 H4 0.522263 0.477737 0.641726 0.358274 5 C5 6.239097 -0.239097 6.193506 -0.193506 6 H6 0.747874 0.252126 0.813925 0.186075 7 C7 6.512738 -0.512738 6.440433 -0.440433 8 H8 0.809141 0.190859 0.836564 0.163436 9 H9 0.798564 0.201436 0.833038 0.166962 10 H10 0.741725 0.258275 0.792950 0.207050 11 H000 0.722503 0.277497 0.795352 0.204648 ------------------------------- 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 1.042 0.760 1 3 1.036 0.759 1 4 1.037 0.755 1 5 1.532 0.766 5 6 1.084 0.928 5 7 1.535 0.957 5 11 1.079 0.913 7 8 1.106 0.944 7 9 1.111 0.943 7 10 1.112 0.927 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N1 3.001 3.001 0.000 2 H2 0.747 0.747 -0.000 3 H3 0.755 0.755 -0.000 4 H4 0.752 0.752 -0.000 5 C5 3.520 3.520 -0.000 6 H6 0.891 0.891 0.000 7 C7 3.725 3.725 0.000 8 H8 0.926 0.926 -0.000 9 H9 0.920 0.920 -0.000 10 H10 0.911 0.911 0.000 11 H000 0.891 0.891 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 89.395309 105.346340 44.141001 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.167448 2.664223 -2.682125 3.956616 QXX QYY QZZ QXY QXZ QYZ (BUCKINGHAMS) -1.657137 1.086550 0.570587 2.819795 -2.467666 -5.235319 ---------------------------------- DENSITY BASED MULTIPOLAR EXPANSION ---------------------------------- 34226 GRID POINTS ARE USED TOTAL NUMBER OF ELECTRONS = 26 TOTAL CHARGE OBTAINED FROM GRID INTEGRAL = 25.76357 A SCALING FACTOR OF 1.00918 IS APPLIED THE EXPANSION POINTS ARE PUNCHED OUT IN THE DAT FILE ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 11.80 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.7 SECONDS, CPU UTILIZATION IS 99.93% RUNTYP=MAKEFP IS NOW GENERATING DISTRIBUTED MULTIPOLES FOR ELECTOSTATICS PROCESSING $STONE INPUT... THE NUMBER OF "BOUNDARY" CORE MOS IS 0 THE NUMBER OF MOS WITH ZERO OCCUPATION NUMBER IS 0 TOTAL ELECTRON CHARGE = -26.0000000000 --------------------------------------------- DISTRIBUTED MULTIPOLAR ANALYSIS (A. J. STONE) --------------------------------------------- NET CHARGES AT POINTS COORDINATES --------------------- ----------- # NAME CHARGE X Y Z 1 ZN1 7.00000 90.27221 106.93959 42.65112 2 ZH2 1.00000 89.45963 107.50651 40.95036 3 ZH3 1.00000 90.44229 108.47027 43.86054 4 ZH4 1.00000 92.02966 106.10811 42.40545 5 ZC5 6.00000 88.36359 105.06876 43.76605 6 ZH6 1.00000 88.26910 103.57588 42.36766 7 ZC7 6.00000 89.36514 103.82155 46.18490 8 ZH8 1.00000 91.31156 103.16014 45.80696 9 ZH9 1.00000 89.45963 105.29553 47.67779 10 ZH10 1.00000 88.21241 102.25307 46.97859 11 ZH000 1.00000 86.43796 105.72450 43.90967 12 N1 -7.03285 90.27221 106.93959 42.65112 13 H2 -0.56878 89.45963 107.50651 40.95036 14 H3 -0.57369 90.44229 108.47027 43.86054 15 H4 -0.56722 92.02966 106.10811 42.40545 16 C5 -5.53463 88.36359 105.06876 43.76605 17 H6 -0.72877 88.26910 103.57588 42.36766 18 C7 -5.73555 89.36514 103.82155 46.18490 19 H8 -0.75927 91.31156 103.16014 45.80696 20 H9 -0.75772 89.45963 105.29553 47.67779 21 H10 -0.68071 88.21241 102.25307 46.97859 22 H000 -0.67572 86.43796 105.72450 43.90967 23 BO21 -0.21725 89.86592 107.22305 41.80074 24 BO31 -0.22363 90.35725 107.70493 43.25583 25 BO41 -0.22125 91.15093 106.52385 42.52828 26 BO51 -0.01272 89.31790 106.00418 43.20858 27 BO65 -0.34302 88.31634 104.32232 43.06686 28 BO75 0.02475 88.86436 104.44516 44.97548 29 BO87 -0.36489 90.33835 103.49084 45.99593 30 BO97 -0.32880 89.41239 104.55854 46.93134 31 BO107 -0.32926 88.78878 103.03731 46.58175 32 BO115 -0.36902 87.40077 105.39663 43.83786 THE DISTRIBUTED MULTIPOLE ANALYSIS IS FOR THE -ELECTRONIC- PART ONLY OF THE FOLLOWING MOMENTS. ALL QUANTITIES ARE IN ATOMIC UNITS FIRST MOMENTS AT POINTS ----------------------- NAME X Y Z N1 0.05853 0.05862 -0.02034 H2 -0.02922 0.01657 -0.05391 H3 0.00470 0.04710 0.03434 H4 0.05711 -0.02148 -0.01162 C5 0.28346 0.35573 -0.11271 H6 -0.01567 -0.03817 -0.02706 C7 -0.04982 0.00631 -0.05736 H8 0.04373 -0.02358 0.00169 H9 -0.00046 0.02636 0.04429 H10 -0.02513 -0.04041 0.02788 H000 -0.05084 -0.00235 0.00206 BO21 0.03432 -0.04647 0.11961 BO31 -0.02482 -0.11522 -0.06991 BO41 -0.11017 0.05450 0.02666 BO51 -0.02838 -0.14920 -0.02274 BO65 -0.04860 0.16500 0.19633 BO75 0.05582 -0.09975 0.06848 BO87 -0.22638 0.07624 0.06967 BO97 0.01771 -0.19805 -0.17262 BO107 0.15118 0.17796 -0.03957 BO115 0.19206 -0.12865 -0.01285 SECOND MOMENTS AT POINTS ------------------------ NAME XX YY ZZ XY XZ YZ N1 -4.12316 -4.14146 -4.11798 -0.01330 0.00916 0.01745 H2 -0.27144 -0.27040 -0.26595 -0.00041 0.00142 -0.00243 H3 -0.28014 -0.27741 -0.28462 -0.00028 0.00266 0.01025 H4 -0.26783 -0.27719 -0.28066 -0.00434 0.00040 0.00743 C5 -3.52721 -3.46819 -3.77639 0.42999 -0.15922 -0.20992 H6 -0.43084 -0.43195 -0.42700 -0.00451 -0.00392 0.00205 C7 -3.88391 -3.92665 -3.70637 -0.12604 0.12739 -0.08376 H8 -0.47750 -0.48505 -0.48428 -0.00037 -0.00035 0.00713 H9 -0.47637 -0.47784 -0.48597 -0.00131 0.00272 0.00705 H10 -0.38759 -0.38972 -0.39216 0.00151 0.00098 0.00234 H000 -0.38186 -0.37423 -0.37931 -0.00709 -0.00054 0.00163 BO21 -0.09734 -0.10093 -0.07981 -0.00386 0.01269 -0.00546 BO31 -0.10775 -0.08729 -0.09531 0.00261 0.00071 0.01691 BO41 -0.08286 -0.09411 -0.10449 -0.01259 -0.00305 0.00460 BO51 0.57862 0.60431 0.57740 0.01741 0.03282 -0.01753 BO65 -0.25107 -0.27096 -0.27497 -0.01292 -0.00778 0.00022 BO75 0.45600 0.45586 0.57680 -0.10583 0.06309 0.08392 BO87 -0.32725 -0.33229 -0.32909 -0.00059 -0.00256 0.00016 BO97 -0.25500 -0.27223 -0.28180 -0.01010 -0.00510 0.00376 BO107 -0.25935 -0.26176 -0.26281 -0.00341 -0.00192 0.01266 BO115 -0.30682 -0.30061 -0.30141 -0.00079 -0.00257 -0.00117 THIRD MOMENTS AT POINTS ----------------------- NAME XXX YYY ZZZ XXY XXZ XYY YYZ XZZ YZZ XYZ N1 0.17962 0.21232 -0.04077 0.13629 -0.01698 0.07168 -0.07221 0.11745 0.02854 -0.03605 H2 -0.04398 0.02412 -0.06828 0.00735 -0.02464 -0.01447 -0.02567 -0.00884 0.00347 -0.00206 H3 0.01025 0.07688 0.02105 0.02753 0.01231 0.00430 -0.00468 0.00617 0.03218 -0.00404 H4 0.07508 -0.00928 -0.04547 0.00106 -0.00899 0.02844 -0.02040 0.03238 0.00520 -0.00348 C5 0.78756 0.94614 -0.28095 0.21496 -0.10404 0.22311 -0.02657 0.18798 0.40763 0.03392 H6 -0.02816 -0.05679 -0.03592 -0.01951 -0.01336 -0.01062 -0.00988 -0.01016 -0.01584 -0.00133 C7 -0.29378 0.03696 -0.19059 0.11174 -0.04221 -0.00646 -0.14419 -0.01772 -0.10225 -0.06705 H8 0.05902 -0.05968 0.03122 -0.01562 0.00895 0.01961 0.01605 0.01813 -0.02823 0.00202 H9 -0.00459 0.01850 0.09621 0.00981 0.02880 -0.00430 0.03400 -0.00570 -0.00447 0.00280 H10 -0.03783 -0.06183 0.04677 -0.01904 0.01449 -0.00987 0.01423 -0.01308 -0.02171 -0.00123 H000 -0.07488 -0.00969 0.00235 -0.00778 0.00017 -0.02393 0.00007 -0.02671 -0.00300 0.00077 BO21 0.10638 -0.14178 0.38188 -0.05033 0.12418 0.03639 0.12816 0.03622 -0.04794 -0.00058 BO31 -0.08216 -0.36682 -0.21111 -0.12116 -0.06991 -0.02778 -0.07271 -0.02903 -0.12204 -0.00064 BO41 -0.33921 0.17447 0.08808 0.05946 0.02962 -0.11137 0.03219 -0.11186 0.06008 -0.00015 BO51 -0.06947 -0.53769 -0.05736 -0.26458 0.02945 -0.05995 -0.01401 0.01199 -0.17792 0.00675 BO65 -0.27795 0.58753 0.72718 0.20585 0.24390 -0.08545 0.24522 -0.08127 0.19898 -0.00027 BO75 0.19819 -0.49933 0.33064 -0.16355 0.13094 0.07074 0.10072 0.05936 -0.15532 0.01027 BO87 -0.83872 0.26919 0.28338 0.09135 0.09424 -0.28040 0.09494 -0.27790 0.08976 0.00041 BO97 0.11825 -0.76770 -0.63481 -0.26597 -0.21619 0.03252 -0.21297 0.03116 -0.25847 0.00188 BO107 0.58194 0.65945 -0.10277 0.21239 -0.04078 0.19250 -0.02964 0.18975 0.22534 0.00086 BO115 0.64808 -0.48398 -0.04511 -0.16359 -0.01462 0.21515 -0.01665 0.21353 -0.16180 0.00035 STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.7 SECONDS, CPU UTILIZATION IS 99.93% RUNTYP=MAKEFP IS NOW GENERATING LOCALIZED ORBITALS AND DISTRIBUTED POLARIZABILITY TENSORS ------------------------- BOYS ORBITAL LOCALIZATION ------------------------- S.F.BOYS, IN "QUANTUM THEORY OF ATOMS, MOLECULES, AND SOLIDS" P.O.LOWDIN, ED. ACADEMIC PRESS, NY, 1966 PP253-266. THIS LOCALIZATION REQUIRES 10262 WORDS OF MEMORY. THIS LOCALIZATION HAS 13 ORBITALS, OF WHICH 3 ARE FROZEN. THE INITIAL LOCALIZATION SUM IS 170.519248 DEBYE**2 BOYS ITERATION 10 ORBITAL CHANGE= 2.9754881929E-04 BOYS ITERATION 20 ORBITAL CHANGE= 5.8584124848E-08 LOCALIZATION CONVERGED IN 25 ITERATIONS THE FINAL LOCALIZATION SUM IS 450.469305 DEBYE**2 THE BOYS LOCALIZED ORBITALS ARE 1 2 3 4 5 1 N 1 S 0.994963 0.000174 -0.000050 0.103181 -0.008801 2 N 1 S 0.025125 -0.000161 -0.000236 -0.221805 0.019515 3 N 1 X 0.000040 0.000002 -0.000003 -0.389174 -0.021997 4 N 1 Y 0.000084 0.000014 0.000072 0.191883 -0.015789 5 N 1 Z -0.000042 -0.000044 -0.000111 0.061139 0.010108 6 N 1 S -0.002211 -0.002652 0.000860 -0.226177 0.060178 7 N 1 X 0.000258 0.000627 0.000084 -0.261017 -0.039303 8 N 1 Y 0.000245 0.000820 -0.000263 0.130338 -0.014912 9 N 1 Z -0.000139 -0.000365 0.000453 0.039605 0.011625 10 N 1 XX -0.003491 0.000380 -0.000117 -0.029968 -0.011093 11 N 1 YY -0.003494 0.000320 -0.000112 0.000874 0.005861 12 N 1 ZZ -0.003461 0.000152 -0.000106 0.007909 0.001626 13 N 1 XY -0.000066 0.000386 0.000020 0.020811 -0.000310 14 N 1 XZ 0.000037 -0.000202 -0.000003 0.006363 0.004771 15 N 1 YZ 0.000044 -0.000208 -0.000052 -0.003276 -0.000274 16 H 2 S 0.000332 0.000081 0.000029 0.024288 0.007473 17 H 2 S 0.000350 -0.000140 0.000291 0.022770 0.007644 18 H 3 S 0.000321 0.000094 -0.000093 0.024304 0.008713 19 H 3 S 0.000350 -0.000314 -0.000149 0.027550 0.014356 20 H 4 S 0.000318 0.000105 -0.000091 -0.295447 -0.018529 21 H 4 S 0.000342 -0.000146 -0.000219 -0.062898 -0.037063 22 C 5 S -0.000027 -0.995839 -0.003990 -0.006920 0.106358 23 C 5 S 0.000023 -0.028085 0.000122 0.016801 -0.203286 24 C 5 X 0.000176 -0.000702 -0.000016 0.019445 0.349462 25 C 5 Y 0.000206 -0.000618 -0.000009 0.018425 -0.178415 26 C 5 Z -0.000110 0.000441 0.000004 -0.011356 -0.036564 27 C 5 S 0.001308 0.015575 0.003130 0.011626 -0.234160 28 C 5 X 0.000444 0.001166 0.000248 0.031105 0.185267 29 C 5 Y 0.000212 -0.000528 -0.000831 -0.015393 -0.129137 30 C 5 Z -0.000179 0.000108 0.001489 -0.007462 -0.008552 31 C 5 XX -0.000036 0.001593 -0.000189 -0.009283 -0.029823 32 C 5 YY -0.000035 0.001683 -0.000210 0.005610 0.004479 33 C 5 ZZ -0.000066 0.001659 -0.000420 0.001210 0.012990 34 C 5 XY 0.000065 0.000130 0.000032 0.000371 0.021064 35 C 5 XZ -0.000022 0.000017 -0.000160 0.003265 0.001354 36 C 5 YZ -0.000034 -0.000071 0.000210 -0.001237 -0.001454 37 H 6 S -0.000089 -0.000336 -0.000120 0.006354 0.019509 38 H 6 S -0.000156 -0.002868 0.000114 0.003765 0.053431 39 C 7 S -0.000008 -0.003701 0.995754 -0.003220 -0.008060 40 C 7 S -0.000003 -0.000060 0.028196 0.003721 0.017586 41 C 7 X -0.000010 0.000043 -0.000024 0.003099 -0.011099 42 C 7 Y -0.000045 -0.000033 0.000291 -0.000465 0.008961 43 C 7 Z 0.000042 0.000080 -0.000375 -0.007112 -0.021853 44 C 7 S -0.000093 -0.004088 -0.014426 0.012260 0.022097 45 C 7 X 0.000022 0.000458 0.000022 0.005722 -0.026995 46 C 7 Y 0.000000 -0.000872 -0.000698 0.006732 0.020442 47 C 7 Z 0.000124 0.001772 0.000629 -0.000323 -0.000795 48 C 7 XX -0.000012 0.000176 -0.001801 -0.000922 -0.005619 49 C 7 YY -0.000036 0.000199 -0.001784 0.000318 -0.000637 50 C 7 ZZ -0.000050 0.000287 -0.001818 -0.000157 0.003673 51 C 7 XY 0.000005 -0.000037 0.000039 -0.000413 0.005015 52 C 7 XZ 0.000012 0.000098 -0.000045 -0.000106 -0.003574 53 C 7 YZ 0.000012 -0.000111 -0.000019 -0.000533 0.002104 54 H 8 S 0.000003 0.000172 0.000146 0.002105 -0.015159 55 H 8 S -0.000054 0.000028 0.002525 -0.006893 -0.033087 56 H 9 S 0.000005 0.000177 0.000186 -0.001327 0.008092 57 H 9 S -0.000098 -0.000112 0.002561 -0.005368 0.008376 58 H 10 S -0.000004 0.000101 0.000105 -0.000275 0.005197 59 H 10 S 0.000051 0.000000 0.002162 0.002048 0.003739 60 H 11 S -0.000050 -0.000131 -0.000148 -0.014469 -0.316420 61 H 11 S -0.000035 -0.002247 -0.000038 -0.017437 -0.157993 6 7 8 9 10 1 N 1 S 0.007167 -0.099661 -0.100160 0.101820 -0.009023 2 N 1 S -0.016856 0.212925 0.212342 -0.216807 0.019687 3 N 1 X 0.016516 0.045537 -0.160607 0.278937 -0.018185 4 N 1 Y 0.021350 0.351895 0.135995 0.290852 -0.020817 5 N 1 Z -0.018228 0.267007 -0.389835 -0.184614 0.005410 6 N 1 S -0.046434 0.211311 0.228321 -0.260526 0.087953 7 N 1 X 0.017023 0.031275 -0.110837 0.193873 -0.034279 8 N 1 Y 0.035449 0.236643 0.089874 0.202226 -0.041081 9 N 1 Z -0.032554 0.176521 -0.260402 -0.129284 0.012287 10 N 1 XX -0.005695 -0.008669 -0.001898 -0.007892 0.001577 11 N 1 YY 0.001295 0.021669 -0.004690 -0.004926 -0.010463 12 N 1 ZZ 0.006596 0.008394 0.027489 0.000477 0.005039 13 N 1 XY -0.000472 0.003975 -0.007091 -0.013842 -0.007767 14 N 1 XZ -0.003001 0.003848 0.019334 0.009319 -0.004259 15 N 1 YZ -0.008637 0.027328 -0.015031 0.008457 -0.004941 16 H 2 S 0.016245 -0.022962 0.295448 0.019373 0.011034 17 H 2 S 0.031433 -0.024941 0.067060 0.034667 0.014631 18 H 3 S -0.008241 0.296964 -0.022920 0.020683 -0.021609 19 H 3 S -0.016145 0.069075 -0.025454 0.034429 -0.046518 20 H 4 S -0.007633 -0.022279 -0.022675 0.022508 0.010001 21 H 4 S -0.012022 -0.027269 -0.022955 0.027823 0.016206 22 C 5 S -0.104424 0.006109 0.007175 0.072228 0.098272 23 C 5 S 0.205271 -0.016457 -0.013910 -0.136781 -0.177889 24 C 5 X 0.141895 -0.018396 -0.015532 -0.187495 0.005271 25 C 5 Y -0.132056 -0.022694 -0.015716 -0.201229 0.282610 26 C 5 Z 0.331100 0.006808 0.009930 0.094711 0.288102 27 C 5 S 0.226228 -0.006800 -0.045582 -0.016021 -0.234894 28 C 5 X 0.095941 0.005219 -0.006339 -0.043826 -0.030894 29 C 5 Y -0.060436 -0.029443 -0.015728 -0.053526 0.144114 30 C 5 Z 0.174674 -0.015232 0.019198 0.012803 0.175407 31 C 5 XX -0.004135 -0.001761 -0.004700 -0.009774 0.013328 32 C 5 YY -0.003505 0.007146 0.001712 -0.009385 -0.010500 33 C 5 ZZ 0.014799 -0.003009 0.006208 0.005427 -0.014741 34 C 5 XY -0.007304 0.003944 -0.001337 -0.026199 0.000587 35 C 5 XZ 0.013866 0.003964 -0.002113 0.015263 -0.000612 36 C 5 YZ -0.012979 0.004002 -0.006991 0.014658 -0.031327 37 H 6 S -0.016629 0.015574 -0.007481 0.018100 -0.319424 38 H 6 S -0.052772 0.029489 -0.006828 0.035063 -0.180364 39 C 7 S -0.090892 0.002606 -0.007041 -0.007154 -0.006300 40 C 7 S 0.174314 -0.001632 0.007371 0.011614 0.013346 41 C 7 X -0.131389 0.002931 -0.004060 -0.005390 -0.008898 42 C 7 Y 0.141402 -0.005273 0.007677 0.010592 0.008071 43 C 7 Z -0.288936 0.001638 -0.014901 -0.019112 -0.016162 44 C 7 S 0.108767 -0.018859 0.041250 0.026592 0.047522 45 C 7 X -0.050433 -0.004550 0.009293 0.007960 0.001276 46 C 7 Y 0.052322 -0.005350 0.024997 0.022210 -0.008244 47 C 7 Z -0.111819 0.007837 -0.023718 -0.019363 -0.041824 48 C 7 XX -0.006313 0.000849 -0.000664 0.001660 0.002440 49 C 7 YY -0.001685 0.000436 -0.001293 -0.003211 0.003657 50 C 7 ZZ 0.016309 -0.000196 0.000129 -0.001311 -0.008656 51 C 7 XY -0.006934 0.000316 -0.001475 -0.001618 -0.001874 52 C 7 XZ 0.012008 0.000705 0.000684 0.002492 -0.003094 53 C 7 YZ -0.017834 0.001019 0.000201 0.004296 -0.005425 54 H 8 S -0.020481 0.001301 0.001466 0.005731 0.008105 55 H 8 S -0.056697 0.004852 -0.002906 0.004659 0.007478 56 H 9 S -0.019533 -0.000478 0.000374 0.005222 -0.017198 57 H 9 S -0.056201 0.006901 -0.006142 0.003339 -0.038495 58 H 10 S -0.019575 -0.000475 -0.005429 -0.013974 0.008277 59 H 10 S -0.033228 -0.004093 0.000113 -0.015992 0.012856 60 H 11 S -0.017749 -0.004556 -0.005350 0.018385 0.013513 61 H 11 S -0.036595 -0.000459 -0.002806 0.025898 0.047147 11 12 13 1 N 1 S 0.007970 0.005054 -0.003867 2 N 1 S -0.015835 -0.010794 0.006764 3 N 1 X 0.011021 -0.000955 -0.006071 4 N 1 Y 0.015788 0.012471 -0.001262 5 N 1 Z -0.012955 -0.004647 0.007628 6 N 1 S -0.061944 -0.031900 0.025788 7 N 1 X 0.017908 -0.004786 -0.010551 8 N 1 Y 0.024928 0.015065 0.004305 9 N 1 Z -0.020896 0.001868 0.011513 10 N 1 XX -0.001022 0.000555 -0.000578 11 N 1 YY 0.000772 -0.000132 -0.000167 12 N 1 ZZ 0.002883 -0.000126 -0.001076 13 N 1 XY -0.000078 -0.000797 -0.000777 14 N 1 XZ 0.000300 0.001114 -0.000917 15 N 1 YZ -0.002492 -0.000819 -0.001054 16 H 2 S 0.006991 0.003523 -0.000619 17 H 2 S 0.014019 0.003982 0.001857 18 H 3 S -0.001527 -0.000361 -0.000989 19 H 3 S 0.004521 -0.003250 -0.019683 20 H 4 S -0.002463 -0.000959 0.000045 21 H 4 S 0.002626 0.020707 0.004445 22 C 5 S -0.010212 0.006738 -0.006497 23 C 5 S 0.017831 -0.017599 0.015841 24 C 5 X 0.021275 -0.005167 0.005015 25 C 5 Y 0.003084 0.017016 -0.015084 26 C 5 Z 0.015673 -0.025386 0.028186 27 C 5 S 0.070869 -0.060691 0.059008 28 C 5 X 0.020332 -0.016117 0.016954 29 C 5 Y -0.006521 0.018764 -0.017633 30 C 5 Z 0.019193 -0.041009 0.045028 31 C 5 XX 0.003285 0.006458 0.003464 32 C 5 YY -0.005061 0.000208 0.005030 33 C 5 ZZ -0.001470 -0.005686 -0.010225 34 C 5 XY -0.002256 -0.007141 -0.003104 35 C 5 XZ 0.005177 0.006069 -0.002645 36 C 5 YZ 0.007763 -0.002625 -0.006040 37 H 6 S 0.008065 -0.011679 -0.018753 38 H 6 S 0.011008 -0.025120 -0.053301 39 C 7 S 0.102554 -0.097348 0.094960 40 C 7 S -0.192253 0.174896 -0.168761 41 C 7 X 0.221644 0.350588 -0.018294 42 C 7 Y 0.285451 -0.126261 -0.270392 43 C 7 Z -0.116036 -0.074656 -0.272718 44 C 7 S -0.231539 0.210528 -0.212802 45 C 7 X 0.144277 0.193188 -0.016502 46 C 7 Y 0.168139 -0.043353 -0.175940 47 C 7 Z -0.051565 -0.068381 -0.128459 48 C 7 XX -0.005516 0.030618 0.011707 49 C 7 YY -0.014545 -0.007851 -0.015372 50 C 7 ZZ 0.004843 -0.009350 -0.010120 51 C 7 XY -0.022582 -0.014449 -0.002637 52 C 7 XZ 0.009844 -0.012765 -0.001336 53 C 7 YZ 0.012766 0.003287 -0.027889 54 H 8 S 0.015513 0.318082 0.018030 55 H 8 S 0.042435 0.215150 0.055127 56 H 9 S 0.015690 -0.019183 -0.316472 57 H 9 S 0.046847 -0.052705 -0.212360 58 H 10 S -0.311581 -0.015204 0.013848 59 H 10 S -0.172656 -0.029165 0.035191 60 H 11 S 0.004163 0.018218 0.010778 61 H 11 S 0.006655 0.046689 0.023933 ...... END OF ORBITAL LOCALIZATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.7 SECONDS, CPU UTILIZATION IS 99.85% NORMALIZED MULL. POP. FOR EACH LMO 1 1.000 0.000 0.000 0.000 0.000-0.000-0.000-0.000-0.000 0.000-0.000 2 0.000 0.000 0.000 0.000 0.999 0.000 0.000-0.000 0.000-0.000 0.000 3 0.000 0.000-0.000-0.000 0.000 0.000 0.999 0.000 0.000 0.000-0.000 4 0.742-0.004-0.005 0.274-0.007-0.000-0.001 0.000 0.000-0.000 0.000 5 -0.011-0.001-0.001 0.001 0.650-0.010-0.009 0.000-0.000-0.000 0.380 6 -0.011 0.000-0.001-0.001 0.601-0.010 0.449-0.009-0.009-0.004-0.006 7 0.736-0.005 0.280-0.005-0.006 0.000-0.001 0.000 0.000-0.000 0.000 8 0.744 0.276-0.005-0.004-0.010-0.000-0.001 0.000 0.000 0.000-0.000 9 0.748-0.007-0.006-0.005 0.285-0.005-0.008-0.000-0.000 0.000-0.003 10 -0.017-0.001 0.001-0.001 0.642 0.401-0.015-0.000 0.001-0.000-0.010 11 -0.001 0.000 0.000 0.000-0.006-0.001 0.637-0.007-0.008 0.386-0.000 12 -0.001 0.000-0.000 0.002-0.013-0.001 0.599 0.429-0.009-0.005 0.000 13 -0.001-0.000 0.001-0.000-0.015 0.000 0.607-0.010 0.425-0.006-0.001 ATOMS ARE ASSIGNED TO THE LMOS BASED ON THEIR MULLIKEN POPULATION. (MULLIKEN POP. THRESHOLD(VMTOL)=0.150 WAS USED) ORBITAL 1 BELONGS TO ATOM(S) 1 ORBITAL 2 BELONGS TO ATOM(S) 5 ORBITAL 3 BELONGS TO ATOM(S) 7 ORBITAL 4 BELONGS TO ATOM(S) 1 4 ORBITAL 5 BELONGS TO ATOM(S) 5 11 ORBITAL 6 BELONGS TO ATOM(S) 5 7 ORBITAL 7 BELONGS TO ATOM(S) 1 3 ORBITAL 8 BELONGS TO ATOM(S) 1 2 ORBITAL 9 BELONGS TO ATOM(S) 1 5 ORBITAL 10 BELONGS TO ATOM(S) 5 6 ORBITAL 11 BELONGS TO ATOM(S) 7 10 ORBITAL 12 BELONGS TO ATOM(S) 7 8 ORBITAL 13 BELONGS TO ATOM(S) 7 9 LCD DIPOLES LMO XP YP ZP MUX MUY MUZ TOTAL 1 90.27222 106.93961 42.65111 -0.00005 -0.00009 0.00004 0.00011 2 88.36372 105.06886 43.76601 -0.00070 -0.00051 0.00024 0.00089 3 89.36512 103.82161 46.18480 0.00010 -0.00034 0.00051 0.00062 4 91.25217 106.47353 42.50459 -0.51462 0.25584 0.12046 0.58720 5 87.12777 105.58299 43.86294 1.38780 -0.94737 -0.12749 1.68516 6 88.84449 104.50075 44.94259 0.10104 -0.28261 0.16720 0.34356 7 90.37923 107.80696 43.31687 -0.11176 -0.51864 -0.31031 0.61463 8 89.84883 107.27110 41.69284 0.08687 -0.24425 0.54852 0.60670 9 89.55090 106.23584 43.10720 -1.18448 -1.17766 0.51541 1.74801 10 88.32228 104.09849 42.81293 -0.03017 1.13786 1.29084 1.72102 11 88.59012 102.80501 46.64847 1.00986 1.18091 -0.33918 1.59041 12 90.66999 103.38564 45.90929 -1.68590 0.53479 0.44045 1.82270 13 89.43588 104.81887 47.16777 -0.11943 -1.32338 -1.20187 1.79168 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 13 TOTAL NUMBER OF MOLECULAR ORBITALS = 61 TOTAL NUMBER OF ATOMIC ORBITALS = 61 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 199999999 # OF WORDS NEEDED = 1624500 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 362959 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.31 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 99.86% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 624 INDEPENDENT ORBITAL ROTATIONS. CHOOSING IN MEMORY CPHF ALGORITHM -B- WILL USE 30237 WORDS, -A- AND -U- WILL USE 429427 WORDS, THERE ARE 199999999 WORDS AVAILABLE. TIME FOR -B- = 0.040 TIME FOR -A- = 0.000 BICONJUGATE GRADIENT SOLVER CONV. TOLERANCE=1.00E-07 ITER 1 IMPROVED 3 RESPONSES, MAX RESIDUE= 8.7066516E-03 ITER 2 IMPROVED 3 RESPONSES, MAX RESIDUE= 2.8419177E-03 ITER 3 IMPROVED 3 RESPONSES, MAX RESIDUE= 8.1301985E-04 ITER 4 IMPROVED 3 RESPONSES, MAX RESIDUE= 2.2242002E-04 ITER 5 IMPROVED 3 RESPONSES, MAX RESIDUE= 2.6133185E-05 ITER 6 IMPROVED 3 RESPONSES, MAX RESIDUE= 4.0937436E-06 ITER 7 IMPROVED 3 RESPONSES, MAX RESIDUE= 1.1779671E-06 ITER 8 IMPROVED 3 RESPONSES, MAX RESIDUE= 1.6837155E-07 ITER 9 IMPROVED 2 RESPONSES, MAX RESIDUE= 1.8650821E-08 TIME FOR -U- = 0.010 SOLVING FOR ALL 3 UNIQUE RESPONSES TOOK 26 ITERATIONS. ----------------------------------- LOCALIZED ALPHA POLARIZABILITIES IN ANGSTROMS**3 ----------------------------------- CORE ALPHA POLARIZABILITY TENSOR UX UY UZ UX 0.001205335 0.000045818 0.000011381 UY 0.000046878 0.001247994 -0.000248497 UZ 0.000018648 -0.000254012 0.001372521 MEAN ALPHA POLARIZABILITY = 0.001275284 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 4 UX UY UZ UX 0.493951438 -0.127929396 -0.071380888 UY -0.080298425 0.190115291 -0.003860253 UZ -0.094406884 0.013110699 0.146077018 MEAN ALPHA POLARIZABILITY = 0.276714582 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 5 AND ATOM 11 UX UY UZ UX 0.746433730 -0.136107770 -0.019928216 UY -0.126843144 0.308157103 -0.029074072 UZ -0.012421793 -0.033747925 0.267426147 MEAN ALPHA POLARIZABILITY = 0.440672327 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 5 AND ATOM 7 UX UY UZ UX 0.319343016 -0.086222496 0.179916648 UY -0.100660239 0.386196917 -0.301590440 UZ 0.213070654 -0.312548215 0.771845067 MEAN ALPHA POLARIZABILITY = 0.492461667 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 3 UX UY UZ UX 0.137163331 0.082505504 0.032886462 UY 0.062819732 0.438698070 0.204466163 UZ 0.007979253 0.149944955 0.250183833 MEAN ALPHA POLARIZABILITY = 0.275348412 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 2 UX UY UZ UX 0.177150058 -0.020958718 0.097573036 UY -0.046328924 0.202297912 -0.183602187 UZ 0.141360408 -0.153676731 0.492000463 MEAN ALPHA POLARIZABILITY = 0.290482811 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 5 UX UY UZ UX 0.454093367 0.288806769 -0.178638003 UY 0.347654268 0.493909797 -0.232552859 UZ -0.224442814 -0.239007530 0.306739291 MEAN ALPHA POLARIZABILITY = 0.418247485 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 5 AND ATOM 6 UX UY UZ UX 0.233997950 0.079558021 0.060976930 UY 0.052020131 0.530573236 0.266698823 UZ 0.028638879 0.271937025 0.533344781 MEAN ALPHA POLARIZABILITY = 0.432638656 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 7 AND ATOM 10 UX UY UZ UX 0.408953079 0.248535767 -0.136560527 UY 0.264976095 0.652424155 -0.250886174 UZ -0.153453388 -0.273563192 0.427903221 MEAN ALPHA POLARIZABILITY = 0.496426818 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 7 AND ATOM 8 UX UY UZ UX 0.801234880 -0.210282931 -0.081561658 UY -0.251632708 0.322417539 -0.008829886 UZ -0.029336238 -0.032895115 0.294614511 MEAN ALPHA POLARIZABILITY = 0.472755643 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 7 AND ATOM 9 UX UY UZ UX 0.210383904 0.021768860 0.037620954 UY 0.017990416 0.531157704 0.278175890 UZ 0.043991277 0.349553303 0.681138254 MEAN ALPHA POLARIZABILITY = 0.474226621 ----------------------------------- TOTAL ALPHA POLARIZABILITY TENSOR ----------------------------------- UX UY UZ UX 3.983910089 0.139719430 -0.079083880 UY 0.139744079 4.057195718 -0.261303493 UZ -0.079001999 -0.261146738 4.172645107 MEAN ALPHA POLARIZABILITY = 4.071250304 ----------------------------------------------- LOCALIZED ALPHA POLARIZABILITY TENSORS FOR LONE PAIRS AND BONDS PROJECTED ONTO THE Z-AXIS ----------------------------------------------- LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 4 UX UY UZ UX 0.165189314 0.024315737 -0.078915700 UY 0.024836925 0.132805175 -0.042162007 UZ -0.030971852 -0.014090047 0.532149258 MEAN ALPHA POLARIZABILITY = 0.276714582 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 5 AND ATOM 11 UX UY UZ UX 0.273460699 -0.031451837 -0.036524058 UY -0.034103982 0.269245381 -0.035259926 UZ -0.027423617 -0.026647571 0.779310900 MEAN ALPHA POLARIZABILITY = 0.440672327 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 5 AND ATOM 7 UX UY UZ UX 0.254315354 0.010364139 0.051354952 UY 0.011932193 0.215247534 0.020270994 UZ 0.027551683 -0.009031819 1.007822111 MEAN ALPHA POLARIZABILITY = 0.492461667 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 3 UX UY UZ UX 0.124890253 -0.021473936 0.043707820 UY -0.024049622 0.153482302 -0.083706257 UZ 0.016654935 -0.026767974 0.547672679 MEAN ALPHA POLARIZABILITY = 0.275348412 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 2 UX UY UZ UX 0.162489208 -0.016500470 0.100040413 UY -0.013456099 0.117480850 -0.033106186 UZ 0.044414504 -0.014317777 0.591478375 MEAN ALPHA POLARIZABILITY = 0.290482811 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 1 AND ATOM 5 UX UY UZ UX 0.156232827 -0.016424067 -0.067195450 UY -0.013743647 0.159060129 0.063640441 UZ -0.002314349 0.026411021 0.939449498 MEAN ALPHA POLARIZABILITY = 0.418247485 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 5 AND ATOM 6 UX UY UZ UX 0.226886717 0.009055706 0.074130968 UY 0.014067617 0.264373661 -0.017701539 UZ 0.031748666 -0.014516421 0.806655588 MEAN ALPHA POLARIZABILITY = 0.432638656 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 7 AND ATOM 10 UX UY UZ UX 0.249296652 -0.017660337 -0.058755585 UY -0.023698574 0.274876125 0.092265695 UZ -0.043463188 0.063988805 0.965107677 MEAN ALPHA POLARIZABILITY = 0.496426818 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 7 AND ATOM 8 UX UY UZ UX 0.231268761 0.044510889 0.050742888 UY 0.042918168 0.297873093 0.092108125 UZ 0.008992910 0.034916899 0.889125076 MEAN ALPHA POLARIZABILITY = 0.472755643 LMO ALPHA POLARIZABILITY TENSOR FOR BOND BETWEEN ATOM 7 AND ATOM 9 UX UY UZ UX 0.209158372 0.013087784 0.014832077 UY 0.017033550 0.290151680 0.106816931 UZ 0.013447930 0.035178199 0.923369810 MEAN ALPHA POLARIZABILITY = 0.474226621 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 99.93% RUNTYP=MAKEFP IS NOW GENERATING SCREENING PARAMETERS. --------------------------------------- EFFECTIVE POTENTIAL SCREENING PARAMETER OPTIMIZATION PROGRAM --------------------------------------- AUTHORS: WALT STEVENS, MARK FREITAG, LYUDMILA SLIPCHENKO THE $DAMP INPUT DATA FOR THIS RUN IS: ISCCHG = 0 THRSH = 500.0 MAXIT = 30 NMAIN = 11 INITIAL FIT WILL USE EXP. CH-CH FORM WITH FIXED LINEAR COEFICIENTS SECOND FIT WILL USE GAUSSIAN FORM WITH FIXED LINEAR COEFICIENTS THE CLASSICAL MULTIPOLE EXPANSION TO BE SCREENED IS CENTERS OF THE DISTRIBUTED MULTIPOLE EXPANSION, X,Y,Z N1 90.27221 106.93959 42.65112 H2 89.45963 107.50651 40.95036 H3 90.44229 108.47027 43.86054 H4 92.02966 106.10811 42.40545 C5 88.36359 105.06876 43.76605 H6 88.26910 103.57588 42.36766 C7 89.36514 103.82155 46.18490 H8 91.31156 103.16014 45.80696 H9 89.45963 105.29553 47.67779 H10 88.21241 102.25307 46.97859 H000 86.43796 105.72450 43.90967 BO21 89.86592 107.22305 41.80074 BO31 90.35725 107.70493 43.25583 BO41 91.15093 106.52385 42.52828 BO51 89.31790 106.00418 43.20858 BO65 88.31634 104.32232 43.06686 BO75 88.86436 104.44516 44.97548 BO87 90.33835 103.49084 45.99593 BO97 89.41239 104.55854 46.93134 BO107 88.78878 103.03731 46.58175 BO115 87.40077 105.39663 43.83786 CHARGES Q N1 -7.03285 H2 -0.56878 H3 -0.57369 H4 -0.56722 C5 -5.53463 H6 -0.72877 C7 -5.73555 H8 -0.75927 H9 -0.75772 H10 -0.68071 H000 -0.67572 BO21 -0.21725 BO31 -0.22363 BO41 -0.22125 BO51 -0.01272 BO65 -0.34302 BO75 0.02475 BO87 -0.36489 BO97 -0.32880 BO107 -0.32926 BO115 -0.36902 DIPOLES X Y Z N1 0.05853 0.05862 -0.02034 H2 -0.02922 0.01657 -0.05391 H3 0.00470 0.04710 0.03434 H4 0.05711 -0.02148 -0.01162 C5 0.28346 0.35573 -0.11271 H6 -0.01567 -0.03817 -0.02706 C7 -0.04982 0.00631 -0.05736 H8 0.04373 -0.02358 0.00169 H9 -0.00046 0.02636 0.04429 H10 -0.02513 -0.04041 0.02788 H000 -0.05084 -0.00235 0.00206 BO21 0.03432 -0.04647 0.11961 BO31 -0.02482 -0.11522 -0.06991 BO41 -0.11017 0.05450 0.02666 BO51 -0.02838 -0.14920 -0.02274 BO65 -0.04860 0.16500 0.19633 BO75 0.05582 -0.09975 0.06848 BO87 -0.22638 0.07624 0.06967 BO97 0.01771 -0.19805 -0.17262 BO107 0.15118 0.17796 -0.03957 BO115 0.19206 -0.12865 -0.01285 QUADRUPOLES XX YY ZZ XY XZ YZ N1 -4.12316 -4.14146 -4.11798 -0.01330 0.00916 0.01745 H2 -0.27144 -0.27040 -0.26595 -0.00041 0.00142 -0.00243 H3 -0.28014 -0.27741 -0.28462 -0.00028 0.00266 0.01025 H4 -0.26783 -0.27719 -0.28066 -0.00434 0.00040 0.00743 C5 -3.52721 -3.46819 -3.77639 0.42999 -0.15922 -0.20992 H6 -0.43084 -0.43195 -0.42700 -0.00451 -0.00392 0.00205 C7 -3.88391 -3.92665 -3.70637 -0.12604 0.12739 -0.08376 H8 -0.47750 -0.48505 -0.48428 -0.00037 -0.00035 0.00713 H9 -0.47637 -0.47784 -0.48597 -0.00131 0.00272 0.00705 H10 -0.38759 -0.38972 -0.39216 0.00151 0.00098 0.00234 H000 -0.38186 -0.37423 -0.37931 -0.00709 -0.00054 0.00163 BO21 -0.09734 -0.10093 -0.07981 -0.00386 0.01269 -0.00546 BO31 -0.10775 -0.08729 -0.09531 0.00261 0.00071 0.01691 BO41 -0.08286 -0.09411 -0.10449 -0.01259 -0.00305 0.00460 BO51 0.57862 0.60431 0.57740 0.01741 0.03282 -0.01753 BO65 -0.25107 -0.27096 -0.27497 -0.01292 -0.00778 0.00022 BO75 0.45600 0.45586 0.57680 -0.10583 0.06309 0.08392 BO87 -0.32725 -0.33229 -0.32909 -0.00059 -0.00256 0.00016 BO97 -0.25500 -0.27223 -0.28180 -0.01010 -0.00510 0.00376 BO107 -0.25935 -0.26176 -0.26281 -0.00341 -0.00192 0.01266 BO115 -0.30682 -0.30061 -0.30141 -0.00079 -0.00257 -0.00117 OCTUPOLES N1 0.17962 0.21232 -0.04077 0.13629 -0.01698 0.07168 -0.07221 0.11745 0.02854 -0.03605 H2 -0.04398 0.02412 -0.06828 0.00735 -0.02464 -0.01447 -0.02567 -0.00884 0.00347 -0.00206 H3 0.01025 0.07688 0.02105 0.02753 0.01231 0.00430 -0.00468 0.00617 0.03218 -0.00404 H4 0.07508 -0.00928 -0.04547 0.00106 -0.00899 0.02844 -0.02040 0.03238 0.00520 -0.00348 C5 0.78756 0.94614 -0.28095 0.21496 -0.10404 0.22311 -0.02657 0.18798 0.40763 0.03392 H6 -0.02816 -0.05679 -0.03592 -0.01951 -0.01336 -0.01062 -0.00988 -0.01016 -0.01584 -0.00133 C7 -0.29378 0.03696 -0.19059 0.11174 -0.04221 -0.00646 -0.14419 -0.01772 -0.10225 -0.06705 H8 0.05902 -0.05968 0.03122 -0.01562 0.00895 0.01961 0.01605 0.01813 -0.02823 0.00202 H9 -0.00459 0.01850 0.09621 0.00981 0.02880 -0.00430 0.03400 -0.00570 -0.00447 0.00280 H10 -0.03783 -0.06183 0.04677 -0.01904 0.01449 -0.00987 0.01423 -0.01308 -0.02171 -0.00123 H000 -0.07488 -0.00969 0.00235 -0.00778 0.00017 -0.02393 0.00007 -0.02671 -0.00300 0.00077 BO21 0.10638 -0.14178 0.38188 -0.05033 0.12418 0.03639 0.12816 0.03622 -0.04794 -0.00058 BO31 -0.08216 -0.36682 -0.21111 -0.12116 -0.06991 -0.02778 -0.07271 -0.02903 -0.12204 -0.00064 BO41 -0.33921 0.17447 0.08808 0.05946 0.02962 -0.11137 0.03219 -0.11186 0.06008 -0.00015 BO51 -0.06947 -0.53769 -0.05736 -0.26458 0.02945 -0.05995 -0.01401 0.01199 -0.17792 0.00675 BO65 -0.27795 0.58753 0.72718 0.20585 0.24390 -0.08545 0.24522 -0.08127 0.19898 -0.00027 BO75 0.19819 -0.49933 0.33064 -0.16355 0.13094 0.07074 0.10072 0.05936 -0.15532 0.01027 BO87 -0.83872 0.26919 0.28338 0.09135 0.09424 -0.28040 0.09494 -0.27790 0.08976 0.00041 BO97 0.11825 -0.76770 -0.63481 -0.26597 -0.21619 0.03252 -0.21297 0.03116 -0.25847 0.00188 BO107 0.58194 0.65945 -0.10277 0.21239 -0.04078 0.19250 -0.02964 0.18975 0.22534 0.00086 BO115 0.64808 -0.48398 -0.04511 -0.16359 -0.01462 0.21515 -0.01665 0.21353 -0.16180 0.00035 ***** WARNING ***** NO $DAMPGS CHARGE PENETRATION SCREENING INPUT WAS FOUND, CONTINUING... THIS INPUT GROUP LETS YOU ASSIGN EXACTLY EQUAL SCREENING EXPONENTS TO ANY SYMMETRY EQUIVALENT ATOMS AND BOND CENTERS, AND IT IS USUALLY A VERY GOOD IDEA TO ENTER THIS DATA. NUMBER OF OPTIMIZED PARAMETERS IS 21 INITIAL VALUES OF SCREENING PARAMETERS ARE: NAME COEF EXP N1 1.00000 2.00000 H2 1.00000 2.00000 H3 1.00000 2.00000 H4 1.00000 2.00000 C5 1.00000 2.00000 H6 1.00000 2.00000 C7 1.00000 2.00000 H8 1.00000 2.00000 H9 1.00000 2.00000 H10 1.00000 2.00000 H000 1.00000 2.00000 BO21 1.00000 4.00000 BO31 1.00000 4.00000 BO41 1.00000 4.00000 BO51 1.00000 4.00000 BO65 1.00000 4.00000 BO75 1.00000 4.00000 BO87 1.00000 4.00000 BO97 1.00000 4.00000 BO107 1.00000 4.00000 BO115 1.00000 4.00000 QUANTUM ELECTROSTATIC POTENTIAL GRID IS GENERATED BY $PDC PTSEL=GEODESIC POINT SELECTION IS USING VDWSCL= 0.700 MEMORY FOR PDCPTS: 308232 GAVEZZOTTI RADII USED FOR CHARGE FITTING EFP CENTER VDW RADIUS N1 2.83 BOHR H2 2.27 BOHR H3 2.27 BOHR H4 2.27 BOHR C5 2.83 BOHR H6 2.27 BOHR C7 2.83 BOHR H8 2.27 BOHR H9 2.27 BOHR H10 2.27 BOHR H000 2.27 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 2 AND 1 BO21 2.55 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 3 AND 1 BO31 2.55 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 4 AND 1 BO41 2.55 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 5 AND 1 BO51 2.83 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 6 AND 5 BO65 2.55 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 7 AND 5 BO75 2.83 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 8 AND 7 BO87 2.55 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 9 AND 7 BO97 2.55 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 10 AND 7 BO107 2.55 BOHR RADIUS FOR BOND MID-POINT BETWEEN ATOMS 11 AND 5 BO115 2.55 BOHR {3,5+}NH,NK TEMPLATE USED, NH= 3 NK= 0 NUMBER OF POINTS SELECTED FOR FITTING = 6858 TO SIMULATE EVEN POINT DENSITY IN GEODES GRID TOTAL NUMBER OF POINTS WAS ARTIFICIALLY INCREASED TO 42343 DAMPING COMPUTATION NEEDS 76551 WORDS PLUS 228782 WORDS ----- THE ELECTROSTATIC POTENTIAL GRID CONTAINS 6858 POINTS ----- ----- THE QUANTUM POTENTIAL HAS BEEN GENERATED ON THE GRID ----- ----- THE UNSCREENED CLASSICAL POTENTIAL GRID HAS BEEN GENERATED ----- ELECTROSTATIC POTENTIAL CPU TIME: QUANTUM= 1.3, CLASSICAL= 0.00 *** SINGLE EXPONENTIAL USED AS DAMPING FUNCTION *** CHARGE-CHARGE SCREENING WILL BE PERFORMED FITTING SCREENED MULTIPOLE CLASSICAL POTENTIAL TO THE QUANTUM POTENTIAL... INITIAL ALPHAS ARE 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 4.000 4.000 4.000 4.000 INITIAL ALPHAS ARE 4.000 4.000 4.000 4.000 4.000 4.000 INITIAL CHI^2 = 1.75523210 POWELL PROCEDURE, ITERATION 1 CHI^2 = 1.17256666 POWELL PROCEDURE, ITERATION 2 CHI^2 = 1.09049714 POWELL PROCEDURE, ITERATION 3 CHI^2 = 0.93342724 POWELL PROCEDURE, ITERATION 4 CHI^2 = 0.90185944 POWELL PROCEDURE, ITERATION 5 CHI^2 = 0.88639130 POWELL PROCEDURE, ITERATION 6 CHI^2 = 0.87202869 POWELL PROCEDURE, ITERATION 7 CHI^2 = 0.87018591 POWELL PROCEDURE, ITERATION 8 CHI^2 = 0.86929862 POWELL PROCEDURE, ITERATION 9 CHI^2 = 0.86808583 POWELL PROCEDURE, ITERATION 10 CHI^2 = 0.86761118 POWELL PROCEDURE, ITERATION 11 CHI^2 = 0.86608264 POWELL PROCEDURE, ITERATION 12 CHI^2 = 0.86576271 POWELL PROCEDURE, ITERATION 13 CHI^2 = 0.86449088 POWELL PROCEDURE, ITERATION 14 CHI^2 = 0.86424110 POWELL PROCEDURE, ITERATION 15 CHI^2 = 0.86366416 POWELL PROCEDURE, ITERATION 16 CHI^2 = 0.86358668 POWELL PROCEDURE, ITERATION 17 CHI^2 = 0.86345401 POWELL PROCEDURE, ITERATION 18 CHI^2 = 0.86342478 POWELL PROCEDURE, ITERATION 19 CHI^2 = 0.86331961 POWELL PROCEDURE, ITERATION 20 CHI^2 = 0.86329364 POWELL PROCEDURE, ITERATION 21 CHI^2 = 0.86322317 POWELL PROCEDURE, ITERATION 22 CHI^2 = 0.86321515 POWELL PROCEDURE, ITERATION 23 CHI^2 = 0.86319430 POWELL PROCEDURE, ITERATION 24 CHI^2 = 0.86319042 POWELL PROCEDURE, ITERATION 25 CHI^2 = 0.86318211 POWELL PROCEDURE, ITERATION 26 CHI^2 = 0.86318112 FUNCTION WAS EVALUATED 6340 TIMES POWELL MINIMIZATION PROCEDURE CONVERGED IN 27 ITERATIONS ENDING VALUE OF CHI^2 IS 0.86317976 OPTIMIZED NONLINEAR PARAMETERS ARE 2.1023 2.5572 2.3922 2.3992 2.1367 1.7698 1.9439 1.7344 1.7352 1.7973 1.8520 1.3390 1.4847 1.5351 10.0000 1.8307 1.5000 1.5982 1.5766 1.6383 1.4267 POWELL PROCEDURE REQUIRED 57.3 SECONDS ----- OPTIMIZED SCREENING PARAMETERS ----- NAME X Y Z COEF ALPHA N1 90.2722 106.9396 42.6511 1.0000000000 2.1023201399 H2 89.4596 107.5065 40.9504 1.0000000000 2.5572247872 H3 90.4423 108.4703 43.8605 1.0000000000 2.3921984323 H4 92.0297 106.1081 42.4055 1.0000000000 2.3992183164 C5 88.3636 105.0688 43.7661 1.0000000000 2.1367402019 H6 88.2691 103.5759 42.3677 1.0000000000 1.7697746916 C7 89.3651 103.8215 46.1849 1.0000000000 1.9439167654 H8 91.3116 103.1601 45.8070 1.0000000000 1.7343881109 H9 89.4596 105.2955 47.6778 1.0000000000 1.7352395568 H10 88.2124 102.2531 46.9786 1.0000000000 1.7973186202 H000 86.4380 105.7245 43.9097 1.0000000000 1.8520171585 BO21 89.8659 107.2231 41.8007 1.0000000000 1.3390129481 BO31 90.3572 107.7049 43.2558 1.0000000000 1.4847349104 BO41 91.1509 106.5239 42.5283 1.0000000000 1.5350521600 BO51 89.3179 106.0042 43.2086 1.0000000000 10.0000000000 BO65 88.3163 104.3223 43.0669 1.0000000000 1.8307223938 BO75 88.8644 104.4452 44.9755 1.0000000000 1.5000000000 BO87 90.3384 103.4908 45.9959 1.0000000000 1.5981536002 BO97 89.4124 104.5585 46.9313 1.0000000000 1.5766436917 BO107 88.7888 103.0373 46.5817 1.0000000000 1.6382940693 BO115 87.4008 105.3966 43.8379 1.0000000000 1.4267297976 STATISTICS FOR UNSCREENED MULTIPOLES ------------------------------------ AVERAGE UNSIGNED ERROR ( 6858 PTS) = 4.671875E+00 RMS DEVIATION ( 6858 PTS) = 1.063408E+01 RMS DEVIATION (ERR > THRSH/8) ( 2 PTS) = 9.554609E+01 RMS DEVIATION (ERR > THRSH/4) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH/2) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH) ( 0 PTS) = 0.000000E+00 EFFECTIVE AV. UNSIGNED ERROR ( 42343 PTS) = 7.566709E-01 EFFECTIVE RMS DEVIATION ( 42343 PTS) = 4.279384E+00 STATISTICS FOR SCREENED MULTIPOLES ---------------------------------- AVERAGE UNSIGNED ERROR ( 6858 PTS) = 8.505131E-01 RMS DEVIATION ( 6858 PTS) = 1.980693E+00 RMS DEVIATION (ERR > THRSH/8) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH/4) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH/2) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH) ( 0 PTS) = 0.000000E+00 EFFECTIVE AV. UNSIGNED ERROR ( 42343 PTS) = 1.377517E-01 EFFECTIVE RMS DEVIATION ( 42343 PTS) = 7.970740E-01 GRID POINTS WITH ERRORS (QUANTUM - EITHER FIT) GREATER THAN 500.00 KCAL/MOL POINT CENTER DISTANCE X Y Z QUANTUM DIFF DIFF FROM ORIGIN SCREEN NOSCREEN ..... DONE WITH CHARGE PENETRATION SCREENING ..... STEP CPU TIME = 58.61 TOTAL CPU TIME = 72.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.6 SECONDS, CPU UTILIZATION IS 99.97% *** SINGLE GAUSSIAN USED AS DAMPING FUNCTION *** FITTING SCREENED MULTIPOLE CLASSICAL POTENTIAL TO THE QUANTUM POTENTIAL... INITIAL ALPHAS ARE 1.084 1.084 1.084 1.084 1.084 1.084 1.084 1.084 1.084 1.084 1.084 4.335 4.335 4.335 4.335 INITIAL ALPHAS ARE 4.335 4.335 4.335 4.335 4.335 4.335 INITIAL CHI^2 = 2.83782072 POWELL PROCEDURE, ITERATION 1 CHI^2 = 1.56163678 POWELL PROCEDURE, ITERATION 2 CHI^2 = 1.46609722 POWELL PROCEDURE, ITERATION 3 CHI^2 = 1.43696255 POWELL PROCEDURE, ITERATION 4 CHI^2 = 1.39881560 POWELL PROCEDURE, ITERATION 5 CHI^2 = 1.35217023 POWELL PROCEDURE, ITERATION 6 CHI^2 = 1.30573795 POWELL PROCEDURE, ITERATION 7 CHI^2 = 1.26603960 POWELL PROCEDURE, ITERATION 8 CHI^2 = 1.23425079 POWELL PROCEDURE, ITERATION 9 CHI^2 = 1.20818933 POWELL PROCEDURE, ITERATION 10 CHI^2 = 1.18695387 POWELL PROCEDURE, ITERATION 11 CHI^2 = 1.17050218 POWELL PROCEDURE, ITERATION 12 CHI^2 = 1.15821626 POWELL PROCEDURE, ITERATION 13 CHI^2 = 1.14953867 POWELL PROCEDURE, ITERATION 14 CHI^2 = 1.14107614 POWELL PROCEDURE, ITERATION 15 CHI^2 = 1.13849009 POWELL PROCEDURE, ITERATION 16 CHI^2 = 1.13752967 POWELL PROCEDURE, ITERATION 17 CHI^2 = 1.13669560 POWELL PROCEDURE, ITERATION 18 CHI^2 = 1.13654763 POWELL PROCEDURE, ITERATION 19 CHI^2 = 1.13637638 POWELL PROCEDURE, ITERATION 20 CHI^2 = 1.13627685 POWELL PROCEDURE, ITERATION 21 CHI^2 = 1.13624508 POWELL PROCEDURE, ITERATION 22 CHI^2 = 1.13619176 POWELL PROCEDURE, ITERATION 23 CHI^2 = 1.13614358 POWELL PROCEDURE, ITERATION 24 CHI^2 = 1.13597568 POWELL PROCEDURE, ITERATION 25 CHI^2 = 1.13595375 FUNCTION WAS EVALUATED 6728 TIMES POWELL MINIMIZATION PROCEDURE CONVERGED IN 26 ITERATIONS ENDING VALUE OF CHI^2 IS 1.13593550 OPTIMIZED NONLINEAR PARAMETERS ARE 1.3734 1.8105 2.1505 2.5466 1.2170 1.0942 0.7622 0.8726 0.8714 0.9036 1.5234 0.4594 0.4233 0.4121 10.0000 0.5702 0.5347 9.8816 9.9282 9.9998 0.4239 POWELL PROCEDURE REQUIRED 59.7 SECONDS ----- OPTIMIZED SCREENING PARAMETERS ----- NAME X Y Z COEF ALPHA N1 90.2722 106.9396 42.6511 1.0000000000 1.3734464426 H2 89.4596 107.5065 40.9504 1.0000000000 1.8105367780 H3 90.4423 108.4703 43.8605 1.0000000000 2.1505363018 H4 92.0297 106.1081 42.4055 1.0000000000 2.5465529746 C5 88.3636 105.0688 43.7661 1.0000000000 1.2169977358 H6 88.2691 103.5759 42.3677 1.0000000000 1.0941666220 C7 89.3651 103.8215 46.1849 1.0000000000 0.7622019496 H8 91.3116 103.1601 45.8070 1.0000000000 0.8726048887 H9 89.4596 105.2955 47.6778 1.0000000000 0.8714224839 H10 88.2124 102.2531 46.9786 1.0000000000 0.9035867872 H000 86.4380 105.7245 43.9097 1.0000000000 1.5233637676 BO21 89.8659 107.2231 41.8007 1.0000000000 0.4593897453 BO31 90.3572 107.7049 43.2558 1.0000000000 0.4232692186 BO41 91.1509 106.5239 42.5283 1.0000000000 0.4121473187 BO51 89.3179 106.0042 43.2086 1.0000000000 10.0000000000 BO65 88.3163 104.3223 43.0669 1.0000000000 0.5702129433 BO75 88.8644 104.4452 44.9755 1.0000000000 0.5347309171 BO87 90.3384 103.4908 45.9959 1.0000000000 9.8815774386 BO97 89.4124 104.5585 46.9313 1.0000000000 9.9282169972 BO107 88.7888 103.0373 46.5817 1.0000000000 9.9997812862 BO115 87.4008 105.3966 43.8379 1.0000000000 0.4238746303 STATISTICS FOR UNSCREENED MULTIPOLES ------------------------------------ AVERAGE UNSIGNED ERROR ( 6858 PTS) = 4.671875E+00 RMS DEVIATION ( 6858 PTS) = 1.063408E+01 RMS DEVIATION (ERR > THRSH/8) ( 2 PTS) = 9.554609E+01 RMS DEVIATION (ERR > THRSH/4) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH/2) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH) ( 0 PTS) = 0.000000E+00 EFFECTIVE AV. UNSIGNED ERROR ( 42343 PTS) = 7.566709E-01 EFFECTIVE RMS DEVIATION ( 42343 PTS) = 4.279384E+00 STATISTICS FOR SCREENED MULTIPOLES ---------------------------------- AVERAGE UNSIGNED ERROR ( 6858 PTS) = 1.018471E+00 RMS DEVIATION ( 6858 PTS) = 2.487954E+00 RMS DEVIATION (ERR > THRSH/8) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH/4) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH/2) ( 0 PTS) = 0.000000E+00 RMS DEVIATION (ERR > THRSH) ( 0 PTS) = 0.000000E+00 EFFECTIVE AV. UNSIGNED ERROR ( 42343 PTS) = 1.649546E-01 EFFECTIVE RMS DEVIATION ( 42343 PTS) = 1.001207E+00 GRID POINTS WITH ERRORS (QUANTUM - EITHER FIT) GREATER THAN 500.00 KCAL/MOL POINT CENTER DISTANCE X Y Z QUANTUM DIFF DIFF FROM ORIGIN SCREEN NOSCREEN ..... DONE WITH CHARGE PENETRATION SCREENING ..... STEP CPU TIME = 59.73 TOTAL CPU TIME = 132.4 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 132.4 SECONDS, CPU UTILIZATION IS 99.98% PROCESSING $STONE INPUT... THE NUMBER OF "BOUNDARY" CORE MOS IS 0 THE NUMBER OF MOS WITH ZERO OCCUPATION NUMBER IS 0 **************************************** MULTIPOLE EXPANSION FOR EVERY LMO AT ITS CENTROID USING ITS OWN ELECTRON DENSITY - NANDUN THELLAMUREGE AND HUI LI - **************************************** MULTIPOLE EXPANSION FOR LMO 1 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 2 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 3 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 4 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 5 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 6 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 7 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 8 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 9 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 10 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 11 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 12 TOTAL ELECTRON CHARGE = -2.0000000000 MULTIPOLE EXPANSION FOR LMO 13 TOTAL ELECTRON CHARGE = -2.0000000000 DONE WITH LMO EXPANSION. STEP CPU TIME = 0.01 TOTAL CPU TIME = 132.4 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 132.4 SECONDS, CPU UTILIZATION IS 99.98% 4407117 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Dec 16 15:51:09 2019 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 132.206 + 0.222 = 132.429 1: 74.63 + 60.374 = 134.437 ---------------------------------------- Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL unset echo ----- accounting info ----- Files used on the master node scc-ad8 were: -rwxr--r-- 1 shwei scv 777 Dec 16 15:48 /scratch/1752208.1.a/a_1.F05* -rw-r--r-- 1 shwei scv 4515536 Dec 16 15:49 /scratch/1752208.1.a/a_1.F09 -rw-r--r-- 1 shwei scv 88473600 Dec 16 15:49 /scratch/1752208.1.a/a_1.F10 -rw-r--r-- 1 shwei scv 0 Dec 16 15:39 /scratch/1752208.1.a/a_1.lis -rw-r--r-- 1 shwei scv 8 Dec 16 15:48 /scratch/1752208.1.a/a_1.nodes.mpd /scratch/1752208.1.a/a_1.lis: File exists.