Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/gamess/gamess.00.x /home/webmo/webmo/yamnor/87/input ******************************************************* * * * GAMESS VERSION = 30 SEP 2021 (R2 Patch 1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT LINUX VERSION ***************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, HUI LI, SHUHUA LI, WEI LI, JESSE LUTZ, ALEKSANDR O. LYKHIN, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JORGE LUIS GALVEZ VALLEJO (WEBSITE ADMINISTRATOR), PENG XU EXECUTION OF GAMESS BEGUN 06:19:16 12-MAR-2022 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> RUNTYP=ENERGY INPUT CARD> TDDFT=SPNFLP INPUT CARD> SCFTYP=ROHF INPUT CARD> DFTTYP=BHHLYP INPUT CARD> ICHARG=0 INPUT CARD> MULT=3 INPUT CARD> COORD=UNIQUE INPUT CARD> $END INPUT CARD> $SYSTEM INPUT CARD> MWORDS=128 INPUT CARD> $END INPUT CARD> $BASIS INPUT CARD> GBASIS=N31 NGAUSS=6 NDFUNC=1 INPUT CARD> $END INPUT CARD> $TDDFT INPUT CARD> NSTATE=3 INPUT CARD> TAMMD=.T. INPUT CARD> $END INPUT CARD> $DATA INPUT CARD>C2H4 INPUT CARD>C1 1 INPUT CARD>C 6 0.00000000 0.00000000 0.00000000 INPUT CARD>C 6 -1.39387838 -0.02023373 0.05708308 INPUT CARD>H 1 -2.02405816 -0.69695202 0.61316012 INPUT CARD>H 1 -1.99290168 0.59587111 -0.65717732 INPUT CARD>H 1 0.70303672 0.57666607 0.58418458 INPUT CARD>H 1 0.52478100 -0.71663905 -0.63734377 INPUT CARD> $END INPUT CARD> 128000000 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 --------- C2H4 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 -2.6340481984 -0.0382362054 0.1078713797 H 1.0 -3.8249153056 -1.3170483444 1.1587046134 H 1.0 -3.7660380957 1.1260331219 -1.2418850601 H 1.0 1.3285467601 1.0897408587 1.1039487825 H 1.0 0.9916922936 -1.3542514366 -1.2044050853 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3951935 * 2.2267732 * 2.1814219 * 1.0807757 * 2 C 1.3951935 * 0.0000000 1.0790254 * 1.1173997 * 2.2430288 * 3 H 2.2267732 * 1.0790254 * 0.0000000 1.8127657 * 3.0099816 4 H 2.1814219 * 1.1173997 * 1.8127657 * 0.0000000 2.9680687 * 5 H 1.0807757 * 2.2430288 * 3.0099816 2.9680687 * 0.0000000 6 H 1.0932400 * 2.1560294 * 2.8391422 * 2.8393313 * 1.7878883 * 6 H 1 C 1.0932400 * 2 C 2.1560294 * 3 H 2.8391422 * 4 H 2.8393313 * 5 H 1.7878883 * 6 H 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) C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 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 9 S 23 18.7311370 0.033494604338 9 S 24 2.8253944 0.234726953484 9 S 25 0.6401217 0.813757326146 10 S 26 0.1612778 1.000000000000 H 11 S 27 18.7311370 0.033494604338 11 S 28 2.8253944 0.234726953484 11 S 29 0.6401217 0.813757326146 12 S 30 0.1612778 1.000000000000 H 13 S 31 18.7311370 0.033494604338 13 S 32 2.8253944 0.234726953484 13 S 33 0.6401217 0.813757326146 14 S 34 0.1612778 1.000000000000 H 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 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 38 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 = 6 THE NUCLEAR REPULSION ENERGY IS 32.3646136204 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=BHHLYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=BHHLYP TDDFT =SPNFLP MULT = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 128000000 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= 128000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 ---------------- 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 38 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= T ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 3 IROOT = 1 MULT = 3 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F TRNSD = F TAMMD = T TPA = F ALPHA = F BETA = F PFREQ = 0.00 0.00 NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 38 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.14% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 76.36% ------------- 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 15726 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.77% ---------------------- 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 90532 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 741 INTEGRALS, T= 0.00 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 = 3223 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 969 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 8213 II,JST,KST,LST = 9 1 1 1 NREC = 7 INTLOC = 6131 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 6037 II,JST,KST,LST = 11 1 1 1 NREC = 9 INTLOC = 7437 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC =10419 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 87 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC = 6517 II,JST,KST,LST = 15 1 1 1 NREC = 14 INTLOC =14863 II,JST,KST,LST = 16 1 1 1 NREC = 16 INTLOC =10188 SCHWARZ INEQUALITY TEST SKIPPED 25 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262642 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.45% --------------------------- RO-BHHLYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 32.3646136204 MAXIT = 30 NPUNCH= 2 MULT= 3 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 MEMORY REQUIRED FOR UHF/ROHF ITERS= 270124 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88 DFT THRESHOLD =.230E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -77.7547272382 -77.7547272382 0.130748552 0.419755890 2 1 -77.9456573361 -0.1909300979 0.040720241 0.028223069 3 2 -77.9501570073 -0.0044996712 0.009424745 0.017985787 4 3 -77.9505381828 -0.0003811756 0.003916792 0.002559154 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.4227782484 -0.4722400656 0.035136387 0.063269966 6 5 -78.4257775433 -0.0029992950 0.018101433 0.015409720 7 6 -78.4260723683 -0.0002948249 0.007739511 0.010936080 8 7 -78.4264127986 -0.0003404304 0.000163027 0.000112514 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 9 8 -78.4266422470 -0.0002294483 0.000441265 0.000877006 10 9 -78.4266430043 -0.0000007574 0.000096266 0.000083093 11 10 -78.4266430194 -0.0000000150 0.000053019 0.000069494 12 11 -78.4266430278 -0.0000000085 0.000010279 0.000012791 13 12 -78.4266430282 -0.0000000004 0.000001285 0.000000659 14 13 -78.4266430282 0.0000000000 0.000000481 0.000000519 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.1 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) THE CONVERGED ORBITALS WILL UNDERGO GUEST/SAUNDERS CANONICALIZATION FOR SPIN-FLIP TDDFT. FINAL RO-BHHLYP ENERGY IS -78.4266430282 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3637347076 TOTAL ELECTRON NUMBER = 15.9999783356 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.5901 -10.5879 -0.8484 -0.6702 -0.4940 A A A A A 1 C 1 S 0.168062 0.979560 -0.157125 0.121388 0.010257 2 C 1 S 0.006667 0.040071 0.305855 -0.240098 -0.026962 3 C 1 X 0.000415 -0.000303 -0.092509 -0.169374 0.359761 4 C 1 Y -0.000014 -0.000103 -0.009890 0.004223 0.029546 5 C 1 Z -0.000008 0.000057 0.004223 -0.003146 0.074177 6 C 1 S 0.001129 -0.012376 0.242540 -0.245395 -0.002155 7 C 1 X -0.001759 0.000906 -0.004343 -0.059484 0.131271 8 C 1 Y -0.000001 0.000288 -0.004134 0.004367 0.015840 9 C 1 Z 0.000018 0.000029 0.001695 -0.000695 0.029863 10 C 1 XX -0.001519 -0.006019 0.013596 0.003336 -0.006924 11 C 1 YY -0.001242 -0.006574 -0.006340 -0.003250 0.008368 12 C 1 ZZ -0.001247 -0.006588 -0.007465 -0.001728 0.008088 13 C 1 XY 0.000015 0.000041 0.001083 -0.000641 0.007951 14 C 1 XZ 0.000019 0.000035 0.000014 -0.002430 0.002926 15 C 1 YZ 0.000074 0.000160 0.009863 -0.015180 0.008245 16 C 2 S 0.979512 -0.168434 -0.155322 -0.123446 0.007902 17 C 2 S 0.039910 -0.007067 0.302283 0.244125 -0.022102 18 C 2 X 0.000168 -0.000496 0.095420 -0.158366 -0.353729 19 C 2 Y -0.000098 0.000019 -0.005255 -0.018552 -0.140895 20 C 2 Z -0.000128 0.000029 -0.009900 -0.002977 0.141279 21 C 2 S -0.011302 0.005156 0.241695 0.250317 0.003276 22 C 2 X -0.000337 0.001910 0.005672 -0.056929 -0.127024 23 C 2 Y 0.000032 -0.000062 -0.002095 -0.007653 -0.059877 24 C 2 Z 0.000320 -0.000011 -0.004839 -0.003174 0.055356 25 C 2 XX -0.006175 0.000573 0.013391 -0.003698 -0.007884 26 C 2 YY -0.006581 0.001016 -0.006726 0.002872 0.010565 27 C 2 ZZ -0.006599 0.001019 -0.007061 0.002148 0.006224 28 C 2 XY 0.000077 -0.000018 0.001226 0.002883 0.010795 29 C 2 XZ -0.000045 0.000042 -0.000577 0.000216 -0.004262 30 C 2 YZ -0.000163 -0.000020 -0.009644 -0.015129 -0.008888 31 H 3 S -0.000310 -0.000068 0.083984 0.151758 0.215751 32 H 3 S 0.002154 -0.000121 0.016422 0.068644 0.171164 33 H 4 S -0.000196 -0.000087 0.082040 0.133366 0.002777 34 H 4 S 0.002203 0.000046 0.016957 0.060975 0.002121 35 H 5 S -0.000137 -0.000284 0.083627 -0.151877 0.163089 36 H 5 S 0.000706 0.002023 0.016788 -0.068670 0.126934 37 H 6 S -0.000176 -0.000167 0.087811 -0.137789 0.054575 38 H 6 S 0.000723 0.002176 0.017445 -0.062474 0.044806 6 7 8 9 10 -0.4804 -0.4719 -0.1249 -0.1184 0.1786 A A A A A 1 C 1 S -0.000510 -0.008722 -0.009062 -0.005459 0.100608 2 C 1 S 0.001249 0.022353 0.022547 0.010465 -0.114868 3 C 1 X 0.023426 -0.182081 -0.020704 0.001764 -0.056781 4 C 1 Y 0.318768 0.077380 0.319631 0.259881 -0.003408 5 C 1 Z 0.241800 0.189161 -0.285689 -0.323179 -0.019400 6 C 1 S 0.001076 0.012050 0.025743 0.037659 -1.449266 7 C 1 X 0.008925 -0.069345 -0.008747 0.000377 -0.241520 8 C 1 Y 0.136176 0.040312 0.284106 0.233048 0.005162 9 C 1 Z 0.109585 0.077471 -0.251419 -0.291027 -0.022902 10 C 1 XX 0.005157 0.005435 0.000961 -0.003461 0.016016 11 C 1 YY -0.004902 -0.006428 -0.001562 0.000705 0.005220 12 C 1 ZZ -0.001086 -0.004363 -0.001064 0.001656 0.005230 13 C 1 XY 0.011558 0.013783 0.018745 -0.017448 0.001271 14 C 1 XZ 0.018799 -0.002229 0.016180 -0.019381 0.001572 15 C 1 YZ -0.003220 -0.006552 -0.002343 0.001078 0.005708 16 C 2 S -0.005485 -0.008475 0.008422 -0.005385 -0.120101 17 C 2 S 0.011748 0.023303 -0.017163 0.011296 0.147904 18 C 2 X -0.011227 0.199400 0.020506 -0.026653 -0.096859 19 C 2 Y 0.202469 -0.208219 -0.313383 0.278915 0.009735 20 C 2 Z -0.076770 0.276160 -0.269085 0.327260 -0.033834 21 C 2 S 0.016922 0.002095 -0.037971 0.022951 1.744624 22 C 2 X -0.006447 0.077722 0.025383 -0.016723 -0.370080 23 C 2 Y 0.082260 -0.097540 -0.277958 0.248888 0.002287 24 C 2 Z -0.041242 0.123371 -0.235227 0.295678 -0.098146 25 C 2 XX -0.000669 0.005860 0.000678 -0.000927 -0.014065 26 C 2 YY -0.001036 -0.002572 0.001126 0.000345 -0.006513 27 C 2 ZZ 0.002227 -0.009410 -0.000498 -0.000660 -0.006783 28 C 2 XY 0.000763 0.016419 0.019200 0.016489 0.000240 29 C 2 XZ 0.015424 -0.010221 -0.017569 -0.019031 -0.001735 30 C 2 YZ -0.002073 0.005860 -0.000661 0.000091 0.004932 31 H 3 S -0.095007 0.116559 0.078586 0.062754 -0.045402 32 H 3 S -0.077498 0.096990 0.121832 0.104013 -1.049039 33 H 4 S 0.112357 -0.244532 -0.070996 -0.079684 -0.055302 34 H 4 S 0.093799 -0.207351 -0.111907 -0.123743 -1.144413 35 H 5 S 0.204356 0.030582 0.061242 -0.075615 0.051304 36 H 5 S 0.166969 0.025656 0.093972 -0.120785 0.954846 37 H 6 S -0.214911 -0.149934 -0.080103 0.072751 0.037020 38 H 6 S -0.177746 -0.127658 -0.126560 0.116613 0.786800 11 12 13 14 15 0.1946 0.2444 0.2497 0.3625 0.5668 A A A A A 1 C 1 S -0.094182 -0.009105 0.003348 0.081153 -0.021298 2 C 1 S 0.145153 0.025629 -0.009419 -0.066243 -0.301646 3 C 1 X 0.185685 -0.010424 -0.043922 0.200183 0.558106 4 C 1 Y -0.046621 0.133255 -0.277230 0.018221 -0.037162 5 C 1 Z -0.029160 0.164501 -0.247057 0.007984 -0.107979 6 C 1 S 1.646048 0.078368 -0.073465 -2.477689 -0.141920 7 C 1 X 0.664071 0.020361 -0.161408 2.698450 -0.991942 8 C 1 Y -0.164336 0.225138 -1.153609 0.028689 0.060673 9 C 1 Z -0.068335 0.833801 -0.752104 -0.034454 0.106990 10 C 1 XX 0.005369 -0.000420 0.003327 0.014446 -0.109278 11 C 1 YY -0.005901 0.002561 -0.001030 -0.010256 0.015164 12 C 1 ZZ -0.006212 -0.000865 -0.003125 -0.008756 0.012901 13 C 1 XY 0.000479 -0.017214 -0.006558 -0.003122 -0.004124 14 C 1 XZ 0.002105 0.013965 0.010373 -0.000927 0.006234 15 C 1 YZ 0.004993 0.002734 -0.000273 -0.022053 0.007653 16 C 2 S -0.067333 0.008571 0.012778 -0.082088 -0.020857 17 C 2 S 0.114990 -0.019094 -0.002324 0.068325 -0.301346 18 C 2 X -0.169402 -0.020576 0.044348 0.198204 -0.572358 19 C 2 Y 0.002982 0.257958 0.168165 0.036205 0.014466 20 C 2 Z -0.026751 -0.274285 -0.129195 -0.012502 -0.058886 21 C 2 S 1.209755 -0.121064 -0.384164 2.517312 -0.127389 22 C 2 X -0.584860 -0.046423 0.104885 2.671944 1.009085 23 C 2 Y 0.038165 0.773189 0.867743 0.142312 -0.027897 24 C 2 Z -0.081485 -1.107384 -0.200952 -0.171715 0.032408 25 C 2 XX 0.008176 0.003945 0.001405 -0.013298 -0.106760 26 C 2 YY -0.004813 -0.000600 -0.001132 0.009313 0.013983 27 C 2 ZZ -0.003830 -0.002224 0.002788 0.009341 0.014512 28 C 2 XY -0.001000 0.011704 -0.014472 -0.001884 -0.004190 29 C 2 XZ -0.000563 0.005916 -0.016460 0.002520 0.004164 30 C 2 YZ -0.005962 0.001873 -0.000474 -0.022477 -0.007950 31 H 3 S -0.005424 0.018305 0.006724 0.024762 -0.000179 32 H 3 S -0.872543 1.452437 1.053933 0.746938 0.200128 33 H 4 S -0.011416 -0.023583 -0.009101 0.063697 0.060332 34 H 4 S -0.950226 -1.411388 -0.588846 0.334465 0.085301 35 H 5 S -0.008781 -0.006857 0.017121 -0.019914 -0.022096 36 H 5 S -1.069907 -0.827631 1.530022 -0.743246 0.234650 37 H 6 S -0.022636 0.019111 -0.014715 -0.062051 0.072449 38 H 6 S -1.293675 0.793276 -1.408392 -0.397677 0.064018 16 17 18 19 20 0.6555 0.6563 0.7197 0.7541 0.7799 A A A A A 1 C 1 S 0.004051 0.000021 -0.058619 -0.056023 0.015841 2 C 1 S 0.044834 -0.006418 0.057855 -0.418679 -0.069644 3 C 1 X 0.095616 0.017550 -0.613843 -0.225177 0.073923 4 C 1 Y 0.103234 -0.725618 -0.037110 0.056064 -0.497398 5 C 1 Z 0.092449 0.722018 -0.159833 0.318996 -0.329142 6 C 1 S -0.044743 -0.132843 -0.107486 1.226426 0.255897 7 C 1 X -0.328962 -0.022113 1.084966 0.522787 0.126577 8 C 1 Y -0.267538 0.733187 0.227741 -0.178124 1.710046 9 C 1 Z -0.256990 -0.669925 0.525533 -0.963028 0.941773 10 C 1 XX 0.012147 -0.015004 -0.128732 -0.091681 0.027158 11 C 1 YY 0.000709 0.004395 0.020369 -0.037555 -0.001563 12 C 1 ZZ 0.007831 0.001941 0.019467 -0.015744 -0.013201 13 C 1 XY -0.005580 -0.000148 -0.060918 0.059362 -0.047761 14 C 1 XZ -0.009230 -0.008584 -0.027702 0.000834 -0.115947 15 C 1 YZ 0.009689 0.003416 -0.059026 -0.099000 0.017638 16 C 2 S -0.008600 0.003692 0.067181 -0.003725 -0.020711 17 C 2 S 0.031311 0.025155 0.090129 -0.435036 -0.055439 18 C 2 X 0.006391 -0.062951 -0.571704 -0.221677 0.247893 19 C 2 Y 0.719008 -0.086066 0.089516 0.253703 0.375343 20 C 2 Z 0.717078 0.111394 0.188774 -0.305801 -0.100171 21 C 2 S -0.154059 -0.068703 -0.109022 0.865936 0.451603 22 C 2 X -0.109684 0.196588 1.052264 -0.223546 -0.502384 23 C 2 Y -0.713073 0.239763 -0.056736 -0.655982 -1.414657 24 C 2 Z -0.670577 -0.279178 -0.489422 1.015658 0.178768 25 C 2 XX -0.011041 0.010219 0.146229 0.005713 -0.026130 26 C 2 YY 0.003052 0.006958 -0.002872 -0.052932 -0.011901 27 C 2 ZZ 0.005752 -0.005312 -0.012778 -0.025039 0.001285 28 C 2 XY 0.001608 -0.005668 0.048867 -0.076700 -0.008533 29 C 2 XZ 0.006389 0.012086 0.003119 0.034222 0.102995 30 C 2 YZ 0.007148 -0.003392 -0.082752 0.038548 0.033060 31 H 3 S -0.046831 0.190434 0.418669 -0.465266 -0.351580 32 H 3 S -0.026753 0.273767 0.201386 -0.476184 -0.504533 33 H 4 S -0.021442 -0.108053 0.256445 0.017744 0.138389 34 H 4 S -0.014852 -0.194375 0.105616 0.131964 0.097473 35 H 5 S 0.214524 -0.008849 -0.431355 -0.240003 -0.359099 36 H 5 S 0.295995 0.022920 -0.222920 -0.017009 -0.592491 37 H 6 S -0.092681 0.039095 -0.049343 -0.576375 0.377030 38 H 6 S -0.193869 0.025327 -0.104772 -0.407251 0.480959 21 22 23 24 25 0.7871 0.9579 0.9705 1.0244 1.0613 A A A A A 1 C 1 S 0.021291 0.010950 -0.005311 0.023182 0.013898 2 C 1 S 0.494191 -0.020331 0.147766 -0.441413 -1.098338 3 C 1 X -0.076172 -0.049129 -0.070597 -0.514199 -0.415549 4 C 1 Y 0.059362 -0.054575 -0.676729 -0.011706 -0.006927 5 C 1 Z 0.232452 0.026627 -0.638355 -0.046175 -0.012675 6 C 1 S -0.995895 0.030779 -0.335825 0.742031 2.165799 7 C 1 X -0.551239 0.072032 0.143302 0.803176 0.766463 8 C 1 Y 0.021060 0.216506 1.165530 0.057164 -0.003446 9 C 1 Z -0.857032 -0.128936 1.099633 0.141372 0.012448 10 C 1 XX 0.029872 0.014066 0.019817 -0.079593 -0.106740 11 C 1 YY 0.038019 -0.007905 -0.008000 0.002270 -0.027099 12 C 1 ZZ 0.040585 -0.008076 0.000629 -0.011546 -0.032988 13 C 1 XY 0.063065 -0.078118 0.142122 0.036957 0.007029 14 C 1 XZ -0.011110 0.081347 0.137131 0.000261 0.036092 15 C 1 YZ 0.064081 0.021578 -0.027945 0.099839 0.089699 16 C 2 S 0.046505 -0.009108 0.011344 -0.024128 0.008468 17 C 2 S 0.437145 0.246983 0.004253 0.624730 -1.014277 18 C 2 X -0.111374 -0.115344 -0.055388 -0.558095 0.292223 19 C 2 Y 0.246892 0.639914 0.046031 -0.184091 0.084173 20 C 2 Z -0.380020 -0.642525 0.046745 0.131208 -0.011650 21 C 2 S -1.225232 -0.441095 0.024025 -1.103223 2.059020 22 C 2 X 0.358436 0.181980 0.119939 0.892432 -0.541926 23 C 2 Y -0.752625 -1.130694 -0.167230 0.272965 -0.136885 24 C 2 Z 1.254263 1.109726 -0.169820 -0.255566 -0.001260 25 C 2 XX 0.069622 0.021245 0.019389 0.098036 -0.093231 26 C 2 YY 0.017918 0.017270 -0.006133 0.004300 -0.026527 27 C 2 ZZ 0.045727 -0.006323 -0.002788 0.015392 -0.029066 28 C 2 XY -0.072805 0.133189 -0.084766 -0.047368 0.019202 29 C 2 XZ 0.050951 -0.133306 -0.083435 0.027338 -0.021154 30 C 2 YZ -0.094056 0.033158 -0.012950 0.109140 -0.065395 31 H 3 S 0.082741 0.458870 0.050923 -0.674710 0.400189 32 H 3 S -0.202294 -1.152795 0.017005 1.320255 -1.055026 33 H 4 S 0.690982 -0.779200 0.050069 -0.348118 0.279606 34 H 4 S 0.507231 1.740790 0.009952 0.592448 -0.800587 35 H 5 S 0.396532 0.090216 0.583805 0.479153 0.498795 36 H 5 S 0.457542 -0.132536 -1.375850 -0.926984 -1.196132 37 H 6 S 0.214847 0.086565 -0.699966 0.437102 0.391505 38 H 6 S 0.061983 -0.055657 1.607165 -0.654196 -1.030313 26 27 28 29 30 1.1218 1.6589 1.8357 1.8922 1.9498 A A A A A 1 C 1 S -0.032464 0.000024 -0.002111 -0.000183 0.000028 2 C 1 S -1.405309 0.006019 -0.072541 0.010545 0.043117 3 C 1 X 0.294348 -0.001806 0.025697 0.015057 -0.032708 4 C 1 Y 0.013809 -0.038876 0.006760 0.141976 -0.019404 5 C 1 Z -0.013045 0.001999 -0.120276 0.041989 0.062404 6 C 1 S 4.857852 -0.000145 0.059706 -0.144868 0.056191 7 C 1 X -1.893512 -0.024606 -0.099804 0.370331 0.039086 8 C 1 Y -0.136158 0.022220 -0.535303 0.348049 0.361536 9 C 1 Z -0.001704 -0.023046 -0.147753 0.656916 0.012155 10 C 1 XX 0.001017 0.009290 -0.006338 -0.069590 -0.016320 11 C 1 YY -0.112431 -0.578114 -0.387419 -0.135017 -0.472315 12 C 1 ZZ -0.097860 0.568137 0.381261 0.210569 0.503767 13 C 1 XY 0.013604 -0.133593 0.218663 0.567344 -0.250620 14 C 1 XZ -0.000619 0.082312 -0.524907 -0.083969 0.375732 15 C 1 YZ -0.117205 0.029249 0.051606 0.129927 0.045556 16 C 2 S 0.033601 0.000380 0.002442 0.000904 0.001138 17 C 2 S 1.396682 0.009306 -0.021312 0.010786 0.055978 18 C 2 X 0.296043 -0.003868 -0.029976 0.061213 0.029739 19 C 2 Y 0.017584 -0.042940 0.019316 0.134438 -0.026522 20 C 2 Z -0.009585 0.020553 -0.117212 0.012492 0.062632 21 C 2 S -4.849375 -0.034124 -0.136621 0.219469 -0.026573 22 C 2 X -1.879862 -0.010224 0.101897 0.196412 -0.121557 23 C 2 Y -0.004863 -0.020459 0.564382 0.123803 -0.464930 24 C 2 Z 0.147301 0.035759 -0.233163 -0.593802 0.285514 25 C 2 XX -0.001845 -0.004932 0.071506 -0.015199 -0.070859 26 C 2 YY 0.103754 -0.578359 0.246874 -0.064341 0.613697 27 C 2 ZZ 0.108670 0.583692 -0.331167 0.092958 -0.526050 28 C 2 XY -0.018427 0.138474 0.095903 -0.630573 -0.054779 29 C 2 XZ 0.006023 -0.003339 0.507209 -0.327852 -0.271914 30 C 2 YZ -0.122400 0.003088 0.083282 0.068305 -0.020733 31 H 3 S 0.151057 -0.057945 0.355315 0.349995 -0.293908 32 H 3 S 0.177911 0.024470 0.172887 0.130106 -0.154440 33 H 4 S 0.178965 0.053833 -0.265998 -0.220919 0.249373 34 H 4 S 0.187896 -0.016278 -0.079069 -0.079593 0.102604 35 H 5 S -0.107939 0.029716 0.267028 -0.488938 -0.149929 36 H 5 S -0.152963 -0.008892 0.111814 -0.231780 -0.070245 37 H 6 S -0.185126 -0.021590 -0.244903 0.336686 0.105373 38 H 6 S -0.236937 0.029723 -0.123503 0.090082 0.073857 31 32 33 34 35 2.0419 2.1071 2.2947 2.6162 2.6442 A A A A A 1 C 1 S 0.037010 -0.025226 -0.027571 0.009773 0.001095 2 C 1 S 0.321046 -0.380838 0.029597 0.005914 0.024181 3 C 1 X -0.067676 0.312666 -0.023763 0.114147 0.077059 4 C 1 Y 0.009584 0.023771 -0.026728 0.106809 -0.000246 5 C 1 Z -0.012376 0.012093 -0.016384 -0.056348 0.089239 6 C 1 S -1.254241 0.405169 0.469509 -0.422492 -0.195940 7 C 1 X 0.061672 -0.319389 0.339880 0.308377 0.204676 8 C 1 Y 0.157059 0.041044 -0.088690 0.051701 -0.010310 9 C 1 Z 0.191359 0.016123 -0.038494 -0.065245 0.029876 10 C 1 XX 0.047205 0.602907 -0.136162 -0.120838 -0.042172 11 C 1 YY -0.097902 -0.421140 0.091458 0.075033 -0.023287 12 C 1 ZZ 0.071104 -0.392057 0.006650 0.030176 0.021611 13 C 1 XY 0.038609 -0.046015 -0.037649 -0.016297 0.898524 14 C 1 XZ -0.065820 -0.003534 -0.055070 0.804048 0.419585 15 C 1 YZ -0.678597 0.169483 0.790057 0.037466 -0.019105 16 C 2 S -0.039531 -0.020673 -0.024145 -0.010276 -0.017048 17 C 2 S -0.373523 -0.345496 0.043041 -0.008774 0.006200 18 C 2 X -0.087303 -0.298494 0.027198 0.127073 0.026082 19 C 2 Y 0.004834 -0.016966 -0.017480 0.088380 0.048681 20 C 2 Z -0.005537 0.033554 -0.004491 0.004748 0.103748 21 C 2 S 1.311744 0.274945 0.372759 0.429656 0.366980 22 C 2 X 0.061436 0.317227 -0.345666 0.300595 0.108930 23 C 2 Y 0.021927 -0.054326 0.039495 0.038215 0.035432 24 C 2 Z -0.213082 -0.013776 -0.039275 0.023191 0.038138 25 C 2 XX 0.004555 0.599757 -0.132550 0.235125 0.090457 26 C 2 YY -0.012688 -0.381344 0.038535 -0.143196 -0.013847 27 C 2 ZZ -0.032870 -0.423354 0.059025 -0.075473 -0.129438 28 C 2 XY -0.137023 -0.062977 0.015319 -0.413238 0.803944 29 C 2 XZ 0.023651 -0.111259 0.051621 0.871413 -0.005354 30 C 2 YZ -0.736682 -0.088452 -0.745932 0.023219 -0.099387 31 H 3 S -0.298460 -0.036023 -0.335908 0.445653 -0.357955 32 H 3 S -0.102191 -0.017619 -0.049507 -0.156258 0.120016 33 H 4 S -0.499157 0.073977 -0.388730 -0.388103 0.187388 34 H 4 S -0.147875 -0.065105 -0.049489 0.198369 -0.115237 35 H 5 S 0.313748 -0.095757 -0.285933 -0.295158 -0.479850 36 H 5 S 0.040746 -0.011803 -0.086028 0.087436 0.159627 37 H 6 S 0.469150 0.027337 -0.491497 0.202515 0.401983 38 H 6 S 0.187926 -0.083091 -0.042523 -0.117721 -0.203421 36 37 38 2.7811 4.2391 4.3813 A A A 1 C 1 S -0.080901 -0.327337 -0.334354 2 C 1 S 0.173778 2.157814 2.147160 3 C 1 X -0.599312 -0.111255 0.279503 4 C 1 Y 0.022398 0.006630 0.005631 5 C 1 Z 0.036592 0.003465 -0.014775 6 C 1 S 2.031328 0.998527 1.667612 7 C 1 X -1.196410 0.172837 -0.143938 8 C 1 Y -0.020383 -0.025872 -0.038149 9 C 1 Z 0.030436 -0.005153 -0.002080 10 C 1 XX 1.040287 -1.199309 -1.694130 11 C 1 YY -0.563571 -1.280328 -1.277897 12 C 1 ZZ -0.564112 -1.278365 -1.278463 13 C 1 XY 0.111794 -0.012492 -0.012410 14 C 1 XZ 0.089970 -0.015210 0.004416 15 C 1 YZ 0.016747 -0.035499 0.000566 16 C 2 S 0.079139 -0.337641 0.324063 17 C 2 S -0.166724 2.221968 -2.079711 18 C 2 X -0.603393 0.101294 0.285102 19 C 2 Y 0.023629 0.008116 -0.005186 20 C 2 Z 0.027991 0.002476 -0.013473 21 C 2 S -2.023795 1.056990 -1.629460 22 C 2 X -1.200644 -0.153667 -0.149420 23 C 2 Y -0.029911 -0.003574 0.017391 24 C 2 Z 0.064176 -0.040882 0.026215 25 C 2 XX -1.018345 -1.245180 1.652692 26 C 2 YY 0.544130 -1.320578 1.239991 27 C 2 ZZ 0.549469 -1.317190 1.236771 28 C 2 XY -0.043259 -0.016519 0.019812 29 C 2 XZ 0.215921 -0.001345 -0.033476 30 C 2 YZ 0.012415 0.033859 0.004068 31 H 3 S 0.097602 0.155446 -0.111842 32 H 3 S -0.122734 -0.350206 0.300508 33 H 4 S -0.061070 0.125820 -0.068336 34 H 4 S 0.002352 -0.356179 0.259822 35 H 5 S -0.155092 0.150314 0.121372 36 H 5 S 0.149327 -0.346311 -0.299791 37 H 6 S 0.088252 0.134373 0.080329 38 H 6 S -0.019927 -0.356462 -0.292311 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.14 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 96.30% --------------------------------------------------------------------- PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -168.1865024928 TWO ELECTRON ENERGY = 57.3952458442 NUCLEAR REPULSION ENERGY = 32.3646136204 ------------------ TOTAL ENERGY = -78.4266430282 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.3952458442 NUCLEUS-ELECTRON POTENTIAL ENERGY = -246.0850742149 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.3646136204 ------------------ TOTAL POTENTIAL ENERGY = -156.3252147503 TOTAL KINETIC ENERGY = 77.8985717221 VIRIAL RATIO (V/T) = 2.0067789601 --------------------------------------- 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 0.058035 1.941133 0.882136 0.646655 0.620958 2 1.941054 0.058090 0.871435 0.645982 0.769168 3 0.000414 0.000002 0.060434 0.194901 0.370947 4 0.000416 0.000001 0.059118 0.154699 0.000183 5 0.000039 0.000372 0.060231 0.195608 0.211963 6 0.000043 0.000402 0.066646 0.162155 0.026780 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.867018 0.382174 0.485820 0.451233 2 0.272257 0.839775 0.451413 0.486233 3 0.069491 0.101226 0.017145 0.012240 4 0.102541 0.488679 0.015829 0.018119 5 0.323486 0.006630 0.011004 0.016335 6 0.365207 0.181514 0.018789 0.015839 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.937053 0.928456 2 C 0.937646 0.928594 3 H 0.029385 0.033385 4 H 0.033948 0.038898 5 H 0.027339 0.030451 6 H 0.034629 0.040216 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99352 1.98048 2 C 1 S 0.68577 0.36592 3 C 1 X 0.73983 0.65432 4 C 1 Y 0.64423 0.59357 5 C 1 Z 0.63641 0.58921 6 C 1 S 0.60767 0.34538 7 C 1 X 0.22569 0.38237 8 C 1 Y 0.38371 0.46066 9 C 1 Z 0.38835 0.45913 10 C 1 XX 0.01591 0.18407 11 C 1 YY -0.00466 0.13415 12 C 1 ZZ -0.00721 0.13048 13 C 1 XY 0.01071 0.02242 14 C 1 XZ 0.01035 0.02167 15 C 1 YZ 0.00488 0.00692 16 C 2 S 1.99352 1.98039 17 C 2 S 0.68419 0.36565 18 C 2 X 0.73596 0.65120 19 C 2 Y 0.63944 0.58996 20 C 2 Z 0.63588 0.58749 21 C 2 S 0.61529 0.34828 22 C 2 X 0.22678 0.38302 23 C 2 Y 0.38575 0.46062 24 C 2 Z 0.38896 0.46166 25 C 2 XX 0.01498 0.18238 26 C 2 YY -0.00515 0.13371 27 C 2 ZZ -0.00599 0.13215 28 C 2 XY 0.01069 0.02228 29 C 2 XZ 0.01041 0.02187 30 C 2 YZ 0.00470 0.00660 31 H 3 S 0.52123 0.47589 32 H 3 S 0.30557 0.35530 33 H 4 S 0.51061 0.47164 34 H 4 S 0.32898 0.36974 35 H 5 S 0.52031 0.47496 36 H 5 S 0.30536 0.35525 37 H 6 S 0.51923 0.47808 38 H 6 S 0.31815 0.36112 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2590225 2 0.4090324 5.2599777 3 -0.0406716 0.3785166 0.5323137 4 -0.0498199 0.3770161 -0.0453125 0.5545247 5 0.3795136 -0.0380108 0.0011392 0.0016947 0.5280829 6 0.3780856 -0.0511242 0.0008136 0.0014830 -0.0467518 6 6 0.5548703 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.335163 -0.335163 6.330746 -0.330746 2 C 6.335408 -0.335408 6.327270 -0.327270 3 H 0.826799 0.173201 0.831186 0.168814 4 H 0.839586 0.160414 0.841378 0.158622 5 H 0.825668 0.174332 0.830214 0.169786 6 H 0.837377 0.162623 0.839206 0.160794 ------------------------------- 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 1.395 1.116 1 5 1.081 0.926 1 6 1.093 0.925 2 3 1.079 0.924 2 4 1.117 0.927 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.861 2.996 0.865 2 C 3.861 2.994 0.867 3 H 0.929 0.928 0.001 4 H 0.933 0.932 0.001 5 H 0.930 0.929 0.001 6 H 0.929 0.928 0.001 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 0.0059226 58.90712 58.90120 2 C 6.0 0.0051597 58.90399 58.89883 3 H 1.0 0.0171002 0.21715 0.20005 4 H 1.0 0.0191955 0.21120 0.19200 5 H 1.0 0.0159263 0.21597 0.20005 6 H 1.0 0.0199454 0.21716 0.19721 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.317118 -0.032746 0.039577 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.020534 -0.149553 -0.039068 0.155930 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 96.30% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29161 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 ----------------------------------------------- SF-DFT INPUT PARAMETERS (EXTRACTED FROM $TDDFT) ----------------------------------------------- NSTATE= 3 IROOT= 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 ********** NOTE: THE CURRENT STATUS OF SFDFT ********** (1) UHF AND ROHF REFERENCES ARE AVAILABLE. (2) COLLINEAR APPROXIMATION FOR XC FUNCTIONALS. (3) NEITHER LC NOR CAMB3LYP IS SUPPORTED. (4) INCORRECT ANALYTIC GRADIENT FOR META-GGA. (5) SOLVENT MODELS (EFP1 AND/OR C-PCM) ARE AVAILABLE. ******************************************************* MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. STATE ITERATION ENERGY RESIDUE NORM 1 1 -78.4001536182 0.05076131 2 1 -78.3989455150 0.06061096 3 1 -78.2952213930 0.09361139 STATE ITERATION ENERGY RESIDUE NORM 1 2 -78.4020940112 0.00812559 2 2 -78.4019492598 0.00390760 3 2 -78.3141770830 0.01637064 STATE ITERATION ENERGY RESIDUE NORM 1 3 -78.4021571779 0.00095344 2 3 -78.4019620051 0.00041563 3 3 -78.3146256984 0.00227448 STATE ITERATION ENERGY RESIDUE NORM 1 4 -78.4021583617 0.00017892 2 4 -78.4019622382 0.00007741 3 4 -78.3146319736 0.00030489 STATE ITERATION ENERGY RESIDUE NORM 1 5 -78.4021583895 0.00002009 2 5 -78.4019622430 0.00000961 3 5 -78.3146321737 0.00010547 STATE ITERATION ENERGY RESIDUE NORM 1 6 -78.4021583898 0.00000164 2 6 -78.4019622431 0.00000110 3 6 -78.3146322604 0.00014636 STATE ITERATION ENERGY RESIDUE NORM 1 7 -78.4021583898 0.00000022 2 7 -78.4019622431 0.00000010 3 7 -78.3146323353 0.00004136 STATE ITERATION ENERGY RESIDUE NORM 1 8 -78.4021583898 0.00000004 2 8 -78.4019622431 0.00000001 3 8 -78.3146323372 0.00000638 STATE ITERATION ENERGY RESIDUE NORM 1 9 -78.4021583898 0.00000000 2 9 -78.4019622431 0.00000000 3 9 -78.3146323372 0.00000117 STATE ITERATION ENERGY RESIDUE NORM 1 10 -78.4021583898 0.00000000 2 10 -78.4019622431 0.00000000 3 10 -78.3146323372 0.00000013 STATE ITERATION ENERGY RESIDUE NORM 1 11 -78.4021583898 0.00000000 2 11 -78.4019622431 0.00000000 3 11 -78.3146323372 0.00000001 ----------------------------------- SPIN-FLIP CALCULATION CONVERGED ----------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 11 / 100 NUMBER OF SINGLE EXCITATIONS = 279 NUMBER OF ATOMIC ORBITALS = 38 ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.666261 EV SYMMETRY OF STATE = A S-SQUARED = 0.1132 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.188196 8 -> 8 9 -0.731975 9 -> 8 17 -0.637039 8 -> 9 18 0.137977 9 -> 9 STATE # 2 ENERGY = 0.671598 EV SYMMETRY OF STATE = A S-SQUARED = 1.8930 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.681480 8 -> 8 9 -0.173700 9 -> 8 17 -0.151137 8 -> 9 18 -0.693176 9 -> 9 STATE # 3 ENERGY = 3.047966 EV SYMMETRY OF STATE = A S-SQUARED = 0.0646 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.056411 5 -> 8 6 -0.068234 6 -> 8 7 -0.127152 7 -> 8 8 0.678739 8 -> 8 9 0.100136 9 -> 8 15 0.144505 6 -> 9 17 -0.062155 8 -> 9 18 -0.679104 9 -> 9 45 -0.064841 9 -> 12 53 0.056149 8 -> 13 89 -0.050676 8 -> 17 90 -0.052755 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.4266430282 0.000 (REFERENCE STATE) 1 A -78.4021583898 0.666 0.1132 2 A -78.4019622431 0.672 1.8930 3 A -78.3146323372 3.048 0.0646 SELECTING EXCITED STATE IROOT= 1 AT E= -78.4021583898 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 96.35% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 06:19:22 12-MAR-2022 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 5.263 + 0.36 = 5.299 ---------------------------------------- Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL ddikick.x: exited gracefully.