1 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * 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) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 6.4, build number 2606 * * Compiled on Thursday, 04-03-2004, 15:45:41 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2004 by Alex. A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium III/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Family 15, Model 4, Stepping 1 CPU Brand String : Intel(R) Celeron(R) CPU 2.66GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3 Data cache size : L1 16 KB, L2 256 KB Operating System successfully passed SSE support test. Warning: this PC GAMESS version was optimized for a different CPU type! The overall performance degradation is expected. For better performance, use Pentium 4 optimized PC GAMESS version. EXECUTION OF GAMESS BEGUN 23:12:06 LT 29-APR-2007 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>!*** PC GAMESS INPUT generated by Facio 10.8.1 *** INPUT CARD> $CONTRL ICHARG=0 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE LOCAL=NONE INPUT CARD> COORD=UNIQUE NZVAR=0 MAXIT=300 NPRINT=7 NOSYM=0 INPUT CARD> PLTORB=.TRUE. EXETYP=RUN IREST=0 INPUT CARD> $END INPUT CARD> $SYSTEM TIMLIM=600 MEMORY=10000000 $END INPUT CARD> $STATPT OPTTOL=1.0E-6 NSTEP=300 METHOD=RFO HESS=GUESS $END INPUT CARD> $SCF SHIFT=.FALSE. DAMP=.FALSE. RSTRCT=.FALSE. NCONV=1.0E-5 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 INPUT CARD> NDFUNC=0 NFFUNC=0 NPFUNC=0 DIFFSP=.FALSE. DIFFS=.FALSE. INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $ELDENS IEDEN=1 MORB=0 $END INPUT CARD> $ELPOT IEPOT=1 $END INPUT CARD> $CUBE CUBE=.TRUE. MESH=COARSE $END INPUT CARD> $DATA INPUT CARD>*** F:\PCGamess\Facio\ascorbic acid molda.out *** INPUT CARD>C1 0 INPUT CARD> O 8.0 1.6937780090 -0.2960182168 -0.7393426766 INPUT CARD> C 6.0 1.5779016811 -1.6450834660 -0.3829002177 INPUT CARD> C 6.0 0.1337881401 -1.9272219717 -0.0493247302 INPUT CARD> C 6.0 -0.5538353683 -0.8085937628 -0.1975172899 INPUT CARD> C 6.0 0.3902010897 0.3226556010 -0.6337731132 INPUT CARD> H 1.0 0.1010723430 0.6972906816 -1.6252849420 INPUT CARD> O 8.0 2.5197702461 -2.4126123504 -0.3687363416 INPUT CARD> C 6.0 0.4605471079 1.5189823792 0.3575178819 INPUT CARD> H 1.0 1.3207394925 2.1249606356 0.0783443643 INPUT CARD> H 1.0 0.6397546305 1.1389227115 1.3614430587 INPUT CARD> C 6.0 -0.8149115198 2.3820595815 0.3364966793 INPUT CARD> H 1.0 -0.9758036153 2.8013635656 -0.6521256496 INPUT CARD> H 1.0 -1.6852701773 1.7912306952 0.6036946766 INPUT CARD> H 1.0 -0.7209417391 3.2006892682 1.0434501387 INPUT CARD> O 8.0 -1.9012054372 -0.5419235444 -0.0309156056 INPUT CARD> H 1.0 -2.2984650612 -1.4071605195 0.2397550705 INPUT CARD> O 8.0 -0.3450700918 -3.1803866640 0.3377253911 INPUT CARD> H 1.0 0.4569502702 -3.7601546237 0.3214933053 INPUT CARD> $END 10000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- *** F:\PCGamess\Facio\ascorbic acid molda.out *** THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 3.2007763210 -0.5593933171 -1.3971550698 C 6.0 2.9818018128 -3.1087569777 -0.7235764921 C 6.0 0.2528229252 -3.6419214440 -0.0932102245 C 6.0 -1.0465970884 -1.5280206471 -0.3732535557 C 6.0 0.7373731396 0.6097306743 -1.1976575223 H 1.0 0.1909990332 1.3176883220 -3.0713431924 O 8.0 4.7616753171 -4.5591762568 -0.6968106473 C 6.0 0.8703078384 2.8704604769 0.6756108325 H 1.0 2.4958357420 4.0155933360 0.1480493812 H 1.0 1.2089609510 2.1522518459 2.5727543288 C 6.0 -1.5399594767 4.5014398955 0.6358865197 H 1.0 -1.8440014507 5.2938095310 -1.2323387873 H 1.0 -3.1846988504 3.3849351947 1.1408175190 H 1.0 -1.3623823400 6.0484256887 1.9718348440 O 8.0 -3.5927573227 -1.0240870052 -0.0584220233 H 1.0 -4.3434691580 -2.6591478026 0.4530713874 O 8.0 -0.6520879201 -6.0100593300 0.6382084483 H 1.0 0.8635108007 -7.1056619103 0.6075342539 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C C C 1 O 0.0000000 1.4001627 * 2.3601947 * 2.3681373 * 2 C 1.4001627 * 0.0000000 1.5087540 * 2.2974735 * 3 C 2.3601947 * 1.5087540 * 0.0000000 1.3214069 * 4 C 2.3681373 * 2.2974735 * 1.3214069 * 0.0000000 5 C 1.4467947 * 2.3120482 * 2.3386485 * 1.5366356 * 6 H 2.0756367 * 3.0350060 3.0615009 2.1760314 * 7 O 2.3020823 * 1.2150793 * 2.4557154 * 3.4712020 8 C 2.4531997 * 3.4362789 3.4854866 2.5989703 * 9 H 2.5824230 * 3.8068506 4.2243741 3.4922589 10 H 2.7537831 * 3.4166568 3.4128450 2.7654719 * 11 C 3.8240102 4.7393004 4.4293111 3.2455509 12 H 4.0899935 5.1346650 4.8942910 3.6628565 13 H 4.1926512 4.8404458 4.1907395 2.9463830 * 14 H 4.6082735 5.5498351 5.3122682 4.2002708 15 O 3.6723622 3.6667481 2.4618265 * 1.3835734 * 16 H 4.2580834 3.9332590 2.5039742 * 1.8955796 * 17 O 3.6927711 2.5640354 * 1.3962574 * 2.4403830 * 18 H 3.8282316 2.4952411 * 1.8977834 * 3.1627158 C H O C 1 O 1.4467947 * 2.0756367 * 2.3020823 * 2.4531997 * 2 C 2.3120482 * 3.0350060 1.2150793 * 3.4362789 3 C 2.3386485 * 3.0615009 2.4557154 * 3.4854866 4 C 1.5366356 * 2.1760314 * 3.4712020 2.5989703 * 5 C 0.0000000 1.0986549 * 3.4766363 1.5552505 * 6 H 1.0986549 * 0.0000000 4.1352764 2.1762138 * 7 O 3.4766363 4.1352764 0.0000000 4.4972527 8 C 1.5552505 * 2.1762138 * 4.4972527 0.0000000 9 H 2.1497247 * 2.5353860 * 4.7145651 1.0886131 * 10 H 2.1701282 * 3.0668814 4.3750864 1.0883136 * 11 C 2.5758231 * 2.7433665 * 5.8827149 1.5401749 * 12 H 2.8302471 * 2.5561345 * 6.2837004 2.1741630 * 13 H 2.8276528 * 3.0587701 6.0249717 2.1769828 * 14 H 3.5115230 3.7503145 6.6336747 2.1666926 * 15 O 2.5221971 * 2.8437267 * 4.8123410 3.1584947 16 H 3.3142482 3.6966023 4.9594946 4.0234722 17 O 3.7088729 4.3690770 3.0489139 4.7679639 18 H 4.1936057 4.8770291 2.5588109 * 5.2792611 H H C H 1 O 2.5824230 * 2.7537831 * 3.8240102 4.0899935 2 C 3.8068506 3.4166568 4.7393004 5.1346650 3 C 4.2243741 3.4128450 4.4293111 4.8942910 4 C 3.4922589 2.7654719 * 3.2455509 3.6628565 5 C 2.1497247 * 2.1701282 * 2.5758231 * 2.8302471 * 6 H 2.5353860 * 3.0668814 2.7433665 * 2.5561345 * 7 O 4.7145651 4.3750864 5.8827149 6.2837004 8 C 1.0886131 * 1.0883136 * 1.5401749 * 2.1741630 * 9 H 0.0000000 1.7556632 * 2.1665059 * 2.5030417 * 10 H 1.7556632 * 0.0000000 2.1707045 * 3.0705369 11 C 2.1665059 * 2.1707045 * 0.0000000 1.0858528 * 12 H 2.5030417 * 3.0705369 1.0858528 * 0.0000000 13 H 3.0697659 2.5308948 * 1.0853560 * 1.7609077 * 14 H 2.5014163 * 2.4906817 * 1.0857109 * 1.7605093 * 15 O 4.1839142 3.3496843 3.1408126 3.5241792 16 H 5.0597011 4.0464625 4.0704397 4.5007288 17 O 5.5667684 4.5469013 5.5822541 6.0958154 18 H 5.9531366 5.0115738 6.2725316 6.7863273 H H O H 1 O 4.1926512 4.6082735 3.6723622 4.2580834 2 C 4.8404458 5.5498351 3.6667481 3.9332590 3 C 4.1907395 5.3122682 2.4618265 * 2.5039742 * 4 C 2.9463830 * 4.2002708 1.3835734 * 1.8955796 * 5 C 2.8276528 * 3.5115230 2.5221971 * 3.3142482 6 H 3.0587701 3.7503145 2.8437267 * 3.6966023 7 O 6.0249717 6.6336747 4.8123410 4.9594946 8 C 2.1769828 * 2.1666926 * 3.1584947 4.0234722 9 H 3.0697659 2.5014163 * 4.1839142 5.0597011 10 H 2.5308948 * 2.4906817 * 3.3496843 4.0464625 11 C 1.0853560 * 1.0857109 * 3.1408126 4.0704397 12 H 1.7609077 * 1.7605093 * 3.5241792 4.5007288 13 H 0.0000000 1.7634874 * 2.4275434 * 3.2769142 14 H 1.7634874 * 0.0000000 4.0687141 4.9362724 15 O 2.4275434 * 4.0687141 0.0000000 0.9898044 * 16 H 3.2769142 4.9362724 0.9898044 * 0.0000000 17 O 5.1559534 6.4309764 3.0852781 2.6400154 * 18 H 5.9570651 7.0966188 4.0052593 3.6243035 O H 1 O 3.6927711 3.8282316 2 C 2.5640354 * 2.4952411 * 3 C 1.3962574 * 1.8977834 * 4 C 2.4403830 * 3.1627158 5 C 3.7088729 4.1936057 6 H 4.3690770 4.8770291 7 O 3.0489139 2.5588109 * 8 C 4.7679639 5.2792611 9 H 5.5667684 5.9531366 10 H 4.5469013 5.0115738 11 C 5.5822541 6.2725316 12 H 6.0958154 6.7863273 13 H 5.1559534 5.9570651 14 H 6.4309764 7.0966188 15 O 3.0852781 4.0052593 16 H 2.6400154 * 3.6243035 17 O 0.0000000 0.9897631 * 18 H 0.9897631 * 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 PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 130.709321 4.251943 ( 0.154329) 1 S 2 23.808866 4.112294 ( 0.535328) 1 S 3 6.443608 1.281623 ( 0.444635) 2 L 4 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 2 L 5 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 2 L 6 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) C 3 S 7 71.616837 2.707814 ( 0.154329) 3 S 8 13.045096 2.618880 ( 0.535328) 3 S 9 3.530512 0.816191 ( 0.444635) 4 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 5 S 13 71.616837 2.707814 ( 0.154329) 5 S 14 13.045096 2.618880 ( 0.535328) 5 S 15 3.530512 0.816191 ( 0.444635) 6 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 6 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 6 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 7 S 19 71.616837 2.707814 ( 0.154329) 7 S 20 13.045096 2.618880 ( 0.535328) 7 S 21 3.530512 0.816191 ( 0.444635) 8 L 22 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 8 L 23 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 8 L 24 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 9 S 25 71.616837 2.707814 ( 0.154329) 9 S 26 13.045096 2.618880 ( 0.535328) 9 S 27 3.530512 0.816191 ( 0.444635) 10 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 10 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 10 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 11 S 31 3.425251 0.276934 ( 0.154329) 11 S 32 0.623914 0.267839 ( 0.535328) 11 S 33 0.168855 0.083474 ( 0.444635) O 12 S 34 130.709321 4.251943 ( 0.154329) 12 S 35 23.808866 4.112294 ( 0.535328) 12 S 36 6.443608 1.281623 ( 0.444635) 13 L 37 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 13 L 38 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 13 L 39 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) C 14 S 40 71.616837 2.707814 ( 0.154329) 14 S 41 13.045096 2.618880 ( 0.535328) 14 S 42 3.530512 0.816191 ( 0.444635) 15 L 43 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 15 L 44 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 15 L 45 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 16 S 46 3.425251 0.276934 ( 0.154329) 16 S 47 0.623914 0.267839 ( 0.535328) 16 S 48 0.168855 0.083474 ( 0.444635) H 17 S 49 3.425251 0.276934 ( 0.154329) 17 S 50 0.623914 0.267839 ( 0.535328) 17 S 51 0.168855 0.083474 ( 0.444635) C 18 S 52 71.616837 2.707814 ( 0.154329) 18 S 53 13.045096 2.618880 ( 0.535328) 18 S 54 3.530512 0.816191 ( 0.444635) 19 L 55 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 19 L 56 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 19 L 57 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 20 S 58 3.425251 0.276934 ( 0.154329) 20 S 59 0.623914 0.267839 ( 0.535328) 20 S 60 0.168855 0.083474 ( 0.444635) H 21 S 61 3.425251 0.276934 ( 0.154329) 21 S 62 0.623914 0.267839 ( 0.535328) 21 S 63 0.168855 0.083474 ( 0.444635) H 22 S 64 3.425251 0.276934 ( 0.154329) 22 S 65 0.623914 0.267839 ( 0.535328) 22 S 66 0.168855 0.083474 ( 0.444635) O 23 S 67 130.709321 4.251943 ( 0.154329) 23 S 68 23.808866 4.112294 ( 0.535328) 23 S 69 6.443608 1.281623 ( 0.444635) 24 L 70 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 24 L 71 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 24 L 72 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) H 25 S 73 3.425251 0.276934 ( 0.154329) 25 S 74 0.623914 0.267839 ( 0.535328) 25 S 75 0.168855 0.083474 ( 0.444635) O 26 S 76 130.709321 4.251943 ( 0.154329) 26 S 77 23.808866 4.112294 ( 0.535328) 26 S 78 6.443608 1.281623 ( 0.444635) 27 L 79 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 27 L 80 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 27 L 81 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) H 28 S 82 3.425251 0.276934 ( 0.154329) 28 S 83 0.623914 0.267839 ( 0.535328) 28 S 84 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 28 TOTAL NUMBER OF BASIS FUNCTIONS = 58 NUMBER OF ELECTRONS = 76 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 38 NUMBER OF OCCUPIED ORBITALS (BETA ) = 38 TOTAL NUMBER OF ATOMS = 18 THE NUCLEAR REPULSION ENERGY IS 545.3879482154 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 300 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= T MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 10000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP VISUALIZATION CUBE PARAMETERS (AU): STARTING X COORD: -10.012647 # OF X INCREMENTS: 40 X INCR. SIZE: 0.515987 STARTING Y COORD: -12.774840 # OF Y INCREMENTS: 47 Y INCR. SIZE: 0.515987 STARTING Z COORD: -8.740521 # OF Z INCREMENTS: 33 Z INCR. SIZE: 0.515987 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 1 IEDEN = 1 WHERE =COMASS WHERE =NUCLEI WHERE =CUBE WHERE =CUBE OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 58 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.64 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 7.37%, TOTAL = 14.73% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =RFO UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 300 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-06 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 10 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.6937780090 -0.2960182168 -0.7393426766 C 6.0 1.5779016811 -1.6450834660 -0.3829002177 C 6.0 0.1337881401 -1.9272219717 -0.0493247302 C 6.0 -0.5538353683 -0.8085937628 -0.1975172899 C 6.0 0.3902010897 0.3226556010 -0.6337731132 H 1.0 0.1010723430 0.6972906816 -1.6252849420 O 8.0 2.5197702461 -2.4126123504 -0.3687363416 C 6.0 0.4605471079 1.5189823792 0.3575178819 H 1.0 1.3207394925 2.1249606356 0.0783443643 H 1.0 0.6397546305 1.1389227115 1.3614430587 C 6.0 -0.8149115198 2.3820595815 0.3364966793 H 1.0 -0.9758036153 2.8013635656 -0.6521256496 H 1.0 -1.6852701773 1.7912306952 0.6036946766 H 1.0 -0.7209417391 3.2006892682 1.0434501387 O 8.0 -1.9012054372 -0.5419235444 -0.0309156056 H 1.0 -2.2984650612 -1.4071605195 0.2397550705 O 8.0 -0.3450700918 -3.1803866640 0.3377253911 H 1.0 0.4569502702 -3.7601546237 0.3214933053 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.09 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 52.44%, TOTAL = 19.38% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 42872 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 38 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 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 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 25.19%, TOTAL = 20.57% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34799 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 1638 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 = 135 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1340 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1913 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 1769 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 3510 II,JST,KST,LST = 9 1 1 1 NREC = 5 INTLOC = 952 II,JST,KST,LST = 10 1 1 1 NREC = 5 INTLOC = 4712 II,JST,KST,LST = 11 1 1 1 NREC = 11 INTLOC = 124 II,JST,KST,LST = 12 1 1 1 NREC = 12 INTLOC = 3722 II,JST,KST,LST = 13 1 1 1 NREC = 14 INTLOC = 1571 II,JST,KST,LST = 14 1 1 1 NREC = 23 INTLOC = 4116 II,JST,KST,LST = 15 1 1 1 NREC = 25 INTLOC = 4486 II,JST,KST,LST = 16 1 1 1 NREC = 40 INTLOC = 4318 II,JST,KST,LST = 17 1 1 1 NREC = 45 INTLOC = 2336 II,JST,KST,LST = 18 1 1 1 NREC = 50 INTLOC = 3053 II,JST,KST,LST = 19 1 1 1 NREC = 53 INTLOC = 89 II,JST,KST,LST = 20 1 1 1 NREC = 74 INTLOC = 4152 II,JST,KST,LST = 21 1 1 1 NREC = 81 INTLOC = 1235 II,JST,KST,LST = 22 1 1 1 NREC = 88 INTLOC = 2580 II,JST,KST,LST = 23 1 1 1 NREC = 95 INTLOC = 2297 II,JST,KST,LST = 24 1 1 1 NREC = 100 INTLOC = 4537 II,JST,KST,LST = 25 1 1 1 NREC = 137 INTLOC = 436 II,JST,KST,LST = 26 1 1 1 NREC = 148 INTLOC = 3126 II,JST,KST,LST = 27 1 1 1 NREC = 153 INTLOC = 4457 II,JST,KST,LST = 28 1 1 1 NREC = 197 INTLOC = 4977 SCHWARZ INEQUALITY TEST SKIPPED 30370 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1055110 212 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 0.72 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.87 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 82.57%, TOTAL = 50.85% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 545.3879482154 MAXIT = 300 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 1.00E-05 SOSCF WILL OPTIMIZE 760 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 34897 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -523.493259798 -523.493259798 0.595231478 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -524.349056439 -0.855796641 0.365719432 0.096083341 3 2 0 -524.404518702 -0.055462263 0.171386114 0.062092277 4 3 0 -524.450471909 -0.045953207 0.026267804 0.010775467 5 4 0 -524.452215119 -0.001743210 0.007597391 0.002469310 6 5 0 -524.452400611 -0.000185492 0.002890776 0.001224469 7 6 0 -524.452424832 -0.000024220 0.000879168 0.000372987 8 7 0 -524.452426721 -0.000001889 0.000483014 0.000109788 9 8 0 -524.452426955 -0.000000234 0.000143486 0.000033034 10 9 0 -524.452426981 -0.000000027 0.000033385 0.000013796 11 10 0 -524.452426983 -0.000000002 0.000006227 0.000001985 12 11 0 -524.452426984 0.000000000 0.000002243 0.000000494 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -524.4524269836 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.3296 -20.3139 -20.3080 -20.2670 -11.1792 A A A A A 1 O 1 S 0.000048 0.001601 0.994190 -0.000752 0.000395 2 O 1 S 0.000032 0.000132 0.025719 0.000231 -0.004405 3 O 1 X 0.000013 0.000014 -0.003084 0.000380 -0.000249 4 O 1 Y 0.000028 -0.000052 -0.002050 -0.000183 0.002480 5 O 1 Z -0.000008 0.000011 0.001117 -0.000026 -0.000563 6 C 2 S 0.000001 -0.000041 0.000521 0.000533 0.992743 7 C 2 S 0.000065 0.000249 -0.004503 -0.007283 0.031312 8 C 2 X -0.000014 0.000083 -0.000335 -0.005090 -0.000195 9 C 2 Y -0.000093 -0.000594 -0.004280 0.004121 -0.000295 10 C 2 Z 0.000025 0.000126 0.001128 -0.000069 0.000093 11 C 3 S -0.000039 0.000480 -0.000023 -0.000025 -0.000918 12 C 3 S 0.000052 -0.004197 0.000295 0.000159 -0.005650 13 C 3 X -0.000571 0.001622 0.000194 0.000189 -0.003874 14 C 3 Y -0.000366 0.004034 0.000328 -0.000448 -0.000506 15 C 3 Z 0.000184 -0.001261 -0.000115 0.000074 0.000837 16 C 4 S 0.000480 -0.000025 -0.000026 0.000007 -0.000628 17 C 4 S -0.004306 0.000066 0.000315 0.000034 0.000151 18 C 4 X 0.004485 -0.000458 0.000388 -0.000082 -0.000130 19 C 4 Y -0.000986 -0.000245 0.000087 -0.000045 0.000034 20 C 4 Z -0.000529 0.000140 -0.000087 0.000026 0.000019 21 C 5 S -0.000019 0.000004 0.000529 0.000009 -0.001995 22 C 5 S 0.000164 0.000020 -0.004199 -0.000050 -0.000655 23 C 5 X -0.000311 -0.000068 -0.003546 -0.000007 -0.000316 24 C 5 Y 0.000106 0.000034 0.001739 0.000095 0.000668 25 C 5 Z 0.000014 0.000002 0.000269 -0.000023 -0.000127 26 H 6 S -0.000037 -0.000006 0.000242 -0.000007 -0.000058 27 O 7 S -0.000047 0.000024 0.000694 0.994240 0.000108 28 O 7 S -0.000030 -0.000121 0.000168 0.026218 -0.005462 29 O 7 X 0.000020 0.000048 0.000199 -0.004500 0.001089 30 O 7 Y -0.000003 -0.000159 0.000417 0.003655 -0.000926 31 O 7 Z -0.000003 0.000030 -0.000142 -0.000065 0.000028 32 C 8 S -0.000004 0.000000 -0.000018 0.000001 0.000018 33 C 8 S -0.000007 -0.000004 0.000307 -0.000008 0.000031 34 C 8 X -0.000010 0.000005 0.000168 0.000001 0.000021 35 C 8 Y -0.000017 -0.000002 -0.000123 -0.000002 -0.000022 36 C 8 Z 0.000031 0.000005 -0.000093 0.000008 0.000061 37 H 9 S 0.000014 0.000001 -0.000132 0.000001 -0.000004 38 H 10 S 0.000009 0.000000 -0.000035 0.000001 -0.000085 39 C 11 S -0.000018 0.000000 0.000008 0.000000 -0.000007 40 C 11 S 0.000188 0.000001 -0.000032 0.000001 -0.000005 41 C 11 X -0.000122 0.000001 -0.000004 0.000001 0.000000 42 C 11 Y -0.000044 0.000001 0.000074 0.000000 0.000009 43 C 11 Z 0.000052 0.000001 0.000056 0.000000 0.000006 44 H 12 S -0.000011 0.000000 -0.000008 -0.000001 -0.000002 45 H 13 S -0.000401 0.000000 -0.000012 0.000000 0.000001 46 H 14 S -0.000018 -0.000001 -0.000022 0.000000 -0.000002 47 O 15 S 0.994172 0.000235 -0.000051 0.000052 0.000008 48 O 15 S 0.026105 -0.000057 0.000024 -0.000022 -0.000062 49 O 15 X 0.002185 -0.000106 0.000013 -0.000015 -0.000051 50 O 15 Y -0.003520 -0.000028 -0.000049 0.000008 0.000011 51 O 15 Z 0.000465 0.000024 0.000010 0.000001 0.000005 52 H 16 S -0.005641 -0.000125 0.000002 -0.000001 -0.000045 53 O 17 S -0.000227 0.994181 -0.001617 -0.000022 -0.000051 54 O 17 S -0.000101 0.026004 0.000037 -0.000039 0.000451 55 O 17 X -0.000142 0.003826 -0.000005 0.000033 0.000286 56 O 17 Y -0.000051 0.001210 0.000021 -0.000109 -0.000030 57 O 17 Z 0.000037 -0.001016 -0.000004 0.000019 -0.000047 58 H 18 S 0.000028 -0.005668 -0.000077 -0.000144 -0.000549 6 7 8 9 10 -11.1269 -11.1074 -11.0829 -11.0627 -11.0442 A A A A A 1 O 1 S 0.000459 -0.000016 -0.000015 -0.000004 0.000011 2 O 1 S -0.004481 0.000299 0.000295 0.000197 -0.000072 3 O 1 X 0.002458 -0.000098 -0.000061 -0.000108 0.000029 4 O 1 Y -0.001506 -0.000013 -0.000087 0.000050 -0.000042 5 O 1 Z -0.000100 0.000025 0.000035 -0.000021 -0.000028 6 C 2 S 0.002244 0.000791 0.001905 -0.000019 0.000011 7 C 2 S -0.000499 -0.000054 -0.006052 0.000006 -0.000006 8 C 2 X 0.000540 0.000284 0.004072 0.000009 0.000001 9 C 2 Y -0.000669 -0.000380 0.000860 0.000009 -0.000008 10 C 2 Z 0.000046 0.000045 -0.000953 0.000045 0.000001 11 C 3 S -0.001140 0.018118 0.992121 -0.000194 0.000037 12 C 3 S 0.000258 -0.007383 0.035075 -0.000015 -0.000021 13 C 3 X -0.000028 0.002595 -0.000302 0.000011 0.000005 14 C 3 Y -0.000005 -0.003647 0.002886 0.000014 -0.000018 15 C 3 Z -0.000002 0.000420 -0.000672 0.000046 0.000001 16 C 4 S -0.007349 0.992200 -0.017586 0.000784 -0.000047 17 C 4 S -0.005999 0.034165 -0.008819 0.000051 0.000055 18 C 4 X -0.002600 0.001950 -0.002264 0.000071 0.000025 19 C 4 Y -0.003121 -0.001548 0.004088 -0.000035 0.000004 20 C 4 Z 0.001194 0.000035 -0.000583 -0.000041 0.000014 21 C 5 S 0.992138 0.008371 0.001086 0.003134 0.000428 22 C 5 S 0.035290 -0.005259 0.000173 -0.005485 0.000045 23 C 5 X -0.000403 0.002474 -0.000251 -0.000242 0.000116 24 C 5 Y -0.000305 0.003091 0.000140 -0.003210 -0.000024 25 C 5 Z -0.000270 -0.001192 -0.000006 -0.002698 -0.000008 26 H 6 S -0.006896 -0.000197 -0.000045 0.000013 -0.000040 27 O 7 S 0.000016 0.000016 -0.000027 0.000000 0.000000 28 O 7 S -0.000206 -0.000174 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0.005127 -0.068083 -0.141542 0.289330 23 C 5 X 0.044914 -0.026534 -0.018147 -0.054167 -0.077103 24 C 5 Y -0.037850 -0.003916 0.016387 0.032117 0.019511 25 C 5 Z 0.000679 0.005918 -0.000720 0.001945 0.049021 26 H 6 S 0.014493 0.001286 -0.008599 -0.017627 0.066313 27 O 7 S -0.118871 0.050834 -0.020360 -0.174260 -0.008302 28 O 7 S 0.408215 -0.176006 0.070583 0.609574 0.033630 29 O 7 X -0.082652 0.031471 -0.015344 -0.102212 -0.012115 30 O 7 Y 0.069561 -0.027734 0.004115 0.070764 -0.014869 31 O 7 Z -0.001800 0.000984 0.001813 0.001563 0.006283 32 C 8 S -0.009570 -0.001255 0.006002 0.012093 -0.122340 33 C 8 S 0.022078 0.002959 -0.014229 -0.029035 0.333872 34 C 8 X 0.001785 -0.002113 -0.000453 -0.002831 -0.030157 35 C 8 Y -0.009448 -0.000696 0.005323 0.010993 -0.014525 36 C 8 Z -0.006360 -0.000134 0.003672 0.007754 -0.020913 37 H 9 S 0.003736 -0.000197 -0.002391 -0.005523 0.070826 38 H 10 S 0.003452 0.000617 -0.002320 -0.004732 0.076891 39 C 11 S -0.001568 -0.001482 0.001567 0.001942 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0.132407 -0.011041 0.065388 24 C 5 Y -0.110371 -0.068612 0.263022 0.034980 0.207118 25 C 5 Z 0.625699 0.011496 0.218351 -0.002328 -0.278646 26 H 6 S 0.734624 0.259616 -0.051775 -0.044541 -0.369675 27 O 7 S 0.010913 -0.002370 -0.002122 0.001376 -0.011025 28 O 7 S -0.073857 0.023583 0.010088 -0.009420 0.073919 29 O 7 X 0.018802 -0.100304 0.042682 0.010136 -0.070919 30 O 7 Y -0.117506 -0.083904 0.074701 -0.006183 0.059263 31 O 7 Z 0.030766 0.035657 -0.025524 -0.002812 -0.001697 32 C 8 S 0.009405 -0.088301 0.067637 -0.128296 0.014482 33 C 8 S -0.083623 0.570221 -0.404320 0.822923 -0.084621 34 C 8 X -0.607915 0.372258 0.076216 0.333165 -0.255358 35 C 8 Y 0.318874 -0.256651 0.330462 0.351330 -0.368227 36 C 8 Z -0.044031 0.207832 0.232869 0.313226 0.653469 37 H 9 S 0.269720 -0.304786 0.042105 -0.666305 0.516234 38 H 10 S 0.233197 -0.517252 0.100908 -0.529999 -0.537014 39 C 11 S 0.077463 -0.125258 -0.134637 0.136215 0.017010 40 C 11 S -0.476505 0.808275 0.866396 -0.868469 -0.113582 41 C 11 X -0.275748 -0.086083 -0.572500 -0.197494 0.308420 42 C 11 Y 0.250626 0.226959 -0.324693 -0.491998 0.274573 43 C 11 Z -0.405188 -0.288584 -0.328372 -0.326804 -0.553963 44 H 12 S -0.294862 -0.662364 -0.581184 0.250336 -0.423428 45 H 13 S 0.225955 -0.214386 -0.865226 0.068224 0.506459 46 H 14 S 0.299898 -0.296483 0.092453 0.889733 0.149919 47 O 15 S 0.007111 -0.004181 0.002628 -0.001012 0.014181 48 O 15 S -0.042116 0.026396 -0.024672 0.008157 -0.087928 49 O 15 X -0.114037 -0.050906 0.040164 -0.004277 -0.124245 50 O 15 Y -0.032733 -0.073618 0.115876 -0.020795 -0.002729 51 O 15 Z 0.058174 0.026358 -0.001044 -0.000264 0.004214 52 H 16 S -0.073498 -0.073085 0.105278 -0.018626 -0.030535 53 O 17 S 0.012648 0.015303 -0.011708 -0.000063 -0.013071 54 O 17 S -0.081810 -0.096873 0.075115 0.000530 0.081860 55 O 17 X -0.068892 -0.018992 0.026066 0.006813 -0.046661 56 O 17 Y -0.084261 -0.165486 0.113191 -0.009468 0.244027 57 O 17 Z 0.020273 0.045615 -0.035402 0.002574 -0.049354 58 H 18 S 0.012310 -0.033247 0.016001 -0.008346 0.124802 56 57 58 0.8638 0.9426 1.1020 A A A 1 O 1 S 0.017467 -0.018968 -0.009741 2 O 1 S -0.118341 0.130071 0.071158 3 O 1 X 0.015920 -0.296494 -0.038335 4 O 1 Y 0.197907 0.107381 -0.151150 5 O 1 Z -0.055663 0.030357 0.043221 6 C 2 S 0.065222 -0.074009 -0.017412 7 C 2 S -0.456069 0.510667 0.134269 8 C 2 X 0.209546 0.795103 0.617527 9 C 2 Y 0.487680 -0.425537 -0.521215 10 C 2 Z -0.158590 -0.042010 0.014054 11 C 3 S 0.014673 0.055508 -0.087256 12 C 3 S -0.083901 -0.433819 0.751899 13 C 3 X 0.793921 0.474609 -0.116011 14 C 3 Y 0.129860 -0.318284 1.014274 15 C 3 Z -0.177571 -0.009613 -0.225762 16 C 4 S -0.016675 -0.046708 0.077875 17 C 4 S 0.112594 0.387337 -0.691105 18 C 4 X -0.576051 0.483230 -0.714042 19 C 4 Y -0.543351 -0.555350 0.612702 20 C 4 Z 0.237680 0.052832 -0.022166 21 C 5 S -0.044026 0.019808 -0.012310 22 C 5 S 0.287365 -0.110153 0.082806 23 C 5 X -0.291295 -0.267584 0.048958 24 C 5 Y -0.342163 0.142348 -0.205960 25 C 5 Z 0.146265 0.002327 0.048062 26 H 6 S 0.013064 -0.020182 0.047380 27 O 7 S -0.030685 0.088597 0.059431 28 O 7 S 0.222203 -0.661359 -0.465910 29 O 7 X -0.287506 0.528799 0.363207 30 O 7 Y 0.055261 -0.480120 -0.306397 31 O 7 Z 0.039769 0.019809 0.007921 32 C 8 S -0.003248 0.001699 -0.004540 33 C 8 S 0.023658 -0.010973 0.029983 34 C 8 X 0.154151 0.081508 0.000187 35 C 8 Y 0.141391 -0.035359 0.012219 36 C 8 Z -0.215074 0.038166 -0.069390 37 H 9 S -0.196402 -0.012519 -0.023856 38 H 10 S 0.163311 -0.036209 0.035801 39 C 11 S -0.007503 -0.008119 0.001005 40 C 11 S 0.050456 0.053552 -0.005094 41 C 11 X -0.064932 0.039563 -0.014391 42 C 11 Y -0.094097 -0.014106 0.005359 43 C 11 Z 0.143106 0.004394 0.018939 44 H 12 S 0.106619 -0.008756 0.009971 45 H 13 S -0.136719 0.000292 -0.012980 46 H 14 S -0.032264 -0.016896 -0.007437 47 O 15 S 0.037881 -0.015488 0.022272 48 O 15 S -0.253614 0.104874 -0.155710 49 O 15 X -0.255386 0.217888 -0.222308 50 O 15 Y 0.185832 0.087580 -0.063997 51 O 15 Z 0.000912 -0.058294 0.053258 52 H 16 S 0.054826 0.099545 -0.050360 53 O 17 S -0.017055 -0.006068 -0.031610 54 O 17 S 0.109155 0.039167 0.218774 55 O 17 X -0.100291 -0.078568 0.143174 56 O 17 Y 0.343086 0.089381 0.193193 57 O 17 Z -0.062106 -0.007041 -0.071654 58 H 18 S 0.183278 0.007866 -0.013999 ...... END OF RHF CALCULATION ...... CPU TIME: STEP = 1.16 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 1.75 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 66.05%, TOTAL = 58.38% ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1805.3072697100 TWO ELECTRON ENERGY = 735.4668945110 NUCLEAR REPULSION ENERGY = 545.3879482154 ------------------ TOTAL ENERGY = -524.4524269836 ELECTRON-ELECTRON POTENTIAL ENERGY = 735.4668945110 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2324.8333733528 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 545.3879482154 ------------------ TOTAL POTENTIAL ENERGY = -1043.9785306263 TOTAL KINETIC ENERGY = 519.5261036427 VIRIAL RATIO (V/T) = 2.0094823404 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000005 2.001113 0.000001 -0.000388 2 0.000000 0.000001 -0.000624 -0.001485 2.001829 3 0.000001 -0.000622 0.000004 0.000002 -0.000790 4 -0.000655 0.000001 0.000004 0.000000 0.000000 5 0.000001 0.000000 -0.000506 0.000000 -0.000005 6 0.000000 0.000000 0.000002 0.000000 0.000000 7 0.000000 0.000000 0.000001 2.001482 -0.000644 8 0.000000 0.000000 0.000002 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 -0.000001 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 15 2.001279 0.000000 0.000000 0.000000 0.000000 16 -0.000625 0.000000 0.000000 0.000000 0.000000 17 0.000000 2.001242 0.000005 0.000000 0.000000 18 0.000000 -0.000628 0.000000 0.000000 -0.000003 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000359 0.000000 0.000000 0.000000 0.000000 2 -0.000006 -0.000005 -0.000854 0.000000 0.000000 3 0.000004 -0.000923 2.002226 0.000000 0.000000 4 -0.000651 2.001983 -0.000967 0.000001 0.000000 5 2.002648 -0.000629 0.000002 -0.000718 0.000000 6 -0.000943 -0.000003 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 -0.000692 0.000000 0.000000 2.003301 -0.000621 9 0.000000 0.000000 0.000000 -0.000984 0.000000 10 0.000000 -0.000001 0.000000 -0.000985 0.000000 11 0.000000 0.000000 0.000000 -0.000619 2.003600 12 0.000000 0.000000 0.000000 0.000001 -0.000993 13 0.000000 0.000000 0.000000 0.000001 -0.000993 14 0.000000 0.000000 0.000000 0.000001 -0.000993 15 0.000000 -0.000391 0.000000 0.000000 0.000000 16 0.000000 -0.000032 -0.000002 0.000000 0.000000 17 0.000000 0.000001 -0.000376 0.000000 0.000000 18 0.000000 0.000000 -0.000029 0.000000 0.000000 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.753874 0.045563 0.107925 0.512358 0.165470 2 0.407875 0.040208 0.021122 0.310659 0.049299 3 0.071844 0.055088 0.200352 0.009324 0.194862 4 0.045333 0.244622 0.031646 0.018370 0.318689 5 0.121780 0.007981 0.025094 0.117131 0.337957 6 0.003448 0.000045 0.001062 0.004034 0.034494 7 0.464905 0.080472 0.012883 0.893368 0.003691 8 0.005148 0.000163 0.001747 0.007002 0.404325 9 0.000281 0.000001 0.000097 0.000489 0.040932 10 0.000267 0.000010 0.000098 0.000376 0.047677 11 0.000152 0.000124 0.000127 0.000212 0.217598 12 0.000006 0.000006 0.000006 0.000009 0.024172 13 0.000032 0.000339 0.000087 -0.000001 0.022835 14 0.000002 0.000001 0.000002 0.000005 0.020966 15 0.047023 1.227517 0.198410 0.057167 0.067884 16 0.004530 0.123802 0.016848 0.005930 0.015092 17 0.066086 0.160148 1.251033 0.059180 0.028214 18 0.007413 0.013909 0.131459 0.004387 0.005840 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.052961 0.123989 0.031187 0.134441 0.261945 2 0.133346 0.164553 0.098011 0.400795 0.157274 3 0.461623 0.100719 0.078422 0.490339 0.129385 4 0.361371 0.101373 0.108958 0.276904 0.276097 5 0.100727 0.437462 0.183151 0.110305 0.261586 6 0.005167 0.092108 0.040330 0.055164 0.048108 7 0.014617 0.047879 0.033683 0.137436 0.059149 8 0.314260 0.121873 0.478740 0.045252 0.054819 9 0.044486 -0.000001 0.143377 0.013899 0.000159 10 0.036443 0.000074 0.147471 0.016776 0.032133 11 0.247017 0.490319 0.318046 0.007862 0.024664 12 0.030433 0.085672 0.086540 0.002350 0.012397 13 0.029991 0.083326 0.086159 0.003087 0.000145 14 0.029022 0.105590 0.063698 0.000099 0.003991 15 0.042766 0.012029 0.055857 0.116253 0.319610 16 0.005253 0.004979 0.022684 0.002672 0.144448 17 0.073855 0.022938 0.021226 0.132268 0.162151 18 0.016659 0.005118 0.002460 0.054100 0.051939 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.159640 0.274325 0.155673 0.175180 0.226352 2 0.092051 0.231196 0.116154 0.126415 0.096915 3 0.181749 0.194563 0.100694 0.099088 0.030207 4 0.149407 0.155413 0.133326 0.096077 0.138985 5 0.309773 0.149441 0.204964 0.133328 0.099964 6 0.142681 0.076660 0.005326 0.004288 0.010558 7 0.167304 0.118830 0.066904 0.061111 0.180610 8 0.080223 0.041599 0.312336 0.350883 0.139764 9 0.008520 0.007881 0.160062 0.036904 0.072403 10 0.031303 0.005840 0.002299 0.179074 0.012774 11 0.042201 0.036810 0.145677 0.295462 0.263946 12 0.003251 0.001534 0.001616 0.167914 0.029075 13 0.005686 0.021933 0.073699 0.026861 0.108218 14 0.016836 0.002483 0.027679 0.029602 0.057809 15 0.144057 0.351740 0.140796 0.068345 0.210141 16 0.054230 0.163230 0.032728 0.000047 0.014959 17 0.293195 0.161789 0.218975 0.112662 0.207878 18 0.117893 0.004733 0.101090 0.036761 0.099441 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.044965 0.058756 0.309843 0.059307 0.039309 2 0.208901 0.113876 0.176225 0.105146 0.115801 3 0.054089 0.220893 0.087314 0.101344 0.028770 4 0.014846 0.098488 0.162214 0.092644 0.021964 5 0.036015 0.179697 0.039753 0.097009 0.043939 6 0.011476 0.117218 0.007355 0.032398 0.003401 7 0.640648 0.268674 0.189069 0.089775 0.236385 8 0.077492 0.081979 0.025768 0.106016 0.422602 9 0.000740 0.001027 0.020321 0.085367 0.068273 10 0.009463 0.000559 0.000119 0.012114 0.001109 11 0.400486 0.168217 0.044317 0.271123 0.427721 12 0.028600 0.092748 0.008821 0.078005 0.000060 13 0.026663 0.002118 0.007515 0.204393 0.069442 14 0.275137 0.020383 0.033944 0.008261 0.049512 15 0.087182 0.144860 0.538028 0.429820 0.133463 16 0.013264 0.000001 0.009656 0.049751 0.001350 17 0.065685 0.412797 0.322828 0.176392 0.307788 18 0.004349 0.017708 0.016912 0.001136 0.029110 31 32 33 34 35 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.363502 0.023588 0.109679 0.156318 0.463480 2 0.155176 0.018106 0.081060 0.123156 0.031639 3 0.042917 0.057778 0.050545 0.062176 0.041574 4 0.218712 0.019385 0.026382 0.026822 0.230732 5 0.072054 0.102550 0.119254 0.279985 0.286048 6 0.008003 0.027741 0.103005 0.000377 0.003865 7 0.113774 0.022930 0.125407 0.183448 0.277871 8 0.032051 0.331383 0.162220 0.245591 0.133874 9 0.003377 0.000185 0.034254 0.057459 0.127776 10 0.000026 0.241679 0.144546 0.001881 0.008414 11 0.083420 0.326583 0.111584 0.154293 0.082257 12 0.006884 0.202624 0.074538 0.000548 0.002154 13 0.042008 0.004458 0.030635 0.031640 0.044914 14 0.000004 0.076464 0.000597 0.105061 0.000364 15 0.583568 0.178629 0.311124 0.211731 0.149402 16 0.006232 0.000749 0.005591 0.010017 0.068351 17 0.240922 0.364167 0.507499 0.347323 0.035041 18 0.027371 0.001004 0.002078 0.002174 0.012245 36 37 38 2.000000 2.000000 2.000000 1 1.068135 0.362450 0.007574 2 0.072716 0.050674 0.000801 3 0.027601 0.256986 0.548819 4 0.024779 0.045441 0.463224 5 0.050984 0.005920 0.011236 6 0.058339 0.002686 0.026685 7 0.461283 1.099431 0.208658 8 0.074646 0.011353 0.033974 9 0.000031 0.000101 0.002753 10 0.006478 0.000021 0.000708 11 0.013300 0.004102 0.001777 12 0.000388 0.000027 0.000006 13 0.000007 0.000003 0.000426 14 0.006354 0.001849 0.001573 15 0.063746 0.051212 0.324411 16 0.000053 0.003831 0.000014 17 0.071010 0.086108 0.367358 18 0.000151 0.017806 0.000003 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99773 1.99585 2 O 1 S 1.82491 1.71315 3 O 1 X 1.38629 1.40460 4 O 1 Y 1.21272 1.24027 5 O 1 Z 1.82651 1.82652 6 C 2 S 1.99384 1.98603 7 C 2 S 1.09491 1.06531 8 C 2 X 0.90214 0.95583 9 C 2 Y 0.80363 0.86455 10 C 2 Z 0.90348 0.91039 11 C 3 S 1.99299 1.98580 12 C 3 S 1.10583 1.04453 13 C 3 X 0.93126 0.98703 14 C 3 Y 0.85618 0.91486 15 C 3 Z 1.09271 1.09792 16 C 4 S 1.99319 1.98602 17 C 4 S 1.11832 1.04937 18 C 4 X 0.82358 0.87720 19 C 4 Y 0.96874 1.01739 20 C 4 Z 0.99810 1.00500 21 C 5 S 1.99241 1.98455 22 C 5 S 1.17808 1.06544 23 C 5 X 0.79728 0.84560 24 C 5 Y 0.94375 0.98030 25 C 5 Z 1.01436 1.03447 26 H 6 S 0.92508 0.96493 27 O 7 S 1.99807 1.99722 28 O 7 S 1.86635 1.75347 29 O 7 X 1.49646 1.53106 30 O 7 Y 1.58739 1.61094 31 O 7 Z 1.31276 1.31326 32 C 8 S 1.99208 1.98507 33 C 8 S 1.18226 1.03113 34 C 8 X 0.99103 1.01931 35 C 8 Y 0.95320 0.99029 36 C 8 Z 0.98050 1.01095 37 H 9 S 0.93017 0.96481 38 H 10 S 0.93874 0.97179 39 C 11 S 1.99203 1.98537 40 C 11 S 1.18410 1.01347 41 C 11 X 0.98050 1.01378 42 C 11 Y 1.00275 1.03089 43 C 11 Z 1.02299 1.04704 44 H 12 S 0.93939 0.97016 45 H 13 S 0.92563 0.95960 46 H 14 S 0.93630 0.96743 47 O 15 S 1.99763 1.99585 48 O 15 S 1.82700 1.69021 49 O 15 X 1.16999 1.19827 50 O 15 Y 1.42619 1.43619 51 O 15 Z 1.84685 1.84629 52 H 16 S 0.77963 0.83936 53 O 17 S 1.99766 1.99587 54 O 17 S 1.82861 1.69478 55 O 17 X 1.44365 1.45496 56 O 17 Y 1.13171 1.15843 57 O 17 Z 1.87575 1.87635 58 H 18 S 0.78459 0.84349 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.8111780 2 0.2712505 4.7335545 3 -0.0298517 0.3677587 4.9236893 4 -0.0177668 -0.0514285 0.5740610 4.8481467 5 0.2642754 -0.0464958 -0.0462272 0.3652833 4.7427757 6 -0.0174640 0.0016260 0.0001587 -0.0234091 0.3738788 7 -0.0159146 0.4381917 -0.0232302 0.0002994 0.0007088 8 -0.0166025 0.0010418 -0.0000359 -0.0205181 0.3506302 9 -0.0010010 0.0000120 -0.0000145 0.0011466 -0.0223423 10 -0.0002327 0.0000999 0.0001358 -0.0024574 -0.0228031 11 0.0001984 -0.0000095 0.0000062 -0.0005590 -0.0192100 12 0.0000027 -0.0000004 -0.0000004 0.0000069 -0.0019809 13 0.0000008 -0.0000003 0.0000085 -0.0001175 -0.0018747 14 -0.0000037 0.0000002 -0.0000001 -0.0000042 0.0011461 15 0.0000303 0.0003281 -0.0156134 0.2876559 -0.0143445 16 -0.0000128 0.0000061 -0.0069138 -0.0420939 0.0022149 17 0.0000330 -0.0109032 0.2791043 -0.0192761 0.0003037 18 0.0000426 -0.0070258 -0.0440637 0.0029505 -0.0000542 6 7 8 9 10 6 0.6167865 7 -0.0000058 7.8592533 8 -0.0248001 -0.0000013 4.7429379 9 -0.0015568 -0.0000006 0.3834707 0.6168932 10 0.0017373 -0.0000014 0.3833705 -0.0229722 0.6253583 11 -0.0021827 0.0000000 0.3608354 -0.0208568 -0.0211869 12 0.0004171 0.0000000 -0.0208604 -0.0023265 0.0018100 13 0.0000035 0.0000000 -0.0204302 0.0018006 -0.0019943 14 0.0000087 0.0000000 -0.0198989 -0.0020803 -0.0021544 15 -0.0000860 0.0000000 -0.0000405 -0.0000052 0.0000513 16 -0.0000339 -0.0000001 -0.0000253 0.0000014 -0.0000151 17 -0.0000028 -0.0001071 -0.0000004 0.0000000 -0.0000010 18 0.0000019 0.0018456 0.0000005 0.0000000 0.0000002 11 12 13 14 15 11 4.7317689 12 0.3845260 0.6208861 13 0.3850064 -0.0216484 0.6052946 14 0.3848210 -0.0214561 -0.0210095 0.6169218 15 -0.0008301 0.0000174 0.0005757 0.0000079 7.7502847 16 0.0000478 -0.0000013 0.0000102 -0.0000011 0.2597164 17 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000916 18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000017 16 17 18 16 0.5659891 17 0.0008255 7.7675369 18 -0.0000821 0.2599652 0.5710072 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.248162 -0.248162 8.180386 -0.180386 2 C 5.698006 0.301994 5.782103 0.217897 3 C 5.978972 0.021028 6.030136 -0.030136 4 C 5.901920 0.098080 5.934972 0.065028 5 C 5.925884 0.074116 5.910370 0.089630 6 H 0.925077 0.074923 0.964933 0.035067 7 O 8.261038 -0.261038 8.205957 -0.205957 8 C 6.099073 -0.099073 6.036739 -0.036739 9 H 0.930168 0.069832 0.964813 0.035187 10 H 0.938745 0.061255 0.971791 0.028209 11 C 6.182375 -0.182375 6.090557 -0.090557 12 H 0.939392 0.060608 0.970159 0.029841 13 H 0.925625 0.074375 0.959603 0.040397 14 H 0.936297 0.063703 0.967434 0.032566 15 O 8.267658 -0.267658 8.166803 -0.166803 16 H 0.779632 0.220368 0.839364 0.160636 17 O 8.277386 -0.277386 8.180390 -0.180390 18 H 0.784590 0.215410 0.843491 0.156509 ------------------------------- 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 1.400 0.983 1 5 1.447 0.945 1 7 2.302 0.135 2 3 1.509 0.953 2 7 1.215 1.902 3 4 1.321 1.746 3 7 2.456 0.055 3 15 2.462 0.081 3 17 1.396 1.022 4 5 1.537 0.963 4 15 1.384 1.052 4 17 2.440 0.070 5 6 1.099 0.951 5 8 1.555 0.965 8 9 1.089 0.973 8 10 1.088 0.975 8 11 1.540 1.000 11 12 1.086 0.983 11 13 1.085 0.979 11 14 1.086 0.983 15 16 0.990 0.925 17 18 0.990 0.927 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.165 2.165 0.000 2 C 3.914 3.914 0.000 3 C 3.933 3.933 0.000 4 C 3.946 3.946 0.000 5 C 3.910 3.910 0.000 6 H 0.994 0.994 0.000 7 O 2.177 2.177 0.000 8 C 3.960 3.960 0.000 9 H 0.995 0.995 0.000 10 H 0.996 0.996 0.000 11 C 3.964 3.964 0.000 12 H 0.996 0.996 0.000 13 H 0.994 0.994 0.000 14 H 0.996 0.996 0.000 15 O 2.110 2.110 0.000 16 H 0.951 0.951 0.000 17 O 2.069 2.069 0.000 18 H 0.954 0.954 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.558932 -1.287130 -0.239672 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.884400 0.287277 0.452113 1.959055 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 115.34 , TOTAL = 117.4 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 118.22 , TOTAL = 121.8 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 97.57%, TOTAL = 96.43% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 117.4 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 121.8 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 96.39% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 0.28 , TOTAL = 117.7 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.31 , TOTAL = 122.1 SECONDS ( 2.0 MIN) CPU UTILIZATION: STEP = 89.51%, TOTAL = 96.37% ---------------------- GRADIENT OF THE ENERGY ---------------------- SCHWARZ SCREENING SKIPPED 30370 BLOCKS, COMPUTED 52183 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 1.67 , TOTAL = 119.4 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 1.71 , TOTAL = 123.8 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 97.80%, TOTAL = 96.39% NSERCH= 0 ENERGY= -524.4524270 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0000005 -0.0000001 2 C 6.0 0.0000007 -0.0000004 0.0000007 3 C 6.0 -0.0000005 -0.0000001 -0.0000008 4 C 6.0 0.0000004 -0.0000002 -0.0000002 5 C 6.0 -0.0000002 -0.0000001 0.0000004 6 H 1.0 0.0000000 -0.0000001 0.0000004 7 O 8.0 -0.0000003 0.0000006 -0.0000002 8 C 6.0 0.0000001 0.0000000 -0.0000003 9 H 1.0 -0.0000001 0.0000000 0.0000000 10 H 1.0 0.0000000 -0.0000001 0.0000000 11 C 6.0 0.0000002 -0.0000001 -0.0000001 12 H 1.0 -0.0000002 0.0000001 0.0000001 13 H 1.0 0.0000002 0.0000003 -0.0000001 14 H 1.0 -0.0000003 0.0000000 0.0000001 15 O 8.0 -0.0000003 -0.0000005 0.0000002 16 H 1.0 0.0000002 0.0000004 -0.0000001 17 O 8.0 0.0000002 0.0000002 0.0000001 18 H 1.0 -0.0000002 0.0000006 -0.0000002 MAXIMUM GRADIENT = 0.0000008 RMS GRADIENT = 0.0000003 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** *** F:\PCGamess\Facio\ascorbic acid molda.out *** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.6937780090 -0.2960182168 -0.7393426766 C 6.0 1.5779016811 -1.6450834660 -0.3829002177 C 6.0 0.1337881401 -1.9272219717 -0.0493247302 C 6.0 -0.5538353683 -0.8085937628 -0.1975172899 C 6.0 0.3902010897 0.3226556010 -0.6337731132 H 1.0 0.1010723430 0.6972906816 -1.6252849420 O 8.0 2.5197702461 -2.4126123504 -0.3687363416 C 6.0 0.4605471079 1.5189823792 0.3575178819 H 1.0 1.3207394925 2.1249606356 0.0783443643 H 1.0 0.6397546305 1.1389227115 1.3614430587 C 6.0 -0.8149115198 2.3820595815 0.3364966793 H 1.0 -0.9758036153 2.8013635656 -0.6521256496 H 1.0 -1.6852701773 1.7912306952 0.6036946766 H 1.0 -0.7209417391 3.2006892682 1.0434501387 O 8.0 -1.9012054372 -0.5419235444 -0.0309156056 H 1.0 -2.2984650612 -1.4071605195 0.2397550705 O 8.0 -0.3450700918 -3.1803866640 0.3377253911 H 1.0 0.4569502702 -3.7601546237 0.3214933053 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C C C 1 O 0.0000000 1.4001627 * 2.3601947 * 2.3681373 * 2 C 1.4001627 * 0.0000000 1.5087540 * 2.2974735 * 3 C 2.3601947 * 1.5087540 * 0.0000000 1.3214069 * 4 C 2.3681373 * 2.2974735 * 1.3214069 * 0.0000000 5 C 1.4467947 * 2.3120482 * 2.3386485 * 1.5366356 * 6 H 2.0756367 * 3.0350060 3.0615009 2.1760314 * 7 O 2.3020823 * 1.2150793 * 2.4557154 * 3.4712020 8 C 2.4531997 * 3.4362789 3.4854866 2.5989703 * 9 H 2.5824230 * 3.8068506 4.2243741 3.4922589 10 H 2.7537831 * 3.4166568 3.4128450 2.7654719 * 11 C 3.8240102 4.7393004 4.4293111 3.2455509 12 H 4.0899935 5.1346650 4.8942910 3.6628565 13 H 4.1926512 4.8404458 4.1907395 2.9463830 * 14 H 4.6082735 5.5498351 5.3122682 4.2002708 15 O 3.6723622 3.6667481 2.4618265 * 1.3835734 * 16 H 4.2580834 3.9332590 2.5039742 * 1.8955796 * 17 O 3.6927711 2.5640354 * 1.3962574 * 2.4403830 * 18 H 3.8282316 2.4952411 * 1.8977834 * 3.1627158 C H O C 1 O 1.4467947 * 2.0756367 * 2.3020823 * 2.4531997 * 2 C 2.3120482 * 3.0350060 1.2150793 * 3.4362789 3 C 2.3386485 * 3.0615009 2.4557154 * 3.4854866 4 C 1.5366356 * 2.1760314 * 3.4712020 2.5989703 * 5 C 0.0000000 1.0986549 * 3.4766363 1.5552505 * 6 H 1.0986549 * 0.0000000 4.1352764 2.1762138 * 7 O 3.4766363 4.1352764 0.0000000 4.4972527 8 C 1.5552505 * 2.1762138 * 4.4972527 0.0000000 9 H 2.1497247 * 2.5353860 * 4.7145651 1.0886131 * 10 H 2.1701282 * 3.0668814 4.3750864 1.0883136 * 11 C 2.5758231 * 2.7433665 * 5.8827149 1.5401749 * 12 H 2.8302471 * 2.5561345 * 6.2837004 2.1741630 * 13 H 2.8276528 * 3.0587701 6.0249717 2.1769828 * 14 H 3.5115230 3.7503145 6.6336747 2.1666926 * 15 O 2.5221971 * 2.8437267 * 4.8123410 3.1584947 16 H 3.3142482 3.6966023 4.9594946 4.0234722 17 O 3.7088729 4.3690770 3.0489139 4.7679639 18 H 4.1936057 4.8770291 2.5588109 * 5.2792611 H H C H 1 O 2.5824230 * 2.7537831 * 3.8240102 4.0899935 2 C 3.8068506 3.4166568 4.7393004 5.1346650 3 C 4.2243741 3.4128450 4.4293111 4.8942910 4 C 3.4922589 2.7654719 * 3.2455509 3.6628565 5 C 2.1497247 * 2.1701282 * 2.5758231 * 2.8302471 * 6 H 2.5353860 * 3.0668814 2.7433665 * 2.5561345 * 7 O 4.7145651 4.3750864 5.8827149 6.2837004 8 C 1.0886131 * 1.0883136 * 1.5401749 * 2.1741630 * 9 H 0.0000000 1.7556632 * 2.1665059 * 2.5030417 * 10 H 1.7556632 * 0.0000000 2.1707045 * 3.0705369 11 C 2.1665059 * 2.1707045 * 0.0000000 1.0858528 * 12 H 2.5030417 * 3.0705369 1.0858528 * 0.0000000 13 H 3.0697659 2.5308948 * 1.0853560 * 1.7609077 * 14 H 2.5014163 * 2.4906817 * 1.0857109 * 1.7605093 * 15 O 4.1839142 3.3496843 3.1408126 3.5241792 16 H 5.0597011 4.0464625 4.0704397 4.5007288 17 O 5.5667684 4.5469013 5.5822541 6.0958154 18 H 5.9531366 5.0115738 6.2725316 6.7863273 H H O H 1 O 4.1926512 4.6082735 3.6723622 4.2580834 2 C 4.8404458 5.5498351 3.6667481 3.9332590 3 C 4.1907395 5.3122682 2.4618265 * 2.5039742 * 4 C 2.9463830 * 4.2002708 1.3835734 * 1.8955796 * 5 C 2.8276528 * 3.5115230 2.5221971 * 3.3142482 6 H 3.0587701 3.7503145 2.8437267 * 3.6966023 7 O 6.0249717 6.6336747 4.8123410 4.9594946 8 C 2.1769828 * 2.1666926 * 3.1584947 4.0234722 9 H 3.0697659 2.5014163 * 4.1839142 5.0597011 10 H 2.5308948 * 2.4906817 * 3.3496843 4.0464625 11 C 1.0853560 * 1.0857109 * 3.1408126 4.0704397 12 H 1.7609077 * 1.7605093 * 3.5241792 4.5007288 13 H 0.0000000 1.7634874 * 2.4275434 * 3.2769142 14 H 1.7634874 * 0.0000000 4.0687141 4.9362724 15 O 2.4275434 * 4.0687141 0.0000000 0.9898044 * 16 H 3.2769142 4.9362724 0.9898044 * 0.0000000 17 O 5.1559534 6.4309764 3.0852781 2.6400154 * 18 H 5.9570651 7.0966188 4.0052593 3.6243035 O H 1 O 3.6927711 3.8282316 2 C 2.5640354 * 2.4952411 * 3 C 1.3962574 * 1.8977834 * 4 C 2.4403830 * 3.1627158 5 C 3.7088729 4.1936057 6 H 4.3690770 4.8770291 7 O 3.0489139 2.5588109 * 8 C 4.7679639 5.2792611 9 H 5.5667684 5.9531366 10 H 4.5469013 5.0115738 11 C 5.5822541 6.2725316 12 H 6.0958154 6.7863273 13 H 5.1559534 5.9570651 14 H 6.4309764 7.0966188 15 O 3.0852781 4.0052593 16 H 2.6400154 * 3.6243035 17 O 0.0000000 0.9897631 * 18 H 0.9897631 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 545.3879482154 ELECTRONIC ENERGY = -1069.8403751990 TOTAL ENERGY = -524.4524269836 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -524.4524269836 -4.474536706E-08-5.461045325E-07-9.195037751E-08 7.261659250E-07-3.511335955E-07 6.725627878E-07-4.892960587E-07-6.443247325E-08-7.926102511E-07 3.987342064E-07 -1.536870807E-07-1.604355573E-07-1.662709415E-07-1.230026314E-07 4.337258414E-07 2.030609949E-08-1.427558782E-07 3.974293296E-07-3.462983699E-07 5.543547344E-07 -1.865533744E-07 1.272504865E-07-2.817551075E-08-2.503117800E-07-8.408623305E-08 0.000000000E+00-4.845379496E-08 2.230539774E-08-1.093175667E-07 4.888822243E-08 1.803090955E-07-1.493044732E-07-1.107378644E-07-2.293172218E-07 5.414144064E-08 9.101436194E-08 2.305532962E-07 3.122659081E-07-1.370047745E-07-2.510231207E-07 2.213142980E-08 7.596209456E-08-2.992742499E-07-4.721891798E-07 1.787197956E-07 1.925619629E-07 3.710290801E-07-6.297990332E-08 1.794237397E-07 2.217348587E-07 1.242125444E-07-1.672764870E-07 6.044481897E-07-1.814823914E-07 -1.884399950E+00 2.872767686E-01 4.521133988E-01 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 119.4 SECONDS ( 2.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 123.9 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 96.36% AN INPUT FILE FOR -PLTORB- HAS BEEN PUNCHED. I/O STATISTICS: DATA READ TOTAL = 70.382 MB, DATA WRITTEN TOTAL = 9.999 MB 197280 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 23:14:10 LT 29-APR-2007