INPUT=256~885~ARCHIVE=1435~18021~PROPARC=19456~9508~PROPIN=0~0~MOLSTATE=1141~248~VIBSTATE=1389~26~OUTPUT=29034~3298~CELLS=1415~20~ISOD=0~0~ISOE=0~0~RETCODE=28964~70~VOUT=32332~10895~ BEGININPUT OPT HF 3-21G(*) FREQ carbon dioxide 0 1 6 0.000000000 0.000000000 0.000000000 8 0.000000000 0.000000000 -1.155762203 8 0.000000000 0.000000000 1.155762203 ENDCART EMPTYVAL ENDEMPTYVAL PLANE ENDPLANE POINT ENDPOINT ISOTOPE ENDISOTOPE FROZEN ENDFROZEN TRANSITION ENDTRANSITION ATOMALIGN ENDATOMALIGN ATOMLABELS "C2" "O1" "O2" ENDATOMLABELS MOLFONT Helvetica 12 ENDMOLFONT LABELTYPE LABELATOM ENDLABELTYPE SEARCHCENTER ENDSEARCHCENTER BEGINFORMALCHARGE ENDFORMALCHARGE BEGINRES ENDRES HESSIAN -2 -3 -3 1 2 2 1 3 2 ENDHESS SEARCHLINK ENDSEARCHLINK LIGAND ENDLIGAND STRUCTMODEL 3 0 524288 0 ENDSTRUCTMODEL ALIGN 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ENDALIGN BEGINPROPIN ELCHARGE SOLVENT=SM54 ENDPROPIN ENDINPUT BEGINMOLSTATE MODEL=3~HYDROGEN=1~LABELS=0 -0.00000004 -0.00000004 1.00000000 0.00000000 -0.99999994 0.00000000 -0.00000004 0.00000000 0.00000000 -0.99999994 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 ENDMOLSTATE BEGINVIBSTATE ENDVIBSTATE BEGINCELLS ENDCELLS BEGINARCHIVE External AB INITIO PROGRAM: converted archive file Jobname.Temp 3 27 9 18 0 1 27 0 RHF 3-21G(d) NOOPT FREQ GEOMETRY 6 0.0000000 0.0000000 0.0000000 8 0.0000000 0.0000000 -2.1840739 8 0.0000000 0.0000000 2.1840739 BASIS 0 3 1 1 0 1 2 4 1 0 1 1 6 1 0 0 3 7 2 0 1 2 10 2 0 1 1 12 2 0 0 3 13 3 0 1 2 16 3 0 1 1 18 3 0 1.7225600000D+02 2.0931324850D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.5910900000D+01 2.9367514349D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.5333500000D+00 1.8017371154D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.6649800000D+00 -7.4738433973D-01 1.7091775761D+00 0.0000000000D+00 0.0000000000D+00 7.7054500000D-01 7.1266102521D-01 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-6.3806816997D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.3363462660D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.3468269499D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.3363462660D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.3468269499D-01 0.0000000000D+00 3.9132744260D-02 3.5913348820D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.4618941208D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -4.0888135868D-02 1.2052129858D+00 0.0000000000D+00 0.0000000000D+00 2.1697943724D-01 -1.7194931344D+00 0.0000000000D+00 0.0000000000D+00 -7.6091114196D-01 -4.0888135868D-02 1.2052129858D+00 0.0000000000D+00 0.0000000000D+00 -2.1697943724D-01 -1.7194931344D+00 0.0000000000D+00 0.0000000000D+00 7.6091114196D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -5.2651545898D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.5843722561D+00 -3.2607817175D-03 1.3923695923D+00 0.0000000000D+00 0.0000000000D+00 6.5961360584D-02 -3.0758806550D+00 0.0000000000D+00 0.0000000000D+00 -8.5608930996D-01 3.2607817175D-03 -1.3923695923D+00 0.0000000000D+00 0.0000000000D+00 6.5961360584D-02 3.0758806550D+00 0.0000000000D+00 0.0000000000D+00 -8.5608930996D-01 HESSIAN 3-21G(d) 9 1.4343335090D-01 0.0000000000D+00 1.4343335090D-01 0.0000000000D+00 0.0000000000D+00 2.0040320115D+00 -7.1716675452D-02 0.0000000000D+00 0.0000000000D+00 3.5859623561D-02 0.0000000000D+00 -7.1716675452D-02 0.0000000000D+00 0.0000000000D+00 3.5859623561D-02 0.0000000000D+00 0.0000000000D+00 -1.0020160058D+00 0.0000000000D+00 0.0000000000D+00 1.1178018917D+00 -7.1716675452D-02 0.0000000000D+00 0.0000000000D+00 3.5857051890D-02 0.0000000000D+00 0.0000000000D+00 3.5859623562D-02 0.0000000000D+00 -7.1716675452D-02 0.0000000000D+00 0.0000000000D+00 3.5857051890D-02 0.0000000000D+00 0.0000000000D+00 3.5859623561D-02 0.0000000000D+00 0.0000000000D+00 -1.0020160058D+00 0.0000000000D+00 0.0000000000D+00 -1.1578588593D-01 0.0000000000D+00 0.0000000000D+00 1.1178018917D+00 GEOMETRY2 6 0.00000000000000 0.00000000000000 0.00000000000000 8 0.00000000000000 0.00000000000000 -2.18407389997000 8 0.00000000000000 0.00000000000000 2.18407389997000 ENDARCHIVE BEGINPROPARC Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "3-21G(*)" "FREQ" END PROP STRING CALCULATION_VERSION = " 123" PROP STRING CALCULATION_TARGET = "PowerPC(Darwin)" PROP STRING MACHINEHOSTNAME = "ngmac.ch.liv.ac.uk" PROP VALUE ORIGINAL_ATOM_COUNT = 3.000000000 PROP VALUE ORIGINAL_COORDS BYATOM 3 BEGIN 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.1557622 0.0000000 0.0000000 1.1557622 END PROP VALUE BE_TIME_SE_MIN = 0.001000000000 PROP VALUE BE_TIME_HF_MIN = 0.001000000000 PROP VALUE SCF_ITERS = 10.00000000 PROP VALUE SCF_CTIME = 0.1100000000 PROP VALUE CORR_ENERGIES 1 BEGIN -186.5612575 END PROP VALUE QM_DIPOLE 3 BEGIN -2.4933448E-15 5.2927456E-15 5.5586284E-13 END PROP VALUE QM_QUADPOLE 6 BEGIN 7.0737899 7.0737899 -14.1475799 8.0472606E-15 4.2559585E-15 -3.3258744E-16 END PROP VALUE QM_OCTPOLE 10 BEGIN 3.7391937E-14 -2.6806111E-14 4.6738356E-12 -8.9353703E-15 -2.3212864E-12 1.2463979E-14 8.2184660E-14 -4.9855916E-14 -2.3525492E-12 3.5741481E-14 END PROP VALUE DIPDERIV 9 3 BEGIN 0.7647749 5.5815691E-16 -7.7288099E-16 7.7758973E-16 0.7647749 -7.4037496E-16 -6.0786293E-16 6.2748612E-16 2.5553081 -0.3823875 7.2426230E-16 5.3436226E-16 -1.1157253E-15 -0.3823875 -4.5080750E-16 4.2124046E-16 -8.1710885E-16 -1.2776540 -0.3823875 -1.2824192E-15 2.3851873E-16 3.3813556E-16 -0.3823875 1.1911825E-15 1.8662247E-16 1.8962274E-16 -1.2776540 END PROP VALUE IR_INTENS0 4 BEGIN 65.3558552 65.3558552 1.7414274E-25 729.6317909 END PROP VALUE GX_ZPVE = 7.446734655 PROP VALUE GX_THERMO 5 BEGIN 7.4467347 7.6144664 0.8888115 0.5925410 0.5925410 END PROP VALUE SOLV_SM54_A = 4.042310067 PROP VALUE BE_TIME_SE_MIN = 0.000000000 PROP STRING PROP_KEYWORDS 2 BEGIN "ELCHARGE" "SOLVENT=SM54" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "Dih" PROP VALUE E_KCAL = -117068.9726 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 13.8548989 9.6929249 9.6929249 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 17.7017692 17.6409789 17.6409789 END PROP VALUE CPKVOLUME = 33.24074874 PROP VALUE CPKAREA = 52.98372693 PROP VALUE OVALITY = 1.059768931 PROP VALUE WEIGHT = 44.00900000 PROP VALUE HOMO_N = 11.00000000 PROP VALUE E_HOMO = -0.5214903956 PROP VALUE E_LUMO = 0.2110410601 PROP VALUE TOT_ELECTRONEG = 0.1552246677 PROP VALUE TOT_HARDNESS = 0.3662657279 PROP VALUE LogP_GC = -0.4668000000 PROP VALUE MO_ENERGY 27 BEGIN -20.5591679 -20.5578174 -11.4221860 -1.5491108 -1.5032817 -0.7719919 -0.7222298 -0.7222298 -0.7221156 -0.5214904 -0.5214904 0.2110411 0.2110411 0.2942237 0.6702574 0.8471053 0.8471053 1.2137968 1.2768222 1.7352903 1.7352903 1.8249176 1.8483952 1.9501234 1.9501234 3.3319457 3.9367337 END DIPOLE 2.9721085E-14 0.0000000 5.4570028E-11 PROP VALUE DIPOLE_VEC 3 BEGIN 2.9721085E-14 0.0000000 5.4570028E-11 END PROP VALUE DIPOLE_MAG = 5.457003623E-11 PROP VALUE Q_MINUS_MUL = -0.5413033621 MULLIKEN 1.0826067 -0.54130336 -0.54130336 PROP VALUE MULCHARGES BYATOM BEGIN 1.0826067 -0.5413034 -0.5413034 END PROP VALUE Q_MINUS_NAO = -0.5759380226 PROP VALUE Q_PLUS_NAO = -100.0000000 NPA 1.1518760 -0.57593802 -0.57593802 PROP VALUE NATCHARGES BYATOM BEGIN 1.1518760 -0.5759380 -0.5759380 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 30.00000000 PROP VALUE Q1_COORDS 30 3 BEGIN 0.1000000 0.0000000 0.0000000 -0.1000000 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000 -0.1000000 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000 -0.1000000 -0.057735026 -0.057735026 -0.057735026 0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 0.057735026 0.1000000 0.0000000 -2.1840739 -0.1000000 0.0000000 -2.1840739 0.0000000 0.1000000 -2.1840739 0.0000000 -0.1000000 -2.1840739 0.0000000 0.0000000 -2.0840739 0.0000000 0.0000000 -2.2840739 -0.057735026 -0.057735026 -2.2418089 0.057735026 0.057735026 -2.2418089 0.057735026 -0.057735026 -2.1263389 -0.057735026 0.057735026 -2.1263389 0.1000000 0.0000000 2.1840739 -0.1000000 0.0000000 2.1840739 0.0000000 0.1000000 2.1840739 0.0000000 -0.1000000 2.1840739 0.0000000 0.0000000 2.2840739 0.0000000 0.0000000 2.0840739 -0.057735026 -0.057735026 2.1263389 0.057735026 0.057735026 2.1263389 0.057735026 -0.057735026 2.2418089 -0.057735026 0.057735026 2.2418089 END PROP VALUE Q1_CHARGES 30 BEGIN -1.2439116 -1.2439116 -1.1631483 -1.1631483 2.6252144 2.6252144 0.1257109 0.1257109 0.1257109 0.1257109 -4.2390490 -4.2390490 -4.1204047 -4.1204047 9.0223128 7.4221406 -0.051119727 -0.051119727 -0.046441326 -0.046441326 -4.2390490 -4.2390490 -4.1204047 -4.1204047 7.4221406 9.0223128 -0.046441326 -0.046441326 -0.051119727 -0.051119727 END PROP VALUE Q1_RMS = 0.8464789516 PROP VALUE Q1_PRMS = 0.09226105895 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.9391525 4.5918401E-13 4.5263545E-13 -1.3139573E-12 -0.1062375 -0.0997208 0.2059584 4.5647097E-13 -4.1171920E-13 1.9248304E-13 -0.4695763 1.2558499E-12 -1.9356019E-13 0.4080302 -0.3383537 -0.3287804 0.6671342 -0.00012583185 1.5951263E-13 -3.3507914E-13 -0.4695763 -1.6335584E-12 -2.2151435E-13 -0.4080302 -0.3383537 -0.3287804 0.6671342 0.00012583185 7.6237564E-13 3.3691854E-13 END CHELP 1.1269684 -0.56348419 -0.56348419 PROP VALUE ESPCHARGES BYATOM BEGIN 1.1269684 -0.5634842 -0.5634842 END PROP VALUE CHELP_RMS = 0.9648355278 PROP VALUE CHELP_PRMS = 0.9648355278 PROP VALUE IR_INTENS 4 BEGIN 65.3558477 65.3558477 3.2192488E-29 729.6317153 END PROP VALUE THERMO_INFO = 11298.15000 PROP VALUE THERMO_TEMP = 298.1500000 PROP VALUE THERMO_PRESS = 1.000000000 PROP VALUE THERMO 10 BEGIN 7.4467341 -5.5356202 0.8887221 0.5924814 0.1676742 0.037270023 0.013057384 0.00073317778 2.9807885 1.9871923 END PROP VALUE ZEROPOINT = 7.446734106 PROP VALUE G_THERMO = -5.535620194 PROP VALUE H_TRAN = 0.8887220782 PROP VALUE H_ROT = 0.5924813854 PROP VALUE H_VIB = 0.1676741970 PROP VALUE H_TOT = 9.688093152 PROP VALUE S_TRAN = 0.03727002305 PROP VALUE S_ROT = 0.01305738394 PROP VALUE S_VIB = 0.0007331777784 PROP VALUE S_TOT = 0.05106058476 PROP VALUE C_TRAN = 2.980788456 PROP VALUE C_ROT = 1.987192304 PROP VALUE C_VIB = 1.917483152 PROP VALUE C_TOT = 6.885463912 PROP VALUE G_THERMO_0 = -5.535620194 PROP VALUE H_TRAN_0 = 0.8887220782 PROP VALUE H_ROT_0 = 0.5924813854 PROP VALUE H_VIB_0 = 0.1676741970 PROP VALUE H_TOT_0 = 9.688093152 PROP VALUE S_TRAN_0 = 0.03727002305 PROP VALUE S_ROT_0 = 0.01305738394 PROP VALUE S_VIB_0 = 0.0007331777784 PROP VALUE S_TOT_0 = 0.05106058476 PROP VALUE C_TRAN_0 = 2.980788456 PROP VALUE C_ROT_0 = 1.987192304 PROP VALUE C_VIB_0 = 1.917483152 PROP VALUE C_TOT_0 = 6.885463912 PROP VALUE MIN_VIBRATIONS = 0.000000000 PROP VALUE FREQ_SCALE = 1.000000000 PROP VALUE FREQ_QUALITY = 1.000000000 VIBFREQ 4 659.04 Piu 659.04 Piu 1427.58 Sg+ 2463.41 Su+ -0.0000 0.2462 0.0000 0.0000 -0.0923 -0.0000 0.0000 -0.0923 -0.0000 -0.2462 -0.0000 -0.0000 0.0923 0.0000 0.0000 0.0923 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.1768 0.0000 -0.0000 0.1768 -0.0000 0.0000 -0.2462 -0.0000 -0.0000 0.0923 0.0000 -0.0000 0.0923 PROP STRING FREQ_LAB 4 BEGIN "Piu" "Piu" "Sg+" "Su+" END PROP VALUE FREQ_VAL 4 BEGIN 659.0376978 659.0376978 1427.5774958 2463.4146082 END PROP VALUE MOMENT_I_cm 3 BEGIN 0.0000000 0.3945011 0.3945011 END PROP VALUE MOMENT_I 3 BEGIN 0.0000000 42.7315768 42.7315768 END PROP VALUE TOTAL_MASS = 43.98983000 PROP VALUE PROP_TIME_MIN = 0.002 PROP VALUE TOTAL_WALL_TIME = 0.1528 ENDPROPARC BEGINRETCODE 0 0 164 sp_property Successful completion ENDRETCODE BEGINOUTPUT MacSPARTAN '04 MECHANICS PROGRAM: MAC/G5 build 123 (Job run on ngmac.ch.liv.ac.uk) Reading coordinates from previous archive Adjusted 2 (out of 9) low frequency modes Reason for exit: Successful completion Mechanics CPU Time : 0:00:00.0 Mechanics Wall Time: 0:00:00.6 MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 Job run on machine : ngmac.ch.liv.ac.uk CARBON DIOXIDE Memory Used: 51.82 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 0:00:00.0 Semi-Empirical Program Wall Time: 0:00:00.5 MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 123 Job run on machine : ngmac.ch.liv.ac.uk Calculation started: Wed Mar 16 12:00:39 2005 CARBON DIOXIDE Run type: Geometry optimization Model: RHF/3-21G(*) Number of shells: 9 3 S shells 6 SP shells Number of basis functions: 27 Number of electrons: 22 Number of heavy atoms: 3 Number of hydrogens: 0 Use of molecular symmetry enabled Molecular charge: 0 Spin multiplicity: 1 Memory model: incore 3.8 Mb Point Group = DIH Order = 1 Nsymop = 4 This system has 1 degrees of freedom Hessian from MMFF94 calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -186.5612575 .00000 .00000 CARBON DIOXIDE E(HF) = -186.5612575 a.u. Memory Used: .000 Mb Reason for exit: Successful completion Fast HF Program CPU Time : 0:00:00.1 Fast HF Program Wall Time: 0:00:00.4 MacSPARTAN '04 Quantum Mechanics Program: (PowerPC(Darwin)) build 123 Job type: Frequency calculation. Method: RHF Basis set: 3-21G(*) Number of shells: 9 Number of basis functions: 27 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF total energy: -186.5612575 hartrees Program Wall Time: 0:00:05.0 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 0:00:00.9 Quantum Mechanics Program Wall Time: 0:00:05.1 MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 Job run on machine : ngmac.ch.liv.ac.uk Semi-empirical Property Calculation CARBON DIOXIDE Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A 4.042 Memory Used: 55.29 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 0:00:00.0 Semi-Empirical Program Wall Time: 0:00:00.3 SPARTAN PROPERTIES PACKAGE: MAC/G5 build 123 Reason for exit: Successful completion Properties Program CPU Time : 0:00:00.1 Properties Program Wall Time: 0:00:00.6 molecule carbon dioxide terminated normally End- molecule "carbon dioxide" Wed Mar 16 12:00:46 2005 ENDOUTPUT BEGINVOUTPUT MacSPARTAN '04 build 123 (Jan 26 2005) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2004 ---------------------------------------------------- Job run on "ngmac.ch.liv.ac.uk" (PowerMac 2.00 Ghz[dual processor] G5) Spartan 'O4 Quantum Mechanics Module 123 Macintosh (OS-X ppc) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment carbon dioxide $end $molecule 0 1 6 0 0 0 8 0 0 -1.155762218 8 0 0 1.155762218 $end $rem JOBTYPE FREQ EXCHANGE HF BASIS 3-21G* GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end -------------------------------------------------------------- Processing $rem in /Volumes/NGG5/Applications/beta/Spartan 04.app/Contents/MacOS/../SharedSupport//qchem/aux/../config/preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in system registry ... MEM_TOTAL 768 # MB ... AO2MO_DISK 768 # MB Processing $rem in the input. ... JOBTYPE FREQ ... EXCHANGE HF ... BASIS 3-21G* ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 768 Mega-Array Size in MB = 31 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C .000000 .000000 .000000 2 O .000000 .000000 -1.155762 3 O .000000 .000000 1.155762 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 58.6060755552 hartrees There are 11 alpha and 11 beta electrons Requested basis set is 3-21G(d) There are 9 shells and 27 basis functions ------------------------------------------------- - Entering fldman on Wed Mar 16 12:00:40 2005 - ------------------------------------------------- Distance Matrix (Angstroms) C ( 1) O ( 2) O ( 2) 1.155762 O ( 3) 1.155762 2.311524 ------------------------------------------------- - Entering gesman on Wed Mar 16 12:00:40 2005 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 42 shell pairs There are 405 function pairs Smallest overlap matrix eigenvalue = 2.09E-02 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Wed Mar 16 12:00:41 2005 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -187.2953069768 2.26E-01 2 -186.4726546303 3.34E-02 3 -186.5311596567 2.19E-02 4 -186.5610490457 1.46E-03 5 -186.5612404988 3.30E-04 6 -186.5612565090 6.90E-05 7 -186.5612574590 1.54E-05 8 -186.5612574987 1.34E-06 9 -186.5612574989 1.89E-07 10 -186.5612574989 8.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.11 s wall 1.00 s ------------------------------------------------- - Entering anlman on Wed Mar 16 12:00:42 2005 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 1.082607 2 O -.541303 3 O -.541303 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -14.3715 XY .0000 YY -14.3715 XZ .0000 YZ .0000 ZZ -21.4453 Traceless Quadrupole Moments (Debye-Ang) QXX 7.0738 QYY 7.0738 QZZ -14.1476 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -9.6352 XXXY .0000 XXYY -3.2117 XYYY .0000 YYYY -9.6352 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -17.5694 XYZZ .0000 YYZZ -17.5694 XZZZ .0000 YZZZ .0000 ZZZZ -103.2705 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -67.4043 XXXY .0000 XXXZ .0000 XXYY -22.4681 XXYZ .0000 XXZZ 89.8724 XYYY .0000 XYYZ .0000 XYZZ .0000 XZZZ .0000 YYYY -67.4043 YYYZ .0000 YYZZ 89.8724 YZZZ .0000 ZZZZ -179.7448 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Wed Mar 16 12:00:42 2005 - ------------------------------------------------- Calculating MO derivatives via CPSCF 1 3 9 .109260 .042571 2 3 9 .016670 .005587 3 3 9 .002474 .001135 4 5 7 .000341 .000180 5 10 2 .000053 .000026 6 12 0 .000000 .000000 Roots Converged Calculating analytic Hessian of the SCF energy Polarizability Matrix (a.u.) 1 2 3 1 -4.7228457 0.0000000 0.0000000 2 0.0000000 -4.7228457 0.0000000 3 0.0000000 0.0000000 -18.9903373 Direct stationary perturbation theory relativistic correction: rels = .073933830626 relv = -.261412119394 rel2e = .074473382426 E_rel = -.113004906342 Gradient time: CPU 0.74 s wall 3.00 s ------------------------------------------------- - Entering vibman on Wed Mar 16 12:00:45 2005 - ------------------------------------------------- ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Frequency: 659.04 659.04 1427.58 IR Intens: 65.356 65.356 .000 X Y Z X Y Z X Y Z C .881 .058 .000 .058 -.881 .000 .000 .000 .000 O -.331 -.022 .000 -.022 .331 .000 .000 .000 -.707 O -.331 -.022 .000 -.022 .331 .000 .000 .000 .707 Frequency: 2463.41 IR Intens: 729.632 X Y Z C .000 .000 -.883 O .000 .000 .331 O .000 .000 .331 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 7.447 kcal/mol Atom 1 Element C Has Mass 12.00000 Atom 2 Element O Has Mass 15.99491 Atom 3 Element O Has Mass 15.99491 Molecular Mass: 43.989820 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- .00000 152.59716 152.59716 X .00000 1.00000 .00000 Y .00000 .00000 1.00000 Z 1.00000 .00000 .00000 Rotational Symmetry Number is 2 The Molecule is a Symmetric Top Translational Enthalpy: .889 kcal/mol Rotational Enthalpy: .593 kcal/mol Vibrational Enthalpy: 7.614 kcal/mol gas constant (RT): .593 kcal/mol Translational Entropy: 37.271 cal/mol.K Rotational Entropy: 13.058 cal/mol.K Vibrational Entropy: .733 cal/mol.K Total Enthalpy: 9.688 kcal/mol Total Entropy: 51.061 cal/mol.K Total job wall time: 5.00 s ENDVOUTPUT