     Spartan Properties Archive 117
    
PROP STRING INITIAL_KEYWORDS 4 BEGIN
   "OPT"
   "HF"
   "3-21G(*)"
   "FREQ"
END
PROP STRING CALCULATION_VERSION = " 129c_"
PROP STRING CALCULATION_TARGET = "x86/Darwin"
PROP STRING CALCULATION_CPUTARGET = "P4"
PROP STRING CALC_MACHINEHOSTNAME = "ngmac.ch.liv.ac.uk"
PROP STRING CALC_START_TIMESTAMP = "Wed Nov  7 15:39:55 2007"
PROP STRING CALC_START_TIMESTAMP2 = "2007-11-07 15:39:55.374"
PROP STRING CALCULATION_EXE_PATH = "/Applications/Spartan 06.app/Contents/SharedSupport/P4"
PROP STRING CALCULATION_EXE_TIME = "2007-10-31 01:12"
PROP VALUE ORIGINAL_ATOM_COUNT =       12.00000000 
PROP VALUE:BYATOM ORIGINAL_COORDS 12  3 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       1.0756060 
        0.0000000       0.0000000       3.8479670       0.0000000      -1.2004680       1.7686970 
        0.0000000       1.2004670       1.7686960       0.0000000       1.2004680       3.1548770 
        0.0000000      -1.2004670       3.1548770       0.0000000      -2.1319700       1.2308940 
        0.0000000       2.1319690       1.2308930       0.0000000       2.1319700       3.6926800 
        0.0000000      -2.1319690       3.6926810       0.0000000       0.0000000       4.9235740 
END
PROP VALUE SCF_ITERS =       2.000000000 
PROP VALUE SCF_CTIME =     0.08154000000 
PROP VALUE CORR_ENERGIES 1 BEGIN
     -229.4194454 
END
PROP VALUE QC0_TIME =       1.460000000 
PROP VALUE DIPDERIV 36  3 BEGIN
       -0.1071262  -8.3424938E-15  -1.3629933E-16   1.9843829E-14     0.077591243  -8.2607850E-17 
   -2.2351271E-16   1.4123825E-16       0.1556630       0.1384720   1.6422974E-13   2.8203273E-16 
    1.6202317E-14      -0.1089375   1.2872512E-15   3.5790912E-15  -1.7057185E-15      -0.1556630 
        0.1384720  -2.9476421E-14  -5.1608453E-16   3.3417713E-14      -0.1089375   2.2863470E-16 
    7.7718220E-16  -7.4876959E-16      -0.1556630    -0.047084888       0.1071314   1.0107516E-15 
        0.1071310     0.076619813  -1.5740616E-15   2.4331893E-15   5.0516229E-15      -0.1556630 
     -0.047084888      -0.1071314  -1.5056702E-15      -0.1071310     0.076619813   9.5573524E-17 
   -3.8098789E-15   3.7317881E-16      -0.1556630    -0.047084888       0.1071314   2.2519138E-15 
        0.1071310     0.076619813   3.5442664E-16   3.9456235E-15  -9.4775813E-16      -0.1556630 
     -0.047084888      -0.1071314  -9.7114015E-16      -0.1071310     0.076619813   9.1668474E-16 
    9.5218847E-16  -5.5222276E-15      -0.1556630     0.031411982    -0.079985023  -1.6671757E-17 
     -0.079985125    -0.060946697  -1.9402252E-16  -2.2338733E-15  -2.1620279E-15       0.1556630 
      0.031411982     0.079985023   2.0872895E-16     0.079985125    -0.060946697  -2.2818328E-16 
   -2.1201042E-15   2.4720966E-15       0.1556630     0.031411982    -0.079985023  -5.3332354E-16 
     -0.079985125    -0.060946697  -9.1323597E-16  -1.0934323E-15   2.3468899E-17       0.1556630 
      0.031411982     0.079985023  -1.3451666E-17     0.079985125    -0.060946697   1.5727956E-16 
   -2.2783098E-15   2.8966928E-15       0.1556630      -0.1071262  -3.8278660E-15  -6.0785802E-17 
   -7.3129253E-15     0.077591243  -4.7739063E-17   7.1836618E-17   1.2820340E-16       0.1556630 
END
PROP VALUE IR_INTENS0 30 BEGIN
    5.1442878E-13   5.9366315E-23   7.1361965E-24   1.4391188E-24     152.4811617   1.0340172E-20 
    1.8538721E-24   1.9878012E-25   1.6700655E-22       3.6475243       3.6475712   4.1204283E-11 
    1.5045685E-12   2.4299569E-23   6.1064253E-24   7.2950212E-12   9.0304183E-23   6.5182539E-23 
    1.1092127E-11   1.1613944E-23      15.9951608      15.9951340   2.1060016E-22   5.4143914E-22 
    1.7906387E-09   1.2131581E-21   4.5807475E-21      38.7103448      38.7104361   6.0874977E-21 
END
PROP VALUE GX_ZPVE =       68.27744853 
PROP VALUE GX_THERMO 5 BEGIN
       68.2774485      69.0064013       0.8888115       0.8888115       0.5925410 
END
PROP VALUE MULTI_STEP_ENERGIES 4 BEGIN
     2001.0000000    -229.4194454    2002.0000000    -229.4194454 
END
PROP VALUE QC2_TIME =       11.12000000 
PROP VALUE SOLV_SM54_A =     -0.7020191068 
PROP VALUE SOLV_CORRECTION =     -0.7020191068 
PROP VALUE BE_TIME_SE_MIN =       0.000000000 
PROP VALUE PROP_KEYWORDS =       0.000000000 
PROP VALUE PROP_ISOTOPES 0  2 BEGIN
END
PROP VALUE PRUNE_VERBOSE =      -1.000000000 
PROP STRING SYM_STRING = "D6h"
PROP VALUE E_KCAL =      -143962.8953 
PROP STRING DO_QSAR = "STARTED"
PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 12 BEGIN
        1.4450940      14.9365853      14.9365854      14.9365853      14.9365853      14.9365853 
       14.9365853       1.4450941       1.4450941       1.4450941       1.4450941       1.4450940 
END
PROP VALUE:BYATOM ATOMIC_CPK_AREA 12 BEGIN
        5.1907800      13.8053635      13.8053635      13.8053633      13.8053633      13.8053633 
       13.8053633       5.1907802       5.1907802       5.1907802       5.1907802       5.1907800 
END
PROP VALUE CPKVOLUME =       98.29007624 
PROP VALUE CPKAREA =       113.9768609 
PROP VALUE OVALITY =       1.106605408 
PROP VALUE WEIGHT =       78.11400000 
PROP VALUE HOMO_N =       21.00000000 
PROP VALUE E_HOMO =     -0.3390031571 
PROP VALUE E_LUMO =      0.1512492256 
PROP VALUE TOT_ELECTRONEG =     0.09387696575 
PROP VALUE TOT_HARDNESS =      0.2451261914 
PROP VALUE EST_POLARIZ =       46.21649381 
PROP VALUE LogP_GC =       2.034000000 
PROP VALUE MO_ENERGY 66 BEGIN
      -11.1754771     -11.1752472     -11.1752472     -11.1750314     -11.1750314     -11.1744668 
       -1.1573945      -1.0165187      -1.0165187      -0.8256314      -0.8256314      -0.7199157 
       -0.6394553      -0.6249545      -0.5927995      -0.5927995      -0.5084908      -0.4914289 
       -0.4914289      -0.3390032      -0.3390032       0.1512492       0.1512492       0.2573532 
        0.3244979       0.3244979       0.3720433       0.3720433       0.3755049       0.3756596 
        0.5085581       0.5085581       0.5243352       0.5243352       0.8134606       0.8351897 
        0.8703258       0.9068756       0.9555416       1.0075726       1.0075726       1.0537086 
        1.0537086       1.0886183       1.0886183       1.1079443       1.1079443       1.1365396 
        1.1787794       1.2904424       1.3163275       1.3163275       1.4150538       1.4150538 
        1.4241373       1.5581629       1.5581629       1.5974361       1.7231761       1.7331502 
        1.7331502       1.8123605       1.8123605       2.1726545       2.1726545       2.7750944 
END
DIPOLE
     -2.1528784E-10  -1.7882520E-10       0.0000000
PROP VALUE DIPOLE_VEC 3 BEGIN
   -2.1528784E-10  -1.7882520E-10       0.0000000 
END
PROP VALUE DIPOLE_MAG =   2.798701588E-10 
PROP VALUE Q_MINUS_MUL =     -0.2393064383 
PROP VALUE Q_PLUS_MUL =      0.2393064580 
MULLIKEN
         0.23930646     -0.23930644     -0.23930644     -0.23930644     -0.23930644     -0.23930644
        -0.23930644      0.23930646      0.23930646      0.23930646      0.23930646      0.23930646
PROP VALUE:BYATOM MULCHARGES 12 BEGIN
        0.2393065      -0.2393064      -0.2393064      -0.2393064      -0.2393064      -0.2393064 
       -0.2393064       0.2393065       0.2393065       0.2393065       0.2393065       0.2393065 
END
PROP VALUE Q_MINUS_NAO =     -0.2393999120 
PROP VALUE Q_PLUS_NAO =      0.2393999310 
NPA
         0.23939993     -0.23939991     -0.23939991     -0.23939991     -0.23939991     -0.23939991
        -0.23939991      0.23939993      0.23939993      0.23939993      0.23939993      0.23939993
PROP VALUE:BYATOM NATCHARGES 12 BEGIN
        0.2393999      -0.2393999      -0.2393999      -0.2393999      -0.2393999      -0.2393999 
       -0.2393999       0.2393999       0.2393999       0.2393999       0.2393999       0.2393999 
END
PROP VALUE CHELP_INFO =       1025.501000 
PROP VALUE Q1_POINTS =       66.00000000 
PROP VALUE Q1_COORDS 66  3 BEGIN
        4.6424866       0.0000000      -0.0000000       2.7164320       0.0000000      -0.0000000 
        2.5164320       0.0000000      -0.0000000       2.6164320       0.1000000      -0.0000000 
        2.6164320      -0.1000000      -0.0000000       2.6164320       0.0000000       0.1000000 
        2.6164320       0.0000000      -0.1000000       2.5586970    -0.057735026    -0.057735026 
        2.6741670     0.057735026    -0.057735026       2.6741670    -0.057735026     0.057735026 
        2.5586970     0.057735026     0.057735026      -2.5164320       0.0000000       0.0000000 
       -2.7164320       0.0000000       0.0000000      -2.6164320       0.1000000       0.0000000 
       -2.6164320      -0.1000000       0.0000000      -2.6164320       0.0000000       0.1000000 
       -2.6164320       0.0000000      -0.1000000      -2.6741670    -0.057735026    -0.057735026 
       -2.5586970     0.057735026    -0.057735026      -2.5586970    -0.057735026     0.057735026 
       -2.6741670     0.057735026     0.057735026       1.4082160       2.2658965       0.0000000 
        1.2082160       2.2658965       0.0000000       1.3082160       2.3658965       0.0000000 
        1.3082160       2.1658965       0.0000000       1.3082160       2.2658965       0.1000000 
        1.3082160       2.2658965      -0.1000000       1.2504810       2.2081615    -0.057735026 
        1.3659510       2.3236315    -0.057735026       1.3659510       2.2081615     0.057735026 
        1.2504810       2.3236315     0.057735026       1.4082160      -2.2658965      -0.0000000 
        1.2082160      -2.2658965      -0.0000000       1.3082160      -2.1658965      -0.0000000 
        1.3082160      -2.3658965      -0.0000000       1.3082160      -2.2658965       0.1000000 
        1.3082160      -2.2658965      -0.1000000       1.2504810      -2.3236315    -0.057735026 
        1.3659510      -2.2081615    -0.057735026       1.3659510      -2.3236315     0.057735026 
        1.2504810      -2.2081615     0.057735026      -1.2082160      -2.2658965      -0.0000000 
       -1.4082160      -2.2658965      -0.0000000      -1.3082160      -2.1658965      -0.0000000 
       -1.3082160      -2.3658965      -0.0000000      -1.3082160      -2.2658965       0.1000000 
       -1.3082160      -2.2658965      -0.1000000      -1.3659510      -2.3236315    -0.057735026 
       -1.2504810      -2.2081615    -0.057735026      -1.2504810      -2.3236315     0.057735026 
       -1.3659510      -2.2081615     0.057735026      -1.2082160       2.2658965       0.0000000 
       -1.4082160       2.2658965       0.0000000      -1.3082160       2.3658965       0.0000000 
       -1.3082160       2.1658965       0.0000000      -1.3082160       2.2658965       0.1000000 
       -1.3082160       2.2658965      -0.1000000      -1.3659510       2.2081615    -0.057735026 
       -1.2504810       2.3236315    -0.057735026      -1.2504810       2.2081615     0.057735026 
       -1.3659510       2.3236315     0.057735026       2.3212433       4.0205113       0.0000000 
        2.3212433      -4.0205113      -0.0000000      -2.3212433      -4.0205113      -0.0000000 
       -2.3212433       4.0205113       0.0000000      -4.6424866       0.0000000       0.0000000 
END
PROP VALUE Q1_CHARGES 66 BEGIN
        0.1923004       6.1918790       7.6318299       3.3068602       3.3068602     -10.2965234 
      -10.2965234       0.2205999      -0.2469835      -0.2469835       0.2205999       7.6318299 
        6.1918790       3.3068602       3.3068602     -10.2965234     -10.2965234      -0.2469835 
        0.2205999       0.2205999      -0.2469835       4.0249244       4.1683364       5.6207589 
        6.6310527      -9.6142816     -10.9507978       1.3380662      -0.1622958      -0.5929729 
       -0.6488355       4.0249244       4.1683364       6.6310527       5.6207589     -10.9507978 
       -9.6142816      -0.6488355      -0.5929729      -0.1622958       1.3380662       4.1683364 
        4.0249244       6.6310527       5.6207589      -9.6142816     -10.9507978      -0.1622958 
        1.3380662      -0.6488355      -0.5929729       4.1683364       4.0249244       5.6207589 
        6.6310527     -10.9507978      -9.6142816      -0.5929729      -0.6488355       1.3380662 
       -0.1622958       0.1940871       0.1940871       0.1940871       0.1940871       0.1923004 
END
PROP VALUE Q1_RMS =       1.265513398 
PROP VALUE Q1_PRMS =      0.8568727188 
PROP VALUE:BYATOM Q1_ATOMIC_MM 12  10 BEGIN
        0.1923004       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
       -0.2083848      -0.5031512  -3.3574093E-12  -1.9877987E-14       0.5598034       0.2689200 
       -0.8287234  -5.5219388E-15  -6.8204517E-14     0.012576277 
       -0.2083848       0.5031512  -3.5945564E-12   6.9063773E-14       0.5598034       0.2689200 
       -0.8287234  -3.2456700E-13  -1.5135729E-13    -0.012576277 
       -0.1860449      -0.2483886      -0.4850851    -0.015063392       0.3321669       0.4959071 
       -0.8280739     0.032512000     0.020928366     0.019425868 
       -0.1860449      -0.2483886       0.4850851     0.015063392       0.3321669       0.4959071 
       -0.8280739    -0.032512000    -0.020928366     0.019425868 
       -0.1860449       0.2483886       0.4850851    -0.015063392       0.3321669       0.4959071 
       -0.8280739     0.032512000    -0.020928366    -0.019425868 
       -0.1860449       0.2483886      -0.4850851     0.015063392       0.3321669       0.4959071 
       -0.8280739    -0.032512000     0.020928366    -0.019425868 
        0.1940871       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
        0.1940871       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
        0.1940871       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
        0.1940871       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
        0.1923004       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
CHELP
         0.14352870     -0.14526465     -0.14526465     -0.14225382     -0.14225382     -0.14225382
        -0.14225382      0.14312180      0.14312180      0.14312180      0.14312180      0.14352870
PROP VALUE:BYATOM ESPCHARGES 12 BEGIN
        0.1435287      -0.1452646      -0.1452646      -0.1422538      -0.1422538      -0.1422538 
       -0.1422538       0.1431218       0.1431218       0.1431218       0.1431218       0.1435287 
END
PROP VALUE CHELP_RMS =       2.681279754 
PROP VALUE CHELP_PRMS =       2.681279754 
PROP VALUE IR_INTENS 30 BEGIN
    7.6089809E-16   2.6319809E-28   7.3793466E-19   1.0540469E-14     152.4819435   1.1295591E-11 
    1.5119385E-27   4.5736608E-27   4.3616643E-25       3.6475460       3.6475025   2.2533572E-11 
    1.3539946E-26   1.1152073E-26   2.8380920E-16   1.6762181E-11   3.1789904E-28   1.1650570E-15 
    9.4044382E-12   1.1138288E-25      15.9952539      15.9952685   6.6032532E-26   1.4846462E-25 
    3.0639538E-12   7.2335938E-27   2.1238200E-25      38.7105924      38.7105052   8.4094925E-26 
END
PROP VALUE THERMO_INFO =       11298.14999 
PROP VALUE THERMO_TEMP =       298.1499939 
PROP VALUE THERMO_PRESS =       1.000000000 
PROP VALUE THERMO 10 BEGIN
       68.2775628      52.6332720       0.8887221       0.8887221       0.7286845     0.038979064 
      0.020668455    0.0032164795       2.9807885       2.9807885 
END
PROP VALUE ZEROPOINT =       68.27756279 
PROP VALUE G_THERMO =       52.63327204 
PROP VALUE H_TRAN =      0.8887220600 
PROP VALUE H_ROT =      0.8887220600 
PROP VALUE H_VIB =      0.7286845045 
PROP VALUE H_TOT =       71.37617279 
PROP VALUE S_TRAN =     0.03897906426 
PROP VALUE S_ROT =     0.02066845467 
PROP VALUE S_VIB =    0.003216479512 
PROP VALUE S_TOT =     0.06286399844 
PROP VALUE C_TRAN =       2.980788456 
PROP VALUE C_ROT =       2.980788456 
PROP VALUE C_VIB =       8.872066290 
PROP VALUE C_TOT =       14.83364320 
PROP VALUE G_THERMO_0 =       52.63327204 
PROP VALUE H_TRAN_0 =      0.8887220600 
PROP VALUE H_ROT_0 =      0.8887220600 
PROP VALUE H_VIB_0 =      0.7286845045 
PROP VALUE H_TOT_0 =       71.37617279 
PROP VALUE S_TRAN_0 =     0.03897906426 
PROP VALUE S_ROT_0 =     0.02066845467 
PROP VALUE S_VIB_0 =    0.003216479512 
PROP VALUE S_TOT_0 =     0.06286399844 
PROP VALUE C_TRAN_0 =       2.980788456 
PROP VALUE C_ROT_0 =       2.980788456 
PROP VALUE C_VIB_0 =       8.872066290 
PROP VALUE C_TOT_0 =       14.83364320 
PROP VALUE MIN_VIBRATIONS =       0.000000000 
PROP VALUE FREQ_SCALE =       1.000000000 
PROP VALUE FREQ_QUALITY =       1.000000000 
VIBFREQ
  30
    466.32     E2u
    466.32     E2u
    698.36     E2g
    698.36     E2g
    784.74     A2u
    819.82     B2g
    995.43     E1g
    995.43     E1g
   1078.30     A1g
   1136.81     E1u
   1136.81     E1u
   1148.03     B1u
   1156.64     E2u
   1156.64     E2u
   1200.33     B2g
   1234.87     B2u
   1323.21     E2g
   1323.21     E2g
   1365.74     B2u
   1544.19     A2g
   1658.22     E1u
   1658.22     E1u
   1763.81     E2g
   1763.81     E2g
   3344.67     B1u
   3354.64     E2g
   3354.64     E2g
   3372.94     E1u
   3372.94     E1u
   3387.39     A1g
 -0.0000  0.0000  0.2573  0.0000  0.0000  0.1117 -0.0000  0.0000  0.1117
 -0.0000 -0.0000  0.0152  0.0000 -0.0000 -0.1269 -0.0000 -0.0000  0.0152
  0.0000 -0.0000 -0.1269 -0.0000  0.0000  0.0351  0.0000  0.0000 -0.2923
 -0.0000  0.0000  0.0351  0.0000  0.0000 -0.2923 -0.0000  0.0000  0.2573
  0.0000 -0.0000 -0.1890 -0.0000 -0.0000 -0.0821  0.0000 -0.0000 -0.0821
 -0.0000 -0.0000  0.1378  0.0000 -0.0000 -0.0557 -0.0000 -0.0000  0.1378
 -0.0000 -0.0000 -0.0557 -0.0000 -0.0000  0.3173 -0.0000 -0.0000 -0.1283
  0.0000 -0.0000  0.3173 -0.0000 -0.0000 -0.1283  0.0000 -0.0000 -0.1890
 -0.1454 -0.0007 -0.0000 -0.1458  0.0005  0.0000  0.1458 -0.0005  0.0000
 -0.0108  0.0917  0.0000 -0.0123 -0.0901  0.0000  0.0108 -0.0917  0.0000
  0.0123  0.0901  0.0000  0.1017  0.0265 -0.0000  0.1013 -0.0243 -0.0000
 -0.1017 -0.0265 -0.0000 -0.1013  0.0243 -0.0000  0.1454  0.0007 -0.0000
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PROP STRING FREQ_LAB 30 BEGIN
   "E2u"
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   "E1g"
   "A1g"
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   "E1u"
   "B1u"
   "E2u"
   "E2u"
   "B2g"
   "B2u"
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   "B2u"
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   "E2g"
   "B1u"
   "E2g"
   "E2g"
   "E1u"
   "E1u"
   "A1g"
END
PROP VALUE FREQ_VAL 30 BEGIN
      466.3186636     466.3186636     698.3641973     698.3641973     784.7444801     819.8151793 
      995.4325637     995.4325637    1078.3027963    1136.8050238    1136.8050238    1148.0338801 
     1156.6357490    1156.6357490    1200.3328522    1234.8749374    1323.2147730    1323.2147730 
     1365.7372377    1544.1910629    1658.2240532    1658.2240532    1763.8127019    1763.8127019 
     3344.6715141    3354.6363910    3354.6363910    3372.9404166    3372.9404166    3387.3880964 
END
PROP VALUE MOMENT_I_cm 3 BEGIN
        0.1931896       0.1931896       0.0965948 
END
PROP VALUE MOMENT_I 3 BEGIN
       87.2596347      87.2596398     174.5192744 
END
PROP VALUE TOTAL_MASS =       78.04695000 
PROP VALUE TOTAL_WALL_TIME =        0.2822
