test.txt

 Entering Gaussian System, Link 0=g09
 Initial command:
 /export/apps/g09-D.01/l1.exe "/state/partition1/brueckna-Formamide_GSlabeled_Structure-378024/Gau-22024.inp" -scrdir="/state/partition1/brueckna-Formamide_GSlabeled_Structure-378024/"
 Entering Link 1 = /export/apps/g09-D.01/l1.exe PID=     22037.

 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 including trade secrets, belonging to Gaussian, Inc.

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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.

 ******************************************
 Gaussian 09:  AM64L-G09RevD.01 24-Apr-2013
                18-Jul-2017
 ******************************************
 %chk=Formamide_GSlabeled_Structure.chk
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=32768MB
 ----------------------------------------------------------------------
 # rhf/6-31G* gfprint gfinput scf=(direct,tight,maxcycle=300,xqc) freq=
 (noraman,readisotopes)
 ----------------------------------------------------------------------
 1/10=4,30=1,38=1,88=2/1,3;
 2/12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=1,16=1,24=110,25=1,30=1,71=2,116=1,140=1/1,2,3;
 4//1;
 5/5=2,7=300,8=3,13=1,32=2,38=5,98=1/2,8;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1,88=2/3;
 99//99;
 --------------------------
 Formamide_GS_Structure.log
 --------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H                     0.15232   1.47223   0.00005
 C                     0.16465   0.38155   0.
 O                     1.17963  -0.24515   0.00009
 N                    -1.07328  -0.15301  -0.00056
 H                    -1.17595  -1.14322   0.00116
 H                    -1.88834   0.41395   0.00198


 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.152320    1.472230    0.000050
      2          6           0        0.164650    0.381550    0.000000
      3          8           0        1.179630   -0.245150    0.000090
      4          7           0       -1.073280   -0.153010   -0.000560
      5          1           0       -1.175950   -1.143220    0.001160
      6          1           0       -1.888340    0.413950    0.001980
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  H    0.000000
     2  C    1.090750   0.000000
     3  O    2.001190   1.192869   0.000000
     4  N    2.035559   1.348416   2.254793   0.000000
     5  H    2.933408   2.030304   2.520970   0.995520   0.000000
     6  H    2.298750   2.053247   3.137970   0.992861   1.712390
                    6
     6  H    0.000000
 Stoichiometry    CH3NO
 Framework group  C1[X(CH3NO)]
 Deg. of freedom    12
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          1           0        0.152315    1.472231    0.000050
      2          6           0        0.164648    0.381551    0.000000
      3          8           0        1.179630   -0.245146    0.000090
      4          7           0       -1.073280   -0.153013   -0.000560
      5          1           0       -1.175947   -1.143223    0.001160
      6          1           0       -1.888342    0.413945    0.001980
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     63.6734822     11.2146471      9.5352351
 Standard basis: 6-31G(d) (6D, 7F)
 AO basis set in the form of general basis input (Overlap normalization):
      1 0
 S   3 1.00       0.000000000000
      0.1873113696D+02  0.3349460434D-01
      0.2825394365D+01  0.2347269535D+00
      0.6401216923D+00  0.8137573261D+00
 S   1 1.00       0.000000000000
      0.1612777588D+00  0.1000000000D+01
 ****
      2 0
 S   6 1.00       0.000000000000
      0.3047524880D+04  0.1834737132D-02
      0.4573695180D+03  0.1403732281D-01
      0.1039486850D+03  0.6884262226D-01
      0.2921015530D+02  0.2321844432D+00
      0.9286662960D+01  0.4679413484D+00
      0.3163926960D+01  0.3623119853D+00
 SP   3 1.00       0.000000000000
      0.7868272350D+01 -0.1193324198D+00  0.6899906659D-01
      0.1881288540D+01 -0.1608541517D+00  0.3164239610D+00
      0.5442492580D+00  0.1143456438D+01  0.7443082909D+00
 SP   1 1.00       0.000000000000
      0.1687144782D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.8000000000D+00  0.1000000000D+01
 ****
      3 0
 S   6 1.00       0.000000000000
      0.5484671660D+04  0.1831074430D-02
      0.8252349460D+03  0.1395017220D-01
      0.1880469580D+03  0.6844507810D-01
      0.5296450000D+02  0.2327143360D+00
      0.1689757040D+02  0.4701928980D+00
      0.5799635340D+01  0.3585208530D+00
 SP   3 1.00       0.000000000000
      0.1553961625D+02 -0.1107775495D+00  0.7087426823D-01
      0.3599933586D+01 -0.1480262627D+00  0.3397528391D+00
      0.1013761750D+01  0.1130767015D+01  0.7271585773D+00
 SP   1 1.00       0.000000000000
      0.2700058226D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.8000000000D+00  0.1000000000D+01
 ****
      4 0
 S   6 1.00       0.000000000000
      0.4173511460D+04  0.1834772160D-02
      0.6274579110D+03  0.1399462700D-01
      0.1429020930D+03  0.6858655181D-01
      0.4023432930D+02  0.2322408730D+00
      0.1282021290D+02  0.4690699481D+00
      0.4390437010D+01  0.3604551991D+00
 SP   3 1.00       0.000000000000
      0.1162636186D+02 -0.1149611817D+00  0.6757974388D-01
      0.2716279807D+01 -0.1691174786D+00  0.3239072959D+00
      0.7722183966D+00  0.1145851947D+01  0.7408951398D+00
 SP   1 1.00       0.000000000000
      0.2120314975D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.8000000000D+00  0.1000000000D+01
 ****
      5 0
 S   3 1.00       0.000000000000
      0.1873113696D+02  0.3349460434D-01
      0.2825394365D+01  0.2347269535D+00
      0.6401216923D+00  0.8137573261D+00
 S   1 1.00       0.000000000000
      0.1612777588D+00  0.1000000000D+01
 ****
      6 0
 S   3 1.00       0.000000000000
      0.1873113696D+02  0.3349460434D-01
      0.2825394365D+01  0.2347269535D+00
      0.6401216923D+00  0.8137573261D+00
 S   1 1.00       0.000000000000
      0.1612777588D+00  0.1000000000D+01
 ****

 AO basis set (Overlap normalization):
 Atom H1       Shell     1 S   3     bf    1 -     1          0.287833905450          2.782113160214          0.000095273693
      0.1873113696D+02  0.3349460434D-01
      0.2825394365D+01  0.2347269535D+00
      0.6401216923D+00  0.8137573261D+00
 Atom H1       Shell     2 S   1     bf    2 -     2          0.287833905450          2.782113160214          0.000095273693
      0.1612777588D+00  0.1000000000D+01
 Atom C2       Shell     3 S   6     bf    3 -     3          0.311140445552          0.721026731889          0.000000787386
      0.3047524880D+04  0.1834737132D-02
      0.4573695180D+03  0.1403732281D-01
      0.1039486850D+03  0.6884262226D-01
      0.2921015530D+02  0.2321844432D+00
      0.9286662960D+01  0.4679413484D+00
      0.3163926960D+01  0.3623119853D+00
 Atom C2       Shell     4 SP   3    bf    4 -     7          0.311140445552          0.721026731889          0.000000787386
      0.7868272350D+01 -0.1193324198D+00  0.6899906659D-01
      0.1881288540D+01 -0.1608541517D+00  0.3164239610D+00
      0.5442492580D+00  0.1143456438D+01  0.7443082909D+00
 Atom C2       Shell     5 SP   1    bf    8 -    11          0.311140445552          0.721026731889          0.000000787386
      0.1687144782D+00  0.1000000000D+01  0.1000000000D+01
 Atom C2       Shell     6 D   1     bf   12 -    17          0.311140445552          0.721026731889          0.000000787386
      0.8000000000D+00  0.1000000000D+01
 Atom O3       Shell     7 S   6     bf   18 -    18          2.229178248094         -0.463258850192          0.000170862738
      0.5484671660D+04  0.1831074430D-02
      0.8252349460D+03  0.1395017220D-01
      0.1880469580D+03  0.6844507810D-01
      0.5296450000D+02  0.2327143360D+00
      0.1689757040D+02  0.4701928980D+00
      0.5799635340D+01  0.3585208530D+00
 Atom O3       Shell     8 SP   3    bf   19 -    22          2.229178248094         -0.463258850192          0.000170862738
      0.1553961625D+02 -0.1107775495D+00  0.7087426823D-01
      0.3599933586D+01 -0.1480262627D+00  0.3397528391D+00
      0.1013761750D+01  0.1130767015D+01  0.7271585773D+00
 Atom O3       Shell     9 SP   1    bf   23 -    26          2.229178248094         -0.463258850192          0.000170862738
      0.2700058226D+00  0.1000000000D+01  0.1000000000D+01
 Atom O3       Shell    10 D   1     bf   27 -    32          2.229178248094         -0.463258850192          0.000170862738
      0.8000000000D+00  0.1000000000D+01
 Atom N4       Shell    11 S   6     bf   33 -    33         -2.028205179124         -0.289152325912         -0.001057459249
      0.4173511460D+04  0.1834772160D-02
      0.6274579110D+03  0.1399462700D-01
      0.1429020930D+03  0.6858655181D-01
      0.4023432930D+02  0.2322408730D+00
      0.1282021290D+02  0.4690699481D+00
      0.4390437010D+01  0.3604551991D+00
 Atom N4       Shell    12 SP   3    bf   34 -    37         -2.028205179124         -0.289152325912         -0.001057459249
      0.1162636186D+02 -0.1149611817D+00  0.6757974388D-01
      0.2716279807D+01 -0.1691174786D+00  0.3239072959D+00
      0.7722183966D+00  0.1145851947D+01  0.7408951398D+00
 Atom N4       Shell    13 SP   1    bf   38 -    41         -2.028205179124         -0.289152325912         -0.001057459249
      0.2120314975D+00  0.1000000000D+01  0.1000000000D+01
 Atom N4       Shell    14 D   1     bf   42 -    47         -2.028205179124         -0.289152325912         -0.001057459249
      0.8000000000D+00  0.1000000000D+01
 Atom H5       Shell    15 S   3     bf   48 -    48         -2.222217716983         -2.160378625168          0.002192869700
      0.1873113696D+02  0.3349460434D-01
      0.2825394365D+01  0.2347269535D+00
      0.6401216923D+00  0.8137573261D+00
 Atom H5       Shell    16 S   1     bf   49 -    49         -2.222217716983         -2.160378625168          0.002192869700
      0.1612777588D+00  0.1000000000D+01
 Atom H6       Shell    17 S   3     bf   50 -    50         -3.568448592663          0.782242156536          0.003742445129
      0.1873113696D+02  0.3349460434D-01
      0.2825394365D+01  0.2347269535D+00
      0.6401216923D+00  0.8137573261D+00
 Atom H6       Shell    18 S   1     bf   51 -    51         -3.568448592663          0.782242156536          0.003742445129
      0.1612777588D+00  0.1000000000D+01
 There are    51 symmetry adapted cartesian basis functions of A   symmetry.
 There are    51 symmetry adapted basis functions of A   symmetry.
    51 basis functions,    96 primitive gaussians,    51 cartesian basis functions
    12 alpha electrons       12 beta electrons
       nuclear repulsion energy        72.0749884825 Hartrees.
 NAtoms=    6 NActive=    6 NUniq=    6 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    51 RedAO= T EigKep=  5.13D-03  NBF=    51
 NBsUse=    51 1.00D-06 EigRej= -1.00D+00 NBFU=    51
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  205 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=1744952.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RHF) =  -168.930702718     A.U. after   13 cycles
            NFock= 13  Conv=0.24D-08     -V/T= 2.0020
 QCSCF skips out because SCF is already converged.
 Range of M.O.s used for correlation:     1    51
 NBasis=    51 NAE=    12 NBE=    12 NFC=     0 NFV=     0
 NROrb=     51 NOA=    12 NOB=    12 NVA=    39 NVB=    39
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     7 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in canonical form, NReq=1726073.
          There are    21 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     18 vectors produced by pass  0 Test12= 2.23D-15 4.76D-09 XBig12= 6.44D+00 1.84D+00.
 AX will form    18 AO Fock derivatives at one time.
     18 vectors produced by pass  1 Test12= 2.23D-15 4.76D-09 XBig12= 3.31D-01 1.58D-01.
     18 vectors produced by pass  2 Test12= 2.23D-15 4.76D-09 XBig12= 8.30D-03 2.67D-02.
     18 vectors produced by pass  3 Test12= 2.23D-15 4.76D-09 XBig12= 7.25D-05 1.80D-03.
     18 vectors produced by pass  4 Test12= 2.23D-15 4.76D-09 XBig12= 4.71D-07 1.59D-04.
     18 vectors produced by pass  5 Test12= 2.23D-15 4.76D-09 XBig12= 1.83D-09 9.38D-06.
     12 vectors produced by pass  6 Test12= 2.23D-15 4.76D-09 XBig12= 6.99D-12 5.07D-07.
      3 vectors produced by pass  7 Test12= 2.23D-15 4.76D-09 XBig12= 2.74D-14 2.95D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-16
 Solved reduced A of dimension   123 with    21 vectors.
 Isotropic polarizability for W=    0.000000       17.84 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -20.53007 -15.59118 -11.35051  -1.39318  -1.22012
 Alpha  occ. eigenvalues --   -0.85018  -0.75336  -0.67373  -0.60708  -0.57158
 Alpha  occ. eigenvalues --   -0.42856  -0.41490
 Alpha virt. eigenvalues --    0.21169   0.22134   0.25869   0.31745   0.42816
 Alpha virt. eigenvalues --    0.54630   0.75024   0.75708   0.86322   0.92804
 Alpha virt. eigenvalues --    0.96551   0.98912   1.07214   1.12011   1.16985
 Alpha virt. eigenvalues --    1.19860   1.30836   1.33534   1.46143   1.57331
 Alpha virt. eigenvalues --    1.64175   1.74792   1.75794   1.98165   2.06494
 Alpha virt. eigenvalues --    2.15733   2.20320   2.36719   2.47685   2.63455
 Alpha virt. eigenvalues --    2.63884   2.85675   2.99712   3.04806   3.31234
 Alpha virt. eigenvalues --    3.41750   4.16833   4.30940   4.60101
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  H    0.596270   0.412479  -0.052041  -0.108563   0.004754   0.003797
     2  C    0.412479   4.225746   0.612848   0.263635  -0.009396  -0.013647
     3  O   -0.052041   0.612848   8.077592  -0.092348   0.006251   0.002376
     4  N   -0.108563   0.263635  -0.092348   7.197274   0.307620   0.316622
     5  H    0.004754  -0.009396   0.006251   0.307620   0.304745  -0.012337
     6  H    0.003797  -0.013647   0.002376   0.316622  -0.012337   0.314274
 Mulliken charges:
               1
     1  H    0.143303
     2  C    0.508335
     3  O   -0.554678
     4  N   -0.884240
     5  H    0.398364
     6  H    0.388915
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     2  C    0.651639
     3  O   -0.554678
     4  N   -0.096961
 APT charges:
               1
     1  H   -0.055786
     2  C    1.304422
     3  O   -0.904476
     4  N   -0.853839
     5  H    0.252202
     6  H    0.257476
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     2  C    1.248636
     3  O   -0.904476
     4  N   -0.344161
 Electronic spatial extent (au):  <R**2>=            143.4367
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.9412    Y=              1.1328    Z=              0.0080  Tot=              4.1008
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -17.9626   YY=            -14.7904   ZZ=            -18.5076
   XY=              1.1987   XZ=             -0.0144   YZ=             -0.0015
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.8757   YY=              2.2965   ZZ=             -1.4207
   XY=              1.1987   XZ=             -0.0144   YZ=             -0.0015
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -12.6701  YYY=             -2.0383  ZZZ=              0.0078  XYY=             -2.8703
  XXY=              1.1490  XXZ=              0.0238  XZZ=              1.5309  YZZ=             -0.0666
  YYZ=              0.0057  XYZ=              0.0009
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -104.0647 YYYY=            -30.3870 ZZZZ=            -15.6662 XXXY=             -2.4936
 XXXZ=             -0.0465 YYYX=              3.1961 YYYZ=             -0.0046 ZZZX=             -0.0116
 ZZZY=             -0.0015 XXYY=            -21.5218 XXZZ=            -23.5945 YYZZ=             -8.6627
 XXYZ=              0.0010 YYXZ=             -0.0082 ZZXY=             -0.2832
 N-N= 7.207498848246D+01 E-N=-5.418280081246D+02  KE= 1.685855152046D+02
  Exact polarizability:  24.943  -1.193  19.214  -0.001   0.000   9.368
 Approx polarizability:  21.797  -2.071  16.545   0.001   0.000   9.339
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.3558   -2.4428   -0.0014   -0.0007   -0.0007    2.6437
 Low frequencies ---   99.7051  553.0799  583.3271
 Diagonal vibrational polarizability:
        6.3907099       2.1348136     781.2353745
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     99.7049               553.0799               583.3271
 Red. masses --      1.5977                 3.0444                 1.5398
 Frc consts  --      0.0094                 0.5487                 0.3087
 IR Inten    --    288.5073                14.6875                 1.8646
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1     0.00   0.00   0.11    -0.16  -0.18   0.01     0.00   0.00   0.36
     2   6     0.00   0.00   0.04     0.01  -0.19   0.00     0.00   0.00   0.12
     3   8     0.00   0.00   0.00     0.20   0.13   0.00     0.00   0.00  -0.07
     4   7     0.00   0.00  -0.17    -0.12  -0.01   0.00     0.00   0.00  -0.06
     5   1     0.00   0.00   0.45    -0.79   0.06   0.01     0.00   0.00   0.51
     6   1     0.00   0.00   0.87     0.18   0.43  -0.01     0.00   0.00  -0.77
                      4                      5                      6
                      A                      A                      A
 Frequencies --   1090.6540              1179.2929              1277.5800
 Red. masses --      2.9678                 1.5984                 2.7578
 Frc consts  --      2.0800                 1.3097                 2.6521
 IR Inten    --      3.2125                 5.3695                99.5241
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1    -0.24   0.12   0.00     0.00   0.00   0.97     0.49   0.24   0.00
     2   6     0.00   0.11   0.00     0.00   0.00  -0.22     0.19   0.24   0.00
     3   8    -0.17   0.00   0.00     0.00   0.00   0.06     0.03  -0.05   0.00
     4   7     0.26  -0.12   0.00     0.00   0.00   0.04    -0.14  -0.12   0.00
     5   1    -0.60  -0.03   0.00     0.00   0.00   0.06    -0.43  -0.12   0.00
     6   1     0.58   0.33   0.00     0.00   0.00   0.02    -0.40  -0.46   0.00
                      7                      8                      9
                      A                      A                      A
 Frequencies --   1560.8341              1654.6283              1993.0132
 Red. masses --      1.1936                 1.5545                 8.2622
 Frc consts  --      1.7132                 2.5075                19.3359
 IR Inten    --     15.1290               153.6889               483.8379
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1     0.95  -0.07   0.00     0.19  -0.11   0.00    -0.51  -0.29   0.00
     2   6    -0.03  -0.06   0.00    -0.06  -0.09   0.00     0.59  -0.28   0.00
     3   8    -0.05   0.07   0.00    -0.02   0.03   0.00    -0.34   0.21   0.00
     4   7     0.00  -0.03   0.00     0.13   0.08   0.00    -0.08   0.03   0.00
     5   1     0.05  -0.05   0.00    -0.28   0.16   0.00     0.11   0.00   0.00
     6   1     0.17   0.20   0.00    -0.46  -0.78   0.00    -0.18  -0.10   0.00
                     10                     11                     12
                      A                      A                      A
 Frequencies --   2843.1415              3214.3330              3925.3111
 Red. masses --      2.2523                 1.0894                 1.0833
 Frc consts  --     10.7267                 6.6313                 9.8345
 IR Inten    --     50.0833               101.4933                61.0459
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1    -0.01   0.01   0.00     0.01   1.00   0.00     0.00   0.01   0.00
     2   6    -0.01  -0.01   0.00     0.00  -0.09   0.00     0.00   0.00   0.00
     3   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   7     0.03   0.14   0.00     0.00   0.00   0.00     0.06  -0.05   0.00
     5   1    -0.11  -0.97   0.00     0.00   0.01   0.00     0.01   0.03   0.00
     6   1    -0.12   0.05   0.00     0.00  -0.02   0.00    -0.82   0.57   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  1 and mass   1.00783
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  8 and mass  15.99491
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  1 and mass   2.01410
 Atom     6 has atomic number  1 and mass   1.00783
 Molecular mass:    46.02774 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --    28.34369 160.92715 189.27076
           X            0.99985  -0.01734  -0.00008
           Y            0.01734   0.99985   0.00013
           Z            0.00008  -0.00013   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      3.05584     0.53822     0.45762
 Rotational constants (GHZ):          63.67348    11.21465     9.53524
 Zero-point vibrational energy     119476.4 (Joules/Mol)
                                   28.55555 (Kcal/Mol)
 Warning -- explicit consideration of   3 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    143.45   795.76   839.28  1569.21  1696.74
          (Kelvin)           1838.15  2245.69  2380.64  2867.50  4090.64
                             4624.70  5647.64

 Zero-point correction=                           0.045506 (Hartree/Particle)
 Thermal correction to Energy=                    0.049494
 Thermal correction to Enthalpy=                  0.050439
 Thermal correction to Gibbs Free Energy=         0.020304
 Sum of electronic and zero-point Energies=           -168.885197
 Sum of electronic and thermal Energies=              -168.881208
 Sum of electronic and thermal Enthalpies=            -168.880264
 Sum of electronic and thermal Free Energies=         -168.910398

                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   31.058             10.894             63.423
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.405
 Rotational               0.889              2.981             21.384
 Vibrational             29.281              4.932              4.634
 Vibration     1          0.604              1.949              3.460
 Vibration     2          0.908              1.133              0.538
 Vibration     3          0.940              1.067              0.479
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.457800D-09         -9.339324        -21.504588
 Total V=0       0.390856D+12         11.592017         26.691606
 Vib (Bot)       0.354618D-20        -20.450240        -47.088417
 Vib (Bot)    1  0.205847D+01          0.313544          0.721962
 Vib (Bot)    2  0.282903D+00         -0.548362         -1.262650
 Vib (Bot)    3  0.260358D+00         -0.584429         -1.345696
 Vib (V=0)       0.302762D+01          0.481101          1.107777
 Vib (V=0)    1  0.261832D+01          0.418023          0.962534
 Vib (V=0)    2  0.107449D+01          0.031201          0.071843
 Vib (V=0)    3  0.106373D+01          0.026830          0.061777
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.122740D+08          7.088985         16.322990
 Rotational      0.105179D+05          4.021931          9.260838
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        1           0.000001265    0.000002090   -0.000001163
      2        6           0.000036395    0.000003938    0.000001547
      3        8          -0.000018026    0.000007717   -0.000000869
      4        7          -0.000010070   -0.000013389    0.000003920
      5        1          -0.000002880   -0.000004040   -0.000001889
      6        1          -0.000006684    0.000003684   -0.000001547
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036395 RMS     0.000010852

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          X1        Y1        Z1        X2        Y2
           X1           0.08478
           Y1           0.00229   0.36621
           Z1           0.00001   0.00002   0.03267
           X2          -0.07621  -0.01835   0.00003   1.07824
           Y2          -0.00814  -0.32280   0.00001  -0.21644   0.93600
           Z2           0.00000  -0.00002  -0.07962  -0.00002   0.00003
           X3          -0.00400   0.02568  -0.00001  -0.64812   0.35818
           Y3           0.04938  -0.02470   0.00000   0.34246  -0.37603
           Z3           0.00000   0.00001   0.02574  -0.00002   0.00003
           X4           0.00056  -0.00485  -0.00001  -0.34980  -0.11784
           Y4          -0.04178  -0.01906  -0.00003  -0.09126  -0.24641
           Z4           0.00002   0.00000   0.01549   0.00030   0.00001
           X5          -0.00601  -0.00332   0.00000   0.01095  -0.04516
           Y5          -0.00215   0.00101   0.00000  -0.00224  -0.01258
           Z5          -0.00002  -0.00001   0.00733  -0.00011  -0.00009
           X6           0.00088  -0.00145  -0.00001  -0.01506   0.02940
           Y6           0.00041  -0.00066   0.00000  -0.01417   0.02182
           Z6           0.00000   0.00001  -0.00160  -0.00018   0.00001
                          Z2        X3        Y3        Z3        X4
           Z2           0.23926
           X3           0.00000   0.76976
           Y3           0.00000  -0.40326   0.34826
           Z3          -0.09208   0.00007  -0.00003   0.03938
           X4          -0.00014  -0.11443   0.00905  -0.00003   0.94759
           Y4          -0.00012   0.02220   0.05203   0.00003  -0.05240
           Z4          -0.05743  -0.00012   0.00007   0.02476  -0.00151
           X5           0.00009   0.00227   0.00779  -0.00002  -0.09815
           Y5           0.00003   0.00295   0.00173  -0.00001  -0.04254
           Z5           0.00079   0.00004  -0.00001  -0.00627   0.00031
           X6           0.00008  -0.00547  -0.00542   0.00001  -0.38575
           Y6           0.00008  -0.00576  -0.00129  -0.00002   0.20857
           Z6          -0.01092   0.00001  -0.00003   0.00847   0.00138
                          Y4        Z4        X5        Y5        Z5
           Y4           0.97235
           Z4          -0.00022   0.01699
           X5          -0.04216   0.00021   0.07794
           Y5          -0.51643   0.00080   0.05058   0.53426
           Z5           0.00109  -0.00495  -0.00017  -0.00086   0.00942
           X6           0.20540   0.00110   0.01299  -0.00660  -0.00005
           Y6          -0.24248  -0.00065   0.03228  -0.00798  -0.00013
           Z6          -0.00075   0.00513  -0.00011   0.00004  -0.00631
                          X6        Y6        Z6
           X6           0.39242
           Y6          -0.22134   0.23059
           Z6          -0.00111   0.00072   0.00522
 ITU=  0
     Eigenvalues ---    0.00116   0.02398   0.03782   0.10269   0.17754
     Eigenvalues ---    0.23198   0.28544   0.41267   0.76150   1.30897
     Eigenvalues ---    1.36595   2.03443
 Angle between quadratic step and forces=  84.17 degrees.
 Linear search not attempted -- first point.
 TrRot=  0.000004  0.000002  0.000199  0.000001  0.000251  0.000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        0.28784   0.00000   0.00000   0.00003   0.00003   0.28787
    Y1        2.78211   0.00000   0.00000   0.00002   0.00002   2.78213
    Z1        0.00009   0.00000   0.00000  -0.00004   0.00008   0.00018
    X2        0.31114   0.00004   0.00000   0.00003   0.00003   0.31118
    Y2        0.72103   0.00000   0.00000   0.00002   0.00002   0.72104
    Z2        0.00000   0.00000   0.00000   0.00015   0.00027   0.00027
    X3        2.22918  -0.00002   0.00000   0.00000   0.00000   2.22918
    Y3       -0.46327   0.00001   0.00000   0.00000   0.00001  -0.46326
    Z3        0.00017   0.00000   0.00000  -0.00042  -0.00079  -0.00062
    X4       -2.02821  -0.00001   0.00000  -0.00001   0.00000  -2.02821
    Y4       -0.28915  -0.00001   0.00000  -0.00001  -0.00002  -0.28916
    Z4       -0.00106   0.00000   0.00000   0.00183   0.00254   0.00148
    X5       -2.22222   0.00000   0.00000  -0.00004  -0.00003  -2.22225
    Y5       -2.16037   0.00000   0.00000  -0.00002  -0.00002  -2.16040
    Z5        0.00219   0.00000   0.00000  -0.00129  -0.00053   0.00166
    X6       -3.56845  -0.00001   0.00000  -0.00003  -0.00003  -3.56848
    Y6        0.78225   0.00000   0.00000  -0.00001  -0.00001   0.78224
    Z6        0.00374   0.00000   0.00000  -0.00267  -0.00157   0.00217
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.002537     0.001800     NO
 RMS     Displacement     0.000741     0.001200     YES
 Predicted change in Energy=-8.203152D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-COMPUTE-0-0\Freq\RHF\6-31G(d)\C1H3N1O1\ROOT\18-Jul-2017\0\\#
 rhf/6-31G* gfprint gfinput scf=(direct,tight,maxcycle=300,xqc) freq=(n
 oraman,readisotopes)\\Formamide_GS_Structure.log\\0,1\H,0.15232,1.4722
 3,0.00005\C,0.16465,0.38155,0.\O,1.17963,-0.24515,0.00009\N,-1.07328,-
 0.15301,-0.00056\H,-1.17595,-1.14322,0.00116\H,-1.88834,0.41395,0.0019
 8\\Version=AM64L-G09RevD.01\State=1-A\HF=-168.9307027\RMSD=2.390e-09\R
 MSF=1.085e-05\ZeroPoint=0.0455062\Thermal=0.0494943\Dipole=-1.5505956,
 0.4456961,0.0031651\DipoleDeriv=0.0219595,0.0200272,0.000059,0.0048492
 ,-0.236324,-0.0000548,0.0000329,-0.0000204,0.0470068,2.2546425,-0.0293
 409,0.0007056,0.0396124,1.1450672,-0.0000279,0.00061,-0.0003571,0.5135
 565,-1.3913724,0.1858898,-0.00018,0.4624717,-0.8125184,0.0001978,0.000
 042,0.0001799,-0.509536,-1.2553096,-0.1815965,-0.001047,-0.5220402,-0.
 4632117,-0.0001019,-0.003195,-0.0000717,-0.8429944,0.1563883,0.0229711
 ,0.000174,0.0210596,0.2078159,0.0001767,0.0009324,0.0005499,0.3924005,
 0.2136918,-0.0179506,0.0002883,-0.0059528,0.159171,-0.00019,0.0015776,
 -0.0002806,0.3995665\Polar=24.9426835,-1.1932021,19.2141926,-0.0006572
 ,0.0002029,9.3679788\HyperPolar=1.0195401,34.0426355,-16.7935491,24.45
 76342,0.1114559,0.0023352,0.0530317,-3.5125633,1.1232812,-0.0029667\PG
 =C01 [X(C1H3N1O1)]\NImag=0\\0.08478290,0.00229070,0.36620864,0.0000063
 4,0.00001701,0.03266753,-0.07620804,-0.01835157,0.00002988,1.07823810,
 -0.00813994,-0.32279884,0.00000751,-0.21644394,0.93600010,-0.00000290,
 -0.00002328,-0.07962467,-0.00002033,0.00002898,0.23926065,-0.00400272,
 0.02567867,-0.00000637,-0.64812182,0.35818057,-0.00000434,0.76976322,0
 .04938001,-0.02470069,-0.00000237,0.34245571,-0.37602514,0.00000233,-0
 .40325607,0.34825757,-0.00000342,0.00000558,0.02573730,-0.00002139,0.0
 0002685,-0.09207660,0.00006806,-0.00002795,0.03937629,0.00055833,-0.00
 484560,-0.00001103,-0.34980385,-0.11783662,-0.00013709,-0.11443450,0.0
 0904764,-0.00003332,0.94758566,-0.04178486,-0.01905742,-0.00002629,-0.
 09125538,-0.24641047,-0.00011885,0.02220227,0.05202796,0.00002844,-0.0
 5240356,0.97234916,0.00001638,-0.00000113,0.01548937,0.00029818,0.0000
 0913,-0.05742751,-0.00011558,0.00006830,0.02476460,-0.00150625,-0.0002
 2165,0.01699009,-0.00600621,-0.00331871,-0.00000471,0.01095230,-0.0451
 6306,0.00008663,0.00226919,0.00778781,-0.00001586,-0.09815201,-0.04216
 314,0.00020935,0.07794392,-0.00215321,0.00100755,0.00000293,-0.0022370
 6,-0.01258498,0.00002948,0.00294968,0.00173110,-0.00001141,-0.04253683
 ,-0.51643184,0.00079526,0.05057885,0.53425892,-0.00001702,-0.00000661,
 0.00732547,-0.00011113,-0.00008560,0.00079077,0.00004462,-0.00001467,-
 0.00627339,0.00030514,0.00109225,-0.00495075,-0.00016874,-0.00085640,0
 .00941976,0.00087575,-0.00145349,-0.00001410,-0.01505670,0.02940299,0.
 00007802,-0.00547338,-0.00541510,0.00000593,-0.38575363,0.20540467,0.0
 0109792,0.01299281,-0.00660143,-0.00005288,0.39241515,0.00040730,-0.00
 065924,0.00000121,-0.01416775,0.02181932,0.00008134,-0.00575512,-0.001
 29079,-0.00002150,0.20857496,-0.24247739,-0.00064991,0.03227826,-0.007
 98076,-0.00012898,-0.22133764,0.23058886,0.00000061,0.00000842,-0.0015
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 180,0.00138255,-0.00075390,0.00513419,-0.00010667,0.00004015,-0.006311
 87,-0.00111490,0.00071784,0.00522354\\-0.00000126,-0.00000209,0.000001
 16,-0.00003640,-0.00000394,-0.00000155,0.00001803,-0.00000772,0.000000
 87,0.00001007,0.00001339,-0.00000392,0.00000288,0.00000404,0.00000189,
 0.00000668,-0.00000368,0.00000155\\\@


 I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID,
 BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.
 Job cpu time:       0 days  0 hours  0 minutes 13.2 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Tue Jul 18 14:17:09 2017.