Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16
 Initial command:
 /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385452/Gau-75391.inp" -scrdir="/scratch/webmo-1704971/385452/"
 Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID=     75393.
  
 Copyright (c) 1988-2019, Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 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
 trademark of Gaussian, Inc.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 16, Revision C.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevC.01  3-Jul-2019
                 7-Jun-2026 
 ******************************************
 %NProcShared=16
 Will use up to   16 processors via shared memory.
 %Mem=88GB
 -------------------------------
 #N B3LYP/6-311+G(2d,p) OPT FREQ
 -------------------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----------------------------------
 CHO(+1) isomer of formylium cation
 ----------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 O
 C                    1    B1
 H                    1    B2       2    A1
       Variables:
  B1                    1.17                     
  B2                    1.05                     
  A1                  180.                       
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.17           estimate D2E/DX2                !
 ! R2    R(1,3)                  1.05           estimate D2E/DX2                !
 ! A1    L(2,1,3,-1,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(2,1,3,-2,-2)        180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.000000
      2          6           0        0.000000    0.000000    1.170000
      3          1           0        0.000000    0.000000   -1.050000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  C    1.170000   0.000000
     3  H    1.050000   2.220000   0.000000
 Stoichiometry    CHO(1+)
 Framework group  C*V[C*(COH)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.398000
      2          6           0        0.000000    0.000000   -0.772000
      3          1           0        0.000000    0.000000    1.448000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          43.0945637          43.0945637
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     4 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    30 symmetry adapted basis functions of A1  symmetry.
 There are     4 symmetry adapted basis functions of A2  symmetry.
 There are    13 symmetry adapted basis functions of B1  symmetry.
 There are    13 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,    92 primitive gaussians,    64 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.1718693412 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  9.19D-04  NBF=    30     4    13    13
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    30     4    13    13
 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 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.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
                 (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
                 (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
                 (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG) (SG) (SG)
 The electronic state of the initial guess is 1-SG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=15907325.
 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(RB3LYP) =  -113.518752284     A.U. after   10 cycles
            NFock= 10  Conv=0.14D-08     -V/T= 2.0041

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

            Population analysis using the SCF Density.

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

 Orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
                 (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
                 (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
                 (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG) (SG) (SG)
 The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -19.61469 -10.67877  -1.53232  -1.10964  -0.83388
 Alpha  occ. eigenvalues --   -0.83388  -0.70000
 Alpha virt. eigenvalues --   -0.37346  -0.37346  -0.30662  -0.16186  -0.11905
 Alpha virt. eigenvalues --   -0.11905  -0.08773  -0.01531  -0.01531   0.00015
 Alpha virt. eigenvalues --    0.04973   0.11249   0.17715   0.27400   0.27400
 Alpha virt. eigenvalues --    0.34609   0.34609   0.36178   0.49282   0.49282
 Alpha virt. eigenvalues --    0.67160   0.68522   0.68522   0.86713   1.02469
 Alpha virt. eigenvalues --    1.07278   1.14650   1.14650   1.18361   1.18361
 Alpha virt. eigenvalues --    1.53124   1.69508   1.69508   2.17855   2.36692
 Alpha virt. eigenvalues --    2.36692   2.80805   2.84987   2.84987   3.09914
 Alpha virt. eigenvalues --    3.09914   3.15134   3.70663   4.55781   4.55781
 Alpha virt. eigenvalues --    5.55320   6.26853   6.26853   6.61959   6.61959
 Alpha virt. eigenvalues --    7.29738  23.59059  49.41644
          Condensed to atoms (all electrons):
               1          2          3
     1  O    7.463452   0.073834   0.324141
     2  C    0.073834   5.587073  -0.032449
     3  H    0.324141  -0.032449   0.218422
 Mulliken charges:
               1
     1  O    0.138573
     2  C    0.371541
     3  H    0.489885
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.628459
     2  C    0.371541
 Electronic spatial extent (au):  <R**2>=             41.1105
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              2.7253  Tot=              2.7253
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.3027   YY=             -9.3027   ZZ=             -3.3562
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.9822   YY=             -1.9822   ZZ=              3.9643
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             15.2590  XYY=              0.0000
  XXY=              0.0000  XXZ=              1.1759  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              1.1759  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -7.2301 YYYY=             -7.2301 ZZZZ=            -21.1486 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.4100 XXZZ=             -6.6738 YYZZ=             -6.6738
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.717186934123D+01 E-N=-3.157299104912D+02  KE= 1.130534615608D+02
 Symmetry A1   KE= 1.041373210192D+02
 Symmetry A2   KE=-6.960650990914D-51
 Symmetry B1   KE= 4.458070270790D+00
 Symmetry B2   KE= 4.458070270790D+00
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000000000   -0.000000000   -0.004996606
      2        6          -0.000000000   -0.000000000   -0.029079170
      3        1          -0.000000000   -0.000000000    0.034075776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034075776 RMS     0.015024878

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.034075776 RMS     0.022398419
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.21467
           R2           0.00000   0.39877
           A1           0.00000   0.00000   0.00367
           A2           0.00000   0.00000   0.00000   0.00367
 ITU=  0
     Eigenvalues ---    0.00367   0.00367   0.39877   1.21467
 RFO step:  Lambda=-3.58007513D-03 EMin= 3.66978013D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.04034056 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ClnCor:  largest displacement from symmetrization is 1.96D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.21098  -0.02908   0.00000  -0.02387  -0.02387   2.18711
    R2        1.98421  -0.03408   0.00000  -0.08469  -0.08469   1.89952
    A1        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.034076     0.000450     NO 
 RMS     Force            0.022398     0.000300     NO 
 Maximum Displacement     0.064418     0.001800     NO 
 RMS     Displacement     0.040341     0.001200     NO 
 Predicted change in Energy=-1.803896D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000   -0.010729
      2          6           0        0.000000    0.000000    1.146640
      3          1           0        0.000000    0.000000   -1.015911
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  C    1.157369   0.000000
     3  H    1.005183   2.162551   0.000000
 Stoichiometry    CHO(1+)
 Framework group  C*V[C*(COH)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.395935
      2          6           0        0.000000    0.000000   -0.761433
      3          1           0        0.000000    0.000000    1.401118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          44.4231579          44.4231579
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     4 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    30 symmetry adapted basis functions of A1  symmetry.
 There are     4 symmetry adapted basis functions of A2  symmetry.
 There are    13 symmetry adapted basis functions of B1  symmetry.
 There are    13 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,    92 primitive gaussians,    64 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.6265638944 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  8.73D-04  NBF=    30     4    13    13
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    30     4    13    13
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/385452/Gau-75393.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
                 (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
                 (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
                 (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
                 (DLTA) (PI) (PI) (SG) (SG) (SG)
 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 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 symmetry-blocked form, NReq=15907325.
 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(RB3LYP) =  -113.520929575     A.U. after    8 cycles
            NFock=  8  Conv=0.36D-08     -V/T= 2.0032
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000000000   -0.000000000   -0.000227725
      2        6          -0.000000000   -0.000000000   -0.005651426
      3        1          -0.000000000   -0.000000000    0.005879151
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005879151 RMS     0.002719373

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005879151 RMS     0.004077470
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.18D-03 DEPred=-1.80D-03 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 8.80D-02 DXNew= 5.0454D-01 2.6398D-01
 Trust test= 1.21D+00 RLast= 8.80D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.16425
           R2          -0.05151   0.34745
           A1           0.00000   0.00000   0.00367
           A2           0.00000   0.00000   0.00000   0.00367
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00367   0.00367   0.34421   1.16749
 RFO step:  Lambda=-1.19785585D-06 EMin= 3.66978013D-03
 Quartic linear search produced a step of  0.18255.
 Iteration  1 RMS(Cart)=  0.00731993 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.18711  -0.00565  -0.00436  -0.00090  -0.00525   2.18186
    R2        1.89952  -0.00588  -0.01546   0.00075  -0.01472   1.88480
    A1        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000  -0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.005879     0.000450     NO 
 RMS     Force            0.004077     0.000300     NO 
 Maximum Displacement     0.011562     0.001800     NO 
 RMS     Displacement     0.007320     0.001200     NO 
 Predicted change in Energy=-6.650193D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000   -0.012398
      2          6           0        0.000000    0.000000    1.142191
      3          1           0        0.000000    0.000000   -1.009793
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  C    1.154588   0.000000
     3  H    0.997395   2.151984   0.000000
 Stoichiometry    CHO(1+)
 Framework group  C*V[C*(COH)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.395342
      2          6           0        0.000000    0.000000   -0.759246
      3          1           0        0.000000    0.000000    1.392738
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          44.6990662          44.6990662
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     4 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    30 symmetry adapted basis functions of A1  symmetry.
 There are     4 symmetry adapted basis functions of A2  symmetry.
 There are    13 symmetry adapted basis functions of B1  symmetry.
 There are    13 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,    92 primitive gaussians,    64 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.7195077021 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  8.64D-04  NBF=    30     4    13    13
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    30     4    13    13
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/385452/Gau-75393.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
                 (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
                 (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
                 (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
                 (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=15907325.
 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(RB3LYP) =  -113.520988367     A.U. after    8 cycles
            NFock=  8  Conv=0.68D-09     -V/T= 2.0030
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000000000   -0.000000000    0.000271927
      2        6          -0.000000000   -0.000000000   -0.000223438
      3        1          -0.000000000   -0.000000000   -0.000048489
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000271927 RMS     0.000118425

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000223438 RMS     0.000114319
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -5.88D-05 DEPred=-6.65D-05 R= 8.84D-01
 TightC=F SS=  1.41D+00  RLast= 1.56D-02 DXNew= 5.0454D-01 4.6878D-02
 Trust test= 8.84D-01 RLast= 1.56D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.13185
           R2          -0.03527   0.41539
           A1           0.00000   0.00000   0.00367
           A2           0.00000   0.00000   0.00000   0.00367
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00367   0.00367   0.41366   1.13358
 RFO step:  Lambda=-4.65648859D-08 EMin= 3.66978013D-03
 Quartic linear search produced a step of  0.00389.
 Iteration  1 RMS(Cart)=  0.00006863 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.22D-16 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.18186  -0.00022  -0.00002  -0.00017  -0.00019   2.18166
    R2        1.88480   0.00005  -0.00006   0.00016   0.00010   1.88491
    A1        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000223     0.000450     YES
 RMS     Force            0.000114     0.000300     YES
 Maximum Displacement     0.000099     0.001800     YES
 RMS     Displacement     0.000069     0.001200     YES
 Predicted change in Energy=-2.413511D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1546         -DE/DX =   -0.0002              !
 ! R2    R(1,3)                  0.9974         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000   -0.012398
      2          6           0        0.000000    0.000000    1.142191
      3          1           0        0.000000    0.000000   -1.009793
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  C    1.154588   0.000000
     3  H    0.997395   2.151984   0.000000
 Stoichiometry    CHO(1+)
 Framework group  C*V[C*(COH)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.395342
      2          6           0        0.000000    0.000000   -0.759246
      3          1           0        0.000000    0.000000    1.392738
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          44.6990662          44.6990662

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

            Population analysis using the SCF Density.

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

 Orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
                 (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
                 (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
                 (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
                 (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG)
 The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -19.62089 -10.67907  -1.55075  -1.13582  -0.84692
 Alpha  occ. eigenvalues --   -0.84692  -0.70084
 Alpha virt. eigenvalues --   -0.37308  -0.37308  -0.28346  -0.16166  -0.12062
 Alpha virt. eigenvalues --   -0.12062  -0.08746  -0.01524  -0.01524   0.00434
 Alpha virt. eigenvalues --    0.04694   0.12104   0.18525   0.27168   0.27168
 Alpha virt. eigenvalues --    0.34196   0.34196   0.37558   0.49381   0.49381
 Alpha virt. eigenvalues --    0.67505   0.68234   0.68234   0.86829   1.02853
 Alpha virt. eigenvalues --    1.05502   1.14140   1.14140   1.20369   1.20369
 Alpha virt. eigenvalues --    1.52221   1.72330   1.72330   2.22564   2.36340
 Alpha virt. eigenvalues --    2.36340   2.84650   2.84650   2.86338   3.13233
 Alpha virt. eigenvalues --    3.13233   3.18606   3.81169   4.55321   4.55321
 Alpha virt. eigenvalues --    5.60447   6.26034   6.26034   6.62666   6.62666
 Alpha virt. eigenvalues --    7.25982  23.62195  49.44244
          Condensed to atoms (all electrons):
               1          2          3
     1  O    7.367530   0.097280   0.347781
     2  C    0.097280   5.592873  -0.039040
     3  H    0.347781  -0.039040   0.227556
 Mulliken charges:
               1
     1  O    0.187409
     2  C    0.348887
     3  H    0.463704
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.651113
     2  C    0.348887
 Electronic spatial extent (au):  <R**2>=             40.3687
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              2.6026  Tot=              2.6026
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.2142   YY=             -9.2142   ZZ=             -3.9333
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.7603   YY=             -1.7603   ZZ=              3.5206
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             14.1304  XYY=              0.0000
  XXY=              0.0000  XXZ=              1.1955  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              1.1955  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -7.1058 YYYY=             -7.1058 ZZZZ=            -22.4846 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.3686 XXZZ=             -6.4876 YYZZ=             -6.4876
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.771950770206D+01 E-N=-3.167855924018D+02  KE= 1.131830003110D+02
 Symmetry A1   KE= 1.042251040339D+02
 Symmetry A2   KE=-6.856135350016D-52
 Symmetry B1   KE= 4.478948138525D+00
 Symmetry B2   KE= 4.478948138525D+00
 B after Tr=     0.000000    0.000000    0.028451
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Final structure in terms of initial Z-matrix:
 O
 C,1,B1
 H,1,B2,2,A1
      Variables:
 B1=1.1545883
 B2=0.99739529
 A1=180.
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1O1(1+)\ESSELMAN\07-
 Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHO(+1) isomer of formyli
 um cation\\1,1\O,0.,0.,-0.0123976711\C,0.,0.,1.1421906282\H,0.,0.,-1.0
 097929571\\Version=ES64L-G16RevC.01\State=1-SG\HF=-113.5209884\RMSD=6.
 824e-10\RMSF=1.184e-04\Dipole=0.,0.,-1.0239394\Quadrupole=-1.3087502,-
 1.3087502,2.6175005,0.,0.,0.\PG=C*V [C*(C1O1H1)]\\@
 The archive entry for this job was punched.


 THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES 
 BUT IN HAVING NEW EYES.
                                                    -- MARCEL PROUST
 Job cpu time:       0 days  0 hours  0 minutes 59.2 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  4.8 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Sun Jun  7 09:36:37 2026.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F
 req
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=1/2;
 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=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "/scratch/webmo-1704971/385452/Gau-75393.chk"
 ----------------------------------
 CHO(+1) isomer of formylium cation
 ----------------------------------
 Charge =  1 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 O,0,0.,0.,-0.0123976711
 C,0,0.,0.,1.1421906282
 H,0,0.,0.,-1.0097929571
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1546         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  0.9974         calculate D2E/DX2 analytically  !
 ! A1    L(2,1,3,-1,-1)        180.0            calculate D2E/DX2 analytically  !
 ! A2    L(2,1,3,-2,-2)        180.0            calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 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          8           0        0.000000    0.000000   -0.012398
      2          6           0        0.000000    0.000000    1.142191
      3          1           0        0.000000    0.000000   -1.009793
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  C    1.154588   0.000000
     3  H    0.997395   2.151984   0.000000
 Stoichiometry    CHO(1+)
 Framework group  C*V[C*(COH)]
 Deg. of freedom     2
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.395342
      2          6           0        0.000000    0.000000   -0.759246
      3          1           0        0.000000    0.000000    1.392738
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000          44.6990662          44.6990662
 Standard basis: 6-311+G(2d,p) (5D, 7F)
 There are    34 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     4 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    30 symmetry adapted basis functions of A1  symmetry.
 There are     4 symmetry adapted basis functions of A2  symmetry.
 There are    13 symmetry adapted basis functions of B1  symmetry.
 There are    13 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,    92 primitive gaussians,    64 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        27.7195077021 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    3 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    60 RedAO= T EigKep=  8.64D-04  NBF=    30     4    13    13
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    30     4    13    13
 Initial guess from the checkpoint file:  "/scratch/webmo-1704971/385452/Gau-75393.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
                 (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
                 (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
                 (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
                 (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG)
 Keep R1 ints in memory in symmetry-blocked form, NReq=15907325.
 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(RB3LYP) =  -113.520988367     A.U. after    1 cycles
            NFock=  1  Conv=0.18D-09     -V/T= 2.0030
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    60
 NBasis=    60 NAE=     7 NBE=     7 NFC=     0 NFV=     0
 NROrb=     60 NOA=     7 NOB=     7 NVA=    53 NVB=    53

 **** Warning!!: The largest alpha MO coefficient is  0.11819235D+02

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     4 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=111
          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 symmetry-blocked form, NReq=15854175.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
      9 vectors produced by pass  0 Test12= 3.09D-15 8.33D-09 XBig12= 1.08D+01 2.16D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 3.09D-15 8.33D-09 XBig12= 3.92D+00 8.32D-01.
      9 vectors produced by pass  2 Test12= 3.09D-15 8.33D-09 XBig12= 3.57D-02 8.94D-02.
      9 vectors produced by pass  3 Test12= 3.09D-15 8.33D-09 XBig12= 5.00D-05 2.42D-03.
      9 vectors produced by pass  4 Test12= 3.09D-15 8.33D-09 XBig12= 4.83D-08 6.08D-05.
      7 vectors produced by pass  5 Test12= 3.09D-15 8.33D-09 XBig12= 3.40D-11 1.80D-06.
      1 vectors produced by pass  6 Test12= 3.09D-15 8.33D-09 XBig12= 8.17D-14 1.31D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 3.33D-16
 Solved reduced A of dimension    53 with     9 vectors.
 Isotropic polarizability for W=    0.000000       10.79 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  (SG) (SG) (SG) (SG) (PI) (PI) (SG)
       Virtual   (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
                 (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
                 (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
                 (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
                 (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
                 (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG)
 The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -19.62089 -10.67907  -1.55075  -1.13582  -0.84692
 Alpha  occ. eigenvalues --   -0.84692  -0.70084
 Alpha virt. eigenvalues --   -0.37308  -0.37308  -0.28346  -0.16166  -0.12062
 Alpha virt. eigenvalues --   -0.12062  -0.08746  -0.01524  -0.01524   0.00434
 Alpha virt. eigenvalues --    0.04694   0.12104   0.18525   0.27168   0.27168
 Alpha virt. eigenvalues --    0.34196   0.34196   0.37558   0.49381   0.49381
 Alpha virt. eigenvalues --    0.67505   0.68234   0.68234   0.86829   1.02853
 Alpha virt. eigenvalues --    1.05502   1.14140   1.14140   1.20369   1.20369
 Alpha virt. eigenvalues --    1.52221   1.72330   1.72330   2.22564   2.36340
 Alpha virt. eigenvalues --    2.36340   2.84650   2.84650   2.86338   3.13233
 Alpha virt. eigenvalues --    3.13233   3.18606   3.81169   4.55321   4.55321
 Alpha virt. eigenvalues --    5.60447   6.26034   6.26034   6.62666   6.62666
 Alpha virt. eigenvalues --    7.25982  23.62195  49.44244
          Condensed to atoms (all electrons):
               1          2          3
     1  O    7.367530   0.097280   0.347781
     2  C    0.097280   5.592873  -0.039040
     3  H    0.347781  -0.039040   0.227556
 Mulliken charges:
               1
     1  O    0.187409
     2  C    0.348887
     3  H    0.463704
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.651113
     2  C    0.348887
 APT charges:
               1
     1  O   -0.470728
     2  C    0.789830
     3  H    0.680898
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  O    0.210170
     2  C    0.789830
 Electronic spatial extent (au):  <R**2>=             40.3687
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              2.6026  Tot=              2.6026
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.2142   YY=             -9.2142   ZZ=             -3.9333
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.7603   YY=             -1.7603   ZZ=              3.5206
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             14.1304  XYY=              0.0000
  XXY=              0.0000  XXZ=              1.1955  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              1.1955  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -7.1058 YYYY=             -7.1058 ZZZZ=            -22.4846 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.3686 XXZZ=             -6.4876 YYZZ=             -6.4876
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.771950770206D+01 E-N=-3.167855922025D+02  KE= 1.131830002139D+02
 Symmetry A1   KE= 1.042251039994D+02
 Symmetry A2   KE=-5.347090746030D-51
 Symmetry B1   KE= 4.478948107252D+00
 Symmetry B2   KE= 4.478948107252D+00
  Exact polarizability:       8.893       0.000       8.893       0.000       0.000      14.575
 Approx polarizability:      12.568      -0.000      12.568      -0.000      -0.000      23.006
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies --- -112.3286 -112.3286   -0.0015   -0.0012   -0.0012   16.7582
 Low frequencies ---   16.7582 1960.6487 3414.4356
 ******    2 imaginary frequencies (negative Signs) ****** 
 Diagonal vibrational polarizability:
      551.4331148     551.4331148       3.2982921
 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
                     PI                     PI                     SG
 Frequencies --   -112.2865              -112.2865              1960.6487
 Red. masses --      1.2674                 1.2674                 8.0477
 Frc consts  --      0.0094                 0.0094                18.2274
 IR Inten    --    258.3536               258.3536               146.2190
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.12  -0.00    -0.12  -0.00   0.00    -0.00  -0.00  -0.43
     2   6    -0.00   0.07  -0.00     0.07  -0.00  -0.00     0.00  -0.00   0.63
     3   1    -0.00   0.99  -0.00     0.99  -0.00  -0.00     0.00  -0.00  -0.65
                      4
                     SG
 Frequencies --   3414.4356
 Red. masses --      1.0984
 Frc consts  --      7.5450
 IR Inten    --    985.4264
  Atom  AN      X      Y      Z
     1   8    -0.00  -0.00  -0.08
     2   6     0.00  -0.00   0.02
     3   1     0.00  -0.00   1.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  8 and mass  15.99491
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Molecular mass:    29.00274 amu.
 Principal axes and moments of inertia in atomic units:
                                 1                 2                 3
     Eigenvalues --            0.000000         40.375367         40.375367
           X                   0.000000         -0.000000          1.000000
           Y                   0.000000          1.000000          0.000000
           Z                   1.000000          0.000000          0.000000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  1.
 Rotational temperature (Kelvin)      2.14522
 Rotational constant (GHZ):          44.699066
    2 imaginary frequencies ignored.
 Zero-point vibrational energy      32150.1 (Joules/Mol)
                                    7.68407 (Kcal/Mol)
 Vibrational temperatures:   2820.94  4912.61
          (Kelvin)
 
 Zero-point correction=                           0.012245 (Hartree/Particle)
 Thermal correction to Energy=                    0.014607
 Thermal correction to Enthalpy=                  0.015551
 Thermal correction to Gibbs Free Energy=        -0.007171
 Sum of electronic and zero-point Energies=           -113.508743
 Sum of electronic and thermal Energies=              -113.506382
 Sum of electronic and thermal Enthalpies=            -113.505438
 Sum of electronic and thermal Free Energies=         -113.528160
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    9.166              4.982             47.823
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             36.028
 Rotational               0.592              1.987             11.793
 Vibrational              7.685              0.014              0.002
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.198906D+04          3.298648          7.595418
 Total V=0       0.853316D+09          8.931110         20.564640
 Vib (Bot)       0.233116D-05         -5.632428        -12.969145
 Vib (V=0)       0.100008D+01          0.000034          0.000078
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.613921D+07          6.788112         15.630206
 Rotational      0.138984D+03          2.142964          4.934356
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000000000   -0.000000000    0.000271932
      2        6          -0.000000000   -0.000000000   -0.000223448
      3        1          -0.000000000   -0.000000000   -0.000048484
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000271932 RMS     0.000118428
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000223448 RMS     0.000114324
 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:
                          R1        R2        A1        A2
           R1           1.03581
           R2           0.00263   0.41329
           A1           0.00000   0.00000  -0.00127
           A2           0.00000  -0.00000   0.00000  -0.00127
 ITU=  0
     Eigenvalues ---   -0.00127  -0.00127   0.41328   1.03582
 Eigenvalue     1 is  -1.27D-03 should be greater than     0.000000 Eigenvector:
                          A2        R1        R2        A1
   1                   -1.00000   0.00000  -0.00000   0.00000
 Eigenvalue     2 is  -1.27D-03 should be greater than     0.000000 Eigenvector:
                          A1        A2        R1        R2
   1                    1.00000   0.00000   0.00000   0.00000
 Angle between quadratic step and forces=  16.54 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00007650 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.47D-18 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.18186  -0.00022   0.00000  -0.00022  -0.00022   2.18164
    R2        1.88480   0.00005   0.00000   0.00012   0.00012   1.88492
    A1        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159  -0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000223     0.000450     YES
 RMS     Force            0.000114     0.000300     YES
 Maximum Displacement     0.000112     0.001800     YES
 RMS     Displacement     0.000077     0.001200     YES
 Predicted change in Energy=-2.701223D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1546         -DE/DX =   -0.0002              !
 ! R2    R(1,3)                  0.9974         -DE/DX =    0.0                 !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.102394D+01      0.260259D+01      0.868132D+01
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z         -0.102394D+01     -0.260259D+01     -0.868132D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.107871D+02      0.159849D+01      0.177855D+01
   aniso      0.568254D+01      0.842066D+00      0.936925D+00
   xx         0.889293D+01      0.131780D+01      0.146625D+01
   yx         0.000000D+00      0.000000D+00      0.000000D+00
   yy         0.889293D+01      0.131780D+01      0.146625D+01
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.145755D+02      0.215986D+01      0.240317D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     8          0.00000000          0.00000000          0.02342820
     6          0.00000000          0.00000000         -2.15842747
     1          0.00000000          0.00000000          1.90823213

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.102394D+01      0.260259D+01      0.868132D+01
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.102394D+01      0.260259D+01      0.868132D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.107871D+02      0.159849D+01      0.177855D+01
   aniso      0.568254D+01      0.842066D+00      0.936925D+00
   xx         0.889293D+01      0.131780D+01      0.146625D+01
   yx         0.000000D+00      0.000000D+00      0.000000D+00
   yy         0.889293D+01      0.131780D+01      0.146625D+01
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.145755D+02      0.215986D+01      0.240317D+01

 ----------------------------------------------------------------------
 Unable to Open any file for archive entry.
 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1O1(1+)\ESSELMAN\07-
 Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3
 11+G(2d,p) Freq\\CHO(+1) isomer of formylium cation\\1,1\O,0.,0.,-0.01
 23976711\C,0.,0.,1.1421906282\H,0.,0.,-1.0097929571\\Version=ES64L-G16
 RevC.01\State=1-SG\HF=-113.5209884\RMSD=1.807e-10\RMSF=1.184e-04\ZeroP
 oint=0.0122453\Thermal=0.0146065\ETot=-113.5063819\HTot=-113.5054377\G
 Tot=-113.5281598\Dipole=0.,0.,-1.0239394\DipoleDeriv=0.0701488,0.,0.,0
 .,0.0701488,0.,0.,0.,-1.5524818,0.3628892,0.,0.,0.,0.3628892,0.,0.,0.,
 1.6437125,0.5669621,0.,0.,0.,0.5669621,0.,0.,0.,0.9087693\Polar=8.8929
 315,0.,8.8929315,0.,0.,14.5754738\Quadrupole=-1.3087502,-1.3087502,2.6
 175004,0.,0.,0.\PG=C*V [C*(C1O1H1)]\NImag=2\\-0.00116584,0.,-0.0011658
 4,0.,0.,1.44384613,0.00047239,0.,0.,-0.00016238,0.,0.00047239,0.,0.,-0
 .00016238,0.,0.,-1.03318141,0.,0.,1.03580873,0.00069344,0.,0.,-0.00031
 001,0.,0.,-0.00038343,0.,0.00069344,0.,0.,-0.00031001,0.,0.,-0.0003834
 3,0.,0.,-0.41066472,0.,0.,-0.00262731,0.,0.,0.41329203\\0.,0.,-0.00027
 193,0.,0.,0.00022345,0.,0.,0.00004848\\\@
 The archive entry for this job was punched.


 WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE,
 AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE.
                   BOOK OF COMMON PRAYER                      
 Job cpu time:       0 days  0 hours  0 minutes 38.9 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  2.9 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Sun Jun  7 09:36:40 2026.