Startfile from command line: tc.in


       ***********************************************************
       *                    TeraChem v1.9-2022.03-dev            *
       *  Git Version: 4daa16dd21e78d64be5415f7663c3d7c2785203c  *
       *                   Development Version                   *
       *           Chemistry at the Speed of Graphics!           *
       ***********************************************************
       * This program may only be used in connection with        *
       * a valid license from PetaChem, LLC. Use of this program *
       * or results thereof indicates acceptance of all terms    *
       * and conditions stated in the license and that a valid   *
       * license agreement between the user and PetaChem, LLC    *
       * exists. PetaChem, LLC does not warrant the correctness  *
       * of results or their suitability for any purpose.        *
       * Please email bugs, suggestions, and comments to         *
       *                  help@petachem.com                      *
       *                                                         *
       ***********************************************************


       ***********************************************************
       *  Compiled by coltonbh     Sat Mar 26 12:11:31 PDT 2022  *
       *  Supported architectures: sm_37 sm_52 sm_60 sm_61 sm_70 sm_75 sm_80 sm_86 sm_87*
       *  Build cuda_11.4.r11.4/compiler.30188945_0              *
       ***********************************************************


 Job started   Thu Mar 23 01:38:12 2023
 On 45cb517706d1 (available memory: 34741 MB)

######################################### RUNTIME INFO ##########################################
terachem tc.in 

NVRM version: NVIDIA UNIX x86_64 Kernel Module  525.85.05  Sat Jan 14 00:49:50 UTC 2023
GCC version:  

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#################################################################################################

Cannot find license.dat file in the TeraChem installation directory /terachem


TRYING THE NETWORK LICENSE...
Connecting to license server '54.208.252.40' port '8877'...
Jobname: water
Scratch directory: ./scr.water
Random number seed: 208474223

XYZ coordinates water.xyz
Molden File Output: ./scr.water/water.molden
Using basis set: 6-31g
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is            0
WF convergence threshold: 3.00e-05
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
Density matrix purification turned off
DFT Functional requested: b3lyp
Method: B3LYP 
  Hartree-Fock exact exchange:          0.20 
  Slater exchange functional:           0.80 
  Becke 1988 exchange functional:       0.72 
  Lee-Yang-Parr correlation functional: 0.81 
  VWN(I) correlation functional:        0.19 
Wavefunction: RESTRICTED
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap

********************************************
********** FREQUENCY ANALYSIS **************
********************************************
Starting TensorBox...
TeraChem will select linear algebra engine
Using cuSolver for matrix diagonalization

using 1 out of 1 CUDA devices
   Device 0: NVIDIA GeForce RTX 3050 Ti Laptop GPU,  3904MB, CC 8.6 -- CPU THREAD 0
-------------------------------------------------------------------
 CPU Memory Available: 8004.00 MegaWords 
 GPU Memory Available: 232.06 MegaWords 
 Maximum recommended basis set size: 5100 basis functions
 (limited by GPU memory)
-------------------------------------------------------------------
Initialize GPUBox with 128 MW of memory
Connected!
Checking your license...

**************************************************************
  Greetings, Martinez Group! You have 1000 licenses in total
  IN USE: 26
  AVAILABLE: 974
**************************************************************


****** QM coordinates ******
O         0.0119228928         0.0093402642        -0.0064820105  
H         0.2650769983         0.9093318768         0.2741564484  
H         0.6072002355        -0.2640720907        -0.7301744291  

Basis set:       6-31g
Total atoms:     3
Total charge:    0
Total electrons: 10 (5-alpha, 5-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  13
Total AO shells: 9 (7 S-shells; 2 P-shells; 0 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 9.008364575823 a.u.

*********************************************************************
*** Frequency Analysis by Finite Difference of Analytic Gradients ***
*********************************************************************
Search for computed Hessian in ./scr.water/Hessian.bin ...  ...Hessian not found. 
Search for restart file in ./scr.water/Hessian.restart ...   ...No restart file found. 
Compute Hessian from scratch.
Computing the Hessian via finite differences with a 3 point formula
Using displacements of 0.0050 bohr
Numerical Hessian requires 18 displacements

*** Reference Geometry ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 1.00e+00
                >>> SWITCHING TO GRID 1 <<<
   1     0.7768786221     -75.9505552353     9.9999746400    -7.2429534108     -75.9505552353     0.02  
                >>> SWITCHING TO GRID 0 <<<
   2     0.5196206001      -0.2399707077    10.0000926948    -7.9090236174     -76.1905259431     0.02  
   3     0.1633836908      -0.1796179572     9.9999826706    -7.4641181845     -76.3701439003     0.02  
   4     0.0046062334      -0.0160051644    10.0000057498    -7.5539328067     -76.3861490647     0.02  
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   5     0.0009671481      +0.0000394250     9.9999780526    -7.5559305145     -76.3861096397     0.02  
   6     0.0000422137      -0.0000006739     9.9999780483    -7.5564831713     -76.3861103136     0.02  
   7     0.0000017390      +0.0000004048     9.9999780571    -7.5564572152     -76.3861099088     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861099088 a.u.
WARNING: Final energy is higher than the lowest energy by   3.9156e-05.
HOMO-LUMO GAP: 9.316 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.779399, 1.314100, -0.929203} (|D| = 2.399279) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000269528    -0.0000388595     0.0000306421
    0.0000115012     0.0000239264     0.0000042012
    0.0000154480     0.0000149307    -0.0000348414
---------------------------------------------------
Net gradient: -3.579281e-09 -2.489212e-09  1.882070e-09
Net torque:    3.287688e-05  2.215678e-05  1.666285e-05

Writing out molden info
Completed initial gradient at reference geometry

Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000269528    -0.0000388595     0.0000306421
    0.0000115012     0.0000239264     0.0000042012
    0.0000154480     0.0000149307    -0.0000348414
---------------------------------------------------
Net gradient: -3.579281e-09 -2.489212e-09  1.882070e-09
Net torque:    3.287688e-05  2.215678e-05  1.666285e-05

Total Dipole Moment: {0.700064, 0.517003, -0.365574} (|D| = 0.943942) a.u.

Maximum gradient component at reference geometry: 3.89e-05
Deal with potential Hessian restart
Will write Hessian.restart file
Positioned restart file at start of displacements

*** Displacement 1 ***
          Molecular Geometry (bohr)
 O      0.027531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0021875842     -76.3871744346    10.0008677260    -7.5573754559     -76.3871744346     0.02  
   2     0.0004733698      +0.0010669878     9.9999774354    -7.5575117685     -76.3861074468     0.02  
   3     0.0005179332      +0.0000001551     9.9999774018    -7.5569869908     -76.3861072917     0.02  
   4     0.0000468598      -0.0000000348     9.9999774431    -7.5573388561     -76.3861073265     0.02  
   5     0.0000027880      -0.0000001628     9.9999773939    -7.5573102752     -76.3861074893     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861074893 a.u.
HOMO-LUMO GAP: 9.325 eV
CENTER OF MASS: {0.061749, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.772880, 1.316267, -0.932327} (|D| = 2.396851) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0011319002     0.0001695888    -0.0009528999
   -0.0002427338    -0.0003952508     0.0000040455
   -0.0008891667     0.0002256620     0.0009488537
---------------------------------------------------
Net gradient: -2.903845e-10 -4.577735e-11 -6.433835e-10
Net torque:    3.485611e-05  2.273109e-05  1.902961e-05

Total Dipole Moment: {0.697499, 0.517855, -0.366803} (|D| = 0.942987) a.u.


*** Displacement 2 ***
          Molecular Geometry (bohr)
 O      0.017531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3166 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0043659082     -76.3839554405     9.9981675353    -7.5554596728     -76.3839554405     0.02  
   2     0.0009475632      -0.0021513659     9.9999787299    -7.5551979162     -76.3861068065     0.02  
   3     0.0010368849      +0.0000001831     9.9999786926    -7.5562445978     -76.3861066234     0.02  
   4     0.0000946324      -0.0000005980     9.9999787320    -7.5555403413     -76.3861072214     0.02  
   5     0.0000057127      -0.0000001950     9.9999787015    -7.5555979360     -76.3861074165     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861074165 a.u.
HOMO-LUMO GAP: 9.306 eV
CENTER OF MASS: {0.057049, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.785857, 1.311942, -0.926065} (|D| = 2.401681) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0011875851    -0.0002548827     0.0009992216
    0.0002704883     0.0004462076     0.0000062648
    0.0009170970    -0.0001913231    -0.0010054868
---------------------------------------------------
Net gradient:  2.834255e-10  1.760378e-09 -3.773109e-10
Net torque:    3.187715e-05  2.232637e-05  1.332597e-05

Total Dipole Moment: {0.702605, 0.516154, -0.364339} (|D| = 0.944887) a.u.


*** Displacement 3 ***
          Molecular Geometry (bohr)
 O      0.022531      0.022651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0038905957     -76.3879630303    10.0015289345    -7.5571980217     -76.3879630303     0.02  
   2     0.0008356587      +0.0018589048     9.9999776590    -7.5574487027     -76.3861041254     0.02  
   3     0.0009245909      +0.0000002196     9.9999775850    -7.5565133292     -76.3861039058     0.02  
   4     0.0000875533      -0.0000004069     9.9999776387    -7.5571438941     -76.3861043128     0.02  
   5     0.0000051253      -0.0000000316     9.9999776405    -7.5570906755     -76.3861043444     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861043444 a.u.
HOMO-LUMO GAP: 9.323 eV
CENTER OF MASS: {0.059399, 0.046752, -0.031274} ANGS
DIPOLE MOMENT: {1.781571, 1.308793, -0.927904} (|D| = 2.397487) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001909303     0.0023386722     0.0011974323
   -0.0006579229    -0.0019907498    -0.0005281088
    0.0004669897    -0.0003479250    -0.0006693212
---------------------------------------------------
Net gradient: -2.972273e-09 -2.627700e-09  2.288041e-09
Net torque:    3.357241e-05  1.800774e-05  1.553797e-05

Total Dipole Moment: {0.700919, 0.514915, -0.365063} (|D| = 0.943237) a.u.


*** Displacement 4 ***
          Molecular Geometry (bohr)
 O      0.022531      0.012651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0109105828     -76.3845155965     9.9986416954    -7.5557234714     -76.3845155965     0.02  
   2     0.0007752974      -0.0015874422     9.9999785701    -7.5555256241     -76.3861030387     0.02  
   3     0.0008336818      -0.0000009521     9.9999786502    -7.5563368297     -76.3861039908     0.02  
   4     0.0002590044      -0.0000000684     9.9999786159    -7.5556609823     -76.3861040592     0.02  
   5     0.0000045176      -0.0000001037     9.9999786206    -7.5558239302     -76.3861041628     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861041628 a.u.
HOMO-LUMO GAP: 9.309 eV
CENTER OF MASS: {0.059399, 0.042052, -0.031274} ANGS
DIPOLE MOMENT: {1.777227, 1.319372, -0.930508} (|D| = 2.401067) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0002326598    -0.0023826842    -0.0011214330
    0.0006685073     0.0020085035     0.0005234409
   -0.0004358499     0.0003741795     0.0005979937
---------------------------------------------------
Net gradient: -2.442531e-09 -1.250409e-09  1.656016e-09
Net torque:    3.342589e-05  2.748938e-05  1.845923e-05

Total Dipole Moment: {0.699209, 0.519077, -0.366087} (|D| = 0.944645) a.u.


*** Displacement 5 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.007249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0101098918     -76.3863345403    10.0001681865    -7.5560201236     -76.3863345403     0.02  
   2     0.0007124237      +0.0002292329     9.9999786189    -7.5560575857     -76.3861053074     0.02  
   3     0.0001916956      -0.0000005550     9.9999786348    -7.5559300361     -76.3861058624     0.02  
   4     0.0001138807      -0.0000000152     9.9999785657    -7.5560807371     -76.3861058776     0.02  
   5     0.0000058463      -0.0000001893     9.9999785719    -7.5560061962     -76.3861060670     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861060670 a.u.
HOMO-LUMO GAP: 9.311 eV
CENTER OF MASS: {0.059399, 0.044402, -0.028924} ANGS
DIPOLE MOMENT: {1.776268, 1.315375, -0.936579} (|D| = 2.400524) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0009956050     0.0011192849     0.0016244591
   -0.0001305316    -0.0007346673    -0.0002984233
    0.0011261348    -0.0003846166    -0.0013260355
---------------------------------------------------
Net gradient: -1.784788e-09  1.001669e-09  2.537047e-10
Net torque:    3.561439e-05  2.015267e-05  1.972672e-05

Total Dipole Moment: {0.698832, 0.517504, -0.368476} (|D| = 0.944432) a.u.


*** Displacement 6 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.017249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8803 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0093541762     -76.3872182433    10.0009002061    -7.5569625232     -76.3872182433     0.02  
   2     0.0006558941      +0.0011124358     9.9999775978    -7.5571239731     -76.3861058075     0.02  
   3     0.0006052037      -0.0000002516     9.9999775843    -7.5565284779     -76.3861060591     0.02  
   4     0.0002330808      -0.0000006288     9.9999776167    -7.5570485514     -76.3861066879     0.02  
   5     0.0000040130      +0.0000000157     9.9999775863    -7.5569024463     -76.3861066721     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861066721 a.u.
HOMO-LUMO GAP: 9.321 eV
CENTER OF MASS: {0.059399, 0.044402, -0.033624} ANGS
DIPOLE MOMENT: {1.782506, 1.312786, -0.921794} (|D| = 2.398007) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0009598258    -0.0012026531    -0.0015780713
    0.0001533065     0.0007803409     0.0003106952
   -0.0011131343     0.0004223142     0.0012673770
---------------------------------------------------
Net gradient: -1.992851e-09  1.976133e-09  9.377752e-10
Net torque:    3.128709e-05  2.448399e-05  1.251258e-05

Total Dipole Moment: {0.701287, 0.516486, -0.362659} (|D| = 0.943441) a.u.


*** Displacement 7 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.505923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0035336544     -76.3851972611     9.9992434903    -7.5561483287     -76.3851972611     0.02  
   2     0.0004652466      -0.0009118102     9.9999782101    -7.5559910374     -76.3861090714     0.02  
   3     0.0005406487      -0.0000004115     9.9999782476    -7.5565316911     -76.3861094829     0.02  
   4     0.0000670651      -0.0000001503     9.9999781995    -7.5561540719     -76.3861096331     0.02  
   5     0.0000024865      -0.0000000149     9.9999781992    -7.5561958867     -76.3861096480     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861096480 a.u.
HOMO-LUMO GAP: 9.313 eV
CENTER OF MASS: {0.059547, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.783277, 1.311981, -0.928853} (|D| = 2.400862) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0002849930    -0.0007042004    -0.0001119493
    0.0002625152     0.0005320531     0.0000626920
    0.0000224772     0.0001721473     0.0000492571
---------------------------------------------------
Net gradient: -6.328521e-10  3.484154e-11 -1.614588e-10
Net torque:    3.443444e-05  2.276567e-05  1.598449e-05

Total Dipole Moment: {0.701590, 0.516169, -0.365436} (|D| = 0.944565) a.u.


*** Displacement 8 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.495923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0022787745     -76.3868046644    10.0004953951    -7.5567330945     -76.3868046644     0.02  
   2     0.0004446847      +0.0006950616     9.9999779922    -7.5569201839     -76.3861096028     0.02  
   3     0.0005103762      -0.0000000684     9.9999779728    -7.5563949667     -76.3861096713     0.02  
   4     0.0000573866      -0.0000000582     9.9999779959    -7.5567496033     -76.3861097295     0.02  
   5     0.0000032376      +0.0000002628     9.9999779946    -7.5567134910     -76.3861094667     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861094667 a.u.
HOMO-LUMO GAP: 9.318 eV
CENTER OF MASS: {0.059251, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.775491, 1.316236, -0.929536} (|D| = 2.397683) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0002281385     0.0006221396     0.0001707120
   -0.0002354679    -0.0004799535    -0.0000526064
    0.0000073258    -0.0001421859    -0.0001181032
---------------------------------------------------
Net gradient: -3.623532e-09  1.730339e-10  2.374726e-09
Net torque:    3.163433e-05  2.286483e-05  1.710162e-05

Total Dipole Moment: {0.698527, 0.517843, -0.365705} (|D| = 0.943314) a.u.


*** Displacement 9 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.723388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0052865924     -76.3847225202     9.9987443691    -7.5554500864     -76.3847225202     0.02  
   2     0.0004616324      -0.0013820856     9.9999786034    -7.5553847371     -76.3861046058     0.02  
   3     0.0005179756      +0.0000000645     9.9999786097    -7.5558780179     -76.3861045413     0.02  
   4     0.0001432031      -0.0000003030     9.9999785998    -7.5554691195     -76.3861048443     0.02  
   5     0.0000038475      -0.0000001424     9.9999786041    -7.5555597711     -76.3861049867     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861049867 a.u.
HOMO-LUMO GAP: 9.304 eV
CENTER OF MASS: {0.059399, 0.044550, -0.031274} ANGS
DIPOLE MOMENT: {1.777620, 1.315094, -0.930142} (|D| = 2.398869) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0004416367    -0.0020217660    -0.0007186526
    0.0005117810     0.0020842164     0.0007171495
   -0.0000701456    -0.0000624523     0.0000015046
---------------------------------------------------
Net gradient: -1.165618e-09 -1.883721e-09  1.489123e-09
Net torque:    3.176078e-05  2.257131e-05  1.761238e-05

Total Dipole Moment: {0.699364, 0.517394, -0.365943} (|D| = 0.943780) a.u.


*** Displacement 10 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.713388      0.518081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3164 (1054 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0083202756     -76.3881699167    10.0019080837    -7.5575441610     -76.3881699167     0.02  
   2     0.0006022873      +0.0020655080     9.9999776001    -7.5575115001     -76.3861044086     0.02  
   3     0.0005268295      -0.0000003806     9.9999776444    -7.5570358963     -76.3861047892     0.02  
   4     0.0002353468      -0.0000002688     9.9999776010    -7.5575049062     -76.3861050581     0.02  
   5     0.0000051248      +0.0000002358     9.9999776463    -7.5573562413     -76.3861048223     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861048223 a.u.
HOMO-LUMO GAP: 9.328 eV
CENTER OF MASS: {0.059399, 0.044254, -0.031274} ANGS
DIPOLE MOMENT: {1.781176, 1.313087, -0.928254} (|D| = 2.399675) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0003996720     0.0019760219     0.0007933162
   -0.0005000870    -0.0020683280    -0.0007220339
    0.0001004116     0.0000923068    -0.0000712800
---------------------------------------------------
Net gradient: -3.383131e-09  7.381475e-10  2.214281e-09
Net torque:    3.558146e-05  2.306684e-05  1.426211e-05

Total Dipole Moment: {0.700763, 0.516604, -0.365200} (|D| = 0.944097) a.u.


*** Displacement 11 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.523081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0055021621     -76.3848031422     9.9986919480    -7.5560383986     -76.3848031422     0.02  
   2     0.0003930325      -0.0013062241     9.9999778519    -7.5561573712     -76.3861093663     0.02  
   3     0.0001591033      -0.0000000628     9.9999778185    -7.5562720723     -76.3861094290     0.02  
   4     0.0001192561      -0.0000000188     9.9999778146    -7.5561049463     -76.3861094478     0.02  
   5     0.0000028834      +0.0000002829     9.9999777819    -7.5561811501     -76.3861091649     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861091649 a.u.
HOMO-LUMO GAP: 9.311 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031126} ANGS
DIPOLE MOMENT: {1.779946, 1.313481, -0.924532} (|D| = 2.397540) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000288059    -0.0005652054    -0.0002740635
    0.0000695948     0.0007441841     0.0003685413
   -0.0000407899    -0.0001789793    -0.0000944748
---------------------------------------------------
Net gradient: -1.056114e-09 -6.547033e-10  2.989304e-09
Net torque:    3.245223e-05  2.300821e-05  1.523820e-05

Total Dipole Moment: {0.700279, 0.516759, -0.363736} (|D| = 0.943258) a.u.


*** Displacement 12 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.513081
 H      1.147442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8800 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0026525130     -76.3866410288    10.0005971209    -7.5568171159     -76.3866410288     0.02  
   2     0.0001795490      +0.0005320721     9.9999783199    -7.5566252002     -76.3861089567     0.02  
   3     0.0002095814      -0.0000002474     9.9999783504    -7.5568637044     -76.3861092041     0.02  
   4     0.0000722532      +0.0000001189     9.9999783914    -7.5566862017     -76.3861090852     0.02  
   5     0.0000026530      -0.0000000934     9.9999783069    -7.5567309632     -76.3861091785     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861091785 a.u.
HOMO-LUMO GAP: 9.320 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031422} ANGS
DIPOLE MOMENT: {1.778852, 1.314712, -0.933884} (|D| = 2.401025) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000258357     0.0004850674     0.0003326332
   -0.0000456627    -0.0006945750    -0.0003562456
    0.0000714953     0.0002095060     0.0000236138
---------------------------------------------------
Net gradient: -2.983727e-09 -1.613084e-09  1.390573e-09
Net torque:    3.331632e-05  2.209802e-05  1.799662e-05

Total Dipole Moment: {0.699849, 0.517244, -0.367415} (|D| = 0.944629) a.u.


*** Displacement 13 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.152442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3166 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0021829801     -76.3851183778     9.9990297304    -7.5557601022     -76.3851183778     0.02  
   2     0.0002009510      -0.0009895436     9.9999786306    -7.5558095086     -76.3861079214     0.02  
   3     0.0001961868      -0.0000001386     9.9999786098    -7.5559764635     -76.3861080600     0.02  
   4     0.0000793277      +0.0000003166     9.9999785771    -7.5558085095     -76.3861077434     0.02  
   5     0.0000025693      +0.0000000046     9.9999785952    -7.5558590770     -76.3861077388     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861077388 a.u.
HOMO-LUMO GAP: 9.308 eV
CENTER OF MASS: {0.059547, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.781986, 1.314059, -0.926421} (|D| = 2.400100) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0009293022     0.0004105979     0.0011428180
    0.0000191910    -0.0000617993    -0.0000519054
    0.0009101090    -0.0003487994    -0.0010909107
---------------------------------------------------
Net gradient: -2.131676e-09 -8.089615e-10  1.913213e-09
Net torque:    3.113095e-05  2.299350e-05  1.391455e-05

Total Dipole Moment: {0.701082, 0.516987, -0.364479} (|D| = 0.944265) a.u.


*** Displacement 14 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.142442     -0.499024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0054629989     -76.3875469030    10.0012374114    -7.5571578808     -76.3875469030     0.02  
   2     0.0005182211      +0.0014395497     9.9999775371    -7.5572604613     -76.3861073534     0.02  
   3     0.0005889173      -0.0000005837     9.9999775295    -7.5566908345     -76.3861079371     0.02  
   4     0.0001470593      -0.0000000651     9.9999775713    -7.5571474028     -76.3861080022     0.02  
   5     0.0000045512      +0.0000001882     9.9999775830    -7.5570542368     -76.3861078140     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861078140 a.u.
HOMO-LUMO GAP: 9.323 eV
CENTER OF MASS: {0.059251, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.776785, 1.314132, -0.931988} (|D| = 2.398438) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0008790919    -0.0004915150    -0.0010942038
    0.0000036692     0.0001084650     0.0000611808
   -0.0008827651     0.0003830483     0.0010330239
---------------------------------------------------
Net gradient: -4.005478e-09 -1.695256e-09  8.523866e-10
Net torque:    3.664252e-05  2.303490e-05  1.852631e-05

Total Dipole Moment: {0.699035, 0.517015, -0.366669} (|D| = 0.943611) a.u.


*** Displacement 15 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.494024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0014405820     -76.3856268404     9.9996452545    -7.5567133538     -76.3856268404     0.02  
   2     0.0003681847      -0.0004820796     9.9999781059    -7.5565437526     -76.3861089201     0.02  
   3     0.0004076405      +0.0000000109     9.9999780745    -7.5569758791     -76.3861089091     0.02  
   4     0.0000340917      -0.0000001415     9.9999780375    -7.5566986458     -76.3861090506     0.02  
   5     0.0000020604      -0.0000001475     9.9999780861    -7.5567198499     -76.3861091982     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861091982 a.u.
HOMO-LUMO GAP: 9.321 eV
CENTER OF MASS: {0.059399, 0.044550, -0.031274} ANGS
DIPOLE MOMENT: {1.778998, 1.318394, -0.929549} (|D| = 2.401470) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001815017    -0.0003995965    -0.0003727756
    0.0001691459    -0.0000519743    -0.0001897044
   -0.0003506492     0.0004515713     0.0005624800
---------------------------------------------------
Net gradient: -1.587600e-09  5.380542e-10  2.390182e-11
Net torque:    3.467956e-05  2.725711e-05  1.602250e-05

Total Dipole Moment: {0.699906, 0.518692, -0.365710} (|D| = 0.944804) a.u.


*** Displacement 16 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.504024     -1.379830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0025985231     -76.3856209938     9.9993607221    -7.5560911730     -76.3856209938     0.02  
   2     0.0002457724      -0.0004881394     9.9999781073    -7.5563413668     -76.3861091332     0.02  
   3     0.0003263263      +0.0000000338     9.9999780466    -7.5559824354     -76.3861090994     0.02  
   4     0.0000487925      -0.0000002897     9.9999780847    -7.5562176971     -76.3861093891     0.02  
   5     0.0000019984      +0.0000003823     9.9999780943    -7.5561884867     -76.3861090068     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861090068 a.u.
HOMO-LUMO GAP: 9.311 eV
CENTER OF MASS: {0.059399, 0.044254, -0.031274} ANGS
DIPOLE MOMENT: {1.779782, 1.309823, -0.928828} (|D| = 2.397077) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0002358287     0.0003237069     0.0004337444
   -0.0001455416     0.0001013918     0.0001980370
    0.0003813658    -0.0004250990    -0.0006317781
---------------------------------------------------
Net gradient: -4.486180e-09 -2.547764e-10  3.312357e-09
Net torque:    3.126340e-05  1.722138e-05  1.678343e-05

Total Dipole Moment: {0.700215, 0.515320, -0.365426} (|D| = 0.943076) a.u.


*** Displacement 17 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.374830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3166 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0046586159     -76.3871781725    10.0010655868    -7.5573037005     -76.3871781725     0.02  
   2     0.0003227041      +0.0010713457     9.9999778961    -7.5571578037     -76.3861068268     0.02  
   3     0.0000889270      -0.0000000800     9.9999778782    -7.5571599555     -76.3861069067     0.02  
   4     0.0000311473      +0.0000000265     9.9999778313    -7.5571969660     -76.3861068802     0.02  
   5     0.0000092494      -0.0000001952     9.9999778522    -7.5571715586     -76.3861070754     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861070754 a.u.
HOMO-LUMO GAP: 9.325 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031126} ANGS
DIPOLE MOMENT: {1.781954, 1.313396, -0.926477} (|D| = 2.399735) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0009607352    -0.0006768997    -0.0012714749
    0.0000953584     0.0000607159    -0.0000533877
   -0.0010560957     0.0006161813     0.0013248623
---------------------------------------------------
Net gradient: -2.206226e-09 -2.447324e-09 -3.165470e-10
Net torque:    3.207618e-05  2.477477e-05  1.435795e-05

Total Dipole Moment: {0.701069, 0.516726, -0.364501} (|D| = 0.944121) a.u.


*** Displacement 18 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.384830

Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   1     0.0066970931     -76.3844506288     9.9984099914    -7.5555671554     -76.3844506288     0.02  
   2     0.0004914992      -0.0016557571     9.9999783275    -7.5556412120     -76.3861063859     0.02  
   3     0.0003581637      -0.0000002715     9.9999783140    -7.5559502217     -76.3861066574     0.02  
   4     0.0001914816      +0.0000000888     9.9999783300    -7.5556142702     -76.3861065686     0.02  
   5     0.0000045015      +0.0000000934     9.9999783181    -7.5557357677     -76.3861064751     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861064751 a.u.
HOMO-LUMO GAP: 9.306 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031422} ANGS
DIPOLE MOMENT: {1.776824, 1.314806, -0.931893} (|D| = 2.398800) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0009975638     0.0005901738     0.0013213946
   -0.0000718177    -0.0000122501     0.0000630659
    0.0010693805    -0.0005779264    -0.0013844593
---------------------------------------------------
Net gradient: -9.325935e-10 -2.825590e-09  1.253715e-09
Net torque:    3.581943e-05  2.132559e-05  1.868830e-05

Total Dipole Moment: {0.699051, 0.517281, -0.366632} (|D| = 0.943753) a.u.


Finished computing Hessian
Hessian has been written to disk

 *** Hessian Matrix (Hartree/Bohr^2) ***
             1          2          3          4          5          6
        ---------  ---------  ---------  ---------  ---------  ---------
   1  2.319485298047402e-01 4.240308383613306e-02 -1.953776138955240e-01 -5.131768231280490e-02 -8.413835236075473e-02 -2.594768911307749e-04
   2  4.240308383613306e-02 4.721356353876216e-01 2.320401621187969e-01 -1.326385068310773e-01 -3.998520582766049e-01 -1.050911243236318e-01
   3  -1.953776138955240e-01 2.320401621187969e-01 3.202530388676766e-01 -2.832496546417845e-02 -1.513488477912175e-01 -6.079076054998252e-02
   4  -5.131768231280490e-02 -1.326385068310773e-01 -2.832496546417845e-02 4.979830933951740e-02 1.011937317375436e-01 1.152779363965580e-02
   5  -8.413835236075473e-02 -3.998520582766049e-01 -1.513488477912175e-01 1.011937317375436e-01 4.152544361707311e-01 1.438971253772344e-01
   6  -2.594768911307749e-04 -1.050911243236318e-01 -6.079076054998252e-02 1.152779363965580e-02 1.438971253772344e-01 7.247868855337625e-02
   7  -1.807328894945087e-01 9.024761885622484e-02 2.238145439902604e-01 1.533661600884584e-03 -1.704107167144475e-02 -1.126857222643121e-02
   8  4.171577173906760e-02 -7.227039336601682e-02 -8.067254057463995e-02 3.145103663499405e-02 -1.540626005227634e-02 -3.881133668848027e-02
   9  1.956319703781365e-01 -1.267194190358409e-01 -2.593141043187350e-01 1.672681598699002e-02 7.287536095677838e-03 -1.172710920885126e-02

             7          8          9
        ---------  ---------  ---------
   1  -1.807328894945087e-01 4.171577173906760e-02 1.956319703781365e-01
   2  9.024761885622484e-02 -7.227039336601682e-02 -1.267194190358409e-01
   3  2.238145439902604e-01 -8.067254057463995e-02 -2.593141043187350e-01
   4  1.533661600884584e-03 3.145103663499405e-02 1.672681598699002e-02
   5  -1.704107167144475e-02 -1.540626005227634e-02 7.287536095677838e-03
   6  -1.126857222643121e-02 -3.881133668848027e-02 -1.172710920885126e-02
   7  1.792874103356906e-01 -7.319313552581475e-02 -2.124705394871904e-01
   8  -7.319313552581475e-02 8.766703119855099e-02 1.194182938517727e-01
   9  -2.124705394871904e-01 1.194182938517727e-01 2.709321551739474e-01


Dipole moment derivatives:

 Atom        dMuX/dX            dMuX/dY         dMuX/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1      -0.5105358998       0.1709343211      -0.2454358364
    2       0.3063242341      -0.1398782496       0.0430162911
    3       0.2046342118      -0.0308381256       0.2018225958

 Atom        dMuY/dX            dMuY/dY         dMuY/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1       0.1701679466      -0.4162098903       0.1018490914
    2      -0.1673990849       0.0789619681      -0.0484323899
    3      -0.0028716101       0.3372049387      -0.0554966600

 Atom        dMuZ/dX            dMuZ/dY         dMuZ/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1      -0.2463698477       0.1024583445      -0.5816804020
    2       0.0268861696      -0.0743022763       0.3679204346
    3       0.2189936981      -0.0283589463       0.2130747247

*** Vibrational Frequency Analysis ***

Vibrational Frequencies Before Projection of Rotation/Translation
  1         96.56310797204664i
  2          0.88675794722637i
  3          0.68189112498440i
  4          0.68431259462234
  5         84.05800956160417
  6        110.59180885440804
  7       1618.41974605682776
  8       3609.97441999391367
  9       3771.99262326878033

Remove Rotational and Translational Modes

Center of Mass at: 0.112247724257 0.083907676431 -0.059099620172

Failed to create inertia tensor file.
Failed to create output file to save moments of inertia!
Translational-Rotational degrees of freedom:   6
Point Group Symmetry:        C2v
Rotational symmetry number:  3
Coordinates of molecule in Eckart frame: 
O      -0.0000012854     -0.1209713120     -0.0000000000
H      -1.4947277257      0.9599586269      0.0000000000
H       1.4947481255      0.9599438747     -0.0000000000
Vibrational Frequencies/Thermochemical Analysis After Removing Rotation and Translation
Temperature (Kelvin):     300.00
Mode      Eigenvalue(AU)      Frequency(cm-1)    Intensity(km/mol)          Vib.Temp(K)              ZPE(AU)       Vib.Energy(AU)             -T*S(AU)
  1         0.3148361203      1618.4101897566        68.3167464474      2328.4447303808         0.0036870098         0.0000031414        -0.0000035460
  2         0.7022633751      3609.9739800340         4.3114511110      5193.7543051965         0.0082241261         0.0000000005        -0.0000000005
  3         0.7337814493      3771.9921512612         8.0233521896      5426.8536513373         0.0085932307         0.0000000002        -0.0000000003


-----------------------
THERMOCHEMISTRY
-----------------------

Temperature         = 300.00 K
Pressure            = 1.0 atm
Total Mass          = 18.010564714000000919 AMU

-----------------------
INNER ENERGY
-----------------------

CAUTION: Thermal rotational energy is printed out for both linear
         and non-linear molecules. Please choose the appropriate
         value depending on your system.

Inner energy, U = Eelec + ZPE + Evib + Erot + Etrans
Eelec  - total energy from electronic structure calculation
ZPE    - zero temperature vibrational energy from frequency calculation
Evib   - finite temperature correction to ZPE due to population of 
         excited vibrational states (vibrational thermal energy)
Erot   - rotational thermal energy
Etrans - translational thermal energy

Summary of thermal and non-thermal (ZPE) contributions to inner energy, U:
Vibrational zero point energy (ZPE)                     = 0.020504366568299678 AU =    12.85807914 kcal/mol
Thermal vibrational energy (Evib)                       = 0.000003142116035187 AU =     0.00197039 kcal/mol
Thermal rotational energy (Erot) of linear molecule     = 0.000949443153306380 AU =     0.59578470 kcal/mol
Thermal rotational energy (Erot) of non-linear molecule = 0.001424164729959570 AU =     0.89367705 kcal/mol
Thermal translational energy (Etrans)                   = 0.001424164729959570 AU =     0.89367705 kcal/mol


Summary of total thermal and non-thermal corrections for a linear molecule:
Total thermal (Evib+Erot+Etrans) correction             = 0.002376749999301136 AU =     1.49143214 kcal/mol
Total non-thermal (ZPE) correction                      = 0.020504366568299678 AU =    12.85807914 kcal/mol
--------------------------------------------------------------------------------------------
Total correction                                        = 0.022881116567600814 AU =    14.34951128 kcal/mol


Summary of total thermal and non-thermal corrections for a non-linear molecule:
Total thermal (Evib+Erot+Etrans) correction             = 0.002851471575954326 AU =     1.78932449 kcal/mol
Total non-thermal (ZPE) correction                      = 0.020504366568299678 AU =    12.85807914 kcal/mol
--------------------------------------------------------------------------------------------
Total correction                                        = 0.023355838144254001 AU =    14.64740363 kcal/mol


-----------------------
ENTHALPY
-----------------------

Enthalpy, H = U + kB*T
          kB is Boltzmann's constant
Thermal enthalpy correction (kB*T)                      = 0.000949443153306380 AU =     0.59578470 kcal/mol

-----------------------
ENTROPY
-----------------------

There are four entropic (S) contributions: electronic (Selec),
vibrational (Svib), translational (Strans), and rotational (Srot).
The entropic corrections given below have been multiplied by
temperature (T) to give the units of energy.
T*S = T*(Selec+Svib+Srot+Strans

CAUTION: 1. The electronic entropy correction printed below is not
            applicable for systems with spatial degeneracies besides spin
            degeneracies, such as, the OH radical. The electronic entropy
            correction printed below accounts only for spin degeneracies,
            and hence, cannot be used for systems with spatial degeneracies.
         2. The rotational entropy printed below corresponds to systems
            with symmetry number, sn = 1. However, we also print a list of
            rotational entropy corrections corresponding to other symmetry numbers.
            Please exercise caution and choose the appropriate rotational entropy
            correction for your system depending on the system's symmetry number.

Electronic entropy (T*Selec)                            = 0.000000000000000000 AU =     0.00000000 kcal/mol
Vibrational entropy (T*Svib)                            = 0.000003544438516912 AU =     0.00222417 kcal/mol
Translational entropy (T*Strans)                        = 0.016549855016025808 AU =    10.38519303 kcal/mol
Rotational entropy (T*Srot)                             = 0.005812376749258310 AU =     3.64732226 kcal/mol
--------------------------------------------------------------------------------------------
Total entropy correction (T*S)                          = 0.022365776203801029 AU =    14.03473946 kcal/mol


List of rotational entropy corrections for symmetry numbers, sn=1 to 20, 24, and 60, is given below:
sn = 1           T*Srot =     3.64732226 kcal/mol          T*S =    14.03473946 kcal/mol
sn = 2           T*Srot =     3.23435577 kcal/mol          T*S =    13.62177297 kcal/mol
sn = 3           T*Srot =     2.99278586 kcal/mol          T*S =    13.38020307 kcal/mol
sn = 4           T*Srot =     2.82138928 kcal/mol          T*S =    13.20880649 kcal/mol
sn = 5           T*Srot =     2.68844377 kcal/mol          T*S =    13.07586097 kcal/mol
sn = 6           T*Srot =     2.57981938 kcal/mol          T*S =    12.96723658 kcal/mol
sn = 7           T*Srot =     2.48797876 kcal/mol          T*S =    12.87539596 kcal/mol
sn = 8           T*Srot =     2.40842280 kcal/mol          T*S =    12.79584000 kcal/mol
sn = 9           T*Srot =     2.33824947 kcal/mol          T*S =    12.72566667 kcal/mol
sn = 10          T*Srot =     2.27547728 kcal/mol          T*S =    12.66289449 kcal/mol
sn = 11          T*Srot =     2.21869294 kcal/mol          T*S =    12.60611014 kcal/mol
sn = 12          T*Srot =     2.16685289 kcal/mol          T*S =    12.55427009 kcal/mol
sn = 13          T*Srot =     2.11916467 kcal/mol          T*S =    12.50658187 kcal/mol
sn = 14          T*Srot =     2.07501227 kcal/mol          T*S =    12.46242948 kcal/mol
sn = 15          T*Srot =     2.03390738 kcal/mol          T*S =    12.42132458 kcal/mol
sn = 16          T*Srot =     1.99545631 kcal/mol          T*S =    12.38287352 kcal/mol
sn = 17          T*Srot =     1.95933709 kcal/mol          T*S =    12.34675429 kcal/mol
sn = 18          T*Srot =     1.92528298 kcal/mol          T*S =    12.31270019 kcal/mol
sn = 19          T*Srot =     1.89307056 kcal/mol          T*S =    12.28048776 kcal/mol
sn = 20          T*Srot =     1.86251080 kcal/mol          T*S =    12.24992800 kcal/mol
sn = 24          T*Srot =     1.75388640 kcal/mol          T*S =    12.14130361 kcal/mol
sn = 60          T*Srot =     1.20797440 kcal/mol          T*S =    11.59539161 kcal/mol


-----------------------
GIBBS FREE ENTHALPY
-----------------------

Gibbs free enthalpy, G    = H - T*S = U + kB*T - T*S
                     G    = Eelec + ZPE + Evib + Erot + Etrans + kB*T - T*S
Total correction, G-Eelec = ZPE + Evib + Erot + Etrans + kB*T - T*S
                  G-Eelec = ZPE + Evib + Erot + Etrans + kB*T - T*Selec - T*Svib - T*Srot - T*Strans

Total correction (G-Eelec) for a linear molecule        = 0.001451063872370118 AU =     0.91055652 kcal/mol
Total correction (G-Eelec) for a non-linear molecule    = 0.001925785449023308 AU =     1.20844887 kcal/mol


Total processing time: 2.59 sec 

 Job finished: Thu Mar 23 01:38:16 2023

