 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R3    R(1,9)                  1.4205         calculate D2E/DX2 analytically  !
 ! R76   R(64,69)                1.0863         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              101.0294         calculate D2E/DX2 analytically  !
 ! A70   A(33,29,34)           110.1213         calculate D2E/DX2 analytically  !
 ! A132  A(63,64,69)           120.1371         calculate D2E/DX2 analytically  !
 ! A136  L(9,10,22,49,-2)      176.4505         calculate D2E/DX2 analytically  !
 ! D1    D(8,1,2,3)             36.9644         calculate D2E/DX2 analytically  !
 ! D12   D(11,1,8,4)          -145.3592         calculate D2E/DX2 analytically  !
 ! D105  D(39,26,30,29)        173.3296         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    420 maximum allowed number of steps=    420.
 Search for a saddle point of order  1.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jan 15 08:48:43 2021, MaxMem= 16106127360 cpu:         0.5

## Split Here ##
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002128659 RMS     0.000172674
 Search for a saddle point.
 Step number   1 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00176   0.00015   0.00057   0.00124   0.00166
     Eigenvalues ---    0.00235   0.00249   0.00280   0.00349   0.00354
     Eigenvalues ---    0.61107   0.87844   0.95346   1.01043
 Eigenvectors required to have negative eigenvalues:
                          D19       D21       D23       D20       D22
   1                    0.44466   0.41994   0.41352   0.38197   0.35725
                          D24       R2        D13       D15       D38
   1                    0.35083   0.08637  -0.07371  -0.07331  -0.05811
 RFO step:  Lambda0=1.491992542D-03 Lambda=-1.91127374D-03.
 Linear search not attempted -- option 19 set.
 Maximum step size (   0.030) exceeded in Quadratic search.
    -- Step size scaled by   0.061
 Iteration  1 RMS(Cart)=  0.01157325 RMS(Int)=  0.00006248
 Iteration  2 RMS(Cart)=  0.00010569 RMS(Int)=  0.00000226
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000226
 ITry= 1 IFail=0 DXMaxC= 7.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R3        2.68429  -0.00023   0.00000  -0.00379  -0.00379   2.68050
   R76        2.05286   0.00002   0.00000  -0.00005  -0.00005   2.05281
    A7        1.76330   0.00028   0.00000   0.00341   0.00341   1.76670
   A70        1.92198   0.00000   0.00000  -0.00005  -0.00005   1.92193
   A136       3.07964   0.00015   0.00000   0.00051   0.00051   3.08015
    D1        0.64515   0.00011   0.00000   0.00366   0.00366   0.64881
   D12       -2.53700  -0.00003   0.00000  -0.00262  -0.00263  -2.53962
   D105       3.02517  -0.00001   0.00000  -0.00019  -0.00019   3.02499
         Item               Value     Threshold  Converged?
 Maximum Force            0.002129     0.000450     NO
 RMS     Force            0.000173     0.000300     YES
 Maximum Displacement     0.074004     0.001800     NO
 RMS     Displacement     0.011578     0.001200     NO
 Predicted change in Energy=-2.580194D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jan 15 09:56:34 2021, MaxMem= 16106127360 cpu:         6.1

## Split Here ##
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002347929 RMS     0.000184098
 Search for a saddle point.
 Step number 420 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swapping is turned off.
 Update second derivatives using D2CorX and points  323  324  325  326  327
                                                    328  329  330  331  332
                                                    418  419  420
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
     Eigenvalues ---   -0.00207  -0.00174  -0.00049   0.00184   0.00254
     Eigenvalues ---    0.00290   0.00341   0.00448   0.00527   0.00572
     Eigenvalues ---    0.61134   0.94276   1.01014   1.18595
 Eigenvectors required to have negative eigenvalues:
                          R2        R8        D5        D19       D13
   1                   -0.56947  -0.36369  -0.22096  -0.19268   0.18932
                          D20       D4        A18       D2        D25
   1                   -0.18857  -0.17356  -0.16007  -0.13482   0.13162
 Eigenvalue     2 is  -1.74D-03 should be greater than     0.000000 Eigenvector:
                          D23       D21       D19       D24       D22
   1                    0.44746   0.42351   0.40252   0.38516   0.36121
                          D20       R2        R8        D38       D37
   1                    0.34021  -0.09276  -0.07055  -0.05806  -0.04821
 Eigenvalue     3 is  -4.95D-04 should be greater than     0.000000 Eigenvector:
                         D100       D98      D102      D101       D99
   1                    0.26668   0.26389   0.25515   0.23100   0.22821
                         D103       D76       D75       D64       D96
   1                    0.21948   0.18100   0.17381  -0.15880  -0.15842
 RFO step:  Lambda0=2.181620228D-03 Lambda=-2.53240383D-03.
 Linear search not attempted -- option 19 set.
 Maximum step size (   0.030) exceeded in Quadratic search.
    -- Step size scaled by   0.056
 Iteration  1 RMS(Cart)=  0.00590232 RMS(Int)=  0.00001090
 Iteration  2 RMS(Cart)=  0.00002649 RMS(Int)=  0.00000217
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000217
 ITry= 1 IFail=0 DXMaxC= 3.17D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R3        2.68191  -0.00023   0.00000   0.00378   0.00378   2.68569
   R76        2.05274   0.00001   0.00000   0.00004   0.00004   2.05278
    A7        1.76279   0.00021   0.00000  -0.00332  -0.00333   1.75946
   A70        1.91932   0.00000   0.00000  -0.00009  -0.00009   1.91923
   A136       3.09771   0.00018   0.00000  -0.00105  -0.00105   3.09666
    D1        0.66066   0.00008   0.00000  -0.00442  -0.00442   0.65624
   D12       -2.56501   0.00014   0.00000   0.00336   0.00336  -2.56165
   D105       3.08230  -0.00003   0.00000   0.00121   0.00121   3.08351
         Item               Value     Threshold  Converged?
 Maximum Force            0.002348     0.000450     NO
 RMS     Force            0.000184     0.000300     YES
 Maximum Displacement     0.031749     0.001800     NO
 RMS     Displacement     0.005897     0.001200     NO
 Predicted change in Energy= 7.941378D-05
 Optimization stopped.
    -- Number of steps exceeded,  NStep= 420
    -- Flag reset to prevent archiving.
                           ----------------------------
                           ! Non-Optimized Parameters !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R3    R(1,9)                  1.4212         -DE/DX =   -0.0002              !
 ! R76   R(64,69)                1.0863         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              100.8096         -DE/DX =    0.0002              !
 ! A70   A(33,29,34)           109.9635         -DE/DX =    0.0                 !
 ! A136  L(9,10,22,49,-2)      177.4255         -DE/DX =    0.0002              !
 ! D1    D(8,1,2,3)             37.6            -DE/DX =    0.0001              !
 ! D12   D(11,1,8,4)          -146.7719         -DE/DX =    0.0001              !
 ! D105  D(39,26,30,29)        176.6724         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   58       0.169 Angstoms.
 Leave Link  103 at Sat Jan 16 19:33:01 2021, MaxMem= 16106127360 cpu:        16.0

## Split Here ##
 (Enter /mnt/data/applications/G09/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012346380 RMS     0.001203356
 Search for a local minimum.
 Step number  66 out of a maximum of  129 on scan point    11 out of    11
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27789D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6    8    7   10    9
                                                     12   11   14   13   16
 DE= -1.91D-08 DEPred=-2.47D-08 R= 7.75D-01
 Trust test= 7.75D-01 RLast= 1.51D-02 DXMaxT set to 1.00D-01
 ITU=  0  0  1 -1  1 -1  1  1  0 -1  0 -1 -1  0 -1 -1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  0 -1  0
 ITU= -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  1  1  1  0
     Eigenvalues ---    0.00010   0.00176   0.00281   0.00395   0.00482
     Eigenvalues ---    0.00963   0.01170   0.01667   0.01864   0.01998
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    66   65   64   63   62
 RFO step:  Lambda=-5.44479911D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -5.25D-07 SmlDif=  1.00D-05
 RMS Error=  0.3982858561D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.73791    0.28329   -0.00526    0.00613   -0.02206
 Iteration  1 RMS(Cart)=  0.00012010 RMS(Int)=  0.00000668
 Iteration  2 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000082
 Iteration  1 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 4.46D-04 DCOld= 1.00D+10 DXMaxT= 1.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84920   0.00003   0.00000  -0.00002  -0.00002   2.84918
    R2        4.71106   0.01235   0.00000   0.00000   0.00000   4.71106
   D54        0.00176   0.00000   0.00002  -0.00001   0.00000   0.00176
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.000446     0.001800     YES
 RMS     Displacement     0.000120     0.001200     YES
 Predicted change in Energy=-1.059754D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5077         -DE/DX =    0.0                 !
 ! R2    R(1,8)                  2.493          -DE/DX =    0.0123              !
 ! D54   D(20,15,16,21)          0.1006         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Summary of Optimized Potential Surface Scan
                           1         2         3         4         5
     Eigenvalues --  -845.56151-845.56378-845.56598-845.57492-845.58461
           R1           1.54543   1.53928   1.52953   1.52315   1.52003
           R2           1.49299   1.59299   1.69299   1.79299   1.89299
           D54          0.05100   0.04108   0.19711   0.22662   0.06359
                           6         7         8         9        10
     Eigenvalues --  -845.59338-845.60128-845.60766-845.61275-845.61666
           R1           1.51693   1.51400   1.51190   1.51035   1.50921
           R2           1.99299   2.09299   2.19299   2.29299   2.39299
           D54          0.10094   0.06121   0.03796   0.01550  -0.00390
                          11
     Eigenvalues --  -845.61969
           R1           1.50773
           R2           2.49299
           D54          0.10059
 Largest change from initial coordinates is atom    5       0.274 Angstoms.
 Leave Link  103 at Mon Jan 11 18:57:10 2021, MaxMem=  2684354560 cpu:         0.4
