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 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 ------------------------------------------------------------------------
 INPUT DATA FOR L123
 ------------------------------------------------------------------------
 GENERAL PARAMETERS:
 Rxn path following direction = Forward
 Maximum points per path      =1000
 Step size                    =   0.040 bohr
 Integration scheme           = LQA                                 
 Initial Hessian              = CalcFC
 Hessian evaluation           = Analytic every   5 predictor steps
                              = Update at all corrector steps
 Hessian updating method      = Bofill                              
 ------------------------------------------------------------------------
 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 Leave Link  123 at Tue Jan  8 12:14:27 2019, MaxMem=  2621440000 cpu:         0.0

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 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
          ******** Start new reaction path calculation ********
 Current Structure is TS -> form Hessian eigenvectors.
                            Diagonalizing Hessian.
 Supplied step size of   0.0400 bohr.
    Integration on MW PES will use step size of   0.0422 sqrt(amu)*bohr.
 Point Number:   0          Path Number:   1
 Calculating another point on the path.
 Point Number  1 in FORWARD path direction.
 Using LQA Reaction Path Following.
 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 Leave Link  123 at Tue Jan  8 12:36:44 2019, MaxMem=  2621440000 cpu:         0.4

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 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 Pt  1 Step number   1 out of a maximum of  20
 Point Number:   1          Path Number:   1
                    CURRENT STRUCTURE
                Cartesian Coordinates (Ang):                
 ---------------------------------------------------------------------
 Center     Atomic                     Coordinates (Angstroms)
 Number     Number                        X           Y           Z
 ---------------------------------------------------------------------
      1          6                    0.565754   -0.437108   -0.031942
      2          6                   -0.007264    0.164946    1.092062
      3          6                    0.776938    0.453301    2.220350
      4          6                    2.136216    0.132425    2.233823
      5          6                    2.718335   -0.482544    1.114489
      6          6                    1.933222   -0.763700   -0.007380
      7          6                    0.168082    1.099711    3.407062
      8          6                    4.154205   -0.844134    1.099366
      9          6                   -0.195788   -0.775558   -1.243368
     10          1                   -1.058504    0.429208    1.117538
     11          1                    2.389025   -1.233933   -0.876084
     12          1                    2.747538    0.352207    3.105708
     13          7                   -1.481976   -0.621025   -1.362322
     14          6                   -2.241054   -1.038657   -2.541568
     15          1                   -1.988222    0.026147   -0.730483
     16          6                   -3.408333   -1.944593   -2.139089
     17          1                   -1.570209   -1.553489   -3.233237
     18          1                   -2.615140   -0.132849   -3.034694
     19          7                   -4.188150   -2.287168   -3.335373
     20          1                   -4.000610   -1.442146   -1.356746
     21          1                   -3.009921   -2.869934   -1.707490
     22          1                   -4.695247   -1.465964   -3.667097
     23          1                   -4.896210   -2.980963   -3.098614
     24          8                    0.597627    0.922811   -2.507066
     25          1                    0.292246   -1.408271   -1.975533
     26          1                    1.536990    1.088495   -2.319697
     27          8                   -1.012892    1.403472    3.493694
     28          1                    0.864011    1.301619    4.243793
     29          8                    4.927004   -0.637618    2.023693
     30          1                    4.507373   -1.333560    0.170837
     31          8                   -0.678467    2.697133   -1.417780
     32          1                    0.007142    1.794741   -2.009765
     33          1                   -0.916349    3.370241   -2.075303
     34          8                   -2.736281    1.611463   -0.278818
     35          1                   -1.961153    2.133039   -0.709164
     36          1                   -2.848883    1.969584    0.616870
 ---------------------------------------------------------------------
   CHANGE IN THE REACTION COORDINATE =    0.04224
   NET REACTION COORDINATE UP TO THIS POINT =    0.04224
  # OF POINTS ALONG THE PATH =   1
  # OF STEPS =   1

 Calculating another point on the path.
 Point Number  2 in FORWARD path direction.
 Using LQA Reaction Path Following.
   LQA: T_Est iteration completed in    3 iterations.
 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 Leave Link  123 at Tue Jan  8 12:41:02 2019, MaxMem=  2621440000 cpu:         1.3

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 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 Pt227 Step number   1 out of a maximum of  20
 Point Number: 227          Path Number:   1
                    CURRENT STRUCTURE
                Cartesian Coordinates (Ang):                
 ---------------------------------------------------------------------
 Center     Atomic                     Coordinates (Angstroms)
 Number     Number                        X           Y           Z
 ---------------------------------------------------------------------
      1          6                    0.510493   -0.600171    0.054404
      2          6                   -0.039686    0.034567    1.172681
      3          6                    0.770670    0.410813    2.255108
      4          6                    2.141977    0.138429    2.234478
      5          6                    2.705085   -0.506979    1.123922
      6          6                    1.889578   -0.868592    0.044268
      7          6                    0.184217    1.099275    3.427937
      8          6                    4.149614   -0.823092    1.073597
      9          6                   -0.294689   -0.997843   -1.116439
     10          1                   -1.102137    0.241567    1.221573
     11          1                    2.332463   -1.362779   -0.818300
     12          1                    2.775042    0.420635    3.072195
     13          7                   -1.525628   -0.693840   -1.262940
     14          6                   -2.210709   -1.129753   -2.473862
     15          1                   -2.443696    0.683934   -0.553826
     16          6                   -3.457149   -1.947267   -2.118266
     17          1                   -1.553011   -1.711211   -3.136126
     18          1                   -2.521314   -0.225552   -3.017251
     19          7                   -4.192221   -2.291343   -3.344565
     20          1                   -4.059922   -1.379939   -1.390550
     21          1                   -3.147067   -2.879287   -1.630607
     22          1                   -4.611225   -1.450608   -3.743956
     23          1                   -4.967739   -2.913466   -3.119610
     24          8                    0.896595    1.191638   -2.851373
     25          1                    0.239619   -1.577279   -1.879017
     26          1                    1.797852    1.538301   -2.750893
     27          8                   -0.998791    1.390717    3.536437
     28          1                    0.899780    1.350432    4.234618
     29          8                    4.944407   -0.574809    1.969643
     30          1                    4.490775   -1.321695    0.145269
     31          8                   -0.680445    2.974558   -1.355788
     32          1                    0.330948    1.798724   -2.319489
     33          1                   -1.012524    3.698083   -1.913646
     34          8                   -2.845804    1.582414   -0.390357
     35          1                   -1.485531    2.541613   -0.973795
     36          1                   -3.002987    1.645780    0.567246
 ---------------------------------------------------------------------
   CHANGE IN THE REACTION COORDINATE =    0.04223
   NET REACTION COORDINATE UP TO THIS POINT =    9.58567
  # OF POINTS ALONG THE PATH = 227
  # OF STEPS =   1

 PES minimum detected on this side of the pathway.
    Magnitude of the gradient =      0.0001481
 Calculation of FORWARD path complete.
 Reaction path calculation complete.
 
 Energies reported relative to the TS energy of        -915.689577
 --------------------------------------------------------------------------
    Summary of reaction path following
 --------------------------------------------------------------------------
                        Energy    RxCoord
   1                    0.00000   0.00000
   2                   -0.00002   0.04224
   3                   -0.00008   0.08446
   4                   -0.00014   0.12669
   5                   -0.00020   0.16891
   6                   -0.00027   0.21113
   7                   -0.00034   0.25336
   8                   -0.00041   0.29559
   9                   -0.00048   0.33782
  10                   -0.00055   0.38005
  11                   -0.00062   0.42228
  12                   -0.00069   0.46451
  13                   -0.00076   0.50674
  14                   -0.00083   0.54897
  15                   -0.00090   0.59120
  16                   -0.00097   0.63343
  17                   -0.00103   0.67566
  18                   -0.00110   0.71789
  19                   -0.00116   0.76012
  20                   -0.00123   0.80235
  21                   -0.00124   0.84459
  22                   -0.00130   0.88682
  23                   -0.00136   0.92905
  24                   -0.00142   0.97128
  25                   -0.00148   1.01351
  26                   -0.00153   1.05574
  27                   -0.00159   1.09797
  28                   -0.00164   1.14021
  29                   -0.00169   1.18244
  30                   -0.00175   1.22467
  31                   -0.00180   1.26690
  32                   -0.00184   1.30913
  33                   -0.00189   1.35136
  34                   -0.00194   1.39360
  35                   -0.00198   1.43583
  36                   -0.00203   1.47806
  37                   -0.00207   1.52029
  38                   -0.00211   1.56252
  39                   -0.00215   1.60475
  40                   -0.00219   1.64699
  41                   -0.00223   1.68922
  42                   -0.00226   1.73145
  43                   -0.00230   1.77368
  44                   -0.00233   1.81591
  45                   -0.00237   1.85815
  46                   -0.00240   1.90038
  47                   -0.00243   1.94261
  48                   -0.00246   1.98484
  49                   -0.00249   2.02707
  50                   -0.00252   2.06931
  51                   -0.00255   2.11154
  52                   -0.00257   2.15377
  53                   -0.00260   2.19600
  54                   -0.00263   2.23823
  55                   -0.00270   2.28047
  56                   -0.00272   2.32270
  57                   -0.00275   2.36493
  58                   -0.00277   2.40716
  59                   -0.00279   2.44939
  60                   -0.00281   2.49162
  61                   -0.00284   2.53385
  62                   -0.00286   2.57608
  63                   -0.00288   2.61831
  64                   -0.00291   2.66053
  65                   -0.00293   2.70275
  66                   -0.00296   2.74497
  67                   -0.00299   2.78718
  68                   -0.00303   2.82939
  69                   -0.00308   2.87161
  70                   -0.00316   2.91382
  71                   -0.00328   2.95604
  72                   -0.00347   2.99827
  73                   -0.00372   3.04049
  74                   -0.00402   3.08272
  75                   -0.00434   3.12495
  76                   -0.00465   3.16718
  77                   -0.00492   3.20938
  78                   -0.00514   3.25155
  79                   -0.00532   3.29369
  80                   -0.00548   3.33590
  81                   -0.00564   3.37812
  82                   -0.00580   3.42035
  83                   -0.00595   3.46258
  84                   -0.00610   3.50481
  85                   -0.00624   3.54704
  86                   -0.00639   3.58927
  87                   -0.00653   3.63150
  88                   -0.00662   3.67373
  89                   -0.00676   3.71597
  90                   -0.00689   3.75820
  91                   -0.00702   3.80043
  92                   -0.00715   3.84266
  93                   -0.00729   3.88489
  94                   -0.00742   3.92712
  95                   -0.00755   3.96935
  96                   -0.00768   4.01158
  97                   -0.00782   4.05381
  98                   -0.00796   4.09604
  99                   -0.00810   4.13827
 100                   -0.00825   4.18050
 101                   -0.00842   4.22273
 102                   -0.00860   4.26496
 103                   -0.00881   4.30718
 104                   -0.00905   4.34940
 105                   -0.00938   4.39162
 106                   -0.00974   4.43385
 107                   -0.01017   4.47607
 108                   -0.01071   4.51830
 109                   -0.01135   4.56052
 110                   -0.01212   4.60275
 111                   -0.01300   4.64498
 112                   -0.01398   4.68721
 113                   -0.01504   4.72944
 114                   -0.01613   4.77167
 115                   -0.01721   4.81390
 116                   -0.01823   4.85613
 117                   -0.01912   4.89836
 118                   -0.01986   4.94058
 119                   -0.02040   4.98274
 120                   -0.02079   5.02481
 121                   -0.02111   5.06695
 122                   -0.02139   5.10915
 123                   -0.02166   5.15137
 124                   -0.02192   5.19360
 125                   -0.02216   5.23583
 126                   -0.02240   5.27806
 127                   -0.02263   5.32029
 128                   -0.02285   5.36252
 129                   -0.02306   5.40475
 130                   -0.02327   5.44698
 131                   -0.02347   5.48921
 132                   -0.02366   5.53144
 133                   -0.02385   5.57367
 134                   -0.02403   5.61591
 135                   -0.02420   5.65814
 136                   -0.02437   5.70037
 137                   -0.02454   5.74260
 138                   -0.02470   5.78483
 139                   -0.02485   5.82706
 140                   -0.02500   5.86930
 141                   -0.02514   5.91153
 142                   -0.02528   5.95376
 143                   -0.02542   5.99599
 144                   -0.02555   6.03822
 145                   -0.02567   6.08045
 146                   -0.02579   6.12269
 147                   -0.02591   6.16492
 148                   -0.02603   6.20715
 149                   -0.02614   6.24938
 150                   -0.02624   6.29161
 151                   -0.02634   6.33385
 152                   -0.02644   6.37608
 153                   -0.02654   6.41831
 154                   -0.02663   6.46054
 155                   -0.02672   6.50277
 156                   -0.02681   6.54500
 157                   -0.02689   6.58724
 158                   -0.02697   6.62947
 159                   -0.02705   6.67170
 160                   -0.02712   6.71393
 161                   -0.02719   6.75616
 162                   -0.02726   6.79839
 163                   -0.02733   6.84063
 164                   -0.02739   6.88286
 165                   -0.02746   6.92509
 166                   -0.02752   6.96732
 167                   -0.02757   7.00955
 168                   -0.02763   7.05178
 169                   -0.02768   7.09401
 170                   -0.02773   7.13625
 171                   -0.02778   7.17848
 172                   -0.02783   7.22071
 173                   -0.02788   7.26294
 174                   -0.02792   7.30517
 175                   -0.02796   7.34740
 176                   -0.02800   7.38963
 177                   -0.02804   7.43187
 178                   -0.02808   7.47410
 179                   -0.02811   7.51633
 180                   -0.02815   7.55856
 181                   -0.02818   7.60079
 182                   -0.02821   7.64302
 183                   -0.02825   7.68525
 184                   -0.02828   7.72748
 185                   -0.02830   7.76971
 186                   -0.02833   7.81195
 187                   -0.02836   7.85418
 188                   -0.02838   7.89641
 189                   -0.02841   7.93864
 190                   -0.02843   7.98087
 191                   -0.02845   8.02310
 192                   -0.02848   8.06533
 193                   -0.02850   8.10756
 194                   -0.02852   8.14980
 195                   -0.02854   8.19203
 196                   -0.02856   8.23426
 197                   -0.02857   8.27649
 198                   -0.02859   8.31872
 199                   -0.02861   8.36095
 200                   -0.02863   8.40318
 201                   -0.02864   8.44542
 202                   -0.02866   8.48765
 203                   -0.02867   8.52988
 204                   -0.02868   8.57211
 205                   -0.02870   8.61434
 206                   -0.02871   8.65657
 207                   -0.02872   8.69881
 208                   -0.02874   8.74104
 209                   -0.02875   8.78327
 210                   -0.02876   8.82550
 211                   -0.02877   8.86773
 212                   -0.02878   8.90996
 213                   -0.02879   8.95220
 214                   -0.02880   8.99443
 215                   -0.02881   9.03666
 216                   -0.02882   9.07889
 217                   -0.02883   9.12112
 218                   -0.02884   9.16335
 219                   -0.02884   9.20558
 220                   -0.02885   9.24782
 221                   -0.02886   9.29005
 222                   -0.02887   9.33228
 223                   -0.02887   9.37451
 224                   -0.02888   9.41674
 225                   -0.02889   9.45897
 226                   -0.02890   9.50120
 227                   -0.02890   9.54344
 228                   -0.02891   9.58567
 --------------------------------------------------------------------------
 
 Total number of points:                  227
 Total number of gradient calculations:   228
 Total number of Hessian calculations:     46
 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
 Leave Link  123 at Wed Jan  9 16:40:41 2019, MaxMem=  2621440000 cpu:         0.3
