Reaction Viewer
For a reaction defined in a chemical database, examine its stoichiometric, structural, and benchmark information, as well as additional published computational data.
Reaction Information
| S22-14 | |||
|---|---|---|---|
| Index | 14 | ||
| Description | DD-7 Indole-Benzene Complex Stack, C1 | ||
| Class | dd, default, mxdd, mxddpp, neutral | ||
| Reagent | S22-14-dimer | S22-14-monoA-unCP | S22-14-monoB-unCP |
 |
 |
 |
|
| Stoichiometry | 1 | -1 | -1 |
| Natom | 28 | 12 | 16 |
| Charge | 0 | 0 | 0 |
| Multiplicity | 1 | 1 | 1 |
Interactive Molecule
Format Geometry
S22-14-dimer for Psi4
molecule mol {
units Angstrom
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
--
0 1
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
units Angstrom
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
--
0 1
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
No warranty of fitness for a particular purpose.
S22-14-monoA-unCP for Psi4
molecule mol {
units Angstrom
0 1
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
}
units Angstrom
0 1
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
}
No warranty of fitness for a particular purpose.
S22-14-monoB-unCP for Psi4
molecule mol {
units Angstrom
0 1
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
}
units Angstrom
0 1
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
}
No warranty of fitness for a particular purpose.
S22-14-monoA-CP for Psi4
molecule mol {
units Angstrom
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
--
0 1
Gh(H) -2.941835875574 0.895439773322 2.223880147370
Gh(C) -2.022138575574 0.425910373322 1.901329647370
Gh(C) -0.815012975574 1.074101673322 2.106672947370
Gh(H) -0.785224075574 2.044437573322 2.585583347370
Gh(C) 0.370357424426 0.449341573322 1.684720547370
Gh(C) 1.750790724426 0.803949873322 1.719375147370
Gh(H) 2.186939624426 1.699884473322 2.127565047370
Gh(C) 2.445064724426 -0.231017826678 1.135306047370
Gh(N) 1.564575024426 -1.213724826678 0.755513147370
Gh(C) 0.286050224426 -0.826892226678 1.061849947370
Gh(C) -0.928537875574 -1.485255726678 0.860668447370
Gh(H) -0.972991175574 -2.455428326678 0.383376047370
Gh(C) -2.079355975574 -0.841710426678 1.287619047370
Gh(H) -3.039068575574 -1.320328226678 1.146814747370
Gh(H) 1.807502924426 -2.036639926678 0.233278547370
Gh(H) 3.502808224426 -0.348478026678 0.969498047370
}
units Angstrom
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
--
0 1
Gh(H) -2.941835875574 0.895439773322 2.223880147370
Gh(C) -2.022138575574 0.425910373322 1.901329647370
Gh(C) -0.815012975574 1.074101673322 2.106672947370
Gh(H) -0.785224075574 2.044437573322 2.585583347370
Gh(C) 0.370357424426 0.449341573322 1.684720547370
Gh(C) 1.750790724426 0.803949873322 1.719375147370
Gh(H) 2.186939624426 1.699884473322 2.127565047370
Gh(C) 2.445064724426 -0.231017826678 1.135306047370
Gh(N) 1.564575024426 -1.213724826678 0.755513147370
Gh(C) 0.286050224426 -0.826892226678 1.061849947370
Gh(C) -0.928537875574 -1.485255726678 0.860668447370
Gh(H) -0.972991175574 -2.455428326678 0.383376047370
Gh(C) -2.079355975574 -0.841710426678 1.287619047370
Gh(H) -3.039068575574 -1.320328226678 1.146814747370
Gh(H) 1.807502924426 -2.036639926678 0.233278547370
Gh(H) 3.502808224426 -0.348478026678 0.969498047370
}
No warranty of fitness for a particular purpose.
S22-14-monoB-CP for Psi4
molecule mol {
units Angstrom
0 1
Gh(C) -0.021145375574 1.531917873322 -1.363959752630
Gh(C) -1.274750575574 0.974159373322 -1.607434952630
Gh(C) -1.378376675574 -0.225641726678 -2.308440652630
Gh(C) -0.229013775574 -0.866348926678 -2.768819652630
Gh(C) 1.024717024426 -0.303460726678 -2.531266252630
Gh(C) 1.128928424426 0.896735073322 -1.830008252630
Gh(H) 0.060002824426 2.456619073322 -0.809420952630
Gh(H) -2.165171375574 1.465508473322 -1.240592852630
Gh(H) -2.351044675574 -0.661555826678 -2.492695052630
Gh(H) -0.310413075574 -1.795519826678 -3.317295652630
Gh(H) 1.916513524426 -0.794028126678 -2.899419452630
Gh(H) 2.099963524426 1.332732073322 -1.640067252630
--
0 1
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
units Angstrom
0 1
Gh(C) -0.021145375574 1.531917873322 -1.363959752630
Gh(C) -1.274750575574 0.974159373322 -1.607434952630
Gh(C) -1.378376675574 -0.225641726678 -2.308440652630
Gh(C) -0.229013775574 -0.866348926678 -2.768819652630
Gh(C) 1.024717024426 -0.303460726678 -2.531266252630
Gh(C) 1.128928424426 0.896735073322 -1.830008252630
Gh(H) 0.060002824426 2.456619073322 -0.809420952630
Gh(H) -2.165171375574 1.465508473322 -1.240592852630
Gh(H) -2.351044675574 -0.661555826678 -2.492695052630
Gh(H) -0.310413075574 -1.795519826678 -3.317295652630
Gh(H) 1.916513524426 -0.794028126678 -2.899419452630
Gh(H) 2.099963524426 1.332732073322 -1.640067252630
--
0 1
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
No warranty of fitness for a particular purpose.
S22-14-dimer for XYZ
28
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
No warranty of fitness for a particular purpose.
S22-14-monoA-unCP for XYZ
12
0 1
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
0 1
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
No warranty of fitness for a particular purpose.
S22-14-monoB-unCP for XYZ
16
0 1
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
0 1
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
No warranty of fitness for a particular purpose.
S22-14-monoA-CP for XYZ
28
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
Gh -2.941835875574 0.895439773322 2.223880147370
Gh -2.022138575574 0.425910373322 1.901329647370
Gh -0.815012975574 1.074101673322 2.106672947370
Gh -0.785224075574 2.044437573322 2.585583347370
Gh 0.370357424426 0.449341573322 1.684720547370
Gh 1.750790724426 0.803949873322 1.719375147370
Gh 2.186939624426 1.699884473322 2.127565047370
Gh 2.445064724426 -0.231017826678 1.135306047370
Gh 1.564575024426 -1.213724826678 0.755513147370
Gh 0.286050224426 -0.826892226678 1.061849947370
Gh -0.928537875574 -1.485255726678 0.860668447370
Gh -0.972991175574 -2.455428326678 0.383376047370
Gh -2.079355975574 -0.841710426678 1.287619047370
Gh -3.039068575574 -1.320328226678 1.146814747370
Gh 1.807502924426 -2.036639926678 0.233278547370
Gh 3.502808224426 -0.348478026678 0.969498047370
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
Gh -2.941835875574 0.895439773322 2.223880147370
Gh -2.022138575574 0.425910373322 1.901329647370
Gh -0.815012975574 1.074101673322 2.106672947370
Gh -0.785224075574 2.044437573322 2.585583347370
Gh 0.370357424426 0.449341573322 1.684720547370
Gh 1.750790724426 0.803949873322 1.719375147370
Gh 2.186939624426 1.699884473322 2.127565047370
Gh 2.445064724426 -0.231017826678 1.135306047370
Gh 1.564575024426 -1.213724826678 0.755513147370
Gh 0.286050224426 -0.826892226678 1.061849947370
Gh -0.928537875574 -1.485255726678 0.860668447370
Gh -0.972991175574 -2.455428326678 0.383376047370
Gh -2.079355975574 -0.841710426678 1.287619047370
Gh -3.039068575574 -1.320328226678 1.146814747370
Gh 1.807502924426 -2.036639926678 0.233278547370
Gh 3.502808224426 -0.348478026678 0.969498047370
No warranty of fitness for a particular purpose.
S22-14-monoB-CP for XYZ
28
0 1
Gh -0.021145375574 1.531917873322 -1.363959752630
Gh -1.274750575574 0.974159373322 -1.607434952630
Gh -1.378376675574 -0.225641726678 -2.308440652630
Gh -0.229013775574 -0.866348926678 -2.768819652630
Gh 1.024717024426 -0.303460726678 -2.531266252630
Gh 1.128928424426 0.896735073322 -1.830008252630
Gh 0.060002824426 2.456619073322 -0.809420952630
Gh -2.165171375574 1.465508473322 -1.240592852630
Gh -2.351044675574 -0.661555826678 -2.492695052630
Gh -0.310413075574 -1.795519826678 -3.317295652630
Gh 1.916513524426 -0.794028126678 -2.899419452630
Gh 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
0 1
Gh -0.021145375574 1.531917873322 -1.363959752630
Gh -1.274750575574 0.974159373322 -1.607434952630
Gh -1.378376675574 -0.225641726678 -2.308440652630
Gh -0.229013775574 -0.866348926678 -2.768819652630
Gh 1.024717024426 -0.303460726678 -2.531266252630
Gh 1.128928424426 0.896735073322 -1.830008252630
Gh 0.060002824426 2.456619073322 -0.809420952630
Gh -2.165171375574 1.465508473322 -1.240592852630
Gh -2.351044675574 -0.661555826678 -2.492695052630
Gh -0.310413075574 -1.795519826678 -3.317295652630
Gh 1.916513524426 -0.794028126678 -2.899419452630
Gh 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
No warranty of fitness for a particular purpose.
S22-14-dimer for Q-Chem
0 1
--
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
--
0 1
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
No warranty of fitness for a particular purpose.
S22-14-monoA-unCP for Q-Chem
0 1
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
No warranty of fitness for a particular purpose.
S22-14-monoB-unCP for Q-Chem
0 1
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
No warranty of fitness for a particular purpose.
S22-14-monoA-CP for Q-Chem
0 1
--
0 1
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
--
0 1
@H -2.941835875574 0.895439773322 2.223880147370
@C -2.022138575574 0.425910373322 1.901329647370
@C -0.815012975574 1.074101673322 2.106672947370
@H -0.785224075574 2.044437573322 2.585583347370
@C 0.370357424426 0.449341573322 1.684720547370
@C 1.750790724426 0.803949873322 1.719375147370
@H 2.186939624426 1.699884473322 2.127565047370
@C 2.445064724426 -0.231017826678 1.135306047370
@N 1.564575024426 -1.213724826678 0.755513147370
@C 0.286050224426 -0.826892226678 1.061849947370
@C -0.928537875574 -1.485255726678 0.860668447370
@H -0.972991175574 -2.455428326678 0.383376047370
@C -2.079355975574 -0.841710426678 1.287619047370
@H -3.039068575574 -1.320328226678 1.146814747370
@H 1.807502924426 -2.036639926678 0.233278547370
@H 3.502808224426 -0.348478026678 0.969498047370
No warranty of fitness for a particular purpose.
S22-14-monoB-CP for Q-Chem
0 1
--
0 1
@C -0.021145375574 1.531917873322 -1.363959752630
@C -1.274750575574 0.974159373322 -1.607434952630
@C -1.378376675574 -0.225641726678 -2.308440652630
@C -0.229013775574 -0.866348926678 -2.768819652630
@C 1.024717024426 -0.303460726678 -2.531266252630
@C 1.128928424426 0.896735073322 -1.830008252630
@H 0.060002824426 2.456619073322 -0.809420952630
@H -2.165171375574 1.465508473322 -1.240592852630
@H -2.351044675574 -0.661555826678 -2.492695052630
@H -0.310413075574 -1.795519826678 -3.317295652630
@H 1.916513524426 -0.794028126678 -2.899419452630
@H 2.099963524426 1.332732073322 -1.640067252630
--
0 1
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
No warranty of fitness for a particular purpose.
S22-14-dimer for Molpro
angstrom
geometry={
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SET,CHARGE=0
SET,SPIN=0
geometry={
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C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
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H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
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H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-14-monoA-unCP for Molpro
angstrom
geometry={
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
}
SET,CHARGE=0
SET,SPIN=0
geometry={
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-14-monoB-unCP for Molpro
angstrom
geometry={
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
}
SET,CHARGE=0
SET,SPIN=0
geometry={
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
}
SET,CHARGE=0
SET,SPIN=0
No warranty of fitness for a particular purpose.
S22-14-monoA-CP for Molpro
angstrom
geometry={
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
SET,CHARGE=0
SET,SPIN=0
dummy,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28
geometry={
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
SET,CHARGE=0
SET,SPIN=0
dummy,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28
No warranty of fitness for a particular purpose.
S22-14-monoB-CP for Molpro
angstrom
geometry={
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12
geometry={
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
}
SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3,4,5,6,7,8,9,10,11,12
No warranty of fitness for a particular purpose.
S22-14-dimer for Cfour
auto-generated by qcdb from molecule
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-14-monoA-unCP for Cfour
auto-generated by qcdb from molecule
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C 0.103801347042 1.197404269543 0.704227042928
C -1.149803852958 0.639645769543 0.460751842928
C -1.253429952958 -0.560155330457 -0.240253857072
C -0.104067052958 -1.200862530457 -0.700632857072
C 1.149663747042 -0.637974330457 -0.463079457072
C 1.253875147042 0.562221469543 0.238178542928
H 0.184949547042 2.122105469543 1.258765842928
H -2.040224652958 1.130994869543 0.827593942928
H -2.226097952958 -0.996069430457 -0.424508257072
H -0.185466352958 -2.130033430457 -1.249108857072
H 2.041460247042 -1.128541730457 -0.831232657072
H 2.224910247042 0.998218469543 0.428119542928
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-14-monoB-unCP for Cfour
auto-generated by qcdb from molecule
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
H -3.025142639717 1.118472801391 0.844940820495
C -2.105445339717 0.648943401391 0.522390320495
C -0.898319739717 1.297134701391 0.727733620495
H -0.868530839717 2.267470601391 1.206644020495
C 0.287050660283 0.672374601391 0.305781220495
C 1.667483960283 1.026982901391 0.340435820495
H 2.103632860283 1.922917501391 0.748625720495
C 2.361757960283 -0.007984798609 -0.243633279505
N 1.481268260283 -0.990691798609 -0.623426179505
C 0.202743460283 -0.603859198609 -0.317089379505
C -1.011844639717 -1.262222698609 -0.518270879505
H -1.056297939717 -2.232395298609 -0.995563279505
C -2.162662739717 -0.618677398609 -0.091320279505
H -3.122375339717 -1.097295198609 -0.232124579505
H 1.724196160283 -1.813606898609 -1.145660779505
H 3.419501460283 -0.125444998609 -0.409441279505
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-14-monoA-CP for Cfour
auto-generated by qcdb from molecule
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
GH -2.941835875574 0.895439773322 2.223880147370
GH -2.022138575574 0.425910373322 1.901329647370
GH -0.815012975574 1.074101673322 2.106672947370
GH -0.785224075574 2.044437573322 2.585583347370
GH 0.370357424426 0.449341573322 1.684720547370
GH 1.750790724426 0.803949873322 1.719375147370
GH 2.186939624426 1.699884473322 2.127565047370
GH 2.445064724426 -0.231017826678 1.135306047370
GH 1.564575024426 -1.213724826678 0.755513147370
GH 0.286050224426 -0.826892226678 1.061849947370
GH -0.928537875574 -1.485255726678 0.860668447370
GH -0.972991175574 -2.455428326678 0.383376047370
GH -2.079355975574 -0.841710426678 1.287619047370
GH -3.039068575574 -1.320328226678 1.146814747370
GH 1.807502924426 -2.036639926678 0.233278547370
GH 3.502808224426 -0.348478026678 0.969498047370
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
C -0.021145375574 1.531917873322 -1.363959752630
C -1.274750575574 0.974159373322 -1.607434952630
C -1.378376675574 -0.225641726678 -2.308440652630
C -0.229013775574 -0.866348926678 -2.768819652630
C 1.024717024426 -0.303460726678 -2.531266252630
C 1.128928424426 0.896735073322 -1.830008252630
H 0.060002824426 2.456619073322 -0.809420952630
H -2.165171375574 1.465508473322 -1.240592852630
H -2.351044675574 -0.661555826678 -2.492695052630
H -0.310413075574 -1.795519826678 -3.317295652630
H 1.916513524426 -0.794028126678 -2.899419452630
H 2.099963524426 1.332732073322 -1.640067252630
GH -2.941835875574 0.895439773322 2.223880147370
GH -2.022138575574 0.425910373322 1.901329647370
GH -0.815012975574 1.074101673322 2.106672947370
GH -0.785224075574 2.044437573322 2.585583347370
GH 0.370357424426 0.449341573322 1.684720547370
GH 1.750790724426 0.803949873322 1.719375147370
GH 2.186939624426 1.699884473322 2.127565047370
GH 2.445064724426 -0.231017826678 1.135306047370
GH 1.564575024426 -1.213724826678 0.755513147370
GH 0.286050224426 -0.826892226678 1.061849947370
GH -0.928537875574 -1.485255726678 0.860668447370
GH -0.972991175574 -2.455428326678 0.383376047370
GH -2.079355975574 -0.841710426678 1.287619047370
GH -3.039068575574 -1.320328226678 1.146814747370
GH 1.807502924426 -2.036639926678 0.233278547370
GH 3.502808224426 -0.348478026678 0.969498047370
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-14-monoB-CP for Cfour
auto-generated by qcdb from molecule
GH -0.021145375574 1.531917873322 -1.363959752630
GH -1.274750575574 0.974159373322 -1.607434952630
GH -1.378376675574 -0.225641726678 -2.308440652630
GH -0.229013775574 -0.866348926678 -2.768819652630
GH 1.024717024426 -0.303460726678 -2.531266252630
GH 1.128928424426 0.896735073322 -1.830008252630
GH 0.060002824426 2.456619073322 -0.809420952630
GH -2.165171375574 1.465508473322 -1.240592852630
GH -2.351044675574 -0.661555826678 -2.492695052630
GH -0.310413075574 -1.795519826678 -3.317295652630
GH 1.916513524426 -0.794028126678 -2.899419452630
GH 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
GH -0.021145375574 1.531917873322 -1.363959752630
GH -1.274750575574 0.974159373322 -1.607434952630
GH -1.378376675574 -0.225641726678 -2.308440652630
GH -0.229013775574 -0.866348926678 -2.768819652630
GH 1.024717024426 -0.303460726678 -2.531266252630
GH 1.128928424426 0.896735073322 -1.830008252630
GH 0.060002824426 2.456619073322 -0.809420952630
GH -2.165171375574 1.465508473322 -1.240592852630
GH -2.351044675574 -0.661555826678 -2.492695052630
GH -0.310413075574 -1.795519826678 -3.317295652630
GH 1.916513524426 -0.794028126678 -2.899419452630
GH 2.099963524426 1.332732073322 -1.640067252630
H -2.941835875574 0.895439773322 2.223880147370
C -2.022138575574 0.425910373322 1.901329647370
C -0.815012975574 1.074101673322 2.106672947370
H -0.785224075574 2.044437573322 2.585583347370
C 0.370357424426 0.449341573322 1.684720547370
C 1.750790724426 0.803949873322 1.719375147370
H 2.186939624426 1.699884473322 2.127565047370
C 2.445064724426 -0.231017826678 1.135306047370
N 1.564575024426 -1.213724826678 0.755513147370
C 0.286050224426 -0.826892226678 1.061849947370
C -0.928537875574 -1.485255726678 0.860668447370
H -0.972991175574 -2.455428326678 0.383376047370
C -2.079355975574 -0.841710426678 1.287619047370
H -3.039068575574 -1.320328226678 1.146814747370
H 1.807502924426 -2.036639926678 0.233278547370
H 3.502808224426 -0.348478026678 0.969498047370
*CFOUR(CHARGE=0,UNITS=ANGSTROM,MULTIPLICITY=1,COORDINATES=CARTESIAN,
No warranty of fitness for a particular purpose.
S22-14-dimer for NumPy
array([[ 6. , -0.02114538, 1.53191787, -1.36395975],
[ 6. , -1.27475058, 0.97415937, -1.60743495],
[ 6. , -1.37837668, -0.22564173, -2.30844065],
[ 6. , -0.22901378, -0.86634893, -2.76881965],
[ 6. , 1.02471702, -0.30346073, -2.53126625],
[ 6. , 1.12892842, 0.89673507, -1.83000825],
[ 1. , 0.06000282, 2.45661907, -0.80942095],
[ 1. , -2.16517138, 1.46550847, -1.24059285],
[ 1. , -2.35104468, -0.66155583, -2.49269505],
[ 1. , -0.31041308, -1.79551983, -3.31729565],
[ 1. , 1.91651352, -0.79402813, -2.89941945],
[ 1. , 2.09996352, 1.33273207, -1.64006725],
[ 1. , -2.94183588, 0.89543977, 2.22388015],
[ 6. , -2.02213858, 0.42591037, 1.90132965],
[ 6. , -0.81501298, 1.07410167, 2.10667295],
[ 1. , -0.78522408, 2.04443757, 2.58558335],
[ 6. , 0.37035742, 0.44934157, 1.68472055],
[ 6. , 1.75079072, 0.80394987, 1.71937515],
[ 1. , 2.18693962, 1.69988447, 2.12756505],
[ 6. , 2.44506472, -0.23101783, 1.13530605],
[ 7. , 1.56457502, -1.21372483, 0.75551315],
[ 6. , 0.28605022, -0.82689223, 1.06184995],
[ 6. , -0.92853788, -1.48525573, 0.86066845],
[ 1. , -0.97299118, -2.45542833, 0.38337605],
[ 6. , -2.07935598, -0.84171043, 1.28761905],
[ 1. , -3.03906858, -1.32032823, 1.14681475],
[ 1. , 1.80750292, -2.03663993, 0.23327855],
[ 1. , 3.50280822, -0.34847803, 0.96949805]])
[ 6. , -1.27475058, 0.97415937, -1.60743495],
[ 6. , -1.37837668, -0.22564173, -2.30844065],
[ 6. , -0.22901378, -0.86634893, -2.76881965],
[ 6. , 1.02471702, -0.30346073, -2.53126625],
[ 6. , 1.12892842, 0.89673507, -1.83000825],
[ 1. , 0.06000282, 2.45661907, -0.80942095],
[ 1. , -2.16517138, 1.46550847, -1.24059285],
[ 1. , -2.35104468, -0.66155583, -2.49269505],
[ 1. , -0.31041308, -1.79551983, -3.31729565],
[ 1. , 1.91651352, -0.79402813, -2.89941945],
[ 1. , 2.09996352, 1.33273207, -1.64006725],
[ 1. , -2.94183588, 0.89543977, 2.22388015],
[ 6. , -2.02213858, 0.42591037, 1.90132965],
[ 6. , -0.81501298, 1.07410167, 2.10667295],
[ 1. , -0.78522408, 2.04443757, 2.58558335],
[ 6. , 0.37035742, 0.44934157, 1.68472055],
[ 6. , 1.75079072, 0.80394987, 1.71937515],
[ 1. , 2.18693962, 1.69988447, 2.12756505],
[ 6. , 2.44506472, -0.23101783, 1.13530605],
[ 7. , 1.56457502, -1.21372483, 0.75551315],
[ 6. , 0.28605022, -0.82689223, 1.06184995],
[ 6. , -0.92853788, -1.48525573, 0.86066845],
[ 1. , -0.97299118, -2.45542833, 0.38337605],
[ 6. , -2.07935598, -0.84171043, 1.28761905],
[ 1. , -3.03906858, -1.32032823, 1.14681475],
[ 1. , 1.80750292, -2.03663993, 0.23327855],
[ 1. , 3.50280822, -0.34847803, 0.96949805]])
No warranty of fitness for a particular purpose.
S22-14-monoA-unCP for NumPy
array([[ 6. , 0.10380135, 1.19740427, 0.70422704],
[ 6. , -1.14980385, 0.63964577, 0.46075184],
[ 6. , -1.25342995, -0.56015533, -0.24025386],
[ 6. , -0.10406705, -1.20086253, -0.70063286],
[ 6. , 1.14966375, -0.63797433, -0.46307946],
[ 6. , 1.25387515, 0.56222147, 0.23817854],
[ 1. , 0.18494955, 2.12210547, 1.25876584],
[ 1. , -2.04022465, 1.13099487, 0.82759394],
[ 1. , -2.22609795, -0.99606943, -0.42450826],
[ 1. , -0.18546635, -2.13003343, -1.24910886],
[ 1. , 2.04146025, -1.12854173, -0.83123266],
[ 1. , 2.22491025, 0.99821847, 0.42811954]])
[ 6. , -1.14980385, 0.63964577, 0.46075184],
[ 6. , -1.25342995, -0.56015533, -0.24025386],
[ 6. , -0.10406705, -1.20086253, -0.70063286],
[ 6. , 1.14966375, -0.63797433, -0.46307946],
[ 6. , 1.25387515, 0.56222147, 0.23817854],
[ 1. , 0.18494955, 2.12210547, 1.25876584],
[ 1. , -2.04022465, 1.13099487, 0.82759394],
[ 1. , -2.22609795, -0.99606943, -0.42450826],
[ 1. , -0.18546635, -2.13003343, -1.24910886],
[ 1. , 2.04146025, -1.12854173, -0.83123266],
[ 1. , 2.22491025, 0.99821847, 0.42811954]])
No warranty of fitness for a particular purpose.
S22-14-monoB-unCP for NumPy
array([[ 1. , -3.02514264, 1.1184728 , 0.84494082],
[ 6. , -2.10544534, 0.6489434 , 0.52239032],
[ 6. , -0.89831974, 1.2971347 , 0.72773362],
[ 1. , -0.86853084, 2.2674706 , 1.20664402],
[ 6. , 0.28705066, 0.6723746 , 0.30578122],
[ 6. , 1.66748396, 1.0269829 , 0.34043582],
[ 1. , 2.10363286, 1.9229175 , 0.74862572],
[ 6. , 2.36175796, -0.0079848 , -0.24363328],
[ 7. , 1.48126826, -0.9906918 , -0.62342618],
[ 6. , 0.20274346, -0.6038592 , -0.31708938],
[ 6. , -1.01184464, -1.2622227 , -0.51827088],
[ 1. , -1.05629794, -2.2323953 , -0.99556328],
[ 6. , -2.16266274, -0.6186774 , -0.09132028],
[ 1. , -3.12237534, -1.0972952 , -0.23212458],
[ 1. , 1.72419616, -1.8136069 , -1.14566078],
[ 1. , 3.41950146, -0.125445 , -0.40944128]])
[ 6. , -2.10544534, 0.6489434 , 0.52239032],
[ 6. , -0.89831974, 1.2971347 , 0.72773362],
[ 1. , -0.86853084, 2.2674706 , 1.20664402],
[ 6. , 0.28705066, 0.6723746 , 0.30578122],
[ 6. , 1.66748396, 1.0269829 , 0.34043582],
[ 1. , 2.10363286, 1.9229175 , 0.74862572],
[ 6. , 2.36175796, -0.0079848 , -0.24363328],
[ 7. , 1.48126826, -0.9906918 , -0.62342618],
[ 6. , 0.20274346, -0.6038592 , -0.31708938],
[ 6. , -1.01184464, -1.2622227 , -0.51827088],
[ 1. , -1.05629794, -2.2323953 , -0.99556328],
[ 6. , -2.16266274, -0.6186774 , -0.09132028],
[ 1. , -3.12237534, -1.0972952 , -0.23212458],
[ 1. , 1.72419616, -1.8136069 , -1.14566078],
[ 1. , 3.41950146, -0.125445 , -0.40944128]])
No warranty of fitness for a particular purpose.
S22-14-monoA-CP for NumPy
array([[ 6. , -0.02114538, 1.53191787, -1.36395975],
[ 6. , -1.27475058, 0.97415937, -1.60743495],
[ 6. , -1.37837668, -0.22564173, -2.30844065],
[ 6. , -0.22901378, -0.86634893, -2.76881965],
[ 6. , 1.02471702, -0.30346073, -2.53126625],
[ 6. , 1.12892842, 0.89673507, -1.83000825],
[ 1. , 0.06000282, 2.45661907, -0.80942095],
[ 1. , -2.16517138, 1.46550847, -1.24059285],
[ 1. , -2.35104468, -0.66155583, -2.49269505],
[ 1. , -0.31041308, -1.79551983, -3.31729565],
[ 1. , 1.91651352, -0.79402813, -2.89941945],
[ 1. , 2.09996352, 1.33273207, -1.64006725],
[ 0. , -2.94183588, 0.89543977, 2.22388015],
[ 0. , -2.02213858, 0.42591037, 1.90132965],
[ 0. , -0.81501298, 1.07410167, 2.10667295],
[ 0. , -0.78522408, 2.04443757, 2.58558335],
[ 0. , 0.37035742, 0.44934157, 1.68472055],
[ 0. , 1.75079072, 0.80394987, 1.71937515],
[ 0. , 2.18693962, 1.69988447, 2.12756505],
[ 0. , 2.44506472, -0.23101783, 1.13530605],
[ 0. , 1.56457502, -1.21372483, 0.75551315],
[ 0. , 0.28605022, -0.82689223, 1.06184995],
[ 0. , -0.92853788, -1.48525573, 0.86066845],
[ 0. , -0.97299118, -2.45542833, 0.38337605],
[ 0. , -2.07935598, -0.84171043, 1.28761905],
[ 0. , -3.03906858, -1.32032823, 1.14681475],
[ 0. , 1.80750292, -2.03663993, 0.23327855],
[ 0. , 3.50280822, -0.34847803, 0.96949805]])
[ 6. , -1.27475058, 0.97415937, -1.60743495],
[ 6. , -1.37837668, -0.22564173, -2.30844065],
[ 6. , -0.22901378, -0.86634893, -2.76881965],
[ 6. , 1.02471702, -0.30346073, -2.53126625],
[ 6. , 1.12892842, 0.89673507, -1.83000825],
[ 1. , 0.06000282, 2.45661907, -0.80942095],
[ 1. , -2.16517138, 1.46550847, -1.24059285],
[ 1. , -2.35104468, -0.66155583, -2.49269505],
[ 1. , -0.31041308, -1.79551983, -3.31729565],
[ 1. , 1.91651352, -0.79402813, -2.89941945],
[ 1. , 2.09996352, 1.33273207, -1.64006725],
[ 0. , -2.94183588, 0.89543977, 2.22388015],
[ 0. , -2.02213858, 0.42591037, 1.90132965],
[ 0. , -0.81501298, 1.07410167, 2.10667295],
[ 0. , -0.78522408, 2.04443757, 2.58558335],
[ 0. , 0.37035742, 0.44934157, 1.68472055],
[ 0. , 1.75079072, 0.80394987, 1.71937515],
[ 0. , 2.18693962, 1.69988447, 2.12756505],
[ 0. , 2.44506472, -0.23101783, 1.13530605],
[ 0. , 1.56457502, -1.21372483, 0.75551315],
[ 0. , 0.28605022, -0.82689223, 1.06184995],
[ 0. , -0.92853788, -1.48525573, 0.86066845],
[ 0. , -0.97299118, -2.45542833, 0.38337605],
[ 0. , -2.07935598, -0.84171043, 1.28761905],
[ 0. , -3.03906858, -1.32032823, 1.14681475],
[ 0. , 1.80750292, -2.03663993, 0.23327855],
[ 0. , 3.50280822, -0.34847803, 0.96949805]])
No warranty of fitness for a particular purpose.
S22-14-monoB-CP for NumPy
array([[ 0. , -0.02114538, 1.53191787, -1.36395975],
[ 0. , -1.27475058, 0.97415937, -1.60743495],
[ 0. , -1.37837668, -0.22564173, -2.30844065],
[ 0. , -0.22901378, -0.86634893, -2.76881965],
[ 0. , 1.02471702, -0.30346073, -2.53126625],
[ 0. , 1.12892842, 0.89673507, -1.83000825],
[ 0. , 0.06000282, 2.45661907, -0.80942095],
[ 0. , -2.16517138, 1.46550847, -1.24059285],
[ 0. , -2.35104468, -0.66155583, -2.49269505],
[ 0. , -0.31041308, -1.79551983, -3.31729565],
[ 0. , 1.91651352, -0.79402813, -2.89941945],
[ 0. , 2.09996352, 1.33273207, -1.64006725],
[ 1. , -2.94183588, 0.89543977, 2.22388015],
[ 6. , -2.02213858, 0.42591037, 1.90132965],
[ 6. , -0.81501298, 1.07410167, 2.10667295],
[ 1. , -0.78522408, 2.04443757, 2.58558335],
[ 6. , 0.37035742, 0.44934157, 1.68472055],
[ 6. , 1.75079072, 0.80394987, 1.71937515],
[ 1. , 2.18693962, 1.69988447, 2.12756505],
[ 6. , 2.44506472, -0.23101783, 1.13530605],
[ 7. , 1.56457502, -1.21372483, 0.75551315],
[ 6. , 0.28605022, -0.82689223, 1.06184995],
[ 6. , -0.92853788, -1.48525573, 0.86066845],
[ 1. , -0.97299118, -2.45542833, 0.38337605],
[ 6. , -2.07935598, -0.84171043, 1.28761905],
[ 1. , -3.03906858, -1.32032823, 1.14681475],
[ 1. , 1.80750292, -2.03663993, 0.23327855],
[ 1. , 3.50280822, -0.34847803, 0.96949805]])
[ 0. , -1.27475058, 0.97415937, -1.60743495],
[ 0. , -1.37837668, -0.22564173, -2.30844065],
[ 0. , -0.22901378, -0.86634893, -2.76881965],
[ 0. , 1.02471702, -0.30346073, -2.53126625],
[ 0. , 1.12892842, 0.89673507, -1.83000825],
[ 0. , 0.06000282, 2.45661907, -0.80942095],
[ 0. , -2.16517138, 1.46550847, -1.24059285],
[ 0. , -2.35104468, -0.66155583, -2.49269505],
[ 0. , -0.31041308, -1.79551983, -3.31729565],
[ 0. , 1.91651352, -0.79402813, -2.89941945],
[ 0. , 2.09996352, 1.33273207, -1.64006725],
[ 1. , -2.94183588, 0.89543977, 2.22388015],
[ 6. , -2.02213858, 0.42591037, 1.90132965],
[ 6. , -0.81501298, 1.07410167, 2.10667295],
[ 1. , -0.78522408, 2.04443757, 2.58558335],
[ 6. , 0.37035742, 0.44934157, 1.68472055],
[ 6. , 1.75079072, 0.80394987, 1.71937515],
[ 1. , 2.18693962, 1.69988447, 2.12756505],
[ 6. , 2.44506472, -0.23101783, 1.13530605],
[ 7. , 1.56457502, -1.21372483, 0.75551315],
[ 6. , 0.28605022, -0.82689223, 1.06184995],
[ 6. , -0.92853788, -1.48525573, 0.86066845],
[ 1. , -0.97299118, -2.45542833, 0.38337605],
[ 6. , -2.07935598, -0.84171043, 1.28761905],
[ 1. , -3.03906858, -1.32032823, 1.14681475],
[ 1. , 1.80750292, -2.03663993, 0.23327855],
[ 1. , 3.50280822, -0.34847803, 0.96949805]])
No warranty of fitness for a particular purpose.
SAPT Decomposition
SAPT data published and tabulated here use alpha=1 for exchange scaling, while the values immediately below use the newer standard alpha=0.
Physical Components
SAPT Benchmark
| SAPT2+3(CCD) / aug-cc-pVTZ | |
|---|---|
| kcal/mol | |
| Electrostatics | -4.3089 |
| Exchange | 13.3559 |
| Induction | -1.4810 |
| Dispersion | -11.8612 |
| Total | -4.2952 |
Model Chemistry Error Distribution
Instructions
Each model chemistry for which computational results are available for this reaction is plotted below as error in kcal/mol with respect to the benchmark value. Overbound are negative values on the left, and underbound are positive values on the right. Run the mouse over the graph to identify individual points.
