Jump to content

Rep:Mod:00636773OrganicResults

From ChemWiki

Cyclopentadiene Dimerisation

1

Property: 1 Convergence:
File Name: CYCLOPENTADIENE: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000020     0.000060     YES
 RMS     Displacement     0.000004     0.000040     YES
 Predicted change in Energy=-7.435240D-11
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -194.11069027 a.u.
RMS Gradient Norm: 0.00000192 a.u.
Imaginary Freq: 0
Dipole Moment: 0.4523 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds.

2

Property: 2 Convergence:
File Name: DimerExo: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000038     0.000060     YES
 RMS     Displacement     0.000008     0.000040     YES
 Predicted change in Energy=-8.634936D-11
 Optimization completed.
    -- Stationary point found.
File Type: .fch
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(D,P)
Charge: 0
Spin: Singlet
Total Energy: -388.18572928 a.u.
RMS Gradient Norm: 0.00000485 a.u.
Imaginary Freq:
Dipole Moment: 0.4002 Debye
Point Group:
Job cpu time:

3a

Property: 3a Convergence:
File Name: 3a: "| rowspan=""13"" | 
         Item               Value     Threshold  Converged?
 Maximum Force            0.000014     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000373     0.001800     YES
 RMS     Displacement     0.000139     0.001200     YES
 Predicted change in Energy=-5.720046D-09
 Optimization completed.
    -- Stationary point found.
"
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -388.19020681 a.u.
RMS Gradient Norm: 0.00000392 a.u.
Imaginary Freq: 1
Dipole Moment: 0.4329 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 7 minutes 27.0 seconds.

4

Property: 4 Convergence:
File Name: 4: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000010     0.000060     YES
 RMS     Displacement     0.000002     0.000040     YES
 Predicted change in Energy=-8.605314D-12
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -388.24777827 a.u.
RMS Gradient Norm: 0.00000348 a.u.
Imaginary Freq: 0
Dipole Moment: 0.2391 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 23 minutes 4.7 seconds.

5

Property: 5 Convergence:
File Name: 5: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000045     0.000060     YES
 RMS     Displacement     0.000008     0.000040     YES
 Predicted change in Energy=-1.502441D-10
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -388.24602159 a.u.
RMS Gradient Norm: 0.00000286 a.u.
Imaginary Freq: 0
Dipole Moment: 0.1800 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 27 minutes 56.6 seconds.

6

Property: 6 Convergence:
File Name: HYDROGEN: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000000     0.000060     YES
 RMS     Displacement     0.000001     0.000040     YES
 Predicted change in Energy=-1.154038D-13
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -1.17853934 a.u.
RMS Gradient Norm: 0.00000017 a.u.
Imaginary Freq: 0
Dipole Moment: 0.0000 Debye
Point Group: D*H
Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds.

7

Property: 7 Convergence:
File Name: 7: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000029     0.000060     YES
 RMS     Displacement     0.000008     0.000040     YES
 Predicted change in Energy=-5.958562D-11
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -389.49238672 a.u.
RMS Gradient Norm: 0.00000511 a.u.
Imaginary Freq: 0
Dipole Moment: 0.1040 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 27 minutes 10.8 seconds.

8

Property: 8 Convergence:
File Name: 8: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000019     0.000060     YES
 RMS     Displacement     0.000004     0.000040     YES
 Predicted change in Energy=-2.657651D-11
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -389.47624540 a.u.
RMS Gradient Norm: 0.00000119 a.u.
Imaginary Freq: 0
Dipole Moment: 0.3380 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 27 minutes 27.4 seconds.

9

Property: 9 Convergence:
File Name: 9: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000010     0.000060     YES
 RMS     Displacement     0.000002     0.000040     YES
 Predicted change in Energy=-1.440967D-11
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -389.48858582 a.u.
RMS Gradient Norm: 0.00000206 a.u.
Imaginary Freq: 0
Dipole Moment: 0.1533 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 27 minutes 49.7 seconds.

10

Property: 10 Convergence:
File Name: 10: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000055     0.000060     YES
 RMS     Displacement     0.000011     0.000040     YES
 Predicted change in Energy=-2.462080D-10
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -389.47623236 a.u.
RMS Gradient Norm: 0.00000724 a.u.
Imaginary Freq: 0
Dipole Moment: 0.1959 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 33 minutes 18.3 seconds.

11

Property: 11 Convergence:
File Name: 11: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000042     0.000060     YES
 RMS     Displacement     0.000009     0.000040     YES
 Predicted change in Energy=-2.684920D-10
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -390.72080837 a.u.
RMS Gradient Norm: 0.00000274 a.u.
Imaginary Freq: 0
Dipole Moment: 0.0649 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 31 minutes 51.2 seconds.

12

Property: 12 Convergence:
File Name: 12: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000033     0.000060     YES
 RMS     Displacement     0.000004     0.000040     YES
 Predicted change in Energy=-8.064721D-11
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -390.71832281 a.u.
RMS Gradient Norm: 0.00000093 a.u.
Imaginary Freq: 0
Dipole Moment: 0.0897 Debye
Point Group: C1
Job cpu time: 0 days 0 hours 33 minutes 1.9 seconds.

Taxol Intermediate A

Property: IntermediateA Convergence:
File Name: Intermediate631G: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000035     0.000060     YES
 RMS     Displacement     0.000007     0.000040     YES
 Predicted change in Energy=-5.077764D-11
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FOPT
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -738.70264776 a.u.
RMS Gradient Norm: 0.00000389 a.u.
Imaginary Freq:
Dipole Moment: 2.6014 Debye
Point Group: C1
Job cpu time: 0 days 3 hours 42 minutes 28.0 seconds.

Taxol Intermediate B

Property: IntermediateA Convergence:
File Name: Intermediate631GB: 
Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000029     0.000060     YES
 RMS     Displacement     0.000005     0.000040     YES
 Predicted change in Energy=-1.965094D-11
 Optimization completed.
    -- Stationary point found.
File Type: .log
Calculation Type: FREQ
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Charge: 0
Spin: Singlet
E(RB3LYP): -738.69606604 a.u.
RMS Gradient Norm: 0.00000346 a.u.
Imaginary Freq: 0
Dipole Moment: 2.1343 Debye
Point Group: C1
Job cpu time: 0 days 3 hours 40 minutes 17.0 seconds.

Dihydronaphthalene/Shi Epoxidation Transition States

Property: DHN_RS_TS1 DHN_RS_TS2 DHN_RS_TS3 DHN_RS_TS4
File Name: log1: logfile2: logfile3: logfile4:
File Type: .log .log .log .log
Calculation Type: FREQ FREQ FREQ FREQ
Calculation Method: RwB97XD RwB97XD RwB97XD RwB97XD
Basis Set: 6-311G(d,p) 6-311G(d,p) 6-311G(d,p) 6-311G(d,p)
Charge: 0 0 0 0
Spin: Singlet Singlet Singlet Singlet
E(RwB97XD): -1381.54381947 a.u. -1381.54726010 a.u. -1381.55620400 a.u. -1381.54990117 a.u.
RMS Gradient Norm: 0.00000174 a.u. 0.00000101 a.u. 0.00000257 a.u. 0.00000148 a.u.
Imaginary Freq: 1 1 1 1
Dipole Moment: 7.3569 Debye 5.4216 Debye 6.6586 Debye 9.2080 Debye
Point Group: C1 C1 C1 C1
Job cpu time: 18 days 21 hours 26 minutes 39.0 seconds. 5 days 22 hours 12 minutes 41.5 seconds. 6 days 0 hours 49 minutes 58.6 seconds. 1 days 15 hours 29 minutes 24.1 seconds.
Property: DHN_SR_TS1 DHN_SR_TS2 DHN_SR_TS3 DHN_SR_TS4
File Name: logfile1: logfile2: logfile3: logfile4:
File Type: .log .log .log .log
Calculation Type: FREQ FREQ FREQ FREQ
Calculation Method: RwB97XD RwB97XD RwB97XD RwB97XD
Basis Set: 6-311G(d,p) 6-311G(d,p) 6-311G(d,p) 6-311G(d,p)
Charge: 0 0 0 0
Spin: Singlet Singlet Singlet Singlet
E(RwB97XD): -1381.55280118 a.u. -1381.53607543 a.u. -1381.54761301 a.u. -1381.55813219 a.u.
RMS Gradient Norm: 0.00000133 a.u. 0.00000163 a.u. 0.00000181 a.u. 0.00087367 a.u.
Imaginary Freq: 1 1 1 1
Dipole Moment: 5.1172 Debye 8.4884 Debye 9.2002 Debye 7.3473 Debye
Point Group: C1 C1 C1 C1
Job cpu time: 1 days 10 hours 31 minutes 39.1 seconds. 1 days 14 hours 4 minutes 59.3 seconds. 1 days 15 hours 19 minutes 0.9 seconds. 1 days 13 hours 35 minutes 32.5 seconds.
Retrieved from "https://chemwiki.ch.ic.ac.uk/index.php?title=Rep:Mod:00636773OrganicResults&oldid=815743"