Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\psrwcyclohexadieneopt1.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- psrwcyclohexadieneopt1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.10482 0.7637 -1.26813 C 0.10482 -0.7637 -1.26813 C 0.06654 -1.45068 -0.10016 C -0.3001 -0.7097 1.19706 C 0.3001 0.7097 1.19706 C -0.06654 1.45068 -0.10016 H 0.26836 -1.28239 -2.18961 H -0.26836 1.28239 -2.18961 H -1.36689 -0.65063 1.25519 H 0.0774 -1.2401 2.04622 H -0.0774 1.2401 2.04622 H 1.36689 0.65063 1.25519 H -0.26688 2.50164 -0.08443 H 0.26688 -2.50164 -0.08443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3556 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3556 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5383 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5411 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5383 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8834 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0688 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0436 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8834 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.0688 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.0436 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2886 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.3409 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.3553 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 110.5385 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 108.0614 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 110.2656 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.722 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 108.6117 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 109.6334 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.5385 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 108.6117 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 109.722 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.2656 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 108.0614 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 109.6334 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.2886 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.3409 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.3553 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 12.8327 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -167.9138 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -167.9138 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 11.3396 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 4.9542 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -176.4621 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -174.2995 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 4.2843 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 4.9542 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -176.4621 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -174.2995 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,14) 4.2843 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -37.3331 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 82.7473 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -157.4415 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,5) 144.0834 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,9) -95.8362 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) 23.975 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 51.5413 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 172.6366 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -67.5379 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -67.5379 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,11) 53.5574 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,12) 173.3829 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 172.6366 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -66.2681 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 53.5574 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -37.3331 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 144.0834 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -157.4415 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,13) 23.975 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 82.7473 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -95.8362 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104822 0.763700 -1.268134 2 6 0 0.104822 -0.763700 -1.268134 3 6 0 0.066536 -1.450683 -0.100160 4 6 0 -0.300104 -0.709696 1.197064 5 6 0 0.300104 0.709696 1.197064 6 6 0 -0.066536 1.450683 -0.100160 7 1 0 0.268359 -1.282391 -2.189608 8 1 0 -0.268359 1.282391 -2.189608 9 1 0 -1.366889 -0.650628 1.255195 10 1 0 0.077403 -1.240099 2.046218 11 1 0 -0.077403 1.240099 2.046218 12 1 0 1.366889 0.650628 1.255195 13 1 0 -0.266883 2.501641 -0.084431 14 1 0 0.266883 -2.501641 -0.084431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541719 0.000000 3 C 2.509386 1.355572 0.000000 4 C 2.878581 2.498816 1.538270 0.000000 5 C 2.498816 2.878581 2.530727 1.541079 0.000000 6 C 1.355572 2.509386 2.904416 2.530727 1.538270 7 H 2.274833 1.070000 2.105908 3.481476 3.929245 8 H 1.070000 2.274833 3.456536 3.929245 3.481476 9 H 3.155997 2.923338 2.128798 1.070000 2.152377 10 H 3.877285 3.348527 2.156710 1.070000 2.138308 11 H 3.348527 3.877285 3.444991 2.138308 1.070000 12 H 2.923338 3.155997 2.818405 2.152377 1.070000 13 H 2.108994 3.493103 3.966394 3.457748 2.274812 14 H 3.493103 2.108994 1.070000 2.274812 3.457748 6 7 8 9 10 6 C 0.000000 7 H 3.456536 0.000000 8 H 2.105908 2.620339 0.000000 9 H 2.818405 3.865207 4.099999 0.000000 10 H 3.444991 4.240338 4.942138 1.749050 0.000000 11 H 2.156710 4.942138 4.240338 2.421434 2.485025 12 H 2.128798 4.099999 3.865207 3.027674 2.421434 13 H 1.070000 4.363159 2.432764 3.597417 4.319585 14 H 3.966394 2.432764 4.363159 2.808925 2.483355 11 12 13 14 11 H 0.000000 12 H 1.749050 0.000000 13 H 2.483355 2.808925 0.000000 14 H 4.319585 3.597417 5.031674 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045588 0.769511 1.268134 2 6 0 -0.045588 -0.769511 1.268134 3 6 0 0.045588 -1.451492 0.100160 4 6 0 0.353965 -0.684427 -1.197064 5 6 0 -0.353965 0.684427 -1.197064 6 6 0 -0.045588 1.451492 0.100160 7 1 0 -0.168618 -1.299274 2.189608 8 1 0 0.168618 1.299274 2.189608 9 1 0 1.413013 -0.543227 -1.255195 10 1 0 0.018506 -1.242375 -2.046218 11 1 0 -0.018506 1.242375 -2.046218 12 1 0 -1.413013 0.543227 -1.255195 13 1 0 0.073076 2.514775 0.084431 14 1 0 -0.073076 -2.514775 0.084431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030837 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698809460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118526702E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 21 RMS=1.63D-02 Max=8.02D-02 NDo= 21 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=1.88D-03 Max=2.12D-02 NDo= 24 LinEq1: Iter= 2 NonCon= 21 RMS=2.89D-04 Max=3.38D-03 NDo= 24 LinEq1: Iter= 3 NonCon= 21 RMS=3.93D-05 Max=3.16D-04 NDo= 24 LinEq1: Iter= 4 NonCon= 21 RMS=5.38D-06 Max=3.93D-05 NDo= 24 LinEq1: Iter= 5 NonCon= 21 RMS=7.74D-07 Max=6.56D-06 NDo= 24 LinEq1: Iter= 6 NonCon= 21 RMS=8.61D-08 Max=4.89D-07 NDo= 24 LinEq1: Iter= 7 NonCon= 4 RMS=1.24D-08 Max=7.03D-08 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=6.92D-09 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124327 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908560 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916084 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872161 0.000000 14 H 0.000000 0.872161 Mulliken charges: 1 1 C -0.140273 2 C -0.140273 3 C -0.166491 4 C -0.124327 5 C -0.124327 6 C -0.166491 7 H 0.127896 8 H 0.127896 9 H 0.091440 10 H 0.083916 11 H 0.083916 12 H 0.091440 13 H 0.127839 14 H 0.127839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 2 C -0.012377 3 C -0.038652 4 C 0.051029 5 C 0.051029 6 C -0.038652 APT charges: 1 1 C -0.140273 2 C -0.140273 3 C -0.166491 4 C -0.124327 5 C -0.124327 6 C -0.166491 7 H 0.127896 8 H 0.127896 9 H 0.091440 10 H 0.083916 11 H 0.083916 12 H 0.091440 13 H 0.127839 14 H 0.127839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 2 C -0.012377 3 C -0.038652 4 C 0.051029 5 C 0.051029 6 C -0.038652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698809460D+02 E-N=-2.207552433438D+02 KE=-2.017325236349D+01 Symmetry A KE=-1.155693152434D+01 Symmetry B KE=-8.616320839156D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 14.999 -0.333 39.882 0.000 0.000 47.556 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011781714 -0.058333826 0.035629656 2 6 -0.011781714 0.058333826 0.035629656 3 6 -0.011313328 0.053319594 0.004033285 4 6 0.039655974 0.006880696 -0.055671567 5 6 -0.039655974 -0.006880696 -0.055671567 6 6 0.011313328 -0.053319594 0.004033285 7 1 0.003992165 -0.001285299 -0.019042371 8 1 -0.003992165 0.001285299 -0.019042371 9 1 -0.035907905 0.001332165 0.001702288 10 1 0.012322636 -0.018669391 0.026798556 11 1 -0.012322636 0.018669391 0.026798556 12 1 0.035907905 -0.001332165 0.001702288 13 1 -0.000409468 0.017921710 0.006550153 14 1 0.000409468 -0.017921710 0.006550153 ------------------------------------------------------------------- Cartesian Forces: Max 0.058333826 RMS 0.027407581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068541749 RMS 0.014721106 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00291 0.00674 0.01037 0.01613 0.02012 Eigenvalues --- 0.02631 0.02795 0.04000 0.04137 0.04248 Eigenvalues --- 0.05136 0.07670 0.07990 0.08303 0.09563 Eigenvalues --- 0.10173 0.10733 0.10951 0.11176 0.15705 Eigenvalues --- 0.16557 0.17567 0.27888 0.31583 0.33135 Eigenvalues --- 0.35451 0.40131 0.40137 0.40662 0.40791 Eigenvalues --- 0.41305 0.41358 0.44381 0.46553 0.67647 Eigenvalues --- 0.73641 RFO step: Lambda=-3.92886114D-02 EMin= 2.91339719D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.03675028 RMS(Int)= 0.00047948 Iteration 2 RMS(Cart)= 0.00044984 RMS(Int)= 0.00010175 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010175 ClnCor: largest displacement from symmetrization is 3.30D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.06854 0.00000 -0.18427 -0.18415 2.72928 R2 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R3 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R4 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R5 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R6 2.90691 -0.03711 0.00000 -0.08777 -0.08785 2.81906 R7 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 R8 2.91222 -0.01516 0.00000 -0.03099 -0.03106 2.88116 R9 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 R10 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 R11 2.90691 -0.03711 0.00000 -0.08777 -0.08785 2.81906 R12 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 R13 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 R14 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 A1 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A2 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06650 A3 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A4 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A5 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06650 A6 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A7 2.08198 0.00308 0.00000 0.01247 0.01244 2.09442 A8 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A9 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 A10 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A11 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A12 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A13 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A14 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A15 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 A16 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A17 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A18 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A19 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A20 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A21 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 A22 2.08198 0.00308 0.00000 0.01247 0.01244 2.09442 A23 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A24 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 D1 0.22397 0.00270 0.00000 0.00516 0.00502 0.22900 D2 -2.93065 0.00203 0.00000 0.01003 0.00987 -2.92078 D3 -2.93065 0.00203 0.00000 0.01003 0.00987 -2.92078 D4 0.19791 0.00136 0.00000 0.01491 0.01472 0.21263 D5 0.08647 -0.00007 0.00000 -0.00910 -0.00917 0.07730 D6 -3.07984 -0.00134 0.00000 -0.01252 -0.01255 -3.09240 D7 -3.04210 0.00072 0.00000 -0.01357 -0.01376 -3.05586 D8 0.07477 -0.00055 0.00000 -0.01699 -0.01715 0.05763 D9 0.08647 -0.00007 0.00000 -0.00910 -0.00917 0.07730 D10 -3.07984 -0.00134 0.00000 -0.01252 -0.01255 -3.09240 D11 -3.04210 0.00072 0.00000 -0.01357 -0.01376 -3.05586 D12 0.07477 -0.00055 0.00000 -0.01699 -0.01715 0.05763 D13 -0.65159 0.00021 0.00000 0.02605 0.02613 -0.62546 D14 1.44421 -0.00103 0.00000 0.01567 0.01572 1.45994 D15 -2.74787 -0.00094 0.00000 -0.00058 -0.00051 -2.74838 D16 2.51473 0.00129 0.00000 0.02854 0.02848 2.54321 D17 -1.67266 0.00004 0.00000 0.01815 0.01807 -1.65459 D18 0.41844 0.00014 0.00000 0.00190 0.00184 0.42028 D19 0.89957 -0.00353 0.00000 -0.04184 -0.04185 0.85771 D20 3.01308 -0.00265 0.00000 -0.01751 -0.01751 2.99557 D21 -1.17876 -0.00099 0.00000 -0.03245 -0.03245 -1.21120 D22 -1.17876 -0.00099 0.00000 -0.03245 -0.03245 -1.21120 D23 0.93475 -0.00012 0.00000 -0.00812 -0.00810 0.92665 D24 3.02610 0.00154 0.00000 -0.02306 -0.02304 3.00306 D25 3.01308 -0.00265 0.00000 -0.01751 -0.01751 2.99557 D26 -1.15660 -0.00178 0.00000 0.00682 0.00683 -1.14976 D27 0.93475 -0.00012 0.00000 -0.00812 -0.00810 0.92665 D28 -0.65159 0.00021 0.00000 0.02605 0.02613 -0.62546 D29 2.51473 0.00129 0.00000 0.02854 0.02848 2.54321 D30 -2.74787 -0.00094 0.00000 -0.00058 -0.00051 -2.74838 D31 0.41844 0.00014 0.00000 0.00190 0.00184 0.42028 D32 1.44421 -0.00103 0.00000 0.01567 0.01572 1.45994 D33 -1.67266 0.00004 0.00000 0.01815 0.01807 -1.65459 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.123994 0.001800 NO RMS Displacement 0.036936 0.001200 NO Predicted change in Energy=-2.152480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098405 0.715399 -1.253579 2 6 0 0.098405 -0.715399 -1.253579 3 6 0 0.058896 -1.404466 -0.096722 4 6 0 -0.286184 -0.706565 1.175785 5 6 0 0.286184 0.706565 1.175785 6 6 0 -0.058896 1.404466 -0.096722 7 1 0 0.270405 -1.216776 -2.210043 8 1 0 -0.270405 1.216776 -2.210043 9 1 0 -1.393907 -0.656893 1.248307 10 1 0 0.100643 -1.263540 2.051919 11 1 0 -0.100643 1.263540 2.051919 12 1 0 1.393907 0.656893 1.248307 13 1 0 -0.248778 2.479288 -0.059523 14 1 0 0.248778 -2.479288 -0.059523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444271 0.000000 3 C 2.420101 1.347105 0.000000 4 C 2.821179 2.459633 1.491784 0.000000 5 C 2.459633 2.821179 2.475356 1.524645 0.000000 6 C 1.347105 2.420101 2.811401 2.475356 1.491784 7 H 2.187269 1.093521 2.132157 3.468997 3.894012 8 H 1.093521 2.187269 3.383117 3.894012 3.468997 9 H 3.133838 2.913735 2.116272 1.111205 2.164944 10 H 3.857738 3.350639 2.153663 1.107911 2.164105 11 H 3.350639 3.857738 3.429340 2.164105 1.107911 12 H 2.913735 3.133838 2.800100 2.164944 1.111205 13 H 2.135342 3.428167 3.896100 3.417169 2.225919 14 H 3.428167 2.135342 1.092100 2.225919 3.417169 6 7 8 9 10 6 C 0.000000 7 H 3.383117 0.000000 8 H 2.132157 2.492921 0.000000 9 H 2.800100 3.878607 4.090609 0.000000 10 H 3.429340 4.265599 4.945096 1.802080 0.000000 11 H 2.153663 4.945096 4.265599 2.450793 2.535084 12 H 2.116272 4.090609 3.878607 3.081873 2.450793 13 H 1.092100 4.307573 2.493821 3.585717 4.311502 14 H 3.896100 2.493821 4.307573 2.780281 2.440937 11 12 13 14 11 H 0.000000 12 H 1.802080 0.000000 13 H 2.440937 2.780281 0.000000 14 H 4.311502 3.585717 4.983477 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045196 0.720720 1.252832 2 6 0 -0.045196 -0.720720 1.252832 3 6 0 0.045196 -1.404974 0.095975 4 6 0 0.337685 -0.683450 -1.176532 5 6 0 -0.337685 0.683450 -1.176532 6 6 0 -0.045196 1.404974 0.095975 7 1 0 -0.179623 -1.233450 2.209297 8 1 0 0.179623 1.233450 2.209297 9 1 0 1.438696 -0.551943 -1.249054 10 1 0 -0.006865 -1.267523 -2.052666 11 1 0 0.006865 1.267523 -2.052666 12 1 0 -1.438696 0.551943 -1.249054 13 1 0 0.064629 2.490900 0.058776 14 1 0 -0.064629 -2.490900 0.058776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1803168 5.1035823 2.7523235 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3329870503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001670 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.307494859038E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558925 0.007090015 0.004244561 2 6 0.000558925 -0.007090015 0.004244561 3 6 -0.001800115 0.005382029 -0.001466801 4 6 0.011122256 0.002196305 -0.008246679 5 6 -0.011122256 -0.002196305 -0.008246679 6 6 0.001800115 -0.005382029 -0.001466801 7 1 0.001852518 -0.000700070 -0.004231123 8 1 -0.001852518 0.000700070 -0.004231123 9 1 -0.008416201 -0.000389864 0.002280748 10 1 0.002482543 -0.004195184 0.006002449 11 1 -0.002482543 0.004195184 0.006002449 12 1 0.008416201 0.000389864 0.002280748 13 1 0.001409379 0.004104052 0.001416844 14 1 -0.001409379 -0.004104052 0.001416844 ------------------------------------------------------------------- Cartesian Forces: Max 0.011122256 RMS 0.004771597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521250 RMS 0.002472942 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-02 DEPred=-2.15D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5381D-01 Trust test= 9.41D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00674 0.01037 0.01612 0.02011 Eigenvalues --- 0.02630 0.02795 0.03999 0.04136 0.04248 Eigenvalues --- 0.05136 0.07664 0.07997 0.08303 0.09562 Eigenvalues --- 0.10105 0.10733 0.10959 0.11176 0.15718 Eigenvalues --- 0.16552 0.17561 0.29387 0.31576 0.33781 Eigenvalues --- 0.37605 0.40129 0.40137 0.40671 0.40791 Eigenvalues --- 0.41305 0.41499 0.44380 0.45422 0.67644 Eigenvalues --- 0.74939 RFO step: Lambda=-2.97174619D-03 EMin= 2.91542810D-03 Quartic linear search produced a step of 0.07187. Iteration 1 RMS(Cart)= 0.05732151 RMS(Int)= 0.00196788 Iteration 2 RMS(Cart)= 0.00218057 RMS(Int)= 0.00054640 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00054639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054639 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72928 0.00748 -0.01324 0.04060 0.02787 2.75715 R2 2.54566 -0.00020 -0.00115 -0.00579 -0.00668 2.53898 R3 2.06646 0.00431 0.00319 0.00696 0.01015 2.07661 R4 2.54566 -0.00020 -0.00115 -0.00579 -0.00668 2.53898 R5 2.06646 0.00431 0.00319 0.00696 0.01015 2.07661 R6 2.81906 -0.00087 -0.00631 -0.00547 -0.01203 2.80704 R7 2.06377 0.00384 0.00300 0.00940 0.01240 2.07617 R8 2.88116 0.00030 -0.00223 -0.00632 -0.00903 2.87213 R9 2.09987 0.00852 0.00560 0.01910 0.02470 2.12457 R10 2.09365 0.00772 0.00515 0.01698 0.02213 2.11577 R11 2.81906 -0.00087 -0.00631 -0.00547 -0.01203 2.80704 R12 2.09365 0.00772 0.00515 0.01698 0.02213 2.11577 R13 2.09987 0.00852 0.00560 0.01910 0.02470 2.12457 R14 2.06377 0.00384 0.00300 0.00940 0.01240 2.07617 A1 2.09757 -0.00087 0.00037 -0.00252 -0.00269 2.09488 A2 2.06650 -0.00087 -0.00209 -0.01428 -0.01613 2.05038 A3 2.11908 0.00174 0.00172 0.01688 0.01884 2.13792 A4 2.09757 -0.00087 0.00037 -0.00252 -0.00269 2.09488 A5 2.06650 -0.00087 -0.00209 -0.01428 -0.01613 2.05038 A6 2.11908 0.00174 0.00172 0.01688 0.01884 2.13792 A7 2.09442 0.00045 0.00089 0.01785 0.01749 2.11191 A8 2.12654 0.00143 0.00188 0.00485 0.00733 2.13387 A9 2.06189 -0.00187 -0.00278 -0.02298 -0.02516 2.03673 A10 1.92492 0.00114 -0.00031 0.03242 0.02976 1.95468 A11 1.88302 -0.00029 -0.00022 -0.00222 -0.00198 1.88105 A12 1.93757 -0.00025 0.00094 -0.00597 -0.00446 1.93311 A13 1.91007 -0.00069 -0.00036 -0.00254 -0.00257 1.90751 A14 1.91227 0.00054 0.00120 -0.00225 -0.00041 1.91187 A15 1.89538 -0.00051 -0.00130 -0.02027 -0.02192 1.87347 A16 1.92492 0.00114 -0.00031 0.03242 0.02976 1.95468 A17 1.91227 0.00054 0.00120 -0.00225 -0.00041 1.91187 A18 1.91007 -0.00069 -0.00036 -0.00254 -0.00257 1.90751 A19 1.93757 -0.00025 0.00094 -0.00597 -0.00446 1.93311 A20 1.88302 -0.00029 -0.00022 -0.00222 -0.00198 1.88105 A21 1.89538 -0.00051 -0.00130 -0.02027 -0.02192 1.87347 A22 2.09442 0.00045 0.00089 0.01785 0.01749 2.11191 A23 2.12654 0.00143 0.00188 0.00485 0.00733 2.13387 A24 2.06189 -0.00187 -0.00278 -0.02298 -0.02516 2.03673 D1 0.22900 -0.00018 0.00036 -0.01335 -0.01319 0.21581 D2 -2.92078 0.00019 0.00071 -0.00186 -0.00136 -2.92214 D3 -2.92078 0.00019 0.00071 -0.00186 -0.00136 -2.92214 D4 0.21263 0.00056 0.00106 0.00962 0.01047 0.22310 D5 0.07730 -0.00041 -0.00066 -0.02439 -0.02503 0.05227 D6 -3.09240 -0.00037 -0.00090 -0.03695 -0.03777 -3.13016 D7 -3.05586 -0.00078 -0.00099 -0.03607 -0.03730 -3.09316 D8 0.05763 -0.00073 -0.00123 -0.04863 -0.05003 0.00760 D9 0.07730 -0.00041 -0.00066 -0.02439 -0.02503 0.05227 D10 -3.09240 -0.00037 -0.00090 -0.03695 -0.03777 -3.13016 D11 -3.05586 -0.00078 -0.00099 -0.03607 -0.03730 -3.09316 D12 0.05763 -0.00073 -0.00123 -0.04863 -0.05003 0.00760 D13 -0.62546 0.00140 0.00188 0.08881 0.09103 -0.53442 D14 1.45994 0.00105 0.00113 0.10317 0.10429 1.56423 D15 -2.74838 0.00010 -0.00004 0.07364 0.07402 -2.67436 D16 2.54321 0.00131 0.00205 0.10049 0.10261 2.64582 D17 -1.65459 0.00096 0.00130 0.11486 0.11587 -1.53871 D18 0.42028 0.00001 0.00013 0.08533 0.08560 0.50588 D19 0.85771 -0.00115 -0.00301 -0.11393 -0.11725 0.74046 D20 2.99557 -0.00034 -0.00126 -0.10161 -0.10314 2.89243 D21 -1.21120 -0.00106 -0.00233 -0.12920 -0.13150 -1.34270 D22 -1.21120 -0.00106 -0.00233 -0.12920 -0.13150 -1.34270 D23 0.92665 -0.00025 -0.00058 -0.11688 -0.11739 0.80926 D24 3.00306 -0.00097 -0.00166 -0.14447 -0.14574 2.85732 D25 2.99557 -0.00034 -0.00126 -0.10161 -0.10314 2.89243 D26 -1.14976 0.00046 0.00049 -0.08929 -0.08903 -1.23880 D27 0.92665 -0.00025 -0.00058 -0.11688 -0.11739 0.80926 D28 -0.62546 0.00140 0.00188 0.08881 0.09103 -0.53442 D29 2.54321 0.00131 0.00205 0.10049 0.10261 2.64582 D30 -2.74838 0.00010 -0.00004 0.07364 0.07402 -2.67436 D31 0.42028 0.00001 0.00013 0.08533 0.08560 0.50588 D32 1.45994 0.00105 0.00113 0.10317 0.10429 1.56423 D33 -1.65459 0.00096 0.00130 0.11486 0.11587 -1.53871 Item Value Threshold Converged? Maximum Force 0.008521 0.000450 NO RMS Force 0.002473 0.000300 NO Maximum Displacement 0.196316 0.001800 NO RMS Displacement 0.057114 0.001200 NO Predicted change in Energy=-2.126803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083909 0.724668 -1.266070 2 6 0 0.083909 -0.724668 -1.266070 3 6 0 0.036799 -1.406967 -0.109597 4 6 0 -0.250406 -0.717493 1.174387 5 6 0 0.250406 0.717493 1.174387 6 6 0 -0.036799 1.406967 -0.109597 7 1 0 0.250035 -1.215858 -2.234935 8 1 0 -0.250035 1.215858 -2.234935 9 1 0 -1.364578 -0.722059 1.324705 10 1 0 0.204529 -1.272928 2.033501 11 1 0 -0.204529 1.272928 2.033501 12 1 0 1.364578 0.722059 1.324705 13 1 0 -0.168968 2.496772 -0.065846 14 1 0 0.168968 -2.496772 -0.065846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459020 0.000000 3 C 2.428141 1.343570 0.000000 4 C 2.839610 2.463260 1.485421 0.000000 5 C 2.463260 2.839610 2.491500 1.519868 0.000000 6 C 1.343570 2.428141 2.814896 2.491500 1.485421 7 H 2.194507 1.098892 2.144540 3.481707 3.919353 8 H 1.098892 2.194507 3.388000 3.919353 3.481707 9 H 3.231912 2.968205 2.119004 1.124276 2.168659 10 H 3.867913 3.346984 2.153826 1.119620 2.168400 11 H 3.346984 3.867913 3.439904 2.168400 1.119620 12 H 2.968205 3.231912 2.890151 2.168659 1.124276 13 H 2.141991 3.447051 3.909403 3.446203 2.209046 14 H 3.447051 2.141991 1.098662 2.209046 3.446203 6 7 8 9 10 6 C 0.000000 7 H 3.388000 0.000000 8 H 2.144540 2.482603 0.000000 9 H 2.890151 3.939778 4.203423 0.000000 10 H 3.439904 4.269059 4.961877 1.807745 0.000000 11 H 2.153826 4.961877 4.269059 2.414141 2.578509 12 H 2.119004 4.203423 3.939778 3.087681 2.414141 13 H 1.098662 4.320201 2.520369 3.704591 4.330981 14 H 3.909403 2.520369 4.320201 2.726720 2.430291 11 12 13 14 11 H 0.000000 12 H 1.807745 0.000000 13 H 2.430291 2.726720 0.000000 14 H 4.330981 3.704591 5.004966 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042804 0.728253 1.259240 2 6 0 -0.042804 -0.728253 1.259240 3 6 0 0.042804 -1.406797 0.102767 4 6 0 0.290569 -0.702189 -1.181217 5 6 0 -0.290569 0.702189 -1.181217 6 6 0 -0.042804 1.406797 0.102767 7 1 0 -0.180895 -1.228050 2.228105 8 1 0 0.180895 1.228050 2.228105 9 1 0 1.403218 -0.643756 -1.331535 10 1 0 -0.132235 -1.282455 -2.040330 11 1 0 0.132235 1.282455 -2.040330 12 1 0 -1.403218 0.643756 -1.331535 13 1 0 0.027540 2.502332 0.059016 14 1 0 -0.027540 -2.502332 0.059016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1539084 5.0835453 2.7159703 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0357548239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007584 Ang= 0.87 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=3.73D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.287007346743E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188311 -0.005732765 -0.000318835 2 6 -0.000188311 0.005732765 -0.000318835 3 6 -0.000403628 -0.000686416 -0.001077736 4 6 0.001152324 0.000518345 0.000217276 5 6 -0.001152324 -0.000518345 0.000217276 6 6 0.000403628 0.000686416 -0.001077736 7 1 0.000190707 0.000024197 0.000095356 8 1 -0.000190707 -0.000024197 0.000095356 9 1 -0.000880371 -0.000427888 0.000999969 10 1 0.000848633 -0.000401967 0.000318215 11 1 -0.000848633 0.000401967 0.000318215 12 1 0.000880371 0.000427888 0.000999969 13 1 0.000635798 0.000267041 -0.000234244 14 1 -0.000635798 -0.000267041 -0.000234244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005732765 RMS 0.001379417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039996 RMS 0.000748286 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.05D-03 DEPred=-2.13D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5307D+00 Trust test= 9.63D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00674 0.01039 0.01616 0.02009 Eigenvalues --- 0.02627 0.02793 0.03997 0.04113 0.04247 Eigenvalues --- 0.05102 0.07643 0.07996 0.08300 0.09555 Eigenvalues --- 0.10551 0.10732 0.10952 0.11175 0.15943 Eigenvalues --- 0.16534 0.17518 0.31573 0.32665 0.33706 Eigenvalues --- 0.35737 0.40137 0.40144 0.40789 0.41013 Eigenvalues --- 0.41305 0.42588 0.44379 0.44741 0.67630 Eigenvalues --- 0.74831 RFO step: Lambda=-1.02427248D-03 EMin= 2.69928903D-03 Quartic linear search produced a step of 0.35651. Iteration 1 RMS(Cart)= 0.06784906 RMS(Int)= 0.00247237 Iteration 2 RMS(Cart)= 0.00280894 RMS(Int)= 0.00077834 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00077834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077834 ClnCor: largest displacement from symmetrization is 4.81D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75715 -0.00504 0.00994 -0.03307 -0.02246 2.73469 R2 2.53898 0.00057 -0.00238 0.00282 0.00081 2.53979 R3 2.07661 -0.00007 0.00362 -0.00133 0.00229 2.07890 R4 2.53898 0.00057 -0.00238 0.00282 0.00081 2.53979 R5 2.07661 -0.00007 0.00362 -0.00133 0.00229 2.07890 R6 2.80704 0.00130 -0.00429 0.00492 0.00035 2.80739 R7 2.07617 0.00018 0.00442 -0.00213 0.00229 2.07846 R8 2.87213 0.00036 -0.00322 0.00128 -0.00268 2.86945 R9 2.12457 0.00101 0.00881 -0.00383 0.00498 2.12955 R10 2.11577 0.00079 0.00789 -0.00196 0.00592 2.12170 R11 2.80704 0.00130 -0.00429 0.00492 0.00035 2.80739 R12 2.11577 0.00079 0.00789 -0.00196 0.00592 2.12170 R13 2.12457 0.00101 0.00881 -0.00383 0.00498 2.12955 R14 2.07617 0.00018 0.00442 -0.00213 0.00229 2.07846 A1 2.09488 0.00071 -0.00096 0.00788 0.00612 2.10100 A2 2.05038 -0.00032 -0.00575 0.00647 0.00111 2.05149 A3 2.13792 -0.00039 0.00672 -0.01435 -0.00724 2.13068 A4 2.09488 0.00071 -0.00096 0.00788 0.00612 2.10100 A5 2.05038 -0.00032 -0.00575 0.00647 0.00111 2.05149 A6 2.13792 -0.00039 0.00672 -0.01435 -0.00724 2.13068 A7 2.11191 -0.00009 0.00623 0.00708 0.01158 2.12349 A8 2.13387 -0.00010 0.00261 -0.00728 -0.00382 2.13005 A9 2.03673 0.00020 -0.00897 0.00001 -0.00812 2.02860 A10 1.95468 -0.00046 0.01061 0.01491 0.02223 1.97692 A11 1.88105 -0.00008 -0.00070 0.00119 0.00123 1.88228 A12 1.93311 0.00038 -0.00159 -0.01021 -0.01086 1.92226 A13 1.90751 0.00019 -0.00091 0.00343 0.00292 1.91042 A14 1.91187 0.00016 -0.00015 -0.00872 -0.00767 1.90419 A15 1.87347 -0.00018 -0.00781 -0.00085 -0.00913 1.86434 A16 1.95468 -0.00046 0.01061 0.01491 0.02223 1.97692 A17 1.91187 0.00016 -0.00015 -0.00872 -0.00767 1.90419 A18 1.90751 0.00019 -0.00091 0.00343 0.00292 1.91042 A19 1.93311 0.00038 -0.00159 -0.01021 -0.01086 1.92226 A20 1.88105 -0.00008 -0.00070 0.00119 0.00123 1.88228 A21 1.87347 -0.00018 -0.00781 -0.00085 -0.00913 1.86434 A22 2.11191 -0.00009 0.00623 0.00708 0.01158 2.12349 A23 2.13387 -0.00010 0.00261 -0.00728 -0.00382 2.13005 A24 2.03673 0.00020 -0.00897 0.00001 -0.00812 2.02860 D1 0.21581 0.00006 -0.00470 -0.02936 -0.03430 0.18151 D2 -2.92214 0.00004 -0.00049 -0.03220 -0.03280 -2.95493 D3 -2.92214 0.00004 -0.00049 -0.03220 -0.03280 -2.95493 D4 0.22310 0.00002 0.00373 -0.03504 -0.03129 0.19181 D5 0.05227 -0.00016 -0.00892 -0.00300 -0.01185 0.04042 D6 -3.13016 -0.00018 -0.01346 -0.00869 -0.02190 3.13112 D7 -3.09316 -0.00014 -0.01330 0.00003 -0.01340 -3.10656 D8 0.00760 -0.00016 -0.01784 -0.00566 -0.02346 -0.01586 D9 0.05227 -0.00016 -0.00892 -0.00300 -0.01185 0.04042 D10 -3.13016 -0.00018 -0.01346 -0.00869 -0.02190 3.13112 D11 -3.09316 -0.00014 -0.01330 0.00003 -0.01340 -3.10656 D12 0.00760 -0.00016 -0.01784 -0.00566 -0.02346 -0.01586 D13 -0.53442 0.00036 0.03245 0.06057 0.09351 -0.44092 D14 1.56423 0.00027 0.03718 0.07463 0.11182 1.67605 D15 -2.67436 0.00021 0.02639 0.06863 0.09565 -2.57871 D16 2.64582 0.00039 0.03658 0.06613 0.10294 2.74876 D17 -1.53871 0.00029 0.04131 0.08019 0.12126 -1.41746 D18 0.50588 0.00024 0.03052 0.07420 0.10508 0.61097 D19 0.74046 -0.00091 -0.04180 -0.08827 -0.13015 0.61032 D20 2.89243 -0.00063 -0.03677 -0.09730 -0.13431 2.75812 D21 -1.34270 -0.00065 -0.04688 -0.10138 -0.14803 -1.49073 D22 -1.34270 -0.00065 -0.04688 -0.10138 -0.14803 -1.49073 D23 0.80926 -0.00037 -0.04185 -0.11042 -0.15219 0.65707 D24 2.85732 -0.00039 -0.05196 -0.11450 -0.16592 2.69140 D25 2.89243 -0.00063 -0.03677 -0.09730 -0.13431 2.75812 D26 -1.23880 -0.00035 -0.03174 -0.10634 -0.13847 -1.37727 D27 0.80926 -0.00037 -0.04185 -0.11042 -0.15219 0.65707 D28 -0.53442 0.00036 0.03245 0.06057 0.09351 -0.44092 D29 2.64582 0.00039 0.03658 0.06613 0.10294 2.74876 D30 -2.67436 0.00021 0.02639 0.06863 0.09565 -2.57871 D31 0.50588 0.00024 0.03052 0.07420 0.10508 0.61097 D32 1.56423 0.00027 0.03718 0.07463 0.11182 1.67605 D33 -1.53871 0.00029 0.04131 0.08019 0.12126 -1.41746 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.231482 0.001800 NO RMS Displacement 0.067566 0.001200 NO Predicted change in Energy=-6.889770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059911 0.721084 -1.276972 2 6 0 0.059911 -0.721084 -1.276972 3 6 0 0.011467 -1.407128 -0.122275 4 6 0 -0.215305 -0.728055 1.179438 5 6 0 0.215305 0.728055 1.179438 6 6 0 -0.011467 1.407128 -0.122275 7 1 0 0.195115 -1.220288 -2.247922 8 1 0 -0.195115 1.220287 -2.247922 9 1 0 -1.314982 -0.794337 1.416595 10 1 0 0.327024 -1.271592 1.998600 11 1 0 -0.327024 1.271592 1.998600 12 1 0 1.314982 0.794337 1.416595 13 1 0 -0.089919 2.503765 -0.091320 14 1 0 0.089919 -2.503765 -0.091320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447137 0.000000 3 C 2.422334 1.343997 0.000000 4 C 2.856239 2.471789 1.485605 0.000000 5 C 2.471789 2.856239 2.508987 1.518448 0.000000 6 C 1.343997 2.422334 2.814349 2.508987 1.485605 7 H 2.185567 1.100104 2.141731 3.486766 3.942492 8 H 1.100104 2.185567 3.385906 3.942492 3.486766 9 H 3.335717 3.025062 2.122051 1.126910 2.171566 10 H 3.853549 3.332233 2.148501 1.122755 2.163815 11 H 3.332233 3.853549 3.433398 2.163815 1.122755 12 H 3.025062 3.335717 2.985585 2.171566 1.126910 13 H 2.141173 3.439167 3.912329 3.474940 2.204798 14 H 3.439167 2.141173 1.099876 2.204798 3.474940 6 7 8 9 10 6 C 0.000000 7 H 3.385906 0.000000 8 H 2.141731 2.471575 0.000000 9 H 2.985585 3.986291 4.329146 0.000000 10 H 3.433398 4.248880 4.951266 1.806290 0.000000 11 H 2.148501 4.951266 4.248880 2.362806 2.625940 12 H 2.122051 4.329146 3.986291 3.072555 2.362806 13 H 1.099876 4.312858 2.511835 3.827801 4.335311 14 H 3.912329 2.511835 4.312858 2.677629 2.437670 11 12 13 14 11 H 0.000000 12 H 1.806290 0.000000 13 H 2.437670 2.677629 0.000000 14 H 4.335311 3.827801 5.010758 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035706 0.722687 1.265931 2 6 0 -0.035706 -0.722687 1.265931 3 6 0 0.035706 -1.406721 0.111234 4 6 0 0.239588 -0.720429 -1.190479 5 6 0 -0.239588 0.720429 -1.190479 6 6 0 -0.035706 1.406721 0.111234 7 1 0 -0.154101 -1.226142 2.236881 8 1 0 0.154101 1.226142 2.236881 9 1 0 1.340869 -0.749812 -1.427636 10 1 0 -0.284216 -1.281839 -2.009641 11 1 0 0.284216 1.281839 -2.009641 12 1 0 -1.340869 0.749812 -1.427636 13 1 0 0.005943 2.505372 0.080279 14 1 0 -0.005943 -2.505372 0.080279 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1629877 5.0551567 2.6877789 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8924779636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000000 0.000000 0.009457 Ang= 1.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.279636172083E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655908 0.003659324 0.000098350 2 6 0.000655908 -0.003659324 0.000098350 3 6 -0.001147556 -0.000217257 0.000219517 4 6 0.000157332 -0.001333429 0.000189586 5 6 -0.000157332 0.001333429 0.000189586 6 6 0.001147556 0.000217257 0.000219517 7 1 -0.000146051 0.000000277 0.000266216 8 1 0.000146051 -0.000000277 0.000266216 9 1 0.000611686 -0.000083373 -0.000088034 10 1 0.000159763 0.000036542 -0.000534966 11 1 -0.000159763 -0.000036542 -0.000534966 12 1 -0.000611686 0.000083373 -0.000088034 13 1 -0.000119450 -0.000337547 -0.000150668 14 1 0.000119450 0.000337547 -0.000150668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659324 RMS 0.000926503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480775 RMS 0.000500295 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.37D-04 DEPred=-6.89D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7316D+00 Trust test= 1.07D+00 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00674 0.01043 0.01638 0.02009 Eigenvalues --- 0.02626 0.02793 0.03996 0.04114 0.04245 Eigenvalues --- 0.05065 0.07642 0.07985 0.08294 0.09545 Eigenvalues --- 0.10584 0.10730 0.10995 0.11174 0.15948 Eigenvalues --- 0.16501 0.17411 0.31563 0.32735 0.34254 Eigenvalues --- 0.38085 0.40137 0.40152 0.40787 0.41082 Eigenvalues --- 0.41305 0.43857 0.44375 0.47343 0.67580 Eigenvalues --- 0.74819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.95797886D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35022 -0.35022 Iteration 1 RMS(Cart)= 0.04503051 RMS(Int)= 0.00111956 Iteration 2 RMS(Cart)= 0.00122850 RMS(Int)= 0.00046976 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00046976 ClnCor: largest displacement from symmetrization is 5.79D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73469 0.00348 -0.00786 0.01393 0.00649 2.74118 R2 2.53979 -0.00039 0.00028 -0.00172 -0.00121 2.53858 R3 2.07890 -0.00025 0.00080 -0.00154 -0.00074 2.07815 R4 2.53979 -0.00039 0.00028 -0.00172 -0.00121 2.53858 R5 2.07890 -0.00025 0.00080 -0.00154 -0.00074 2.07815 R6 2.80739 -0.00045 0.00012 -0.00476 -0.00482 2.80256 R7 2.07846 -0.00033 0.00080 -0.00044 0.00036 2.07882 R8 2.86945 0.00128 -0.00094 0.00354 0.00214 2.87159 R9 2.12955 -0.00061 0.00174 -0.00247 -0.00072 2.12883 R10 2.12170 -0.00033 0.00207 -0.00097 0.00110 2.12280 R11 2.80739 -0.00045 0.00012 -0.00476 -0.00482 2.80256 R12 2.12170 -0.00033 0.00207 -0.00097 0.00110 2.12280 R13 2.12955 -0.00061 0.00174 -0.00247 -0.00072 2.12883 R14 2.07846 -0.00033 0.00080 -0.00044 0.00036 2.07882 A1 2.10100 -0.00014 0.00214 -0.00092 0.00075 2.10176 A2 2.05149 0.00019 0.00039 -0.00069 -0.00007 2.05142 A3 2.13068 -0.00005 -0.00254 0.00163 -0.00067 2.13000 A4 2.10100 -0.00014 0.00214 -0.00092 0.00075 2.10176 A5 2.05149 0.00019 0.00039 -0.00069 -0.00007 2.05142 A6 2.13068 -0.00005 -0.00254 0.00163 -0.00067 2.13000 A7 2.12349 -0.00011 0.00405 0.00518 0.00815 2.13164 A8 2.13005 -0.00010 -0.00134 -0.00382 -0.00463 2.12543 A9 2.02860 0.00021 -0.00285 -0.00098 -0.00330 2.02531 A10 1.97692 0.00038 0.00779 0.00801 0.01384 1.99076 A11 1.88228 -0.00022 0.00043 -0.00165 -0.00074 1.88154 A12 1.92226 -0.00025 -0.00380 -0.00481 -0.00798 1.91428 A13 1.91042 -0.00015 0.00102 -0.00102 0.00032 1.91074 A14 1.90419 0.00011 -0.00269 -0.00271 -0.00468 1.89951 A15 1.86434 0.00012 -0.00320 0.00190 -0.00156 1.86277 A16 1.97692 0.00038 0.00779 0.00801 0.01384 1.99076 A17 1.90419 0.00011 -0.00269 -0.00271 -0.00468 1.89951 A18 1.91042 -0.00015 0.00102 -0.00102 0.00032 1.91074 A19 1.92226 -0.00025 -0.00380 -0.00481 -0.00798 1.91428 A20 1.88228 -0.00022 0.00043 -0.00165 -0.00074 1.88154 A21 1.86434 0.00012 -0.00320 0.00190 -0.00156 1.86277 A22 2.12349 -0.00011 0.00405 0.00518 0.00815 2.13164 A23 2.13005 -0.00010 -0.00134 -0.00382 -0.00463 2.12543 A24 2.02860 0.00021 -0.00285 -0.00098 -0.00330 2.02531 D1 0.18151 -0.00010 -0.01201 -0.01454 -0.02667 0.15484 D2 -2.95493 -0.00006 -0.01149 -0.01909 -0.03061 -2.98555 D3 -2.95493 -0.00006 -0.01149 -0.01909 -0.03061 -2.98555 D4 0.19181 -0.00002 -0.01096 -0.02363 -0.03456 0.15725 D5 0.04042 -0.00001 -0.00415 -0.00171 -0.00583 0.03459 D6 3.13112 0.00024 -0.00767 0.00746 -0.00009 3.13103 D7 -3.10656 -0.00006 -0.00469 0.00304 -0.00170 -3.10826 D8 -0.01586 0.00019 -0.00822 0.01221 0.00403 -0.01183 D9 0.04042 -0.00001 -0.00415 -0.00171 -0.00583 0.03459 D10 3.13112 0.00024 -0.00767 0.00746 -0.00009 3.13103 D11 -3.10656 -0.00006 -0.00469 0.00304 -0.00170 -3.10826 D12 -0.01586 0.00019 -0.00822 0.01221 0.00403 -0.01183 D13 -0.44092 0.00041 0.03275 0.03148 0.06445 -0.37647 D14 1.67605 0.00031 0.03916 0.03416 0.07327 1.74932 D15 -2.57871 0.00019 0.03350 0.03290 0.06673 -2.51199 D16 2.74876 0.00018 0.03605 0.02292 0.05908 2.80785 D17 -1.41746 0.00008 0.04247 0.02559 0.06791 -1.34955 D18 0.61097 -0.00004 0.03680 0.02434 0.06136 0.67233 D19 0.61032 -0.00025 -0.04558 -0.04353 -0.08917 0.52114 D20 2.75812 -0.00023 -0.04704 -0.04618 -0.09338 2.66474 D21 -1.49073 -0.00011 -0.05184 -0.04601 -0.09773 -1.58846 D22 -1.49073 -0.00011 -0.05184 -0.04601 -0.09773 -1.58846 D23 0.65707 -0.00009 -0.05330 -0.04867 -0.10194 0.55513 D24 2.69140 0.00003 -0.05811 -0.04850 -0.10629 2.58512 D25 2.75812 -0.00023 -0.04704 -0.04618 -0.09338 2.66474 D26 -1.37727 -0.00021 -0.04850 -0.04884 -0.09759 -1.47486 D27 0.65707 -0.00009 -0.05330 -0.04867 -0.10194 0.55513 D28 -0.44092 0.00041 0.03275 0.03148 0.06445 -0.37647 D29 2.74876 0.00018 0.03605 0.02292 0.05908 2.80785 D30 -2.57871 0.00019 0.03350 0.03290 0.06673 -2.51199 D31 0.61097 -0.00004 0.03680 0.02434 0.06136 0.67233 D32 1.67605 0.00031 0.03916 0.03416 0.07327 1.74932 D33 -1.41746 0.00008 0.04247 0.02559 0.06791 -1.34955 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.152069 0.001800 NO RMS Displacement 0.044966 0.001200 NO Predicted change in Energy=-1.614457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042106 0.724062 -1.282246 2 6 0 0.042106 -0.724062 -1.282246 3 6 0 -0.007846 -1.408344 -0.127312 4 6 0 -0.192314 -0.735049 1.181157 5 6 0 0.192314 0.735049 1.181157 6 6 0 0.007846 1.408344 -0.127312 7 1 0 0.148085 -1.227192 -2.254354 8 1 0 -0.148085 1.227192 -2.254354 9 1 0 -1.275350 -0.839960 1.472863 10 1 0 0.407495 -1.266827 1.968132 11 1 0 -0.407495 1.266827 1.968132 12 1 0 1.275350 0.839960 1.472863 13 1 0 -0.044154 2.506892 -0.102095 14 1 0 0.044154 -2.506892 -0.102095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450571 0.000000 3 C 2.425326 1.343358 0.000000 4 C 2.867041 2.474556 1.483053 0.000000 5 C 2.474556 2.867041 2.519184 1.519581 0.000000 6 C 1.343358 2.425326 2.816732 2.519184 1.483053 7 H 2.188278 1.099711 2.140430 3.487236 3.956650 8 H 1.099711 2.188278 3.389695 3.956650 3.487236 9 H 3.399659 3.056100 2.119005 1.126527 2.172506 10 H 3.838064 3.315578 2.140892 1.123338 2.161745 11 H 3.315578 3.838064 3.421570 2.161745 1.123338 12 H 3.056100 3.399659 3.043357 2.172506 1.126527 13 H 2.138046 3.440823 3.915485 3.489823 2.200472 14 H 3.440823 2.138046 1.100066 2.200472 3.489823 6 7 8 9 10 6 C 0.000000 7 H 3.389695 0.000000 8 H 2.140430 2.472189 0.000000 9 H 3.043357 4.008523 4.408627 0.000000 10 H 3.421570 4.230632 4.935402 1.805401 0.000000 11 H 2.140892 4.935402 4.230632 2.331741 2.661506 12 H 2.119005 4.408627 4.008523 3.054210 2.331741 13 H 1.100066 4.314227 2.506123 3.898429 4.327907 14 H 3.915485 2.506123 4.314227 2.645797 2.440412 11 12 13 14 11 H 0.000000 12 H 1.805401 0.000000 13 H 2.440412 2.645797 0.000000 14 H 4.327907 3.898429 5.014561 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030469 0.724645 1.269253 2 6 0 -0.030469 -0.724645 1.269253 3 6 0 0.030469 -1.408036 0.114318 4 6 0 0.204098 -0.731865 -1.194150 5 6 0 -0.204098 0.731865 -1.194150 6 6 0 -0.030469 1.408036 0.114318 7 1 0 -0.128352 -1.229413 2.241361 8 1 0 0.128352 1.229413 2.241361 9 1 0 1.288678 -0.819364 -1.485856 10 1 0 -0.387092 -1.273210 -1.981125 11 1 0 0.387092 1.273210 -1.981125 12 1 0 -1.288678 0.819364 -1.485856 13 1 0 0.003877 2.507277 0.089101 14 1 0 -0.003877 -2.507277 0.089101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1514220 5.0487310 2.6699066 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8042467629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 0.006921 Ang= 0.79 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277606515668E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009868 -0.000199706 0.000138740 2 6 -0.000009868 0.000199706 0.000138740 3 6 -0.000567910 -0.000211176 -0.000961178 4 6 0.000419097 -0.000453909 0.001102395 5 6 -0.000419097 0.000453909 0.001102395 6 6 0.000567910 0.000211176 -0.000961178 7 1 0.000003569 0.000098161 0.000052595 8 1 -0.000003569 -0.000098161 0.000052595 9 1 0.000308363 0.000070798 -0.000141362 10 1 -0.000050697 -0.000052341 -0.000181302 11 1 0.000050697 0.000052341 -0.000181302 12 1 -0.000308363 -0.000070798 -0.000141362 13 1 -0.000118009 -0.000082073 -0.000009888 14 1 0.000118009 0.000082073 -0.000009888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102395 RMS 0.000386597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726087 RMS 0.000188605 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.03D-04 DEPred=-1.61D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.4000D+00 1.1326D+00 Trust test= 1.26D+00 RLast= 3.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.00673 0.01043 0.01612 0.02009 Eigenvalues --- 0.02630 0.02793 0.03994 0.04112 0.04243 Eigenvalues --- 0.04954 0.07686 0.07976 0.08288 0.09535 Eigenvalues --- 0.10582 0.10731 0.11032 0.11175 0.15864 Eigenvalues --- 0.16467 0.17303 0.31552 0.32677 0.34739 Eigenvalues --- 0.38654 0.40137 0.40141 0.40786 0.41056 Eigenvalues --- 0.41305 0.43980 0.44371 0.49704 0.67526 Eigenvalues --- 0.74817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.35039033D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23399 -0.10131 -0.13268 Iteration 1 RMS(Cart)= 0.02064866 RMS(Int)= 0.00036780 Iteration 2 RMS(Cart)= 0.00025747 RMS(Int)= 0.00030496 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030496 ClnCor: largest displacement from symmetrization is 3.95D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74118 -0.00036 -0.00146 -0.00016 -0.00135 2.73983 R2 2.53858 -0.00019 -0.00018 -0.00084 -0.00087 2.53771 R3 2.07815 -0.00009 0.00013 -0.00015 -0.00002 2.07813 R4 2.53858 -0.00019 -0.00018 -0.00084 -0.00087 2.53771 R5 2.07815 -0.00009 0.00013 -0.00015 -0.00002 2.07813 R6 2.80256 0.00073 -0.00108 0.00258 0.00138 2.80394 R7 2.07882 -0.00008 0.00039 -0.00021 0.00018 2.07901 R8 2.87159 0.00052 0.00014 0.00114 0.00099 2.87258 R9 2.12883 -0.00034 0.00049 -0.00121 -0.00072 2.12811 R10 2.12280 -0.00013 0.00104 -0.00102 0.00003 2.12283 R11 2.80256 0.00073 -0.00108 0.00258 0.00138 2.80394 R12 2.12280 -0.00013 0.00104 -0.00102 0.00003 2.12283 R13 2.12883 -0.00034 0.00049 -0.00121 -0.00072 2.12811 R14 2.07882 -0.00008 0.00039 -0.00021 0.00018 2.07901 A1 2.10176 0.00017 0.00099 0.00016 0.00085 2.10261 A2 2.05142 -0.00015 0.00013 -0.00097 -0.00069 2.05073 A3 2.13000 -0.00002 -0.00112 0.00081 -0.00016 2.12985 A4 2.10176 0.00017 0.00099 0.00016 0.00085 2.10261 A5 2.05142 -0.00015 0.00013 -0.00097 -0.00069 2.05073 A6 2.13000 -0.00002 -0.00112 0.00081 -0.00016 2.12985 A7 2.13164 0.00005 0.00344 0.00132 0.00407 2.13571 A8 2.12543 -0.00004 -0.00159 0.00025 -0.00100 2.12443 A9 2.02531 0.00000 -0.00185 -0.00136 -0.00288 2.02243 A10 1.99076 -0.00015 0.00619 0.00005 0.00497 1.99573 A11 1.88154 -0.00008 -0.00001 -0.00173 -0.00140 1.88013 A12 1.91428 0.00008 -0.00331 -0.00063 -0.00356 1.91072 A13 1.91074 -0.00003 0.00046 -0.00176 -0.00108 1.90966 A14 1.89951 0.00019 -0.00211 0.00258 0.00093 1.90044 A15 1.86277 0.00001 -0.00158 0.00155 -0.00020 1.86257 A16 1.99076 -0.00015 0.00619 0.00005 0.00497 1.99573 A17 1.89951 0.00019 -0.00211 0.00258 0.00093 1.90044 A18 1.91074 -0.00003 0.00046 -0.00176 -0.00108 1.90966 A19 1.91428 0.00008 -0.00331 -0.00063 -0.00356 1.91072 A20 1.88154 -0.00008 -0.00001 -0.00173 -0.00140 1.88013 A21 1.86277 0.00001 -0.00158 0.00155 -0.00020 1.86257 A22 2.13164 0.00005 0.00344 0.00132 0.00407 2.13571 A23 2.12543 -0.00004 -0.00159 0.00025 -0.00100 2.12443 A24 2.02531 0.00000 -0.00185 -0.00136 -0.00288 2.02243 D1 0.15484 -0.00004 -0.01079 -0.00230 -0.01317 0.14166 D2 -2.98555 -0.00001 -0.01151 -0.00169 -0.01323 -2.99877 D3 -2.98555 -0.00001 -0.01151 -0.00169 -0.01323 -2.99877 D4 0.15725 0.00002 -0.01224 -0.00107 -0.01328 0.14397 D5 0.03459 -0.00003 -0.00294 -0.00012 -0.00303 0.03156 D6 3.13103 0.00008 -0.00293 0.00569 0.00286 3.13389 D7 -3.10826 -0.00006 -0.00218 -0.00076 -0.00297 -3.11124 D8 -0.01183 0.00005 -0.00217 0.00504 0.00291 -0.00891 D9 0.03459 -0.00003 -0.00294 -0.00012 -0.00303 0.03156 D10 3.13103 0.00008 -0.00293 0.00569 0.00286 3.13389 D11 -3.10826 -0.00006 -0.00218 -0.00076 -0.00297 -3.11124 D12 -0.01183 0.00005 -0.00217 0.00504 0.00291 -0.00891 D13 -0.37647 0.00020 0.02749 0.00455 0.03219 -0.34428 D14 1.74932 0.00000 0.03198 0.00108 0.03304 1.78237 D15 -2.51199 0.00000 0.02830 0.00163 0.03016 -2.48183 D16 2.80785 0.00010 0.02748 -0.00098 0.02659 2.83444 D17 -1.34955 -0.00010 0.03198 -0.00444 0.02744 -1.32210 D18 0.67233 -0.00010 0.02830 -0.00390 0.02456 0.69689 D19 0.52114 -0.00036 -0.03813 -0.00701 -0.04515 0.47599 D20 2.66474 -0.00023 -0.03967 -0.00585 -0.04561 2.61913 D21 -1.58846 -0.00013 -0.04251 -0.00352 -0.04593 -1.63439 D22 -1.58846 -0.00013 -0.04251 -0.00352 -0.04593 -1.63439 D23 0.55513 0.00001 -0.04405 -0.00237 -0.04638 0.50875 D24 2.58512 0.00011 -0.04688 -0.00003 -0.04670 2.53842 D25 2.66474 -0.00023 -0.03967 -0.00585 -0.04561 2.61913 D26 -1.47486 -0.00009 -0.04121 -0.00470 -0.04606 -1.52092 D27 0.55513 0.00001 -0.04405 -0.00237 -0.04638 0.50875 D28 -0.37647 0.00020 0.02749 0.00455 0.03219 -0.34428 D29 2.80785 0.00010 0.02748 -0.00098 0.02659 2.83444 D30 -2.51199 0.00000 0.02830 0.00163 0.03016 -2.48183 D31 0.67233 -0.00010 0.02830 -0.00390 0.02456 0.69689 D32 1.74932 0.00000 0.03198 0.00108 0.03304 1.78237 D33 -1.34955 -0.00010 0.03198 -0.00444 0.02744 -1.32210 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.068256 0.001800 NO RMS Displacement 0.020633 0.001200 NO Predicted change in Energy=-3.473119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033183 0.724168 -1.284818 2 6 0 0.033183 -0.724168 -1.284818 3 6 0 -0.017474 -1.408179 -0.130290 4 6 0 -0.181176 -0.738143 1.183431 5 6 0 0.181176 0.738143 1.183431 6 6 0 0.017474 1.408179 -0.130290 7 1 0 0.126511 -1.228180 -2.257754 8 1 0 -0.126511 1.228180 -2.257754 9 1 0 -1.255347 -0.859950 1.498917 10 1 0 0.443614 -1.265926 1.953499 11 1 0 -0.443614 1.265926 1.953499 12 1 0 1.255347 0.859950 1.498917 13 1 0 -0.023989 2.507310 -0.106840 14 1 0 0.023989 -2.507310 -0.106840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449856 0.000000 3 C 2.424889 1.342897 0.000000 4 C 2.872718 2.477579 1.483782 0.000000 5 C 2.477579 2.872718 2.524286 1.520104 0.000000 6 C 1.342897 2.424889 2.816575 2.524286 1.483782 7 H 2.187183 1.099701 2.139914 3.489493 3.963731 8 H 1.099701 2.187183 3.389451 3.963731 3.489493 9 H 3.428162 3.070492 2.118300 1.126149 2.171872 10 H 3.830732 3.308875 2.138928 1.123353 2.162908 11 H 3.308875 3.830732 3.416813 2.162908 1.123353 12 H 3.070492 3.428162 3.069006 2.171872 1.126149 13 H 2.137127 3.439964 3.915565 3.496065 2.199283 14 H 3.439964 2.137127 1.100163 2.199283 3.496065 6 7 8 9 10 6 C 0.000000 7 H 3.389451 0.000000 8 H 2.139914 2.469357 0.000000 9 H 3.069006 4.019663 4.443774 0.000000 10 H 3.416813 4.223343 4.927500 1.804974 0.000000 11 H 2.138928 4.927500 4.223343 2.320540 2.682807 12 H 2.118300 4.443774 4.019663 3.043294 2.320540 13 H 1.100163 4.313116 2.504618 3.928503 4.324461 14 H 3.915565 2.504618 4.313116 2.632290 2.441744 11 12 13 14 11 H 0.000000 12 H 1.804974 0.000000 13 H 2.441744 2.632290 0.000000 14 H 4.324461 3.928503 5.014850 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027847 0.724393 1.271080 2 6 0 -0.027847 -0.724393 1.271080 3 6 0 0.027847 -1.408012 0.116552 4 6 0 0.186608 -0.736788 -1.197169 5 6 0 -0.186608 0.736788 -1.197169 6 6 0 -0.027847 1.408012 0.116552 7 1 0 -0.117460 -1.229079 2.244015 8 1 0 0.117460 1.229079 2.244015 9 1 0 1.261647 -0.850679 -1.512655 10 1 0 -0.434277 -1.269160 -1.967237 11 1 0 0.434277 1.269160 -1.967237 12 1 0 -1.261647 0.850679 -1.512655 13 1 0 0.005518 2.507419 0.093102 14 1 0 -0.005518 -2.507419 0.093102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1508960 5.0397622 2.6617731 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7608755472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003425 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=9.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277208786395E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013206 -0.000077933 0.000011351 2 6 0.000013206 0.000077933 0.000011351 3 6 -0.000225261 -0.000068286 0.000072477 4 6 0.000261115 -0.000301708 0.000035270 5 6 -0.000261115 0.000301708 0.000035270 6 6 0.000225261 0.000068286 0.000072477 7 1 0.000003358 0.000005209 0.000013718 8 1 -0.000003358 -0.000005209 0.000013718 9 1 0.000085359 0.000025268 -0.000052444 10 1 -0.000019248 0.000036287 -0.000063711 11 1 0.000019248 -0.000036287 -0.000063711 12 1 -0.000085359 -0.000025268 -0.000052444 13 1 -0.000007057 -0.000023772 -0.000016660 14 1 0.000007057 0.000023772 -0.000016660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301708 RMS 0.000108019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176274 RMS 0.000048407 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.98D-05 DEPred=-3.47D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.4000D+00 5.2083D-01 Trust test= 1.15D+00 RLast= 1.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00673 0.01043 0.01638 0.02009 Eigenvalues --- 0.02634 0.02793 0.03993 0.04103 0.04242 Eigenvalues --- 0.04845 0.07793 0.07970 0.08286 0.09529 Eigenvalues --- 0.10604 0.10732 0.11039 0.11175 0.15833 Eigenvalues --- 0.16442 0.17239 0.31544 0.32489 0.35643 Eigenvalues --- 0.38789 0.40137 0.40155 0.40785 0.41091 Eigenvalues --- 0.41305 0.44309 0.44368 0.50033 0.67494 Eigenvalues --- 0.74811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.69050413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17226 -0.05563 -0.08524 -0.03140 Iteration 1 RMS(Cart)= 0.01087262 RMS(Int)= 0.00015429 Iteration 2 RMS(Cart)= 0.00007199 RMS(Int)= 0.00014333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014333 ClnCor: largest displacement from symmetrization is 1.82D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73983 -0.00002 -0.00018 -0.00042 -0.00047 2.73936 R2 2.53771 0.00001 -0.00027 0.00014 -0.00006 2.53765 R3 2.07813 -0.00001 -0.00002 0.00006 0.00004 2.07818 R4 2.53771 0.00001 -0.00027 0.00014 -0.00006 2.53765 R5 2.07813 -0.00001 -0.00002 0.00006 0.00004 2.07818 R6 2.80394 -0.00010 -0.00031 -0.00051 -0.00088 2.80306 R7 2.07901 -0.00002 0.00015 -0.00002 0.00012 2.07913 R8 2.87258 0.00018 0.00034 0.00038 0.00058 2.87316 R9 2.12811 -0.00010 -0.00005 -0.00009 -0.00014 2.12798 R10 2.12283 -0.00007 0.00032 -0.00026 0.00006 2.12289 R11 2.80394 -0.00010 -0.00031 -0.00051 -0.00088 2.80306 R12 2.12283 -0.00007 0.00032 -0.00026 0.00006 2.12289 R13 2.12811 -0.00010 -0.00005 -0.00009 -0.00014 2.12798 R14 2.07901 -0.00002 0.00015 -0.00002 0.00012 2.07913 A1 2.10261 0.00005 0.00043 0.00029 0.00057 2.10318 A2 2.05073 -0.00002 -0.00009 -0.00012 -0.00014 2.05059 A3 2.12985 -0.00003 -0.00033 -0.00017 -0.00043 2.12942 A4 2.10261 0.00005 0.00043 0.00029 0.00057 2.10318 A5 2.05073 -0.00002 -0.00009 -0.00012 -0.00014 2.05059 A6 2.12985 -0.00003 -0.00033 -0.00017 -0.00043 2.12942 A7 2.13571 -0.00006 0.00202 -0.00036 0.00133 2.13704 A8 2.12443 0.00001 -0.00083 0.00006 -0.00061 2.12382 A9 2.02243 0.00005 -0.00114 0.00030 -0.00067 2.02176 A10 1.99573 0.00004 0.00317 0.00034 0.00291 1.99864 A11 1.88013 -0.00004 -0.00029 -0.00062 -0.00074 1.87939 A12 1.91072 0.00001 -0.00188 0.00077 -0.00094 1.90978 A13 1.90966 -0.00005 -0.00006 -0.00071 -0.00066 1.90900 A14 1.90044 0.00002 -0.00063 -0.00003 -0.00044 1.90000 A15 1.86257 0.00002 -0.00050 0.00025 -0.00034 1.86223 A16 1.99573 0.00004 0.00317 0.00034 0.00291 1.99864 A17 1.90044 0.00002 -0.00063 -0.00003 -0.00044 1.90000 A18 1.90966 -0.00005 -0.00006 -0.00071 -0.00066 1.90900 A19 1.91072 0.00001 -0.00188 0.00077 -0.00094 1.90978 A20 1.88013 -0.00004 -0.00029 -0.00062 -0.00074 1.87939 A21 1.86257 0.00002 -0.00050 0.00025 -0.00034 1.86223 A22 2.13571 -0.00006 0.00202 -0.00036 0.00133 2.13704 A23 2.12443 0.00001 -0.00083 0.00006 -0.00061 2.12382 A24 2.02243 0.00005 -0.00114 0.00030 -0.00067 2.02176 D1 0.14166 -0.00003 -0.00646 -0.00059 -0.00708 0.13458 D2 -2.99877 -0.00001 -0.00688 -0.00038 -0.00727 -3.00605 D3 -2.99877 -0.00001 -0.00688 -0.00038 -0.00727 -3.00605 D4 0.14397 0.00001 -0.00730 -0.00017 -0.00747 0.13651 D5 0.03156 -0.00001 -0.00157 0.00009 -0.00147 0.03009 D6 3.13389 0.00003 -0.00021 0.00030 0.00013 3.13402 D7 -3.11124 -0.00003 -0.00113 -0.00012 -0.00127 -3.11251 D8 -0.00891 0.00001 0.00024 0.00008 0.00033 -0.00858 D9 0.03156 -0.00001 -0.00157 0.00009 -0.00147 0.03009 D10 3.13389 0.00003 -0.00021 0.00030 0.00013 3.13402 D11 -3.11124 -0.00003 -0.00113 -0.00012 -0.00127 -3.11251 D12 -0.00891 0.00001 0.00024 0.00008 0.00033 -0.00858 D13 -0.34428 0.00009 0.01600 0.00086 0.01693 -0.32735 D14 1.78237 0.00002 0.01775 -0.00027 0.01746 1.79983 D15 -2.48183 0.00003 0.01598 0.00008 0.01616 -2.46567 D16 2.83444 0.00006 0.01470 0.00068 0.01542 2.84986 D17 -1.32210 -0.00001 0.01646 -0.00046 0.01595 -1.30615 D18 0.69689 0.00000 0.01469 -0.00011 0.01465 0.71154 D19 0.47599 -0.00010 -0.02227 -0.00112 -0.02340 0.45259 D20 2.61913 -0.00005 -0.02297 0.00009 -0.02293 2.59620 D21 -1.63439 -0.00004 -0.02396 -0.00003 -0.02395 -1.65834 D22 -1.63439 -0.00004 -0.02396 -0.00003 -0.02395 -1.65834 D23 0.50875 0.00002 -0.02466 0.00118 -0.02347 0.48528 D24 2.53842 0.00003 -0.02565 0.00106 -0.02449 2.51393 D25 2.61913 -0.00005 -0.02297 0.00009 -0.02293 2.59620 D26 -1.52092 0.00001 -0.02367 0.00129 -0.02245 -1.54337 D27 0.50875 0.00002 -0.02466 0.00118 -0.02347 0.48528 D28 -0.34428 0.00009 0.01600 0.00086 0.01693 -0.32735 D29 2.83444 0.00006 0.01470 0.00068 0.01542 2.84986 D30 -2.48183 0.00003 0.01598 0.00008 0.01616 -2.46567 D31 0.69689 0.00000 0.01469 -0.00011 0.01465 0.71154 D32 1.78237 0.00002 0.01775 -0.00027 0.01746 1.79983 D33 -1.32210 -0.00001 0.01646 -0.00046 0.01595 -1.30615 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.035915 0.001800 NO RMS Displacement 0.010870 0.001200 NO Predicted change in Energy=-7.498744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028619 0.724239 -1.285747 2 6 0 0.028619 -0.724239 -1.285747 3 6 0 -0.022205 -1.408401 -0.131352 4 6 0 -0.175109 -0.739762 1.183854 5 6 0 0.175109 0.739762 1.183854 6 6 0 0.022205 1.408401 -0.131352 7 1 0 0.115144 -1.228843 -2.259029 8 1 0 -0.115144 1.228843 -2.259029 9 1 0 -1.244401 -0.870604 1.511788 10 1 0 0.462620 -1.263929 1.945787 11 1 0 -0.462620 1.263929 1.945787 12 1 0 1.244401 0.870604 1.511788 13 1 0 -0.012628 2.507854 -0.109157 14 1 0 0.012628 -2.507854 -0.109157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449608 0.000000 3 C 2.425041 1.342866 0.000000 4 C 2.874663 2.478038 1.483315 0.000000 5 C 2.478038 2.874663 2.526521 1.520410 0.000000 6 C 1.342866 2.425041 2.817153 2.526521 1.483315 7 H 2.186887 1.099723 2.139653 3.489540 3.966415 8 H 1.099723 2.186887 3.389795 3.966415 3.489540 9 H 3.442071 3.077044 2.117286 1.126076 2.171596 10 H 3.825825 3.304910 2.137857 1.123383 2.162865 11 H 3.304910 3.825825 3.413183 2.162865 1.123383 12 H 3.077044 3.442071 3.081893 2.171596 1.126076 13 H 2.136798 3.439839 3.916331 3.499328 2.198470 14 H 3.439839 2.136798 1.100229 2.198470 3.499328 6 7 8 9 10 6 C 0.000000 7 H 3.389795 0.000000 8 H 2.139653 2.468452 0.000000 9 H 3.081893 4.024395 4.461162 0.000000 10 H 3.413183 4.219295 4.922215 1.804711 0.000000 11 H 2.137857 4.922215 4.219295 2.314254 2.691864 12 H 2.117286 4.461162 4.024395 3.037425 2.314254 13 H 1.100229 4.312909 2.503663 3.944453 4.321459 14 H 3.916331 2.503663 4.312909 2.624533 2.443898 11 12 13 14 11 H 0.000000 12 H 1.804711 0.000000 13 H 2.443898 2.624533 0.000000 14 H 4.321459 3.944453 5.015773 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026440 0.724321 1.271652 2 6 0 -0.026440 -0.724321 1.271652 3 6 0 0.026440 -1.408328 0.117257 4 6 0 0.177333 -0.739232 -1.197948 5 6 0 -0.177333 0.739232 -1.197948 6 6 0 -0.026440 1.408328 0.117257 7 1 0 -0.111447 -1.229184 2.244935 8 1 0 0.111447 1.229184 2.244935 9 1 0 1.247014 -0.866858 -1.525882 10 1 0 -0.458816 -1.265315 -1.959882 11 1 0 0.458816 1.265315 -1.959882 12 1 0 -1.247014 0.866858 -1.525882 13 1 0 0.005086 2.507881 0.095063 14 1 0 -0.005086 -2.507881 0.095063 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1493343 5.0388378 2.6583887 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7467328024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001753 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=5.08D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277129882738E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005673 0.000013609 0.000014124 2 6 0.000005673 -0.000013609 0.000014124 3 6 -0.000062290 -0.000033279 -0.000139073 4 6 0.000100057 -0.000047380 0.000153450 5 6 -0.000100057 0.000047380 0.000153450 6 6 0.000062290 0.000033279 -0.000139073 7 1 0.000001482 0.000002851 0.000001037 8 1 -0.000001482 -0.000002851 0.000001037 9 1 0.000003331 0.000015965 0.000002450 10 1 -0.000000653 -0.000004506 -0.000026941 11 1 0.000000653 0.000004506 -0.000026941 12 1 -0.000003331 -0.000015965 0.000002450 13 1 -0.000007398 -0.000010333 -0.000005047 14 1 0.000007398 0.000010333 -0.000005047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153450 RMS 0.000054233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124482 RMS 0.000025805 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.89D-06 DEPred=-7.50D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 2.4000D+00 2.7362D-01 Trust test= 1.05D+00 RLast= 9.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00673 0.01043 0.01633 0.02009 Eigenvalues --- 0.02636 0.02793 0.03993 0.04127 0.04242 Eigenvalues --- 0.04852 0.07836 0.07962 0.08285 0.09526 Eigenvalues --- 0.10604 0.10732 0.11053 0.11175 0.15883 Eigenvalues --- 0.16427 0.17206 0.31540 0.32625 0.35754 Eigenvalues --- 0.39003 0.40136 0.40190 0.40785 0.41091 Eigenvalues --- 0.41305 0.44366 0.44520 0.50027 0.67475 Eigenvalues --- 0.74817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.74367342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02770 0.12770 -0.13238 -0.01558 -0.00744 Iteration 1 RMS(Cart)= 0.00500670 RMS(Int)= 0.00005515 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005378 ClnCor: largest displacement from symmetrization is 3.45D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73936 0.00000 -0.00024 0.00005 -0.00014 2.73922 R2 2.53765 -0.00002 -0.00016 0.00001 -0.00012 2.53753 R3 2.07818 0.00000 0.00000 0.00003 0.00003 2.07820 R4 2.53765 -0.00002 -0.00016 0.00001 -0.00012 2.53753 R5 2.07818 0.00000 0.00000 0.00003 0.00003 2.07820 R6 2.80306 0.00012 0.00008 0.00002 0.00008 2.80314 R7 2.07913 -0.00001 0.00006 0.00000 0.00006 2.07919 R8 2.87316 0.00005 0.00020 -0.00001 0.00013 2.87329 R9 2.12798 0.00000 -0.00009 0.00009 -0.00001 2.12797 R10 2.12289 -0.00002 0.00008 -0.00003 0.00004 2.12293 R11 2.80306 0.00012 0.00008 0.00002 0.00008 2.80314 R12 2.12289 -0.00002 0.00008 -0.00003 0.00004 2.12293 R13 2.12798 0.00000 -0.00009 0.00009 -0.00001 2.12797 R14 2.07913 -0.00001 0.00006 0.00000 0.00006 2.07919 A1 2.10318 0.00001 0.00021 -0.00001 0.00015 2.10332 A2 2.05059 -0.00001 -0.00010 0.00004 -0.00004 2.05055 A3 2.12942 -0.00001 -0.00011 -0.00003 -0.00011 2.12931 A4 2.10318 0.00001 0.00021 -0.00001 0.00015 2.10332 A5 2.05059 -0.00001 -0.00010 0.00004 -0.00004 2.05055 A6 2.12942 -0.00001 -0.00011 -0.00003 -0.00011 2.12931 A7 2.13704 0.00001 0.00094 0.00002 0.00084 2.13788 A8 2.12382 -0.00001 -0.00031 -0.00002 -0.00027 2.12355 A9 2.02176 0.00000 -0.00060 0.00000 -0.00055 2.02121 A10 1.99864 -0.00002 0.00134 0.00001 0.00112 1.99976 A11 1.87939 0.00000 -0.00025 0.00004 -0.00014 1.87926 A12 1.90978 0.00001 -0.00084 0.00005 -0.00072 1.90906 A13 1.90900 -0.00001 -0.00016 -0.00019 -0.00030 1.90870 A14 1.90000 0.00002 -0.00003 0.00002 0.00007 1.90007 A15 1.86223 0.00000 -0.00014 0.00006 -0.00012 1.86211 A16 1.99864 -0.00002 0.00134 0.00001 0.00112 1.99976 A17 1.90000 0.00002 -0.00003 0.00002 0.00007 1.90007 A18 1.90900 -0.00001 -0.00016 -0.00019 -0.00030 1.90870 A19 1.90978 0.00001 -0.00084 0.00005 -0.00072 1.90906 A20 1.87939 0.00000 -0.00025 0.00004 -0.00014 1.87926 A21 1.86223 0.00000 -0.00014 0.00006 -0.00012 1.86211 A22 2.13704 0.00001 0.00094 0.00002 0.00084 2.13788 A23 2.12382 -0.00001 -0.00031 -0.00002 -0.00027 2.12355 A24 2.02176 0.00000 -0.00060 0.00000 -0.00055 2.02121 D1 0.13458 -0.00001 -0.00311 -0.00008 -0.00320 0.13138 D2 -3.00605 0.00000 -0.00321 -0.00005 -0.00326 -3.00931 D3 -3.00605 0.00000 -0.00321 -0.00005 -0.00326 -3.00931 D4 0.13651 0.00000 -0.00330 -0.00003 -0.00332 0.13318 D5 0.03009 -0.00001 -0.00073 0.00003 -0.00070 0.02939 D6 3.13402 0.00000 0.00028 -0.00009 0.00021 3.13423 D7 -3.11251 -0.00001 -0.00064 0.00000 -0.00064 -3.11315 D8 -0.00858 0.00000 0.00038 -0.00011 0.00028 -0.00831 D9 0.03009 -0.00001 -0.00073 0.00003 -0.00070 0.02939 D10 3.13402 0.00000 0.00028 -0.00009 0.00021 3.13423 D11 -3.11251 -0.00001 -0.00064 0.00000 -0.00064 -3.11315 D12 -0.00858 0.00000 0.00038 -0.00011 0.00028 -0.00831 D13 -0.32735 0.00003 0.00765 0.00006 0.00773 -0.31962 D14 1.79983 -0.00001 0.00814 -0.00014 0.00799 1.80782 D15 -2.46567 0.00000 0.00738 -0.00002 0.00740 -2.45826 D16 2.84986 0.00002 0.00669 0.00016 0.00686 2.85672 D17 -1.30615 -0.00002 0.00717 -0.00003 0.00712 -1.29903 D18 0.71154 -0.00001 0.00642 0.00009 0.00653 0.71807 D19 0.45259 -0.00005 -0.01069 -0.00010 -0.01079 0.44180 D20 2.59620 -0.00003 -0.01087 0.00000 -0.01089 2.58531 D21 -1.65834 -0.00002 -0.01115 -0.00003 -0.01116 -1.66949 D22 -1.65834 -0.00002 -0.01115 -0.00003 -0.01116 -1.66949 D23 0.48528 0.00000 -0.01134 0.00007 -0.01126 0.47402 D24 2.51393 0.00000 -0.01162 0.00005 -0.01153 2.50240 D25 2.59620 -0.00003 -0.01087 0.00000 -0.01089 2.58531 D26 -1.54337 -0.00001 -0.01106 0.00009 -0.01099 -1.55436 D27 0.48528 0.00000 -0.01134 0.00007 -0.01126 0.47402 D28 -0.32735 0.00003 0.00765 0.00006 0.00773 -0.31962 D29 2.84986 0.00002 0.00669 0.00016 0.00686 2.85672 D30 -2.46567 0.00000 0.00738 -0.00002 0.00740 -2.45826 D31 0.71154 -0.00001 0.00642 0.00009 0.00653 0.71807 D32 1.79983 -0.00001 0.00814 -0.00014 0.00799 1.80782 D33 -1.30615 -0.00002 0.00717 -0.00003 0.00712 -1.29903 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.016471 0.001800 NO RMS Displacement 0.005006 0.001200 NO Predicted change in Energy=-1.421975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026532 0.724281 -1.286313 2 6 0 0.026532 -0.724281 -1.286313 3 6 0 -0.024399 -1.408361 -0.131950 4 6 0 -0.172376 -0.740440 1.184233 5 6 0 0.172376 0.740440 1.184233 6 6 0 0.024399 1.408361 -0.131950 7 1 0 0.109988 -1.229161 -2.259736 8 1 0 -0.109988 1.229161 -2.259736 9 1 0 -1.239346 -0.875339 1.518021 10 1 0 0.471336 -1.263267 1.942076 11 1 0 -0.471336 1.263267 1.942076 12 1 0 1.239346 0.875339 1.518021 13 1 0 -0.007532 2.507943 -0.110185 14 1 0 0.007532 -2.507943 -0.110185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449533 0.000000 3 C 2.425020 1.342801 0.000000 4 C 2.875809 2.478593 1.483360 0.000000 5 C 2.478593 2.875809 2.527530 1.520481 0.000000 6 C 1.342801 2.425020 2.817145 2.527530 1.483360 7 H 2.186807 1.099737 2.139543 3.489915 3.967890 8 H 1.099737 2.186807 3.389885 3.967890 3.489915 9 H 3.448766 3.080512 2.117219 1.126071 2.171431 10 H 3.823705 3.303158 2.137380 1.123405 2.162995 11 H 3.303158 3.823705 3.411589 2.162995 1.123405 12 H 3.080512 3.448766 3.087837 2.171431 1.126071 13 H 2.136607 3.439725 3.916401 3.500670 2.198170 14 H 3.439725 2.136607 1.100261 2.198170 3.500670 6 7 8 9 10 6 C 0.000000 7 H 3.389885 0.000000 8 H 2.139543 2.468144 0.000000 9 H 3.087837 4.027076 4.469431 0.000000 10 H 3.411589 4.217460 4.919895 1.804645 0.000000 11 H 2.137380 4.919895 4.217460 2.311557 2.696666 12 H 2.117219 4.469431 4.027076 3.034598 2.311557 13 H 1.100261 4.312810 2.503268 3.951584 4.320083 14 H 3.916401 2.503268 4.312810 2.621289 2.444608 11 12 13 14 11 H 0.000000 12 H 1.804645 0.000000 13 H 2.444608 2.621289 0.000000 14 H 4.320083 3.951584 5.015909 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025807 0.724307 1.272040 2 6 0 -0.025807 -0.724307 1.272040 3 6 0 0.025807 -1.408336 0.117677 4 6 0 0.173117 -0.740268 -1.198506 5 6 0 -0.173117 0.740268 -1.198506 6 6 0 -0.025807 1.408336 0.117677 7 1 0 -0.108758 -1.229271 2.245463 8 1 0 0.108758 1.229271 2.245463 9 1 0 1.240221 -0.874098 -1.532294 10 1 0 -0.470072 -1.263738 -1.956349 11 1 0 0.470072 1.263738 -1.956349 12 1 0 -1.240221 0.874098 -1.532294 13 1 0 0.005023 2.507949 0.095912 14 1 0 -0.005023 -2.507949 0.095912 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491222 5.0371959 2.6567004 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7377588756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000801 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277115267720E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000970 -0.000005458 0.000003970 2 6 0.000000970 0.000005458 0.000003970 3 6 -0.000023940 -0.000015032 -0.000025198 4 6 0.000033923 -0.000026342 0.000029013 5 6 -0.000033923 0.000026342 0.000029013 6 6 0.000023940 0.000015032 -0.000025198 7 1 0.000000827 0.000002455 0.000001807 8 1 -0.000000827 -0.000002455 0.000001807 9 1 -0.000002665 0.000001936 0.000001843 10 1 0.000001799 -0.000000549 -0.000008800 11 1 -0.000001799 0.000000549 -0.000008800 12 1 0.000002665 -0.000001936 0.000001843 13 1 -0.000001690 -0.000004270 -0.000002635 14 1 0.000001690 0.000004270 -0.000002635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033923 RMS 0.000014310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028216 RMS 0.000006603 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.46D-06 DEPred=-1.42D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 2.4000D+00 1.2724D-01 Trust test= 1.03D+00 RLast= 4.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00673 0.01043 0.01640 0.02009 Eigenvalues --- 0.02639 0.02793 0.03993 0.04127 0.04242 Eigenvalues --- 0.04848 0.07921 0.07967 0.08284 0.09524 Eigenvalues --- 0.10608 0.10733 0.11062 0.11175 0.15881 Eigenvalues --- 0.16419 0.17190 0.31537 0.32493 0.36374 Eigenvalues --- 0.39302 0.40136 0.40168 0.40784 0.41129 Eigenvalues --- 0.41305 0.44366 0.44922 0.50027 0.67466 Eigenvalues --- 0.74809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.21183965D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37395 -0.29662 -0.07637 0.00090 -0.00187 Iteration 1 RMS(Cart)= 0.00283467 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 ClnCor: largest displacement from symmetrization is 9.47D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73922 -0.00001 -0.00008 -0.00003 -0.00010 2.73912 R2 2.53753 0.00000 -0.00005 0.00000 -0.00005 2.53748 R3 2.07820 0.00000 0.00001 0.00000 0.00001 2.07821 R4 2.53753 0.00000 -0.00005 0.00000 -0.00005 2.53748 R5 2.07820 0.00000 0.00001 0.00000 0.00001 2.07821 R6 2.80314 0.00002 -0.00004 0.00000 -0.00004 2.80310 R7 2.07919 0.00000 0.00003 0.00000 0.00003 2.07922 R8 2.87329 0.00003 0.00010 0.00002 0.00011 2.87340 R9 2.12797 0.00000 -0.00002 0.00003 0.00001 2.12798 R10 2.12293 0.00000 0.00002 0.00002 0.00004 2.12296 R11 2.80314 0.00002 -0.00004 0.00000 -0.00004 2.80310 R12 2.12293 0.00000 0.00002 0.00002 0.00004 2.12296 R13 2.12797 0.00000 -0.00002 0.00003 0.00001 2.12798 R14 2.07919 0.00000 0.00003 0.00000 0.00003 2.07922 A1 2.10332 0.00001 0.00010 0.00002 0.00011 2.10343 A2 2.05055 -0.00001 -0.00003 -0.00002 -0.00004 2.05051 A3 2.12931 0.00000 -0.00007 0.00001 -0.00007 2.12924 A4 2.10332 0.00001 0.00010 0.00002 0.00011 2.10343 A5 2.05055 -0.00001 -0.00003 -0.00002 -0.00004 2.05051 A6 2.12931 0.00000 -0.00007 0.00001 -0.00007 2.12924 A7 2.13788 0.00000 0.00044 -0.00002 0.00040 2.13829 A8 2.12355 0.00000 -0.00016 0.00001 -0.00015 2.12341 A9 2.02121 0.00000 -0.00027 0.00001 -0.00024 2.02097 A10 1.99976 0.00000 0.00068 0.00000 0.00065 2.00041 A11 1.87926 0.00000 -0.00011 0.00002 -0.00008 1.87918 A12 1.90906 0.00000 -0.00036 -0.00003 -0.00038 1.90868 A13 1.90870 0.00000 -0.00016 0.00003 -0.00013 1.90858 A14 1.90007 0.00001 -0.00002 -0.00002 -0.00003 1.90004 A15 1.86211 0.00000 -0.00007 -0.00001 -0.00009 1.86203 A16 1.99976 0.00000 0.00068 0.00000 0.00065 2.00041 A17 1.90007 0.00001 -0.00002 -0.00002 -0.00003 1.90004 A18 1.90870 0.00000 -0.00016 0.00003 -0.00013 1.90858 A19 1.90906 0.00000 -0.00036 -0.00003 -0.00038 1.90868 A20 1.87926 0.00000 -0.00011 0.00002 -0.00008 1.87918 A21 1.86211 0.00000 -0.00007 -0.00001 -0.00009 1.86203 A22 2.13788 0.00000 0.00044 -0.00002 0.00040 2.13829 A23 2.12355 0.00000 -0.00016 0.00001 -0.00015 2.12341 A24 2.02121 0.00000 -0.00027 0.00001 -0.00024 2.02097 D1 0.13138 0.00000 -0.00181 0.00000 -0.00181 0.12957 D2 -3.00931 0.00000 -0.00185 0.00002 -0.00183 -3.01114 D3 -3.00931 0.00000 -0.00185 0.00002 -0.00183 -3.01114 D4 0.13318 0.00000 -0.00190 0.00004 -0.00185 0.13133 D5 0.02939 0.00000 -0.00039 0.00000 -0.00039 0.02899 D6 3.13423 0.00000 0.00009 -0.00001 0.00008 3.13431 D7 -3.11315 0.00000 -0.00034 -0.00003 -0.00037 -3.11352 D8 -0.00831 0.00000 0.00014 -0.00003 0.00011 -0.00820 D9 0.02939 0.00000 -0.00039 0.00000 -0.00039 0.02899 D10 3.13423 0.00000 0.00009 -0.00001 0.00008 3.13431 D11 -3.11315 0.00000 -0.00034 -0.00003 -0.00037 -3.11352 D12 -0.00831 0.00000 0.00014 -0.00003 0.00011 -0.00820 D13 -0.31962 0.00001 0.00435 0.00001 0.00436 -0.31525 D14 1.80782 0.00000 0.00451 0.00006 0.00457 1.81239 D15 -2.45826 0.00000 0.00417 0.00005 0.00423 -2.45404 D16 2.85672 0.00001 0.00390 0.00001 0.00391 2.86063 D17 -1.29903 0.00000 0.00405 0.00007 0.00412 -1.29491 D18 0.71807 0.00000 0.00371 0.00006 0.00377 0.72185 D19 0.44180 -0.00001 -0.00605 0.00000 -0.00606 0.43574 D20 2.58531 -0.00001 -0.00606 -0.00005 -0.00612 2.57919 D21 -1.66949 -0.00001 -0.00625 -0.00006 -0.00631 -1.67580 D22 -1.66949 -0.00001 -0.00625 -0.00006 -0.00631 -1.67580 D23 0.47402 0.00000 -0.00626 -0.00011 -0.00637 0.46765 D24 2.50240 0.00000 -0.00645 -0.00011 -0.00655 2.49584 D25 2.58531 -0.00001 -0.00606 -0.00005 -0.00612 2.57919 D26 -1.55436 0.00000 -0.00607 -0.00010 -0.00618 -1.56054 D27 0.47402 0.00000 -0.00626 -0.00011 -0.00637 0.46765 D28 -0.31962 0.00001 0.00435 0.00001 0.00436 -0.31525 D29 2.85672 0.00001 0.00390 0.00001 0.00391 2.86063 D30 -2.45826 0.00000 0.00417 0.00005 0.00423 -2.45404 D31 0.71807 0.00000 0.00371 0.00006 0.00377 0.72185 D32 1.80782 0.00000 0.00451 0.00006 0.00457 1.81239 D33 -1.29903 0.00000 0.00405 0.00007 0.00412 -1.29491 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009312 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-2.329076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025351 0.724297 -1.286593 2 6 0 0.025351 -0.724297 -1.286593 3 6 0 -0.025642 -1.408370 -0.132259 4 6 0 -0.170839 -0.740827 1.184399 5 6 0 0.170839 0.740827 1.184399 6 6 0 0.025642 1.408370 -0.132259 7 1 0 0.107082 -1.229305 -2.260103 8 1 0 -0.107082 1.229305 -2.260103 9 1 0 -1.236474 -0.878054 1.521507 10 1 0 0.476263 -1.262820 1.939955 11 1 0 -0.476263 1.262820 1.939955 12 1 0 1.236474 0.878054 1.521507 13 1 0 -0.004612 2.508021 -0.110761 14 1 0 0.004612 -2.508021 -0.110761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449481 0.000000 3 C 2.425027 1.342774 0.000000 4 C 2.876379 2.478823 1.483336 0.000000 5 C 2.478823 2.876379 2.528091 1.520540 0.000000 6 C 1.342774 2.425027 2.817207 2.528091 1.483336 7 H 2.186737 1.099743 2.139486 3.490050 3.968637 8 H 1.099743 2.186737 3.389938 3.968637 3.490050 9 H 3.452502 3.082412 2.117142 1.126078 2.171392 10 H 3.822416 3.302112 2.137093 1.123424 2.163041 11 H 3.302112 3.822416 3.410629 2.163041 1.123424 12 H 3.082412 3.452502 3.091215 2.171392 1.126078 13 H 2.136511 3.439674 3.916507 3.501440 2.197999 14 H 3.439674 2.136511 1.100277 2.197999 3.501440 6 7 8 9 10 6 C 0.000000 7 H 3.389938 0.000000 8 H 2.139486 2.467919 0.000000 9 H 3.091215 4.028535 4.474043 0.000000 10 H 3.410629 4.216386 4.918482 1.804609 0.000000 11 H 2.137093 4.918482 4.216386 2.310056 2.699289 12 H 2.117142 4.474043 4.028535 3.033049 2.310056 13 H 1.100277 4.312743 2.503056 3.955665 4.319250 14 H 3.916507 2.503056 4.312743 2.619425 2.445080 11 12 13 14 11 H 0.000000 12 H 1.804609 0.000000 13 H 2.445080 2.619425 0.000000 14 H 4.319250 3.955665 5.016050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025450 0.724294 1.272224 2 6 0 -0.025450 -0.724294 1.272224 3 6 0 0.025450 -1.408374 0.117890 4 6 0 0.170738 -0.740850 -1.198768 5 6 0 -0.170738 0.740850 -1.198768 6 6 0 -0.025450 1.408374 0.117890 7 1 0 -0.107250 -1.229290 2.245734 8 1 0 0.107250 1.229290 2.245734 9 1 0 1.236354 -0.878223 -1.535876 10 1 0 -0.476436 -1.262755 -1.954324 11 1 0 0.476436 1.262755 -1.954324 12 1 0 -1.236354 0.878223 -1.535876 13 1 0 0.004954 2.508020 0.096392 14 1 0 -0.004954 -2.508020 0.096392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7331907725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000453 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112845219E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000318 -0.000001209 -0.000000307 2 6 0.000000318 0.000001209 -0.000000307 3 6 -0.000001628 -0.000001699 -0.000003045 4 6 0.000002890 -0.000000359 0.000002279 5 6 -0.000002890 0.000000359 0.000002279 6 6 0.000001628 0.000001699 -0.000003045 7 1 0.000000020 0.000000143 0.000000636 8 1 -0.000000020 -0.000000143 0.000000636 9 1 -0.000001217 0.000000385 0.000001279 10 1 0.000000975 -0.000000570 -0.000000555 11 1 -0.000000975 0.000000570 -0.000000555 12 1 0.000001217 -0.000000385 0.000001279 13 1 -0.000000130 -0.000000923 -0.000000286 14 1 0.000000130 0.000000923 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002902 RMS 0.000000732 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.42D-07 DEPred=-2.33D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.40D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00673 0.01043 0.01637 0.02009 Eigenvalues --- 0.02640 0.02793 0.03993 0.04132 0.04241 Eigenvalues --- 0.04845 0.07931 0.07965 0.08284 0.09523 Eigenvalues --- 0.10610 0.10733 0.11064 0.11175 0.15892 Eigenvalues --- 0.16414 0.17181 0.31536 0.32511 0.36347 Eigenvalues --- 0.39379 0.40136 0.40144 0.40784 0.41130 Eigenvalues --- 0.41305 0.44365 0.45064 0.50012 0.67460 Eigenvalues --- 0.74808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.38100090D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17882 -0.16453 -0.02401 0.00604 0.00368 Iteration 1 RMS(Cart)= 0.00039984 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 7.68D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73912 0.00000 -0.00001 0.00000 -0.00002 2.73911 R2 2.53748 0.00000 -0.00001 0.00000 -0.00001 2.53747 R3 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R4 2.53748 0.00000 -0.00001 0.00000 -0.00001 2.53747 R5 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R6 2.80310 0.00000 0.00000 0.00000 -0.00001 2.80309 R7 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 R8 2.87340 0.00000 0.00001 0.00000 0.00001 2.87341 R9 2.12798 0.00000 0.00001 0.00000 0.00000 2.12798 R10 2.12296 0.00000 0.00001 0.00000 0.00001 2.12297 R11 2.80310 0.00000 0.00000 0.00000 -0.00001 2.80309 R12 2.12296 0.00000 0.00001 0.00000 0.00001 2.12297 R13 2.12798 0.00000 0.00001 0.00000 0.00000 2.12798 R14 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 A1 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A2 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A3 2.12924 0.00000 -0.00001 0.00000 -0.00001 2.12923 A4 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A5 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A6 2.12924 0.00000 -0.00001 0.00000 -0.00001 2.12923 A7 2.13829 0.00000 0.00006 0.00000 0.00006 2.13835 A8 2.12341 0.00000 -0.00002 0.00000 -0.00002 2.12338 A9 2.02097 0.00000 -0.00003 0.00000 -0.00004 2.02093 A10 2.00041 0.00000 0.00009 0.00000 0.00009 2.00050 A11 1.87918 0.00000 0.00000 0.00001 0.00000 1.87918 A12 1.90868 0.00000 -0.00006 0.00000 -0.00006 1.90862 A13 1.90858 0.00000 -0.00002 0.00000 -0.00002 1.90856 A14 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A15 1.86203 0.00000 -0.00001 0.00000 -0.00001 1.86201 A16 2.00041 0.00000 0.00009 0.00000 0.00009 2.00050 A17 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A18 1.90858 0.00000 -0.00002 0.00000 -0.00002 1.90856 A19 1.90868 0.00000 -0.00006 0.00000 -0.00006 1.90862 A20 1.87918 0.00000 0.00000 0.00001 0.00000 1.87918 A21 1.86203 0.00000 -0.00001 0.00000 -0.00001 1.86201 A22 2.13829 0.00000 0.00006 0.00000 0.00006 2.13835 A23 2.12341 0.00000 -0.00002 0.00000 -0.00002 2.12338 A24 2.02097 0.00000 -0.00003 0.00000 -0.00004 2.02093 D1 0.12957 0.00000 -0.00025 0.00000 -0.00025 0.12932 D2 -3.01114 0.00000 -0.00025 0.00000 -0.00025 -3.01140 D3 -3.01114 0.00000 -0.00025 0.00000 -0.00025 -3.01140 D4 0.13133 0.00000 -0.00026 0.00000 -0.00026 0.13107 D5 0.02899 0.00000 -0.00006 0.00000 -0.00006 0.02894 D6 3.13431 0.00000 0.00001 0.00000 0.00001 3.13432 D7 -3.11352 0.00000 -0.00005 0.00000 -0.00005 -3.11357 D8 -0.00820 0.00000 0.00001 0.00001 0.00002 -0.00819 D9 0.02899 0.00000 -0.00006 0.00000 -0.00006 0.02894 D10 3.13431 0.00000 0.00001 0.00000 0.00001 3.13432 D11 -3.11352 0.00000 -0.00005 0.00000 -0.00005 -3.11357 D12 -0.00820 0.00000 0.00001 0.00001 0.00002 -0.00819 D13 -0.31525 0.00000 0.00061 0.00000 0.00061 -0.31464 D14 1.81239 0.00000 0.00064 0.00001 0.00065 1.81303 D15 -2.45404 0.00000 0.00059 0.00000 0.00060 -2.45344 D16 2.86063 0.00000 0.00055 0.00000 0.00055 2.86118 D17 -1.29491 0.00000 0.00058 0.00000 0.00058 -1.29433 D18 0.72185 0.00000 0.00054 0.00000 0.00053 0.72238 D19 0.43574 0.00000 -0.00084 0.00000 -0.00085 0.43489 D20 2.57919 0.00000 -0.00086 -0.00001 -0.00087 2.57832 D21 -1.67580 0.00000 -0.00089 -0.00001 -0.00090 -1.67670 D22 -1.67580 0.00000 -0.00089 -0.00001 -0.00090 -1.67670 D23 0.46765 0.00000 -0.00090 -0.00001 -0.00092 0.46673 D24 2.49584 0.00000 -0.00093 -0.00002 -0.00094 2.49490 D25 2.57919 0.00000 -0.00086 -0.00001 -0.00087 2.57832 D26 -1.56054 0.00000 -0.00087 -0.00001 -0.00089 -1.56143 D27 0.46765 0.00000 -0.00090 -0.00001 -0.00092 0.46673 D28 -0.31525 0.00000 0.00061 0.00000 0.00061 -0.31464 D29 2.86063 0.00000 0.00055 0.00000 0.00055 2.86118 D30 -2.45404 0.00000 0.00059 0.00000 0.00060 -2.45344 D31 0.72185 0.00000 0.00054 0.00000 0.00053 0.72238 D32 1.81239 0.00000 0.00064 0.00001 0.00065 1.81303 D33 -1.29491 0.00000 0.00058 0.00000 0.00058 -1.29433 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.916474D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5179 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.4855 -DE/DX = 0.0 ! ! A3 A(6,1,8) 121.9966 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5179 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.4855 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.9966 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5148 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6622 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.793 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6153 -DE/DX = 0.0 ! ! A11 A(3,4,9) 107.6689 -DE/DX = 0.0 ! ! A12 A(3,4,10) 109.3592 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.3534 -DE/DX = 0.0 ! ! A14 A(5,4,10) 108.8643 -DE/DX = 0.0 ! ! A15 A(9,4,10) 106.6863 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6153 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.8643 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.3534 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.3592 -DE/DX = 0.0 ! ! A20 A(6,5,12) 107.6689 -DE/DX = 0.0 ! ! A21 A(11,5,12) 106.6863 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5148 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.6622 -DE/DX = 0.0 ! ! A24 A(5,6,13) 115.793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4239 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -172.5257 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -172.5257 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 7.5246 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6612 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.5827 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.3914 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.4699 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6612 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5827 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -178.3914 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.4699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0627 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 103.842 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -140.6061 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 163.9021 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -74.1931 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 41.3587 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.966 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 147.7767 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -96.0163 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -96.0163 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 26.7944 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 143.0013 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 147.7767 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -89.4126 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 26.7944 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0627 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 163.9021 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -140.6061 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 41.3587 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 103.842 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -74.1931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025351 0.724297 -1.286593 2 6 0 0.025351 -0.724297 -1.286593 3 6 0 -0.025642 -1.408370 -0.132259 4 6 0 -0.170839 -0.740827 1.184399 5 6 0 0.170839 0.740827 1.184399 6 6 0 0.025642 1.408370 -0.132259 7 1 0 0.107082 -1.229305 -2.260103 8 1 0 -0.107082 1.229305 -2.260103 9 1 0 -1.236474 -0.878054 1.521507 10 1 0 0.476263 -1.262820 1.939955 11 1 0 -0.476263 1.262820 1.939955 12 1 0 1.236474 0.878054 1.521507 13 1 0 -0.004612 2.508021 -0.110761 14 1 0 0.004612 -2.508021 -0.110761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449481 0.000000 3 C 2.425027 1.342774 0.000000 4 C 2.876379 2.478823 1.483336 0.000000 5 C 2.478823 2.876379 2.528091 1.520540 0.000000 6 C 1.342774 2.425027 2.817207 2.528091 1.483336 7 H 2.186737 1.099743 2.139486 3.490050 3.968637 8 H 1.099743 2.186737 3.389938 3.968637 3.490050 9 H 3.452502 3.082412 2.117142 1.126078 2.171392 10 H 3.822416 3.302112 2.137093 1.123424 2.163041 11 H 3.302112 3.822416 3.410629 2.163041 1.123424 12 H 3.082412 3.452502 3.091215 2.171392 1.126078 13 H 2.136511 3.439674 3.916507 3.501440 2.197999 14 H 3.439674 2.136511 1.100277 2.197999 3.501440 6 7 8 9 10 6 C 0.000000 7 H 3.389938 0.000000 8 H 2.139486 2.467919 0.000000 9 H 3.091215 4.028535 4.474043 0.000000 10 H 3.410629 4.216386 4.918482 1.804609 0.000000 11 H 2.137093 4.918482 4.216386 2.310056 2.699289 12 H 2.117142 4.474043 4.028535 3.033049 2.310056 13 H 1.100277 4.312743 2.503056 3.955665 4.319250 14 H 3.916507 2.503056 4.312743 2.619425 2.445080 11 12 13 14 11 H 0.000000 12 H 1.804609 0.000000 13 H 2.445080 2.619425 0.000000 14 H 4.319250 3.955665 5.016050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025450 0.724294 1.272224 2 6 0 -0.025450 -0.724294 1.272224 3 6 0 0.025450 -1.408374 0.117890 4 6 0 0.170738 -0.740850 -1.198768 5 6 0 -0.170738 0.740850 -1.198768 6 6 0 -0.025450 1.408374 0.117890 7 1 0 -0.107250 -1.229290 2.245734 8 1 0 0.107250 1.229290 2.245734 9 1 0 1.236354 -0.878223 -1.535876 10 1 0 -0.476436 -1.262755 -1.954324 11 1 0 0.476436 1.262755 -1.954324 12 1 0 -1.236354 0.878223 -1.535876 13 1 0 0.004954 2.508020 0.096392 14 1 0 -0.004954 -2.508020 0.096392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15737 -1.15728 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61859 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140046 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129150 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154913 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912181 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913749 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913749 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912181 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.877233 0.000000 14 H 0.000000 0.877233 Mulliken charges: 1 1 C -0.140046 2 C -0.140046 3 C -0.154913 4 C -0.129150 5 C -0.129150 6 C -0.154913 7 H 0.127272 8 H 0.127272 9 H 0.087819 10 H 0.086251 11 H 0.086251 12 H 0.087819 13 H 0.122767 14 H 0.122767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012775 2 C -0.012775 3 C -0.032146 4 C 0.044920 5 C 0.044920 6 C -0.032146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317331907725D+02 E-N=-2.214850751302D+02 KE=-2.018626707023D+01 Symmetry A KE=-1.162023588167D+01 Symmetry B KE=-8.566031188566D+00 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RAM1|ZDO|C6H8|PW1413|08-Feb-2016|0 ||# opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine||psr wcyclohexadieneopt1||0,1|C,-0.0253506389,0.7242970278,-1.2865928351|C, 0.0253506389,-0.7242970308,-1.2865928335|C,-0.0256420856,-1.4083702137 ,-0.1322592273|C,-0.17083883,-0.7408267604,1.1843993425|C,0.17083883,0 .7408267632,1.1843993408|C,0.0256420856,1.4083702134,-0.1322592306|H,0 .107082314,-1.2293045203,-2.2601031623|H,-0.107082314,1.229304515,-2.2 601031652|H,-1.2364739815,-0.8780537109,1.5215066103|H,0.4762630776,-1 .2628197636,1.9399552098|H,-0.4762630776,1.2628197681,1.9399552069|H,1 .2364739815,0.8780537144,1.5215066083|H,-0.0046116976,2.5080209538,-0. 1107611276|H,0.0046116976,-2.5080209541,-0.1107611218||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0277113|RMSD=3.250e-009|RMSF=1.316e-006|Dipol e=0.,0.,0.1696989|PG=C02 [X(C6H8)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 13:04:41 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" ---------------------- psrwcyclohexadieneopt1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0253506389,0.7242970278,-1.2865928351 C,0,0.0253506389,-0.7242970308,-1.2865928335 C,0,-0.0256420856,-1.4083702137,-0.1322592273 C,0,-0.17083883,-0.7408267604,1.1843993425 C,0,0.17083883,0.7408267632,1.1843993408 C,0,0.0256420856,1.4083702134,-0.1322592306 H,0,0.107082314,-1.2293045203,-2.2601031623 H,0,-0.107082314,1.229304515,-2.2601031652 H,0,-1.2364739815,-0.8780537109,1.5215066103 H,0,0.4762630776,-1.2628197636,1.9399552098 H,0,-0.4762630776,1.2628197681,1.9399552069 H,0,1.2364739815,0.8780537144,1.5215066083 H,0,-0.0046116976,2.5080209538,-0.1107611276 H,0,0.0046116976,-2.5080209541,-0.1107611218 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4833 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5205 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1234 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4833 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1234 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5179 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 117.4855 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 121.9966 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5179 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.4855 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 121.9966 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.5148 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.6622 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.793 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.6153 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 107.6689 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 109.3592 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.3534 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 108.8643 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 106.6863 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.6153 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 108.8643 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 109.3534 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 109.3592 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 107.6689 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 106.6863 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.5148 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 121.6622 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 115.793 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.4239 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -172.5257 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -172.5257 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 7.5246 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6612 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5827 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -178.3914 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.4699 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6612 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.5827 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -178.3914 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,14) -0.4699 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -18.0627 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 103.842 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -140.6061 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,5) 163.9021 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,9) -74.1931 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) 41.3587 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 24.966 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 147.7767 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -96.0163 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -96.0163 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,11) 26.7944 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,12) 143.0013 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 147.7767 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -89.4126 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 26.7944 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -18.0627 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 163.9021 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -140.6061 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,13) 41.3587 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 103.842 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -74.1931 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025351 0.724297 -1.286593 2 6 0 0.025351 -0.724297 -1.286593 3 6 0 -0.025642 -1.408370 -0.132259 4 6 0 -0.170839 -0.740827 1.184399 5 6 0 0.170839 0.740827 1.184399 6 6 0 0.025642 1.408370 -0.132259 7 1 0 0.107082 -1.229305 -2.260103 8 1 0 -0.107082 1.229305 -2.260103 9 1 0 -1.236474 -0.878054 1.521507 10 1 0 0.476263 -1.262820 1.939955 11 1 0 -0.476263 1.262820 1.939955 12 1 0 1.236474 0.878054 1.521507 13 1 0 -0.004612 2.508021 -0.110761 14 1 0 0.004612 -2.508021 -0.110761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449481 0.000000 3 C 2.425027 1.342774 0.000000 4 C 2.876379 2.478823 1.483336 0.000000 5 C 2.478823 2.876379 2.528091 1.520540 0.000000 6 C 1.342774 2.425027 2.817207 2.528091 1.483336 7 H 2.186737 1.099743 2.139486 3.490050 3.968637 8 H 1.099743 2.186737 3.389938 3.968637 3.490050 9 H 3.452502 3.082412 2.117142 1.126078 2.171392 10 H 3.822416 3.302112 2.137093 1.123424 2.163041 11 H 3.302112 3.822416 3.410629 2.163041 1.123424 12 H 3.082412 3.452502 3.091215 2.171392 1.126078 13 H 2.136511 3.439674 3.916507 3.501440 2.197999 14 H 3.439674 2.136511 1.100277 2.197999 3.501440 6 7 8 9 10 6 C 0.000000 7 H 3.389938 0.000000 8 H 2.139486 2.467919 0.000000 9 H 3.091215 4.028535 4.474043 0.000000 10 H 3.410629 4.216386 4.918482 1.804609 0.000000 11 H 2.137093 4.918482 4.216386 2.310056 2.699289 12 H 2.117142 4.474043 4.028535 3.033049 2.310056 13 H 1.100277 4.312743 2.503056 3.955665 4.319250 14 H 3.916507 2.503056 4.312743 2.619425 2.445080 11 12 13 14 11 H 0.000000 12 H 1.804609 0.000000 13 H 2.445080 2.619425 0.000000 14 H 4.319250 3.955665 5.016050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025450 0.724294 1.272224 2 6 0 -0.025450 -0.724294 1.272224 3 6 0 0.025450 -1.408374 0.117890 4 6 0 0.170738 -0.740850 -1.198768 5 6 0 -0.170738 0.740850 -1.198768 6 6 0 -0.025450 1.408374 0.117890 7 1 0 -0.107250 -1.229290 2.245734 8 1 0 0.107250 1.229290 2.245734 9 1 0 1.236354 -0.878223 -1.535876 10 1 0 -0.476436 -1.262755 -1.954324 11 1 0 0.476436 1.262755 -1.954324 12 1 0 -1.236354 0.878223 -1.535876 13 1 0 0.004954 2.508020 0.096392 14 1 0 -0.004954 -2.508020 0.096392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7331907725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwcyclohexadieneopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277112845216E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876953. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.38D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.46D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.51D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.22D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.52D-06 Max=3.60D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.81D-07 Max=3.83D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.30D-08 Max=3.18D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.37D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15737 -1.15728 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61859 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140046 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129150 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154913 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912181 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913749 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913749 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912181 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.877233 0.000000 14 H 0.000000 0.877233 Mulliken charges: 1 1 C -0.140046 2 C -0.140046 3 C -0.154913 4 C -0.129150 5 C -0.129150 6 C -0.154913 7 H 0.127272 8 H 0.127272 9 H 0.087819 10 H 0.086251 11 H 0.086251 12 H 0.087819 13 H 0.122767 14 H 0.122767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012775 2 C -0.012775 3 C -0.032146 4 C 0.044920 5 C 0.044920 6 C -0.032146 APT charges: 1 1 C -0.120939 2 C -0.120939 3 C -0.110698 4 C -0.043829 5 C -0.043829 6 C -0.110698 7 H 0.109506 8 H 0.109506 9 H 0.029939 10 H 0.033541 11 H 0.033541 12 H 0.029939 13 H 0.102478 14 H 0.102478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011432 2 C -0.011432 3 C -0.008220 4 C 0.019651 5 C 0.019651 6 C -0.008220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317331907725D+02 E-N=-2.214850751309D+02 KE=-2.018626706998D+01 Symmetry A KE=-1.162023588175D+01 Symmetry B KE=-8.566031188236D+00 Exact polarizability: 23.823 -1.481 62.559 0.000 0.000 64.544 Approx polarizability: 15.862 -0.650 41.910 0.000 0.000 48.623 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1735 -0.2504 -0.0808 0.0408 0.8406 1.2411 Low frequencies --- 99.8184 276.8247 457.6060 Diagonal vibrational polarizability: 4.5052070 0.4048475 0.4743036 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 99.8184 276.8247 457.6060 Red. masses -- 1.6775 2.0820 1.9360 Frc consts -- 0.0098 0.0940 0.2389 IR Inten -- 0.0715 0.0876 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.12 -0.01 -0.01 0.17 -0.01 -0.01 2 6 -0.08 0.00 -0.01 0.12 -0.01 0.01 -0.17 0.01 -0.01 3 6 -0.06 0.00 -0.01 -0.18 0.00 0.00 0.12 0.00 0.01 4 6 0.14 0.03 0.02 0.05 0.01 0.03 0.00 0.00 0.00 5 6 -0.14 -0.03 0.02 0.05 0.01 -0.03 0.00 0.00 0.00 6 6 0.06 0.00 -0.01 -0.18 0.00 0.00 -0.12 0.00 0.01 7 1 -0.21 0.01 -0.02 0.18 0.01 0.02 -0.57 0.03 -0.03 8 1 0.21 -0.01 -0.02 0.18 0.01 -0.02 0.57 -0.03 -0.03 9 1 0.25 0.24 0.28 0.14 0.03 0.28 -0.07 -0.03 -0.21 10 1 0.41 -0.05 -0.15 0.25 0.01 -0.14 -0.16 -0.02 0.14 11 1 -0.41 0.05 -0.15 0.25 0.01 0.14 0.16 0.02 0.14 12 1 -0.25 -0.24 0.28 0.14 0.03 -0.28 0.07 0.03 -0.21 13 1 0.17 0.00 -0.03 -0.49 0.01 0.03 -0.19 0.00 0.02 14 1 -0.17 0.00 -0.03 -0.49 0.01 -0.03 0.19 0.00 0.02 4 5 6 B A B Frequencies -- 544.8324 601.0777 721.6634 Red. masses -- 3.6878 5.9192 1.2080 Frc consts -- 0.6450 1.2600 0.3707 IR Inten -- 4.0343 0.1193 56.9320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 -0.15 0.00 -0.02 0.22 0.03 -0.04 -0.05 2 6 -0.01 -0.14 0.15 0.00 0.02 0.22 0.03 -0.04 0.05 3 6 0.03 -0.05 0.11 -0.01 0.37 -0.01 0.02 0.01 0.03 4 6 -0.06 0.17 0.18 0.03 0.04 -0.19 0.04 0.03 0.02 5 6 -0.06 0.17 -0.18 -0.03 -0.04 -0.19 0.04 0.03 -0.02 6 6 0.03 -0.05 -0.11 0.01 -0.37 -0.01 0.02 0.01 -0.03 7 1 0.11 -0.04 0.20 -0.04 -0.23 0.08 -0.34 0.01 0.04 8 1 0.11 -0.04 -0.20 0.04 0.23 0.08 -0.34 0.01 -0.04 9 1 0.03 0.30 0.35 0.02 -0.01 -0.20 -0.08 -0.14 -0.25 10 1 0.11 0.04 0.12 0.03 -0.15 -0.06 -0.25 0.08 0.21 11 1 0.11 0.04 -0.12 -0.03 0.15 -0.06 -0.25 0.08 -0.21 12 1 0.03 0.30 -0.35 -0.02 0.01 -0.20 -0.08 -0.14 0.25 13 1 0.26 -0.05 0.08 0.14 -0.36 -0.06 -0.41 0.02 0.07 14 1 0.26 -0.05 -0.08 -0.14 0.36 -0.06 -0.41 0.02 -0.07 7 8 9 B A B Frequencies -- 828.2833 836.2290 967.6232 Red. masses -- 1.3563 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.3044 0.2190 0.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.04 -0.07 0.01 -0.01 -0.08 0.00 0.00 2 6 0.05 0.03 -0.04 0.07 -0.01 -0.01 -0.08 0.00 0.00 3 6 0.06 -0.04 0.00 0.05 -0.02 0.00 0.10 0.00 0.01 4 6 -0.08 -0.01 0.01 0.05 0.00 0.01 -0.02 -0.01 -0.01 5 6 -0.08 -0.01 -0.01 -0.05 0.00 0.01 -0.02 -0.01 0.01 6 6 0.06 -0.04 0.00 -0.05 0.02 0.00 0.10 0.00 -0.01 7 1 -0.50 0.04 -0.08 -0.16 0.01 -0.02 0.42 -0.02 0.02 8 1 -0.50 0.04 0.08 0.16 -0.01 -0.02 0.42 -0.02 -0.02 9 1 0.04 0.31 0.18 -0.03 0.00 -0.20 0.01 0.19 -0.02 10 1 0.20 -0.15 -0.11 -0.11 -0.01 0.14 0.06 -0.11 0.00 11 1 0.20 -0.15 0.11 0.11 0.01 0.14 0.06 -0.11 0.00 12 1 0.04 0.31 -0.18 0.03 0.00 -0.20 0.01 0.19 0.02 13 1 -0.16 -0.03 -0.03 0.62 0.00 -0.05 -0.50 0.02 0.02 14 1 -0.16 -0.03 0.03 -0.62 0.00 -0.05 -0.50 0.02 -0.02 10 11 12 B A A Frequencies -- 973.5129 982.6769 1042.3207 Red. masses -- 4.2466 1.5342 2.1874 Frc consts -- 2.3713 0.8729 1.4002 IR Inten -- 0.9543 0.1629 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.21 0.14 -0.01 -0.01 -0.04 0.02 -0.03 2 6 -0.01 0.12 -0.21 -0.14 0.01 -0.01 0.04 -0.02 -0.03 3 6 -0.01 -0.23 0.00 0.03 0.00 0.00 -0.07 0.06 -0.07 4 6 0.04 0.10 0.16 0.05 0.02 0.02 0.06 0.13 0.13 5 6 0.04 0.10 -0.16 -0.05 -0.02 0.02 -0.06 -0.13 0.13 6 6 -0.01 -0.23 0.00 -0.03 0.00 0.00 0.07 -0.06 -0.07 7 1 0.16 0.13 -0.17 0.63 -0.01 0.04 -0.10 -0.11 -0.10 8 1 0.16 0.13 0.17 -0.63 0.01 0.04 0.10 0.11 -0.10 9 1 -0.05 -0.08 -0.01 -0.02 0.01 -0.17 -0.05 0.03 -0.15 10 1 -0.27 0.25 0.28 -0.09 0.00 0.14 -0.23 0.23 0.26 11 1 -0.27 0.25 -0.28 0.09 0.00 0.14 0.23 -0.23 0.26 12 1 -0.05 -0.08 0.01 0.02 -0.01 -0.17 0.05 -0.03 -0.15 13 1 -0.04 -0.22 -0.08 0.15 -0.01 -0.04 -0.25 -0.06 -0.38 14 1 -0.04 -0.22 0.08 -0.15 0.01 -0.04 0.25 0.06 -0.38 13 14 15 A B A Frequencies -- 1076.3802 1098.9661 1156.4090 Red. masses -- 1.9312 1.5014 2.2755 Frc consts -- 1.3183 1.0683 1.7929 IR Inten -- 1.0195 1.8349 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.01 -0.01 0.05 0.01 0.14 0.12 2 6 -0.04 -0.02 0.00 0.01 -0.01 -0.05 -0.01 -0.14 0.12 3 6 0.11 0.04 -0.03 0.00 0.09 -0.04 -0.02 -0.13 0.02 4 6 -0.14 0.06 0.05 -0.01 -0.02 0.10 0.02 -0.01 -0.07 5 6 0.14 -0.06 0.05 -0.01 -0.02 -0.10 -0.02 0.01 -0.07 6 6 -0.11 -0.04 -0.03 0.00 0.09 0.04 0.02 0.13 0.02 7 1 0.04 -0.14 -0.06 0.01 -0.38 -0.24 0.00 -0.24 0.07 8 1 -0.04 0.14 -0.06 0.01 -0.38 0.24 0.00 0.24 0.07 9 1 0.01 0.05 0.39 0.00 -0.11 0.14 -0.02 0.05 -0.19 10 1 0.09 0.23 -0.25 -0.02 -0.35 0.32 0.05 -0.01 -0.11 11 1 -0.09 -0.23 -0.25 -0.02 -0.35 -0.32 -0.05 0.01 -0.11 12 1 -0.01 -0.05 0.39 0.00 -0.11 -0.14 0.02 -0.05 -0.19 13 1 0.26 -0.05 -0.30 0.01 0.08 0.11 -0.07 0.12 -0.56 14 1 -0.26 0.05 -0.30 0.01 0.08 -0.11 0.07 -0.12 -0.56 16 17 18 B A A Frequencies -- 1171.9993 1180.9570 1202.9393 Red. masses -- 1.1391 1.1528 1.0642 Frc consts -- 0.9218 0.9473 0.9073 IR Inten -- 3.2885 0.6174 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 3 6 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 4 6 0.04 0.00 -0.01 -0.08 0.02 0.01 0.00 0.04 -0.02 5 6 0.04 0.00 0.01 0.08 -0.02 0.01 0.00 -0.04 -0.02 6 6 -0.06 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 7 1 0.02 0.06 0.04 0.00 0.09 0.03 0.00 0.59 0.30 8 1 0.02 0.06 -0.04 0.00 -0.09 0.03 0.00 -0.59 0.30 9 1 -0.01 0.47 -0.34 -0.03 0.44 -0.04 0.00 -0.04 -0.02 10 1 0.01 -0.30 0.22 0.07 -0.47 0.23 0.00 0.11 -0.08 11 1 0.01 -0.30 -0.22 -0.07 0.47 0.23 0.00 -0.11 -0.08 12 1 -0.01 0.47 0.34 0.03 -0.44 -0.04 0.00 0.04 -0.02 13 1 0.10 -0.02 -0.06 0.00 -0.01 -0.12 -0.01 -0.01 -0.21 14 1 0.10 -0.02 0.06 0.00 0.01 -0.12 0.01 0.01 -0.21 19 20 21 B A B Frequencies -- 1222.9866 1246.3254 1345.2989 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3753 IR Inten -- 0.1509 0.4629 0.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.06 0.03 2 6 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 -0.06 -0.03 3 6 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.02 -0.07 4 6 -0.01 -0.01 0.00 -0.03 0.04 0.00 -0.01 0.04 -0.02 5 6 -0.01 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.04 0.02 6 6 0.00 -0.01 0.02 0.01 0.02 0.00 0.01 0.02 0.07 7 1 0.01 0.33 0.15 0.00 -0.01 0.01 0.00 0.38 0.20 8 1 0.01 0.33 -0.15 0.00 0.01 0.01 0.00 0.38 -0.20 9 1 0.00 -0.08 0.04 -0.07 0.43 -0.30 0.03 -0.18 0.19 10 1 0.03 -0.15 0.06 0.01 0.31 -0.23 -0.04 -0.22 0.18 11 1 0.03 -0.15 -0.06 -0.01 -0.31 -0.23 -0.04 -0.22 -0.18 12 1 0.00 -0.08 -0.04 0.07 -0.43 -0.30 0.03 -0.18 -0.19 13 1 0.04 0.00 0.58 0.01 0.02 0.26 -0.03 0.01 -0.39 14 1 0.04 0.00 -0.58 -0.01 -0.02 0.26 -0.03 0.01 0.39 22 23 24 B A A Frequencies -- 1383.2841 1389.6754 1427.8032 Red. masses -- 1.1226 1.1473 2.8359 Frc consts -- 1.2656 1.3055 3.4063 IR Inten -- 0.2490 2.7009 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.07 0.02 2 6 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 -0.07 0.02 3 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 4 6 -0.02 0.05 0.05 0.02 0.00 -0.07 -0.03 0.26 -0.07 5 6 -0.02 0.05 -0.05 -0.02 0.00 -0.07 0.03 -0.26 -0.07 6 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.07 -0.01 7 1 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 -0.02 0.05 8 1 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 0.05 9 1 -0.17 -0.27 -0.37 0.17 0.25 0.37 -0.04 -0.34 0.08 10 1 0.42 -0.19 -0.20 -0.42 0.16 0.23 0.11 -0.25 0.13 11 1 0.42 -0.19 0.20 0.42 -0.16 0.23 -0.11 0.25 0.13 12 1 -0.17 -0.27 0.37 -0.17 -0.25 0.37 0.04 0.34 0.08 13 1 -0.01 -0.01 -0.05 0.00 0.02 0.08 0.04 0.07 0.44 14 1 -0.01 -0.01 0.05 0.00 -0.02 0.08 -0.04 -0.07 0.44 25 26 27 B A A Frequencies -- 1456.5930 1494.9654 1844.9515 Red. masses -- 2.4878 4.2672 9.7800 Frc consts -- 3.1099 5.6190 19.6136 IR Inten -- 2.4438 0.9912 2.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.04 0.01 0.27 0.03 0.01 -0.34 0.31 2 6 0.00 0.06 0.04 -0.01 -0.27 0.03 -0.01 0.34 0.31 3 6 -0.01 -0.09 0.09 0.02 0.07 -0.21 0.02 -0.17 -0.39 4 6 0.00 0.12 -0.18 -0.01 -0.10 0.12 -0.01 -0.01 0.05 5 6 0.00 0.12 0.18 0.01 0.10 0.12 0.01 0.01 0.05 6 6 -0.01 -0.09 -0.09 -0.02 -0.07 -0.21 -0.02 0.17 -0.39 7 1 -0.01 -0.28 -0.12 0.00 0.29 0.30 -0.02 0.01 0.18 8 1 -0.01 -0.28 0.12 0.00 -0.29 0.30 0.02 -0.01 0.18 9 1 0.06 -0.27 0.20 -0.03 -0.03 -0.02 0.03 -0.05 0.07 10 1 0.01 -0.41 0.21 0.07 -0.06 0.02 -0.03 -0.11 0.10 11 1 0.01 -0.41 -0.21 -0.07 0.06 0.02 0.03 0.11 0.10 12 1 0.06 -0.27 -0.20 0.03 0.03 -0.02 -0.03 0.05 0.07 13 1 0.00 -0.07 0.07 0.03 -0.03 0.41 0.02 0.18 0.01 14 1 0.00 -0.07 -0.07 -0.03 0.03 0.41 -0.02 -0.18 0.01 28 29 30 B A B Frequencies -- 1856.1899 2984.9491 3006.9121 Red. masses -- 9.0677 1.0849 1.0932 Frc consts -- 18.4074 5.6950 5.8238 IR Inten -- 2.8544 0.0002 2.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.21 0.35 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.21 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.16 0.41 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.07 -0.06 -0.01 -0.01 0.06 0.01 0.01 5 6 0.00 0.01 0.07 0.06 0.01 -0.01 0.06 0.01 -0.01 6 6 -0.02 0.16 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.26 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.03 -0.05 0.54 -0.07 -0.19 -0.52 0.08 0.18 10 1 0.05 0.05 -0.08 0.22 0.19 0.29 -0.23 -0.21 -0.30 11 1 0.05 0.05 0.08 -0.22 -0.19 0.29 -0.23 -0.21 0.30 12 1 -0.02 0.03 0.05 -0.54 0.07 -0.19 -0.52 0.08 -0.18 13 1 0.02 0.19 0.08 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.02 0.19 -0.08 0.00 -0.01 0.00 0.00 0.01 0.00 31 32 33 A B B Frequencies -- 3074.9099 3076.0039 3178.4708 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8390 5.8601 6.4041 IR Inten -- 2.9445 0.8761 30.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 4 6 0.00 0.02 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 -0.02 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.17 -0.34 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.17 0.34 9 1 0.40 -0.04 -0.11 -0.42 0.04 0.12 0.00 0.00 0.00 10 1 -0.34 -0.26 -0.38 0.33 0.25 0.37 0.00 0.00 -0.01 11 1 0.34 0.26 -0.38 0.33 0.25 -0.37 0.00 0.00 0.01 12 1 -0.40 0.04 -0.11 -0.42 0.04 -0.12 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.59 0.01 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.59 -0.01 34 35 36 A B A Frequencies -- 3179.7564 3189.4732 3198.1031 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4797 6.5579 IR Inten -- 22.5735 20.2355 27.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.05 2 6 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 0.02 -0.05 3 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 7 1 0.02 0.15 -0.28 -0.04 -0.27 0.53 -0.05 -0.29 0.56 8 1 -0.02 -0.15 -0.28 -0.04 -0.27 -0.53 0.05 0.29 0.56 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 11 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.63 -0.01 -0.01 -0.38 0.01 0.01 0.32 -0.01 14 1 -0.02 -0.63 -0.01 -0.01 -0.38 -0.01 -0.01 -0.32 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.51214 358.32925 679.54638 X 0.00000 -0.04606 0.99894 Y 0.00000 0.99894 0.04606 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24172 0.12746 Rotational constants (GHZ): 5.14887 5.03654 2.65580 Zero-point vibrational energy 327637.8 (Joules/Mol) 78.30733 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.62 398.29 658.39 783.89 864.82 (Kelvin) 1038.31 1191.71 1203.15 1392.19 1400.67 1413.85 1499.67 1548.67 1581.17 1663.81 1686.24 1699.13 1730.76 1759.60 1793.18 1935.58 1990.23 1999.43 2054.29 2095.71 2150.92 2654.47 2670.64 4294.67 4326.27 4424.10 4425.68 4573.10 4574.95 4588.93 4601.35 Zero-point correction= 0.124791 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096776 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.124488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 71.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.571 Vibrational 79.808 13.207 8.316 Vibration 1 0.604 1.949 3.458 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.306215D-44 -44.513973 -102.497210 Total V=0 0.768470D+13 12.885627 29.670252 Vib (Bot) 0.207974D-56 -56.681991 -130.515108 Vib (Bot) 1 0.205608D+01 0.313041 0.720802 Vib (Bot) 2 0.695684D+00 -0.157588 -0.362860 Vib (Bot) 3 0.372426D+00 -0.428960 -0.987717 Vib (Bot) 4 0.289465D+00 -0.538404 -1.239721 Vib (Bot) 5 0.248145D+00 -0.605295 -1.393743 Vib (V=0) 0.521926D+01 0.717609 1.652355 Vib (V=0) 1 0.261600D+01 0.417638 0.961648 Vib (V=0) 2 0.135672D+01 0.132491 0.305073 Vib (V=0) 3 0.112346D+01 0.050557 0.116412 Vib (V=0) 4 0.107775D+01 0.032516 0.074871 Vib (V=0) 5 0.105819D+01 0.024564 0.056560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522900D+05 4.718419 10.864560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000319 -0.000001208 -0.000000307 2 6 0.000000319 0.000001208 -0.000000307 3 6 -0.000001629 -0.000001699 -0.000003045 4 6 0.000002890 -0.000000359 0.000002279 5 6 -0.000002890 0.000000359 0.000002279 6 6 0.000001629 0.000001699 -0.000003045 7 1 0.000000019 0.000000143 0.000000636 8 1 -0.000000019 -0.000000143 0.000000636 9 1 -0.000001217 0.000000384 0.000001279 10 1 0.000000975 -0.000000570 -0.000000555 11 1 -0.000000975 0.000000570 -0.000000555 12 1 0.000001217 -0.000000384 0.000001279 13 1 -0.000000130 -0.000000923 -0.000000286 14 1 0.000000130 0.000000923 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002902 RMS 0.000000732 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00064 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04102 Eigenvalues --- 0.04377 0.08614 0.08798 0.08938 0.10580 Eigenvalues --- 0.11123 0.11386 0.11609 0.11654 0.17005 Eigenvalues --- 0.17826 0.18754 0.31564 0.31685 0.32067 Eigenvalues --- 0.33179 0.35414 0.35657 0.36377 0.36814 Eigenvalues --- 0.40679 0.44335 0.46919 0.50520 0.72845 Eigenvalues --- 0.79640 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035744 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.19D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73912 0.00000 0.00000 -0.00001 -0.00001 2.73911 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R4 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R5 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R6 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R7 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R8 2.87340 0.00000 0.00000 0.00001 0.00001 2.87341 R9 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R10 2.12296 0.00000 0.00000 0.00001 0.00001 2.12297 R11 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R12 2.12296 0.00000 0.00000 0.00001 0.00001 2.12297 R13 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R14 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A1 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A2 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A3 2.12924 0.00000 0.00000 -0.00001 -0.00001 2.12923 A4 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A5 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A6 2.12924 0.00000 0.00000 -0.00001 -0.00001 2.12923 A7 2.13829 0.00000 0.00000 0.00005 0.00005 2.13834 A8 2.12341 0.00000 0.00000 -0.00002 -0.00002 2.12339 A9 2.02097 0.00000 0.00000 -0.00003 -0.00003 2.02094 A10 2.00041 0.00000 0.00000 0.00008 0.00008 2.00049 A11 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A12 1.90868 0.00000 0.00000 -0.00006 -0.00006 1.90862 A13 1.90858 0.00000 0.00000 -0.00001 -0.00001 1.90856 A14 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A15 1.86203 0.00000 0.00000 -0.00001 -0.00001 1.86201 A16 2.00041 0.00000 0.00000 0.00008 0.00008 2.00049 A17 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A18 1.90858 0.00000 0.00000 -0.00001 -0.00001 1.90856 A19 1.90868 0.00000 0.00000 -0.00006 -0.00006 1.90862 A20 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A21 1.86203 0.00000 0.00000 -0.00001 -0.00001 1.86201 A22 2.13829 0.00000 0.00000 0.00005 0.00005 2.13834 A23 2.12341 0.00000 0.00000 -0.00002 -0.00002 2.12339 A24 2.02097 0.00000 0.00000 -0.00003 -0.00003 2.02094 D1 0.12957 0.00000 0.00000 -0.00022 -0.00022 0.12935 D2 -3.01114 0.00000 0.00000 -0.00023 -0.00023 -3.01137 D3 -3.01114 0.00000 0.00000 -0.00023 -0.00023 -3.01137 D4 0.13133 0.00000 0.00000 -0.00023 -0.00023 0.13110 D5 0.02899 0.00000 0.00000 -0.00005 -0.00005 0.02894 D6 3.13431 0.00000 0.00000 0.00001 0.00001 3.13432 D7 -3.11352 0.00000 0.00000 -0.00005 -0.00005 -3.11356 D8 -0.00820 0.00000 0.00000 0.00001 0.00001 -0.00819 D9 0.02899 0.00000 0.00000 -0.00005 -0.00005 0.02894 D10 3.13431 0.00000 0.00000 0.00001 0.00001 3.13432 D11 -3.11352 0.00000 0.00000 -0.00005 -0.00005 -3.11356 D12 -0.00820 0.00000 0.00000 0.00001 0.00001 -0.00819 D13 -0.31525 0.00000 0.00000 0.00054 0.00054 -0.31471 D14 1.81239 0.00000 0.00000 0.00058 0.00058 1.81296 D15 -2.45404 0.00000 0.00000 0.00053 0.00053 -2.45350 D16 2.86063 0.00000 0.00000 0.00049 0.00049 2.86112 D17 -1.29491 0.00000 0.00000 0.00052 0.00052 -1.29439 D18 0.72185 0.00000 0.00000 0.00048 0.00048 0.72232 D19 0.43574 0.00000 0.00000 -0.00075 -0.00075 0.43498 D20 2.57919 0.00000 0.00000 -0.00077 -0.00077 2.57842 D21 -1.67580 0.00000 0.00000 -0.00080 -0.00080 -1.67660 D22 -1.67580 0.00000 0.00000 -0.00080 -0.00080 -1.67660 D23 0.46765 0.00000 0.00000 -0.00082 -0.00082 0.46683 D24 2.49584 0.00000 0.00000 -0.00085 -0.00085 2.49500 D25 2.57919 0.00000 0.00000 -0.00077 -0.00077 2.57842 D26 -1.56054 0.00000 0.00000 -0.00079 -0.00079 -1.56134 D27 0.46765 0.00000 0.00000 -0.00082 -0.00082 0.46683 D28 -0.31525 0.00000 0.00000 0.00054 0.00054 -0.31471 D29 2.86063 0.00000 0.00000 0.00049 0.00049 2.86112 D30 -2.45404 0.00000 0.00000 0.00053 0.00053 -2.45350 D31 0.72185 0.00000 0.00000 0.00048 0.00048 0.72232 D32 1.81239 0.00000 0.00000 0.00058 0.00058 1.81296 D33 -1.29491 0.00000 0.00000 0.00052 0.00052 -1.29439 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.039871D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5179 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.4855 -DE/DX = 0.0 ! ! A3 A(6,1,8) 121.9966 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5179 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.4855 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.9966 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5148 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6622 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.793 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6153 -DE/DX = 0.0 ! ! A11 A(3,4,9) 107.6689 -DE/DX = 0.0 ! ! A12 A(3,4,10) 109.3592 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.3534 -DE/DX = 0.0 ! ! A14 A(5,4,10) 108.8643 -DE/DX = 0.0 ! ! A15 A(9,4,10) 106.6863 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6153 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.8643 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.3534 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.3592 -DE/DX = 0.0 ! ! A20 A(6,5,12) 107.6689 -DE/DX = 0.0 ! ! A21 A(11,5,12) 106.6863 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5148 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.6622 -DE/DX = 0.0 ! ! A24 A(5,6,13) 115.793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4239 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -172.5257 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -172.5257 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 7.5246 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6612 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.5827 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.3914 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.4699 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6612 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5827 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -178.3914 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.4699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0627 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 103.842 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -140.6061 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 163.9021 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -74.1931 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 41.3587 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.966 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 147.7767 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -96.0163 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -96.0163 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 26.7944 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 143.0013 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 147.7767 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -89.4126 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 26.7944 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0627 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 163.9021 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -140.6061 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 41.3587 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 103.842 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -74.1931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RAM1|ZDO|C6H8|PW1413|08-Feb-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||psrwc yclohexadieneopt1||0,1|C,-0.0253506389,0.7242970278,-1.2865928351|C,0. 0253506389,-0.7242970308,-1.2865928335|C,-0.0256420856,-1.4083702137,- 0.1322592273|C,-0.17083883,-0.7408267604,1.1843993425|C,0.17083883,0.7 408267632,1.1843993408|C,0.0256420856,1.4083702134,-0.1322592306|H,0.1 07082314,-1.2293045203,-2.2601031623|H,-0.107082314,1.229304515,-2.260 1031652|H,-1.2364739815,-0.8780537109,1.5215066103|H,0.4762630776,-1.2 628197636,1.9399552098|H,-0.4762630776,1.2628197681,1.9399552069|H,1.2 364739815,0.8780537144,1.5215066083|H,-0.0046116976,2.5080209538,-0.11 07611276|H,0.0046116976,-2.5080209541,-0.1107611218||Version=EM64W-G09 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 13:04:45 2016.