Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6052. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_fina l_structure_am1_qst2_cyclohexene_forceconstantonce.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; -------------------------------------------------------------- Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23521 -0.75956 -0.07743 H -2.02651 -1.1314 0.62624 H -1.52257 -1.11712 -1.10267 C -1.23557 0.75895 -0.07747 H -2.02712 1.13044 0.6261 H -1.52299 1.11632 -1.10276 C 0.08561 -1.40681 0.3015 H 0.17808 -1.43436 1.42289 H 0.09096 -2.47019 -0.05651 C 1.25028 -0.66866 -0.24614 H 2.09136 -1.26324 -0.62748 C 1.24995 0.6693 -0.24611 H 2.09073 1.26432 -0.62742 C 0.0849 1.40684 0.30156 H 0.17732 1.43435 1.42296 H 0.08973 2.47024 -0.05638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1223 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1232 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5185 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5189 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1223 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1232 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.5189 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1255 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.122 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4837 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.338 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4837 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1255 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.122 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.6457 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.3391 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.3918 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5578 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.3333 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 115.2357 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.3392 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.558 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 115.2352 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.6459 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 108.3921 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 108.3332 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.2946 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.1709 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 112.2424 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.1165 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.3879 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.4871 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 117.3842 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.8228 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 122.7886 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 122.7887 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.8224 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.3844 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 112.2412 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.2949 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.1711 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.3883 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.4872 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.1167 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0059 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -115.9863 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 122.3434 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 115.9742 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.0062 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -121.6765 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -122.3551 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 121.6645 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.0058 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -40.6883 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 76.1744 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -160.9706 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -156.0412 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -39.1785 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 83.6766 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 82.167 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -160.9703 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -38.1153 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 38.1237 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -82.1586 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 160.9782 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) 160.979 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 40.6967 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) -76.1665 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) -83.6679 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 156.0498 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) 39.1866 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -140.6848 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 40.0619 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 98.5086 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -80.7447 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -18.5753 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 162.1715 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 179.2112 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0007 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -179.212 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -40.0635 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 80.743 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -162.1725 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 140.6825 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -98.5109 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 18.5735 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235205 -0.759561 -0.077432 2 1 0 -2.026506 -1.131395 0.626242 3 1 0 -1.522565 -1.117122 -1.102667 4 6 0 -1.235570 0.758946 -0.077472 5 1 0 -2.027121 1.130438 0.626100 6 1 0 -1.522990 1.116319 -1.102756 7 6 0 0.085614 -1.406810 0.301502 8 1 0 0.178078 -1.434356 1.422892 9 1 0 0.090958 -2.470188 -0.056514 10 6 0 1.250280 -0.668657 -0.246143 11 1 0 2.091357 -1.263235 -0.627484 12 6 0 1.249948 0.669298 -0.246108 13 1 0 2.090729 1.264316 -0.627417 14 6 0 0.084904 1.406837 0.301563 15 1 0 0.177316 1.434346 1.422957 16 1 0 0.089727 2.470242 -0.056377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122308 0.000000 3 H 1.123180 1.800913 0.000000 4 C 1.518507 2.166606 2.157086 0.000000 5 H 2.166607 2.261833 2.880059 1.122307 0.000000 6 H 2.157090 2.880136 2.233441 1.123180 1.800914 7 C 1.518909 2.154614 2.154495 2.565082 3.317626 8 H 2.168799 2.363605 3.061253 3.009994 3.475047 9 H 2.164576 2.596570 2.351315 3.491049 4.232816 10 C 2.492862 3.422354 2.936567 2.871576 3.839129 11 H 3.409144 4.306507 3.647956 3.931943 4.925749 12 C 2.871598 3.839094 3.407612 2.492845 3.422364 13 H 3.931971 4.925720 4.353505 3.409121 4.306497 14 C 2.565074 3.317543 3.305478 1.518908 2.154616 15 H 3.009919 3.474854 3.972199 2.168801 2.363659 16 H 3.491062 4.232753 4.069814 2.164576 2.596516 6 7 8 9 10 6 H 0.000000 7 C 3.305409 0.000000 8 H 3.972213 1.125533 0.000000 9 H 4.069703 1.122041 1.808087 0.000000 10 C 3.407485 1.483655 2.126403 2.150698 0.000000 11 H 4.353351 2.215092 2.809619 2.405065 1.098342 12 C 2.936470 2.442494 2.891336 3.351951 1.337955 13 H 3.647851 3.466741 3.891636 4.274522 2.141987 14 C 2.154492 2.813647 3.055886 3.893530 2.442490 15 H 3.061276 3.055853 2.868702 4.176323 2.891326 16 H 2.351355 3.893537 4.176353 4.940430 3.351952 11 12 13 14 15 11 H 0.000000 12 C 2.141985 0.000000 13 H 2.527551 1.098342 0.000000 14 C 3.466737 1.483656 2.215096 0.000000 15 H 3.891633 2.126409 2.809643 1.125532 0.000000 16 H 4.274522 2.150700 2.405068 1.122040 1.808088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759346 -1.200563 -0.169779 2 1 0 1.131039 -2.040437 0.475226 3 1 0 1.116864 -1.413587 -1.213011 4 6 0 -0.759161 -1.200662 -0.169836 5 1 0 -1.130794 -2.040650 0.475054 6 1 0 -1.116577 -1.413619 -1.213117 7 6 0 1.406820 0.089508 0.303063 8 1 0 1.434375 0.101165 1.428198 9 1 0 2.470202 0.120376 -0.053651 10 6 0 0.668872 1.290636 -0.159490 11 1 0 1.263597 2.156834 -0.479425 12 6 0 -0.669084 1.290533 -0.159471 13 1 0 -1.263954 2.156638 -0.479388 14 6 0 -1.406827 0.089280 0.303090 15 1 0 -1.434327 0.100895 1.428225 16 1 0 -2.470229 0.119989 -0.053572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6768501 4.6647870 2.6133156 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2138974370 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.109916846472E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.44D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.22D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.43D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.00D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.41D-09 Max=2.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149957 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924556 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922199 7 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913164 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917461 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167290 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875939 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167291 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.875938 0.000000 0.000000 0.000000 14 C 0.000000 4.129434 0.000000 0.000000 15 H 0.000000 0.000000 0.913163 0.000000 16 H 0.000000 0.000000 0.000000 0.917461 Mulliken charges: 1 1 C -0.149957 2 H 0.075444 3 H 0.077800 4 C -0.149957 5 H 0.075445 6 H 0.077801 7 C -0.129434 8 H 0.086836 9 H 0.082539 10 C -0.167290 11 H 0.124061 12 C -0.167291 13 H 0.124062 14 C -0.129434 15 H 0.086837 16 H 0.082539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003287 4 C 0.003288 7 C 0.039941 10 C -0.043229 12 C -0.043229 14 C 0.039942 APT charges: 1 1 C -0.149957 2 H 0.075444 3 H 0.077800 4 C -0.149957 5 H 0.075445 6 H 0.077801 7 C -0.129434 8 H 0.086836 9 H 0.082539 10 C -0.167290 11 H 0.124061 12 C -0.167291 13 H 0.124062 14 C -0.129434 15 H 0.086837 16 H 0.082539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003287 4 C 0.003288 7 C 0.039941 10 C -0.043229 12 C -0.043229 14 C 0.039942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2131 Z= 0.1180 Tot= 0.2436 N-N= 1.452138974370D+02 E-N=-2.460015075330D+02 KE=-2.164044667134D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.767 0.001 27.359 0.000 -2.705 24.191 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 0.000033748 -0.000084108 0.000042409 2 1 0.000046127 0.000012823 -0.000025536 3 1 0.000013110 0.000017188 0.000078633 4 6 0.000034005 0.000084065 0.000041929 5 1 0.000045879 -0.000012801 -0.000025360 6 1 0.000013145 -0.000017206 0.000078724 7 6 0.000034077 -0.000141764 0.000001143 8 1 -0.000023236 -0.000030069 -0.000290172 9 1 0.000003576 0.000266457 0.000058335 10 6 -0.000031809 -0.000113349 0.000086070 11 1 -0.000075641 0.000038157 0.000049178 12 6 -0.000031762 0.000113861 0.000086108 13 1 -0.000076069 -0.000038565 0.000049380 14 6 0.000034452 0.000141327 0.000000862 15 1 -0.000023290 0.000030027 -0.000289907 16 1 0.000003686 -0.000266043 0.000058204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290172 RMS 0.000098243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290277 RMS 0.000072705 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00215 0.00821 0.01665 0.01807 Eigenvalues --- 0.03076 0.03420 0.03688 0.03845 0.03945 Eigenvalues --- 0.04156 0.04413 0.04876 0.07146 0.07966 Eigenvalues --- 0.08224 0.08462 0.08489 0.09280 0.10049 Eigenvalues --- 0.11138 0.11242 0.11357 0.17149 0.17972 Eigenvalues --- 0.19021 0.31267 0.31836 0.31875 0.31891 Eigenvalues --- 0.31910 0.31984 0.33897 0.34545 0.35921 Eigenvalues --- 0.36559 0.39630 0.40790 0.42167 0.44409 Eigenvalues --- 0.51503 0.77176 RFO step: Lambda=-9.26403151D-05 EMin=-9.26373348D-05 I= 1 Eig= -9.26D-05 Dot1= 3.67D-08 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.67D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.89D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05816343 RMS(Int)= 0.00197801 Iteration 2 RMS(Cart)= 0.00239016 RMS(Int)= 0.00052227 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00052227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12085 -0.00005 0.00000 0.00048 0.00048 2.12133 R2 2.12250 -0.00008 0.00000 0.00000 0.00000 2.12250 R3 2.86956 0.00002 0.00000 0.00000 -0.00051 2.86905 R4 2.87032 -0.00012 0.00000 0.00120 0.00099 2.87131 R5 2.12085 -0.00005 0.00000 -0.00048 -0.00048 2.12038 R6 2.12250 -0.00008 0.00000 0.00000 0.00000 2.12250 R7 2.87032 -0.00012 0.00000 -0.00120 -0.00143 2.86889 R8 2.12695 -0.00029 0.00000 0.00096 0.00096 2.12791 R9 2.12035 -0.00027 0.00000 0.00046 0.00046 2.12081 R10 2.80370 -0.00016 0.00000 -0.00063 -0.00036 2.80334 R11 2.07557 -0.00010 0.00000 0.00040 0.00040 2.07596 R12 2.52837 0.00002 0.00000 0.00000 0.00051 2.52888 R13 2.07557 -0.00010 0.00000 -0.00040 -0.00040 2.07517 R14 2.80370 -0.00016 0.00000 0.00063 0.00087 2.80457 R15 2.12695 -0.00029 0.00000 -0.00096 -0.00096 2.12598 R16 2.12035 -0.00027 0.00000 -0.00045 -0.00045 2.11989 A1 1.86132 0.00000 0.00000 -0.00163 -0.00199 1.85933 A2 1.90833 0.00003 0.00000 -0.00011 0.00066 1.90899 A3 1.89179 -0.00001 0.00000 -0.00357 -0.00285 1.88895 A4 1.89469 -0.00002 0.00000 -0.00300 -0.00232 1.89237 A5 1.89077 0.00001 0.00000 0.00191 0.00267 1.89344 A6 2.01124 -0.00001 0.00000 0.00588 0.00344 2.01468 A7 1.90833 0.00003 0.00000 0.00010 0.00090 1.90923 A8 1.89470 -0.00002 0.00000 0.00300 0.00363 1.89833 A9 2.01123 -0.00001 0.00000 -0.00588 -0.00832 2.00292 A10 1.86132 0.00000 0.00000 0.00163 0.00127 1.86259 A11 1.89180 -0.00001 0.00000 0.00357 0.00434 1.89614 A12 1.89077 0.00001 0.00000 -0.00191 -0.00121 1.88956 A13 1.90755 -0.00002 0.00000 -0.00304 -0.00286 1.90470 A14 1.90539 0.00000 0.00000 -0.00160 -0.00108 1.90431 A15 1.95900 0.00004 0.00000 0.01420 0.01291 1.97191 A16 1.86954 0.00000 0.00000 -0.00220 -0.00238 1.86716 A17 1.89172 -0.00002 0.00000 -0.00595 -0.00560 1.88613 A18 1.92836 -0.00001 0.00000 -0.00220 -0.00181 1.92656 A19 2.04874 -0.00002 0.00000 -0.00272 -0.00251 2.04623 A20 2.09130 0.00001 0.00000 0.00398 0.00354 2.09485 A21 2.14306 0.00001 0.00000 -0.00137 -0.00116 2.14191 A22 2.14307 0.00001 0.00000 0.00136 0.00159 2.14466 A23 2.09130 0.00001 0.00000 -0.00398 -0.00446 2.08684 A24 2.04874 -0.00002 0.00000 0.00271 0.00294 2.05168 A25 1.95898 0.00004 0.00000 -0.01420 -0.01547 1.94351 A26 1.90756 -0.00002 0.00000 0.00304 0.00322 1.91078 A27 1.90539 0.00000 0.00000 0.00160 0.00212 1.90752 A28 1.89173 -0.00002 0.00000 0.00595 0.00628 1.89801 A29 1.92837 -0.00001 0.00000 0.00220 0.00262 1.93099 A30 1.86954 0.00000 0.00000 0.00219 0.00201 1.87155 D1 -0.00010 0.00000 0.00000 -0.13918 -0.13918 -0.13929 D2 -2.02434 0.00000 0.00000 -0.14284 -0.14322 -2.16756 D3 2.13529 0.00001 0.00000 -0.13860 -0.13871 1.99658 D4 2.02413 0.00000 0.00000 -0.14284 -0.14248 1.88165 D5 -0.00011 0.00000 0.00000 -0.14650 -0.14651 -0.14662 D6 -2.12366 0.00001 0.00000 -0.14226 -0.14200 -2.26566 D7 -2.13550 -0.00001 0.00000 -0.13860 -0.13841 -2.27391 D8 2.12345 -0.00001 0.00000 -0.14226 -0.14244 1.98100 D9 -0.00010 0.00000 0.00000 -0.13802 -0.13794 -0.13804 D10 -0.71015 0.00001 0.00000 0.09850 0.09854 -0.61160 D11 1.32949 0.00000 0.00000 0.09323 0.09347 1.42296 D12 -2.80947 0.00002 0.00000 0.09891 0.09921 -2.71025 D13 -2.72343 0.00001 0.00000 0.10129 0.10098 -2.62245 D14 -0.68379 0.00001 0.00000 0.09602 0.09590 -0.58789 D15 1.46043 0.00003 0.00000 0.10170 0.10165 1.56208 D16 1.43408 0.00004 0.00000 0.09971 0.09960 1.53368 D17 -2.80946 0.00003 0.00000 0.09444 0.09453 -2.71494 D18 -0.66524 0.00005 0.00000 0.10012 0.10027 -0.56497 D19 0.66538 -0.00005 0.00000 0.10009 0.09984 0.76522 D20 -1.43394 -0.00004 0.00000 0.09968 0.09974 -1.33420 D21 2.80960 -0.00003 0.00000 0.09441 0.09426 2.90386 D22 2.80961 -0.00002 0.00000 0.09888 0.09854 2.90815 D23 0.71029 -0.00001 0.00000 0.09847 0.09844 0.80873 D24 -1.32936 0.00000 0.00000 0.09320 0.09296 -1.23639 D25 -1.46028 -0.00003 0.00000 0.10166 0.10168 -1.35860 D26 2.72358 -0.00001 0.00000 0.10126 0.10158 2.82516 D27 0.68394 -0.00001 0.00000 0.09598 0.09611 0.78004 D28 -2.45541 -0.00003 0.00000 -0.02662 -0.02685 -2.48226 D29 0.69921 -0.00005 0.00000 -0.01818 -0.01861 0.68061 D30 1.71930 -0.00002 0.00000 -0.02775 -0.02761 1.69169 D31 -1.40926 -0.00004 0.00000 -0.01931 -0.01937 -1.42863 D32 -0.32420 0.00000 0.00000 -0.02035 -0.02047 -0.34467 D33 2.83043 -0.00002 0.00000 -0.01191 -0.01222 2.81820 D34 3.12783 0.00002 0.00000 -0.00982 -0.00961 3.11821 D35 -0.00001 0.00000 0.00000 -0.01874 -0.01873 -0.01874 D36 0.00000 0.00000 0.00000 -0.00090 -0.00089 -0.00090 D37 -3.12784 -0.00002 0.00000 -0.00982 -0.01001 -3.13785 D38 -0.69924 0.00005 0.00000 -0.01814 -0.01770 -0.71694 D39 1.40923 0.00004 0.00000 -0.01928 -0.01924 1.38999 D40 -2.83044 0.00002 0.00000 -0.01188 -0.01157 -2.84201 D41 2.45537 0.00003 0.00000 -0.02658 -0.02633 2.42904 D42 -1.71934 0.00002 0.00000 -0.02772 -0.02787 -1.74721 D43 0.32417 0.00000 0.00000 -0.02032 -0.02020 0.30397 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.219020 0.001800 NO RMS Displacement 0.058179 0.001200 NO Predicted change in Energy=-1.670661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243610 -0.756294 -0.038753 2 1 0 -1.988275 -1.080652 0.736107 3 1 0 -1.609894 -1.157612 -1.021765 4 6 0 -1.225313 0.759853 -0.116261 5 1 0 -2.058515 1.174976 0.510200 6 1 0 -1.432250 1.070019 -1.175745 7 6 0 0.090418 -1.409451 0.281299 8 1 0 0.209642 -1.476755 1.398988 9 1 0 0.088605 -2.460558 -0.112005 10 6 0 1.248474 -0.657059 -0.260431 11 1 0 2.089062 -1.243800 -0.655356 12 6 0 1.250297 0.680864 -0.232049 13 1 0 2.091032 1.283815 -0.600160 14 6 0 0.078117 1.403197 0.321878 15 1 0 0.143554 1.391087 1.444929 16 1 0 0.087610 2.477788 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122561 0.000000 3 H 1.123180 1.799781 0.000000 4 C 1.518237 2.167049 2.155113 0.000000 5 H 2.166846 2.268001 2.826508 1.122054 0.000000 6 H 2.159572 2.930824 2.240001 1.123180 1.801564 7 C 1.519434 2.153119 2.156956 2.568089 3.368913 8 H 2.167511 2.329623 3.045096 3.059002 3.600856 9 H 2.164412 2.633792 2.325990 3.478138 4.267830 10 C 2.503892 3.413072 3.000075 2.854479 3.858290 11 H 3.424115 4.311317 3.718058 3.910285 4.940789 12 C 2.884849 3.811641 3.490607 2.479575 3.426852 13 H 3.949311 4.900720 4.453669 3.392173 4.296916 14 C 2.557424 3.257464 3.348507 1.518153 2.157023 15 H 2.955805 3.340152 3.956644 2.170154 2.401985 16 H 3.497561 4.184929 4.140251 2.165314 2.561926 6 7 8 9 10 6 H 0.000000 7 C 3.254115 0.000000 8 H 3.976319 1.126043 0.000000 9 H 3.988673 1.122282 1.807102 0.000000 10 C 3.317662 1.483462 2.122438 2.149404 0.000000 11 H 4.245492 2.213445 2.794068 2.403654 1.098553 12 C 2.870202 2.445048 2.898027 3.351487 1.338225 13 H 3.576384 3.468877 3.893195 4.274148 2.142968 14 C 2.152926 2.812967 3.077595 3.888054 2.439974 15 H 3.074765 3.033129 2.868971 4.154784 2.885135 16 H 2.382055 3.897404 4.196479 4.939616 3.353013 11 12 13 14 15 11 H 0.000000 12 C 2.141740 0.000000 13 H 2.528219 1.098131 0.000000 14 C 3.464892 1.484117 2.217258 0.000000 15 H 3.890865 2.131092 2.826052 1.125022 0.000000 16 H 4.276158 2.152818 2.408210 1.121800 1.808823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884891 -1.122504 -0.131524 2 1 0 1.292614 -1.881781 0.587782 3 1 0 1.316774 -1.371561 -1.137993 4 6 0 -0.624902 -1.262208 -0.209313 5 1 0 -0.943807 -2.178289 0.354691 6 1 0 -0.918008 -1.424445 -1.281367 7 6 0 1.392820 0.247591 0.285040 8 1 0 1.454304 0.292480 1.408506 9 1 0 2.435393 0.387455 -0.106110 10 6 0 0.516621 1.353821 -0.172332 11 1 0 1.006882 2.279031 -0.504670 12 6 0 -0.813513 1.209359 -0.145489 13 1 0 -1.505850 2.004539 -0.452492 14 6 0 -1.401844 -0.070723 0.321266 15 1 0 -1.389410 -0.085504 1.446122 16 1 0 -2.473325 -0.153941 -0.000352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6873937 4.6583759 2.6163417 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2343688494 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998507 -0.000268 -0.000258 -0.054614 Ang= -6.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.110050695831E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000194054 -0.000136464 0.000060807 2 1 0.000067808 0.000129102 0.000016718 3 1 0.000026518 0.000049014 0.000076599 4 6 -0.000250546 0.000120575 0.000058514 5 1 0.000040248 -0.000102916 -0.000002365 6 1 0.000041982 -0.000072901 0.000068447 7 6 0.000154752 -0.000330971 -0.000109418 8 1 -0.000027838 -0.000035068 -0.000312184 9 1 0.000043578 0.000302439 0.000023278 10 6 0.000041460 0.000165222 0.000188545 11 1 -0.000093882 0.000058230 0.000064707 12 6 0.000048938 -0.000173829 0.000164070 13 1 -0.000097643 -0.000061648 0.000056251 14 6 0.000161961 0.000355128 -0.000080387 15 1 -0.000003412 0.000027744 -0.000308175 16 1 0.000040131 -0.000293657 0.000034592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355128 RMS 0.000146816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310720 RMS 0.000090016 Search for a local minimum. Step number 2 out of a maximum of 99 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 1 2 ITU= 0 0 Eigenvalues --- -0.00011 0.00116 0.00821 0.01658 0.01807 Eigenvalues --- 0.03076 0.03414 0.03687 0.03819 0.03942 Eigenvalues --- 0.04155 0.04411 0.04700 0.07145 0.07926 Eigenvalues --- 0.08224 0.08453 0.08488 0.09272 0.10046 Eigenvalues --- 0.11137 0.11241 0.11356 0.17142 0.17922 Eigenvalues --- 0.18976 0.31259 0.31794 0.31874 0.31878 Eigenvalues --- 0.31891 0.31984 0.33827 0.34542 0.35916 Eigenvalues --- 0.36558 0.39361 0.40780 0.42144 0.44393 Eigenvalues --- 0.51159 0.76977 Use linear search instead of GDIIS. RFO step: Lambda=-1.79246406D-04 EMin=-1.10903720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08632415 RMS(Int)= 0.00416050 Iteration 2 RMS(Cart)= 0.00502305 RMS(Int)= 0.00110186 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00110185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12133 -0.00007 0.00000 0.00080 0.00080 2.12213 R2 2.12250 -0.00009 0.00000 -0.00003 -0.00003 2.12247 R3 2.86905 0.00001 0.00000 -0.00142 -0.00227 2.86678 R4 2.87131 0.00009 0.00000 0.00079 -0.00027 2.87104 R5 2.12038 -0.00007 0.00000 -0.00055 -0.00055 2.11982 R6 2.12250 -0.00009 0.00000 0.00013 0.00013 2.12263 R7 2.86889 0.00012 0.00000 -0.00081 -0.00038 2.86852 R8 2.12791 -0.00031 0.00000 0.00036 0.00036 2.12827 R9 2.12081 -0.00029 0.00000 0.00076 0.00076 2.12156 R10 2.80334 -0.00012 0.00000 -0.00327 -0.00318 2.80016 R11 2.07596 -0.00013 0.00000 0.00161 0.00161 2.07758 R12 2.52888 -0.00021 0.00000 -0.00252 -0.00175 2.52713 R13 2.07517 -0.00013 0.00000 0.00054 0.00054 2.07570 R14 2.80457 -0.00011 0.00000 -0.00109 -0.00036 2.80422 R15 2.12598 -0.00031 0.00000 -0.00189 -0.00189 2.12409 R16 2.11989 -0.00029 0.00000 -0.00059 -0.00059 2.11930 A1 1.85933 0.00003 0.00000 -0.00093 -0.00175 1.85758 A2 1.90899 0.00001 0.00000 -0.00600 -0.00454 1.90445 A3 1.88895 0.00004 0.00000 -0.00399 -0.00210 1.88685 A4 1.89237 -0.00006 0.00000 -0.00625 -0.00447 1.88791 A5 1.89344 0.00003 0.00000 0.00204 0.00351 1.89695 A6 2.01468 -0.00004 0.00000 0.01416 0.00864 2.02332 A7 1.90923 0.00002 0.00000 -0.00455 -0.00307 1.90616 A8 1.89833 -0.00007 0.00000 -0.00061 0.00010 1.89843 A9 2.00292 -0.00003 0.00000 0.00051 -0.00320 1.99971 A10 1.86259 0.00002 0.00000 0.00316 0.00261 1.86520 A11 1.89614 0.00004 0.00000 0.00448 0.00542 1.90155 A12 1.88956 0.00003 0.00000 -0.00273 -0.00143 1.88813 A13 1.90470 -0.00004 0.00000 -0.00291 -0.00229 1.90241 A14 1.90431 0.00003 0.00000 -0.00334 -0.00160 1.90272 A15 1.97191 0.00008 0.00000 0.02743 0.02320 1.99511 A16 1.86716 0.00002 0.00000 -0.00493 -0.00554 1.86162 A17 1.88613 -0.00007 0.00000 -0.00891 -0.00751 1.87862 A18 1.92656 -0.00002 0.00000 -0.00902 -0.00797 1.91859 A19 2.04623 -0.00004 0.00000 -0.01144 -0.01059 2.03564 A20 2.09485 0.00005 0.00000 0.01978 0.01798 2.11283 A21 2.14191 -0.00001 0.00000 -0.00858 -0.00769 2.13422 A22 2.14466 -0.00001 0.00000 -0.00514 -0.00455 2.14011 A23 2.08684 0.00005 0.00000 0.00963 0.00841 2.09525 A24 2.05168 -0.00003 0.00000 -0.00445 -0.00386 2.04782 A25 1.94351 0.00007 0.00000 -0.00633 -0.00750 1.93600 A26 1.91078 -0.00004 0.00000 0.00392 0.00417 1.91495 A27 1.90752 0.00004 0.00000 0.00033 0.00071 1.90823 A28 1.89801 -0.00007 0.00000 0.00422 0.00422 1.90222 A29 1.93099 -0.00001 0.00000 -0.00277 -0.00206 1.92893 A30 1.87155 0.00001 0.00000 0.00101 0.00086 1.87240 D1 -0.13929 -0.00001 0.00000 -0.17868 -0.17896 -0.31824 D2 -2.16756 -0.00001 0.00000 -0.17960 -0.18044 -2.34800 D3 1.99658 0.00003 0.00000 -0.17596 -0.17649 1.82009 D4 1.88165 -0.00001 0.00000 -0.18647 -0.18589 1.69576 D5 -0.14662 0.00000 0.00000 -0.18739 -0.18737 -0.33399 D6 -2.26566 0.00004 0.00000 -0.18375 -0.18343 -2.44909 D7 -2.27391 -0.00004 0.00000 -0.17886 -0.17879 -2.45270 D8 1.98100 -0.00004 0.00000 -0.17978 -0.18027 1.80074 D9 -0.13804 0.00000 0.00000 -0.17613 -0.17632 -0.31436 D10 -0.61160 0.00006 0.00000 0.19486 0.19477 -0.41683 D11 1.42296 0.00007 0.00000 0.18545 0.18599 1.60895 D12 -2.71025 0.00012 0.00000 0.19036 0.19073 -2.51953 D13 -2.62245 -0.00001 0.00000 0.19698 0.19611 -2.42634 D14 -0.58789 0.00000 0.00000 0.18757 0.18733 -0.40056 D15 1.56208 0.00006 0.00000 0.19247 0.19207 1.75415 D16 1.53368 0.00007 0.00000 0.19380 0.19322 1.72690 D17 -2.71494 0.00008 0.00000 0.18439 0.18444 -2.53050 D18 -0.56497 0.00014 0.00000 0.18930 0.18918 -0.37579 D19 0.76522 -0.00014 0.00000 0.06544 0.06459 0.82982 D20 -1.33420 -0.00006 0.00000 0.06163 0.06139 -1.27281 D21 2.90386 -0.00008 0.00000 0.05796 0.05753 2.96140 D22 2.90815 -0.00011 0.00000 0.06329 0.06249 2.97064 D23 0.80873 -0.00003 0.00000 0.05948 0.05929 0.86802 D24 -1.23639 -0.00005 0.00000 0.05581 0.05543 -1.18096 D25 -1.35860 -0.00004 0.00000 0.06793 0.06767 -1.29093 D26 2.82516 0.00003 0.00000 0.06411 0.06447 2.88963 D27 0.78004 0.00002 0.00000 0.06045 0.06061 0.84065 D28 -2.48226 -0.00007 0.00000 -0.10113 -0.10179 -2.58405 D29 0.68061 -0.00011 0.00000 -0.08857 -0.08966 0.59095 D30 1.69169 -0.00002 0.00000 -0.10870 -0.10843 1.58326 D31 -1.42863 -0.00006 0.00000 -0.09615 -0.09630 -1.52493 D32 -0.34467 0.00001 0.00000 -0.09264 -0.09325 -0.43791 D33 2.81820 -0.00003 0.00000 -0.08009 -0.08112 2.73708 D34 3.11821 0.00004 0.00000 -0.01430 -0.01419 3.10402 D35 -0.01874 0.00000 0.00000 -0.02329 -0.02343 -0.04218 D36 -0.00090 0.00000 0.00000 -0.00102 -0.00135 -0.00225 D37 -3.13785 -0.00004 0.00000 -0.01001 -0.01060 3.13474 D38 -0.71694 0.00011 0.00000 0.04066 0.04106 -0.67588 D39 1.38999 0.00005 0.00000 0.04433 0.04428 1.43427 D40 -2.84201 0.00002 0.00000 0.04649 0.04666 -2.79535 D41 2.42904 0.00007 0.00000 0.03215 0.03230 2.46134 D42 -1.74721 0.00001 0.00000 0.03582 0.03552 -1.71169 D43 0.30397 -0.00002 0.00000 0.03798 0.03790 0.34187 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.302483 0.001800 NO RMS Displacement 0.085886 0.001200 NO Predicted change in Energy=-1.452455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252843 -0.749936 0.021489 2 1 0 -1.910238 -1.002618 0.896174 3 1 0 -1.744213 -1.196100 -0.884596 4 6 0 -1.216317 0.756502 -0.153724 5 1 0 -2.084572 1.212656 0.390712 6 1 0 -1.351520 0.997146 -1.242530 7 6 0 0.091084 -1.427273 0.229618 8 1 0 0.240907 -1.614304 1.330061 9 1 0 0.074821 -2.433221 -0.268603 10 6 0 1.251141 -0.642651 -0.254440 11 1 0 2.109780 -1.215197 -0.633416 12 6 0 1.255480 0.693120 -0.190692 13 1 0 2.114739 1.298344 -0.509900 14 6 0 0.065364 1.416448 0.321617 15 1 0 0.095598 1.420724 1.445224 16 1 0 0.079742 2.485777 -0.016107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122983 0.000000 3 H 1.123164 1.798929 0.000000 4 C 1.517033 2.162941 2.150699 0.000000 5 H 2.163299 2.278887 2.746700 1.121763 0.000000 6 H 2.158652 2.980819 2.256691 1.123250 1.803133 7 C 1.519291 2.151725 2.159451 2.573932 3.424713 8 H 2.165822 2.278123 3.003382 3.153703 3.779144 9 H 2.163399 2.709943 2.284469 3.443046 4.288367 10 C 2.521425 3.383461 3.110554 2.838331 3.871093 11 H 3.457254 4.306435 3.862217 3.896232 4.953372 12 C 2.901572 3.752144 3.612315 2.472887 3.429854 13 H 3.977240 4.844782 4.610223 3.393581 4.295655 14 C 2.553618 3.175689 3.399254 1.517954 2.160678 15 H 2.925248 3.193340 3.957365 2.172314 2.430726 16 H 3.499577 4.118395 4.199679 2.165433 2.543736 6 7 8 9 10 6 H 0.000000 7 C 3.182160 0.000000 8 H 3.996714 1.126234 0.000000 9 H 3.840625 1.122683 1.803866 0.000000 10 C 3.230960 1.481781 2.115496 2.142444 0.000000 11 H 4.152840 2.205660 2.739929 2.399527 1.099406 12 C 2.827587 2.455310 2.943851 3.342759 1.337299 13 H 3.555618 3.474342 3.921763 4.259585 2.139749 14 C 2.151728 2.845325 3.198942 3.894662 2.444953 15 H 3.081816 3.096580 3.040686 4.217881 2.912327 16 H 2.401801 3.920775 4.318427 4.925477 3.349036 11 12 13 14 15 11 H 0.000000 12 C 2.137173 0.000000 13 H 2.516579 1.098415 0.000000 14 C 3.466594 1.483927 2.214792 0.000000 15 H 3.914812 2.133297 2.813257 1.124022 0.000000 16 H 4.266068 2.150921 2.407289 1.121486 1.808336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957098 -1.074208 -0.067040 2 1 0 1.327427 -1.735450 0.761637 3 1 0 1.474724 -1.417503 -1.002834 4 6 0 -0.534038 -1.288974 -0.245300 5 1 0 -0.827621 -2.258435 0.236683 6 1 0 -0.756199 -1.389671 -1.341746 7 6 0 1.391683 0.349887 0.235174 8 1 0 1.558599 0.454810 1.344017 9 1 0 2.381054 0.543133 -0.259012 10 6 0 0.413158 1.385628 -0.171524 11 1 0 0.824354 2.354676 -0.488633 12 6 0 -0.902400 1.152737 -0.112910 13 1 0 -1.650564 1.913047 -0.375005 14 6 0 -1.403269 -0.177284 0.313957 15 1 0 -1.403718 -0.224758 1.436975 16 1 0 -2.461440 -0.326567 -0.026219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7019188 4.6328100 2.5960137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1350626968 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 0.000737 0.000507 -0.034315 Ang= 3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.111774039719E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000384143 0.000236053 0.000692191 2 1 0.000016118 0.000082074 0.000049070 3 1 -0.000008994 -0.000004974 0.000030390 4 6 0.000491050 0.000278982 -0.000542726 5 1 0.000053143 0.000052447 0.000009697 6 1 0.000049498 0.000076028 0.000026084 7 6 0.000038154 -0.000720569 -0.000242872 8 1 -0.000002991 -0.000054548 -0.000007846 9 1 0.000021023 0.000042364 -0.000133989 10 6 0.000413098 0.000180918 0.000277887 11 1 -0.000007845 0.000015713 0.000025755 12 6 -0.000322131 0.000373423 -0.000230008 13 1 -0.000017183 0.000010148 0.000010683 14 6 -0.000229594 -0.000548040 0.000010944 15 1 -0.000068147 0.000003463 0.000014940 16 1 -0.000041054 -0.000023484 0.000009800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720569 RMS 0.000244201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579755 RMS 0.000117574 Search for a local minimum. Step number 3 out of a maximum of 99 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= -1.72D-04 DEPred=-1.45D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 5.0454D-01 2.5491D+00 Trust test= 1.19D+00 RLast= 8.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00023 0.00270 0.00813 0.01666 0.01798 Eigenvalues --- 0.03069 0.03436 0.03679 0.03834 0.03878 Eigenvalues --- 0.04155 0.04341 0.04896 0.07142 0.07939 Eigenvalues --- 0.08222 0.08456 0.08486 0.09273 0.10032 Eigenvalues --- 0.11140 0.11244 0.11355 0.17091 0.17669 Eigenvalues --- 0.18783 0.30971 0.31863 0.31871 0.31886 Eigenvalues --- 0.31955 0.31990 0.34529 0.34892 0.35889 Eigenvalues --- 0.36553 0.39216 0.40484 0.42152 0.44173 Eigenvalues --- 0.51207 0.77040 RFO step: Lambda=-4.55339700D-04 EMin=-2.25593597D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09203426 RMS(Int)= 0.00934229 Iteration 2 RMS(Cart)= 0.00956868 RMS(Int)= 0.00156002 Iteration 3 RMS(Cart)= 0.00007301 RMS(Int)= 0.00155876 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00155876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12213 0.00001 0.00000 0.00007 0.00007 2.12220 R2 2.12247 -0.00002 0.00000 0.00056 0.00056 2.12304 R3 2.86678 0.00013 0.00000 -0.00332 -0.00479 2.86198 R4 2.87104 0.00041 0.00000 0.00201 0.00068 2.87173 R5 2.11982 -0.00002 0.00000 0.00020 0.00020 2.12002 R6 2.12263 -0.00001 0.00000 -0.00064 -0.00064 2.12199 R7 2.86852 -0.00058 0.00000 -0.00461 -0.00437 2.86414 R8 2.12827 0.00000 0.00000 0.00065 0.00065 2.12892 R9 2.12156 0.00002 0.00000 0.00065 0.00065 2.12222 R10 2.80016 0.00035 0.00000 -0.00015 0.00024 2.80040 R11 2.07758 -0.00002 0.00000 0.00151 0.00151 2.07909 R12 2.52713 0.00014 0.00000 0.00044 0.00177 2.52890 R13 2.07570 -0.00001 0.00000 0.00038 0.00038 2.07608 R14 2.80422 -0.00027 0.00000 -0.00071 0.00033 2.80455 R15 2.12409 0.00001 0.00000 -0.00148 -0.00148 2.12262 R16 2.11930 -0.00003 0.00000 -0.00014 -0.00014 2.11916 A1 1.85758 0.00002 0.00000 -0.00237 -0.00351 1.85407 A2 1.90445 0.00002 0.00000 0.00033 0.00238 1.90682 A3 1.88685 0.00005 0.00000 0.00341 0.00590 1.89275 A4 1.88791 -0.00008 0.00000 -0.00606 -0.00340 1.88451 A5 1.89695 -0.00004 0.00000 0.00143 0.00365 1.90060 A6 2.02332 0.00002 0.00000 0.00281 -0.00503 2.01829 A7 1.90616 -0.00001 0.00000 -0.00184 0.00039 1.90655 A8 1.89843 0.00011 0.00000 0.00749 0.00866 1.90709 A9 1.99971 0.00002 0.00000 -0.01505 -0.02081 1.97890 A10 1.86520 0.00000 0.00000 0.00164 0.00076 1.86596 A11 1.90155 -0.00010 0.00000 0.00419 0.00575 1.90730 A12 1.88813 -0.00002 0.00000 0.00468 0.00653 1.89466 A13 1.90241 -0.00001 0.00000 -0.00259 -0.00161 1.90080 A14 1.90272 0.00013 0.00000 0.00087 0.00307 1.90579 A15 1.99511 -0.00021 0.00000 0.01907 0.01338 2.00849 A16 1.86162 0.00000 0.00000 -0.00459 -0.00534 1.85628 A17 1.87862 0.00001 0.00000 -0.00817 -0.00614 1.87247 A18 1.91859 0.00009 0.00000 -0.00622 -0.00482 1.91378 A19 2.03564 0.00002 0.00000 -0.01053 -0.00951 2.02612 A20 2.11283 -0.00004 0.00000 0.01681 0.01473 2.12756 A21 2.13422 0.00002 0.00000 -0.00647 -0.00541 2.12881 A22 2.14011 -0.00001 0.00000 -0.00271 -0.00197 2.13814 A23 2.09525 0.00006 0.00000 0.00384 0.00232 2.09757 A24 2.04782 -0.00005 0.00000 -0.00116 -0.00042 2.04740 A25 1.93600 0.00015 0.00000 -0.01498 -0.01691 1.91909 A26 1.91495 -0.00005 0.00000 0.00468 0.00506 1.92000 A27 1.90823 -0.00011 0.00000 0.00214 0.00281 1.91104 A28 1.90222 0.00005 0.00000 0.00864 0.00870 1.91092 A29 1.92893 -0.00007 0.00000 -0.00006 0.00104 1.92996 A30 1.87240 0.00002 0.00000 0.00020 -0.00008 1.87233 D1 -0.31824 0.00006 0.00000 -0.20908 -0.20944 -0.52768 D2 -2.34800 0.00000 0.00000 -0.21419 -0.21543 -2.56342 D3 1.82009 -0.00006 0.00000 -0.21563 -0.21614 1.60395 D4 1.69576 0.00005 0.00000 -0.21497 -0.21417 1.48159 D5 -0.33399 -0.00001 0.00000 -0.22008 -0.22016 -0.55415 D6 -2.44909 -0.00007 0.00000 -0.22152 -0.22087 -2.66996 D7 -2.45270 -0.00005 0.00000 -0.21588 -0.21552 -2.66822 D8 1.80074 -0.00010 0.00000 -0.22099 -0.22151 1.57923 D9 -0.31436 -0.00017 0.00000 -0.22242 -0.22222 -0.53658 D10 -0.41683 0.00000 0.00000 0.21731 0.21729 -0.19954 D11 1.60895 0.00006 0.00000 0.21089 0.21172 1.82067 D12 -2.51953 0.00013 0.00000 0.21699 0.21744 -2.30209 D13 -2.42634 -0.00003 0.00000 0.21755 0.21638 -2.20996 D14 -0.40056 0.00004 0.00000 0.21113 0.21081 -0.18975 D15 1.75415 0.00010 0.00000 0.21723 0.21653 1.97068 D16 1.72690 0.00009 0.00000 0.22242 0.22153 1.94844 D17 -2.53050 0.00015 0.00000 0.21599 0.21596 -2.31454 D18 -0.37579 0.00022 0.00000 0.22210 0.22168 -0.15411 D19 0.82982 0.00018 0.00000 0.10357 0.10221 0.93203 D20 -1.27281 0.00005 0.00000 0.09933 0.09894 -1.17387 D21 2.96140 0.00011 0.00000 0.09512 0.09441 3.05581 D22 2.97064 0.00010 0.00000 0.09381 0.09260 3.06324 D23 0.86802 -0.00003 0.00000 0.08957 0.08933 0.95735 D24 -1.18096 0.00003 0.00000 0.08537 0.08480 -1.09616 D25 -1.29093 0.00004 0.00000 0.10051 0.10018 -1.19075 D26 2.88963 -0.00009 0.00000 0.09627 0.09691 2.98654 D27 0.84065 -0.00003 0.00000 0.09206 0.09238 0.93303 D28 -2.58405 -0.00014 0.00000 -0.10981 -0.11042 -2.69447 D29 0.59095 -0.00019 0.00000 -0.10342 -0.10460 0.48635 D30 1.58326 -0.00001 0.00000 -0.11294 -0.11255 1.47071 D31 -1.52493 -0.00006 0.00000 -0.10654 -0.10673 -1.63166 D32 -0.43791 -0.00005 0.00000 -0.09965 -0.10036 -0.53827 D33 2.73708 -0.00011 0.00000 -0.09325 -0.09454 2.64254 D34 3.10402 -0.00002 0.00000 -0.01009 -0.00978 3.09424 D35 -0.04218 -0.00001 0.00000 -0.01821 -0.01817 -0.06034 D36 -0.00225 -0.00008 0.00000 -0.00328 -0.00357 -0.00582 D37 3.13474 -0.00007 0.00000 -0.01141 -0.01196 3.12278 D38 -0.67588 -0.00010 0.00000 0.02212 0.02278 -0.65311 D39 1.43427 -0.00003 0.00000 0.02412 0.02399 1.45826 D40 -2.79535 -0.00001 0.00000 0.02953 0.02979 -2.76556 D41 2.46134 -0.00009 0.00000 0.01441 0.01481 2.47615 D42 -1.71169 -0.00002 0.00000 0.01641 0.01602 -1.69567 D43 0.34187 0.00000 0.00000 0.02182 0.02183 0.36370 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.345737 0.001800 NO RMS Displacement 0.098829 0.001200 NO Predicted change in Energy=-4.381471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255971 -0.736306 0.094463 2 1 0 -1.800993 -0.898090 1.062939 3 1 0 -1.877578 -1.228234 -0.701641 4 6 0 -1.200763 0.747112 -0.205742 5 1 0 -2.107161 1.246001 0.228006 6 1 0 -1.242992 0.902083 -1.317107 7 6 0 0.087833 -1.441283 0.175356 8 1 0 0.271722 -1.755347 1.241527 9 1 0 0.046038 -2.386275 -0.429987 10 6 0 1.250700 -0.627511 -0.250748 11 1 0 2.123925 -1.186777 -0.618384 12 6 0 1.254926 0.706931 -0.150137 13 1 0 2.127320 1.316748 -0.422174 14 6 0 0.046263 1.422927 0.328451 15 1 0 0.031590 1.424133 1.451594 16 1 0 0.064096 2.493304 -0.005533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123018 0.000000 3 H 1.123463 1.796831 0.000000 4 C 1.514496 2.162526 2.146156 0.000000 5 H 2.161457 2.321202 2.653073 1.121867 0.000000 6 H 2.162641 3.035886 2.306459 1.122911 1.803452 7 C 1.519653 2.156508 2.162719 2.568032 3.470197 8 H 2.165190 2.250096 2.945037 3.244242 3.961616 9 H 2.166258 2.802686 2.261670 3.379780 4.273482 10 C 2.532668 3.333440 3.217188 2.810923 3.874853 11 H 3.483500 4.279623 4.002584 3.868301 4.953471 12 C 2.906435 3.658728 3.723118 2.456647 3.425962 13 H 3.991065 4.747917 4.753340 3.383411 4.284690 14 C 2.532361 3.055970 3.433790 1.515640 2.163013 15 H 2.857816 2.983644 3.913617 2.173434 2.470456 16 H 3.490409 4.015189 4.254940 2.165442 2.514887 6 7 8 9 10 6 H 0.000000 7 C 3.080569 0.000000 8 H 3.987844 1.126576 0.000000 9 H 3.641686 1.123030 1.800823 0.000000 10 C 3.113725 1.481908 2.111231 2.139296 0.000000 11 H 4.023392 2.200107 2.685740 2.406637 1.100207 12 C 2.763964 2.466349 2.994367 3.332814 1.338236 13 H 3.511674 3.481851 3.955871 4.247843 2.139624 14 C 2.154372 2.868600 3.314509 3.883973 2.447537 15 H 3.092378 3.137285 3.195448 4.249678 2.931458 16 H 2.441452 3.938814 4.432753 4.898038 3.347782 11 12 13 14 15 11 H 0.000000 12 C 2.135544 0.000000 13 H 2.511204 1.098614 0.000000 14 C 3.467525 1.484103 2.214839 0.000000 15 H 3.934404 2.139270 2.813295 1.123240 0.000000 16 H 4.261629 2.151770 2.411383 1.121414 1.807595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966362 -1.065868 0.007491 2 1 0 1.235466 -1.633603 0.938313 3 1 0 1.563577 -1.526681 -0.825069 4 6 0 -0.501886 -1.276046 -0.298731 5 1 0 -0.815092 -2.288346 0.069691 6 1 0 -0.652549 -1.272402 -1.411483 7 6 0 1.401036 0.379635 0.183341 8 1 0 1.680400 0.548239 1.261628 9 1 0 2.332856 0.560584 -0.416798 10 6 0 0.376831 1.390869 -0.169449 11 1 0 0.756049 2.377820 -0.473713 12 6 0 -0.933028 1.132393 -0.078146 13 1 0 -1.700441 1.887959 -0.295286 14 6 0 -1.401075 -0.220508 0.313203 15 1 0 -1.392707 -0.310602 1.432793 16 1 0 -2.456991 -0.385819 -0.026331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7289891 4.6213742 2.5971343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1739769779 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000712 0.000614 -0.009718 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.116527767732E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001235480 -0.000791119 -0.000017586 2 1 0.000440044 0.000645303 0.000275229 3 1 0.000074889 -0.000209115 0.000110257 4 6 -0.001430530 0.000675194 0.000130858 5 1 -0.000006879 -0.000173878 0.000056309 6 1 0.000260523 -0.000228181 0.000022966 7 6 0.000400812 -0.000910507 -0.000437576 8 1 -0.000139779 -0.000206750 0.000023251 9 1 0.000068267 0.000260135 -0.000536587 10 6 0.000550000 0.001523392 0.000800692 11 1 -0.000038310 0.000119209 0.000121716 12 6 0.000196629 -0.001275462 0.000045518 13 1 -0.000083527 -0.000096775 0.000020860 14 6 0.000764547 0.000784236 -0.000673856 15 1 0.000021704 -0.000145865 0.000106317 16 1 0.000157090 0.000030183 -0.000048367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523392 RMS 0.000537572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121966 RMS 0.000265739 Search for a local minimum. Step number 4 out of a maximum of 99 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= -4.75D-04 DEPred=-4.38D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 2.9995D+00 Trust test= 1.08D+00 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- -0.00077 0.00109 0.00812 0.01646 0.01802 Eigenvalues --- 0.03040 0.03423 0.03446 0.03729 0.03857 Eigenvalues --- 0.04153 0.04304 0.04714 0.07129 0.07926 Eigenvalues --- 0.08210 0.08435 0.08482 0.09251 0.10010 Eigenvalues --- 0.11135 0.11239 0.11353 0.16766 0.17313 Eigenvalues --- 0.18311 0.30847 0.31748 0.31863 0.31878 Eigenvalues --- 0.31890 0.31984 0.34494 0.34811 0.35841 Eigenvalues --- 0.36545 0.38763 0.40359 0.41902 0.44092 Eigenvalues --- 0.50356 0.76497 Use linear search instead of GDIIS. RFO step: Lambda=-1.42520578D-03 EMin=-7.68463918D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10444425 RMS(Int)= 0.01592551 Iteration 2 RMS(Cart)= 0.01504246 RMS(Int)= 0.00157475 Iteration 3 RMS(Cart)= 0.00020378 RMS(Int)= 0.00156209 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00156209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12220 -0.00007 0.00000 0.00186 0.00186 2.12405 R2 2.12304 -0.00003 0.00000 -0.00201 -0.00201 2.12103 R3 2.86198 0.00066 0.00000 0.00503 0.00488 2.86686 R4 2.87173 0.00085 0.00000 -0.00032 -0.00126 2.87046 R5 2.12002 -0.00005 0.00000 -0.00241 -0.00241 2.11761 R6 2.12199 -0.00006 0.00000 0.00184 0.00184 2.12383 R7 2.86414 0.00099 0.00000 0.01652 0.01729 2.88144 R8 2.12892 0.00006 0.00000 0.00388 0.00388 2.13280 R9 2.12222 0.00007 0.00000 0.00708 0.00708 2.12930 R10 2.80040 0.00050 0.00000 -0.00703 -0.00771 2.79269 R11 2.07909 -0.00013 0.00000 0.00471 0.00471 2.08380 R12 2.52890 -0.00112 0.00000 -0.01210 -0.01196 2.51694 R13 2.07608 -0.00013 0.00000 0.00336 0.00336 2.07944 R14 2.80455 0.00013 0.00000 0.00059 0.00146 2.80601 R15 2.12262 0.00011 0.00000 0.00621 0.00621 2.12883 R16 2.11916 0.00005 0.00000 0.00294 0.00294 2.12211 A1 1.85407 0.00015 0.00000 0.01400 0.01323 1.86730 A2 1.90682 -0.00002 0.00000 -0.02644 -0.02486 1.88196 A3 1.89275 0.00008 0.00000 -0.00516 -0.00384 1.88891 A4 1.88451 0.00007 0.00000 0.00878 0.01072 1.89523 A5 1.90060 0.00004 0.00000 0.00223 0.00422 1.90483 A6 2.01829 -0.00028 0.00000 0.00758 0.00156 2.01985 A7 1.90655 0.00007 0.00000 -0.00494 -0.00375 1.90280 A8 1.90709 -0.00018 0.00000 -0.02132 -0.02025 1.88684 A9 1.97890 -0.00012 0.00000 0.01633 0.01232 1.99123 A10 1.86596 0.00010 0.00000 0.01275 0.01213 1.87809 A11 1.90730 0.00019 0.00000 0.00563 0.00712 1.91443 A12 1.89466 -0.00005 0.00000 -0.00852 -0.00762 1.88704 A13 1.90080 -0.00017 0.00000 -0.00257 -0.00141 1.89938 A14 1.90579 0.00003 0.00000 -0.00204 0.00049 1.90628 A15 2.00849 0.00012 0.00000 0.02003 0.01333 2.02182 A16 1.85628 0.00013 0.00000 -0.00066 -0.00149 1.85478 A17 1.87247 -0.00013 0.00000 0.00389 0.00603 1.87851 A18 1.91378 0.00001 0.00000 -0.01986 -0.01789 1.89589 A19 2.02612 -0.00008 0.00000 -0.01782 -0.01534 2.01079 A20 2.12756 0.00029 0.00000 0.03447 0.02948 2.15704 A21 2.12881 -0.00021 0.00000 -0.01652 -0.01401 2.11480 A22 2.13814 -0.00013 0.00000 -0.01399 -0.01222 2.12592 A23 2.09757 0.00020 0.00000 0.02725 0.02369 2.12126 A24 2.04740 -0.00006 0.00000 -0.01328 -0.01150 2.03590 A25 1.91909 0.00023 0.00000 0.02282 0.01991 1.93900 A26 1.92000 -0.00018 0.00000 -0.00885 -0.00825 1.91176 A27 1.91104 0.00013 0.00000 0.00395 0.00498 1.91602 A28 1.91092 -0.00022 0.00000 -0.01775 -0.01694 1.89399 A29 1.92996 -0.00005 0.00000 -0.00399 -0.00318 1.92678 A30 1.87233 0.00008 0.00000 0.00310 0.00267 1.87500 D1 -0.52768 -0.00013 0.00000 -0.13301 -0.13314 -0.66082 D2 -2.56342 -0.00019 0.00000 -0.13347 -0.13425 -2.69768 D3 1.60395 0.00008 0.00000 -0.11822 -0.11819 1.48577 D4 1.48159 0.00006 0.00000 -0.12556 -0.12494 1.35665 D5 -0.55415 0.00000 0.00000 -0.12602 -0.12605 -0.68020 D6 -2.66996 0.00028 0.00000 -0.11077 -0.10998 -2.77994 D7 -2.66822 -0.00002 0.00000 -0.11068 -0.10990 -2.77812 D8 1.57923 -0.00008 0.00000 -0.11113 -0.11101 1.46821 D9 -0.53658 0.00020 0.00000 -0.09588 -0.09495 -0.63153 D10 -0.19954 0.00035 0.00000 0.27053 0.27040 0.07086 D11 1.82067 0.00044 0.00000 0.26721 0.26811 2.08878 D12 -2.30209 0.00056 0.00000 0.25394 0.25451 -2.04758 D13 -2.20996 0.00011 0.00000 0.25556 0.25455 -1.95541 D14 -0.18975 0.00020 0.00000 0.25223 0.25226 0.06251 D15 1.97068 0.00032 0.00000 0.23897 0.23866 2.20934 D16 1.94844 0.00019 0.00000 0.23701 0.23599 2.18442 D17 -2.31454 0.00027 0.00000 0.23369 0.23370 -2.08084 D18 -0.15411 0.00040 0.00000 0.22042 0.22009 0.06598 D19 0.93203 -0.00040 0.00000 -0.08146 -0.08207 0.84996 D20 -1.17387 -0.00016 0.00000 -0.06836 -0.06837 -1.24224 D21 3.05581 -0.00023 0.00000 -0.06926 -0.06970 2.98611 D22 3.06324 -0.00025 0.00000 -0.07254 -0.07303 2.99021 D23 0.95735 -0.00001 0.00000 -0.05944 -0.05933 0.89802 D24 -1.09616 -0.00008 0.00000 -0.06034 -0.06065 -1.15682 D25 -1.19075 -0.00005 0.00000 -0.05899 -0.05892 -1.24967 D26 2.98654 0.00019 0.00000 -0.04589 -0.04522 2.94132 D27 0.93303 0.00012 0.00000 -0.04679 -0.04655 0.88648 D28 -2.69447 -0.00021 0.00000 -0.18089 -0.18152 -2.87598 D29 0.48635 -0.00032 0.00000 -0.18415 -0.18527 0.30108 D30 1.47071 0.00002 0.00000 -0.19349 -0.19308 1.27762 D31 -1.63166 -0.00009 0.00000 -0.19674 -0.19683 -1.82850 D32 -0.53827 -0.00007 0.00000 -0.18466 -0.18544 -0.72371 D33 2.64254 -0.00018 0.00000 -0.18792 -0.18919 2.45335 D34 3.09424 0.00010 0.00000 0.00668 0.00700 3.10124 D35 -0.06034 0.00005 0.00000 0.00471 0.00453 -0.05581 D36 -0.00582 -0.00002 0.00000 0.00317 0.00298 -0.00284 D37 3.12278 -0.00006 0.00000 0.00119 0.00051 3.12329 D38 -0.65311 0.00023 0.00000 0.12812 0.12893 -0.52417 D39 1.45826 0.00002 0.00000 0.12028 0.12030 1.57856 D40 -2.76556 -0.00005 0.00000 0.11079 0.11148 -2.65408 D41 2.47615 0.00019 0.00000 0.12622 0.12657 2.60272 D42 -1.69567 -0.00002 0.00000 0.11838 0.11794 -1.57773 D43 0.36370 -0.00009 0.00000 0.10890 0.10911 0.47281 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.441524 0.001800 NO RMS Displacement 0.112146 0.001200 NO Predicted change in Energy=-1.383837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255270 -0.737927 0.145393 2 1 0 -1.671822 -0.833448 1.184979 3 1 0 -1.976132 -1.251026 -0.545165 4 6 0 -1.216225 0.737473 -0.205598 5 1 0 -2.126444 1.237316 0.215575 6 1 0 -1.263683 0.831725 -1.324517 7 6 0 0.079199 -1.462106 0.099874 8 1 0 0.256369 -1.962196 1.096031 9 1 0 0.026621 -2.289101 -0.663631 10 6 0 1.258457 -0.621668 -0.195071 11 1 0 2.168262 -1.173743 -0.483890 12 6 0 1.262651 0.705888 -0.087543 13 1 0 2.168680 1.300377 -0.278750 14 6 0 0.036604 1.459386 0.278393 15 1 0 0.001938 1.563537 1.399558 16 1 0 0.069749 2.494929 -0.154753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124001 0.000000 3 H 1.122401 1.805650 0.000000 4 C 1.517077 2.146873 2.155666 0.000000 5 H 2.159966 2.331199 2.606370 1.120593 0.000000 6 H 2.150468 3.039235 2.335129 1.123884 1.811283 7 C 1.518984 2.153772 2.164490 2.570911 3.487854 8 H 2.165086 2.236046 2.860655 3.339308 4.085324 9 H 2.168848 2.901894 2.258905 3.303726 4.224252 10 C 2.539341 3.245909 3.313794 2.823371 3.883556 11 H 3.508063 4.200854 4.145568 3.896787 4.974631 12 C 2.911835 3.549647 3.811646 2.481886 3.443873 13 H 4.007244 4.630892 4.874433 3.432170 4.323935 14 C 2.552413 2.999617 3.475009 1.524790 2.175324 15 H 2.906929 2.931391 3.951769 2.177804 2.457284 16 H 3.506724 3.988238 4.286050 2.178294 2.557732 6 7 8 9 10 6 H 0.000000 7 C 3.015607 0.000000 8 H 3.996949 1.128630 0.000000 9 H 3.441106 1.126776 1.804456 0.000000 10 C 3.122370 1.477829 2.113797 2.125394 0.000000 11 H 4.062857 2.188177 2.602526 2.421354 1.102701 12 C 2.815724 2.477071 3.087413 3.290836 1.331910 13 H 3.618615 3.484337 4.023846 4.197726 2.128324 14 C 2.157319 2.927251 3.524777 3.865057 2.459244 15 H 3.091591 3.293883 3.547909 4.370375 2.982751 16 H 2.431591 3.965230 4.633060 4.811211 3.335840 11 12 13 14 15 11 H 0.000000 12 C 2.123732 0.000000 13 H 2.482611 1.100394 0.000000 14 C 3.472523 1.484877 2.209398 0.000000 15 H 3.966490 2.129890 2.753315 1.126526 0.000000 16 H 4.239250 2.151325 2.418230 1.122971 1.813277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940386 -1.089722 0.075048 2 1 0 1.101404 -1.539803 1.092338 3 1 0 1.568283 -1.676996 -0.646505 4 6 0 -0.519963 -1.277955 -0.290293 5 1 0 -0.862057 -2.279954 0.076718 6 1 0 -0.602136 -1.280262 -1.411167 7 6 0 1.431958 0.347143 0.108009 8 1 0 1.892960 0.551297 1.117764 9 1 0 2.258075 0.474013 -0.647676 10 6 0 0.407355 1.384213 -0.134183 11 1 0 0.800683 2.387387 -0.368455 12 6 0 -0.902573 1.161640 -0.041805 13 1 0 -1.639364 1.965047 -0.191945 14 6 0 -1.441951 -0.190566 0.250549 15 1 0 -1.541709 -0.302255 1.367076 16 1 0 -2.467412 -0.306995 -0.192098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7273292 4.5817363 2.5528513 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9027951399 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.003862 0.003077 0.012247 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.123648336152E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001657655 0.003951894 0.005514689 2 1 -0.000449609 -0.000845391 -0.000249342 3 1 0.000107904 0.000387855 0.000396832 4 6 0.006494374 -0.000015423 -0.004058497 5 1 0.000640381 0.000521502 0.000014892 6 1 -0.000391235 0.001303568 0.000520136 7 6 -0.001916957 -0.003953599 -0.002044302 8 1 -0.000321302 0.000363223 -0.001372692 9 1 -0.000252353 0.001138918 0.000699329 10 6 0.002763694 -0.004466220 0.000750002 11 1 -0.000363040 0.000030935 0.000234176 12 6 -0.002587404 0.007381343 -0.001361958 13 1 -0.000439378 0.000187394 0.000319309 14 6 -0.003807325 -0.004851197 0.002110372 15 1 -0.000465445 0.000543376 -0.001638430 16 1 -0.000669959 -0.001678178 0.000165483 ------------------------------------------------------------------- Cartesian Forces: Max 0.007381343 RMS 0.002413741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007258380 RMS 0.001243364 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.12D-04 DEPred=-1.38D-03 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0328D+00 Trust test= 5.15D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00267 0.00816 0.01667 0.01807 Eigenvalues --- 0.03088 0.03432 0.03704 0.03844 0.04144 Eigenvalues --- 0.04176 0.04675 0.06217 0.07187 0.08096 Eigenvalues --- 0.08258 0.08475 0.08535 0.09395 0.10003 Eigenvalues --- 0.11147 0.11236 0.11352 0.16770 0.16902 Eigenvalues --- 0.18116 0.31462 0.31859 0.31875 0.31886 Eigenvalues --- 0.31983 0.32675 0.34457 0.34865 0.35898 Eigenvalues --- 0.36526 0.39258 0.41503 0.42980 0.45127 Eigenvalues --- 0.62913 0.85429 RFO step: Lambda=-3.81164777D-03 EMin= 7.63662620D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12724711 RMS(Int)= 0.14053568 Iteration 2 RMS(Cart)= 0.09661086 RMS(Int)= 0.05118778 Iteration 3 RMS(Cart)= 0.04592062 RMS(Int)= 0.01155524 Iteration 4 RMS(Cart)= 0.00177351 RMS(Int)= 0.01142837 Iteration 5 RMS(Cart)= 0.00000396 RMS(Int)= 0.01142837 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01142837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00001 0.00372 -0.00175 0.00196 2.12602 R2 2.12103 -0.00049 -0.00402 0.00233 -0.00168 2.11935 R3 2.86686 -0.00108 0.00976 -0.00917 -0.00329 2.86357 R4 2.87046 -0.00025 -0.00253 0.00007 -0.01201 2.85845 R5 2.11761 -0.00028 -0.00481 0.00322 -0.00159 2.11602 R6 2.12383 -0.00039 0.00368 -0.00290 0.00078 2.12461 R7 2.88144 -0.00726 0.03458 -0.01912 0.02064 2.90207 R8 2.13280 -0.00142 0.00777 -0.00358 0.00419 2.13699 R9 2.12930 -0.00130 0.01416 -0.00443 0.00973 2.13903 R10 2.79269 0.00142 -0.01541 0.00667 -0.01381 2.77889 R11 2.08380 -0.00038 0.00942 -0.00174 0.00768 2.09148 R12 2.51694 0.00520 -0.02391 0.01052 -0.00937 2.50757 R13 2.07944 -0.00032 0.00673 -0.00110 0.00563 2.08507 R14 2.80601 -0.00263 0.00292 -0.00311 0.00955 2.81556 R15 2.12883 -0.00157 0.01242 -0.00489 0.00753 2.13635 R16 2.12211 -0.00163 0.00588 -0.00123 0.00466 2.12676 A1 1.86730 -0.00012 0.02647 -0.00925 0.01093 1.87823 A2 1.88196 0.00037 -0.04972 0.01961 -0.01952 1.86245 A3 1.88891 0.00001 -0.00767 0.01418 0.01518 1.90410 A4 1.89523 -0.00078 0.02145 -0.01098 0.02703 1.92226 A5 1.90483 -0.00071 0.00845 -0.00857 0.01635 1.92118 A6 2.01985 0.00116 0.00312 -0.00507 -0.04750 1.97235 A7 1.90280 -0.00003 -0.00750 0.00021 0.00270 1.90550 A8 1.88684 0.00112 -0.04049 0.02386 -0.00974 1.87710 A9 1.99123 0.00021 0.02465 -0.02456 -0.02860 1.96263 A10 1.87809 -0.00024 0.02426 -0.00863 0.01129 1.88938 A11 1.91443 -0.00123 0.01425 -0.00860 0.01700 1.93143 A12 1.88704 0.00017 -0.01524 0.01897 0.00859 1.89563 A13 1.89938 -0.00003 -0.00283 0.00096 0.01215 1.91153 A14 1.90628 0.00058 0.00098 0.00370 0.01920 1.92547 A15 2.02182 -0.00147 0.02666 -0.00809 -0.03351 1.98831 A16 1.85478 -0.00016 -0.00299 -0.00058 -0.00992 1.84487 A17 1.87851 0.00054 0.01207 -0.00289 0.02785 1.90635 A18 1.89589 0.00063 -0.03578 0.00732 -0.01427 1.88162 A19 2.01079 0.00067 -0.03068 -0.00086 -0.01378 1.99701 A20 2.15704 -0.00173 0.05897 -0.00246 0.02090 2.17794 A21 2.11480 0.00107 -0.02801 0.00353 -0.00674 2.10806 A22 2.12592 0.00057 -0.02444 0.00240 -0.01173 2.11419 A23 2.12126 -0.00022 0.04738 -0.00298 0.02376 2.14502 A24 2.03590 -0.00035 -0.02300 0.00062 -0.01204 2.02387 A25 1.93900 0.00120 0.03983 -0.00779 0.01500 1.95401 A26 1.91176 -0.00018 -0.01649 0.00701 -0.00536 1.90640 A27 1.91602 -0.00122 0.00997 -0.00586 0.00940 1.92542 A28 1.89399 0.00050 -0.03387 0.01435 -0.01574 1.87824 A29 1.92678 -0.00046 -0.00636 -0.00329 -0.00349 1.92329 A30 1.87500 0.00015 0.00535 -0.00393 -0.00094 1.87406 D1 -0.66082 0.00064 -0.26629 -0.06357 -0.33156 -0.99238 D2 -2.69768 0.00032 -0.26851 -0.06657 -0.34103 -3.03870 D3 1.48577 -0.00083 -0.23637 -0.09183 -0.32746 1.15831 D4 1.35665 0.00029 -0.24987 -0.06979 -0.31526 1.04140 D5 -0.68020 -0.00003 -0.25209 -0.07279 -0.32472 -1.00492 D6 -2.77994 -0.00118 -0.21996 -0.09805 -0.31115 -3.09110 D7 -2.77812 -0.00043 -0.21981 -0.09346 -0.30702 -3.08514 D8 1.46821 -0.00075 -0.22202 -0.09646 -0.31649 1.15172 D9 -0.63153 -0.00190 -0.18989 -0.12171 -0.30292 -0.93445 D10 0.07086 -0.00066 0.54081 0.06930 0.61030 0.68116 D11 2.08878 -0.00055 0.53622 0.07115 0.61602 2.70481 D12 -2.04758 -0.00032 0.50902 0.07796 0.58810 -1.45948 D13 -1.95541 -0.00015 0.50911 0.07711 0.57933 -1.37608 D14 0.06251 -0.00004 0.50452 0.07896 0.58505 0.64757 D15 2.20934 0.00019 0.47732 0.08577 0.55713 2.76647 D16 2.18442 0.00061 0.47198 0.10215 0.56544 2.74986 D17 -2.08084 0.00072 0.46739 0.10401 0.57117 -1.50968 D18 0.06598 0.00095 0.44019 0.11082 0.54324 0.60922 D19 0.84996 0.00167 -0.16414 0.07112 -0.09825 0.75171 D20 -1.24224 0.00040 -0.13673 0.05364 -0.08457 -1.32681 D21 2.98611 0.00105 -0.13939 0.05772 -0.08577 2.90034 D22 2.99021 0.00085 -0.14606 0.04739 -0.10239 2.88782 D23 0.89802 -0.00041 -0.11865 0.02991 -0.08871 0.80931 D24 -1.15682 0.00023 -0.12131 0.03399 -0.08991 -1.24673 D25 -1.24967 -0.00001 -0.11785 0.04313 -0.07398 -1.32365 D26 2.94132 -0.00128 -0.09044 0.02565 -0.06030 2.88102 D27 0.88648 -0.00063 -0.09310 0.02973 -0.06150 0.82498 D28 -2.87598 -0.00067 -0.36303 -0.04864 -0.41028 2.99692 D29 0.30108 -0.00104 -0.37054 -0.05561 -0.42585 -0.12477 D30 1.27762 -0.00004 -0.38616 -0.04219 -0.42418 0.85345 D31 -1.82850 -0.00041 -0.39367 -0.04915 -0.43974 -2.26824 D32 -0.72371 -0.00046 -0.37087 -0.04371 -0.41949 -1.14320 D33 2.45335 -0.00083 -0.37838 -0.05068 -0.43505 2.01830 D34 3.10124 -0.00006 0.01400 -0.00125 0.01421 3.11546 D35 -0.05581 -0.00003 0.00907 0.00283 0.01353 -0.04228 D36 -0.00284 -0.00044 0.00596 -0.00852 -0.00220 -0.00504 D37 3.12329 -0.00041 0.00103 -0.00445 -0.00288 3.12041 D38 -0.52417 -0.00073 0.25787 -0.01297 0.24651 -0.27767 D39 1.57856 0.00012 0.24060 0.00015 0.23882 1.81738 D40 -2.65408 0.00033 0.22295 0.00203 0.22658 -2.42750 D41 2.60272 -0.00069 0.25313 -0.00908 0.24584 2.84856 D42 -1.57773 0.00015 0.23587 0.00404 0.23815 -1.33958 D43 0.47281 0.00037 0.21822 0.00592 0.22591 0.69872 Item Value Threshold Converged? Maximum Force 0.007258 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.863760 0.001800 NO RMS Displacement 0.251160 0.001200 NO Predicted change in Energy=-1.818169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216574 -0.725637 0.286833 2 1 0 -1.301932 -0.657301 1.406546 3 1 0 -2.111597 -1.287914 -0.088083 4 6 0 -1.235279 0.695378 -0.239101 5 1 0 -2.170220 1.204044 0.108730 6 1 0 -1.260757 0.641044 -1.361794 7 6 0 0.050948 -1.470834 -0.068292 8 1 0 0.203237 -2.324694 0.657342 9 1 0 -0.047676 -1.950106 -1.088992 10 6 0 1.254939 -0.626648 -0.082259 11 1 0 2.203706 -1.184662 -0.197959 12 6 0 1.255566 0.693441 0.052504 13 1 0 2.198770 1.265952 0.057387 14 6 0 0.006001 1.494036 0.184903 15 1 0 -0.095971 1.792020 1.270656 16 1 0 0.085794 2.441299 -0.417533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125039 0.000000 3 H 1.121510 1.813048 0.000000 4 C 1.515334 2.131276 2.173520 0.000000 5 H 2.159821 2.429579 2.500405 1.119752 0.000000 6 H 2.141901 3.057957 2.463158 1.124296 1.818388 7 C 1.512628 2.160386 2.170358 2.525080 3.481364 8 H 2.170281 2.367918 2.643676 3.463202 4.287920 9 H 2.181408 3.077696 2.387486 3.021804 3.986025 10 C 2.500880 2.958896 3.430870 2.823745 3.888396 11 H 3.484831 3.891278 4.317937 3.919549 4.993116 12 C 2.860099 3.193545 3.909388 2.507856 3.464085 13 H 3.960258 4.215928 5.012251 3.493730 4.369730 14 C 2.536144 2.798455 3.506849 1.535711 2.196778 15 H 2.926133 2.733493 3.923635 2.186324 2.449142 16 H 3.495966 3.854137 4.340979 2.196660 2.626282 6 7 8 9 10 6 H 0.000000 7 C 2.802453 0.000000 8 H 3.875021 1.130846 0.000000 9 H 2.874029 1.131926 1.803595 0.000000 10 C 3.094022 1.470523 2.129893 2.112311 0.000000 11 H 4.085367 2.175563 2.456235 2.539403 1.106764 12 C 2.887016 2.479876 3.253054 3.160663 1.326950 13 H 3.791162 3.481226 4.151486 4.087020 2.119494 14 C 2.173601 2.976001 3.852895 3.672574 2.475585 15 H 3.100204 3.529955 4.172890 4.424226 3.083065 16 H 2.438390 3.927846 4.887109 4.444447 3.300244 11 12 13 14 15 11 H 0.000000 12 C 2.118720 0.000000 13 H 2.463887 1.103371 0.000000 14 C 3.485960 1.489931 2.208284 0.000000 15 H 4.038067 2.125422 2.648510 1.130510 0.000000 16 H 4.204921 2.155066 2.464073 1.125435 1.817851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794051 -1.142696 0.254384 2 1 0 0.708597 -1.254569 1.370581 3 1 0 1.414582 -1.996071 -0.125716 4 6 0 -0.612786 -1.232480 -0.301483 5 1 0 -1.073198 -2.202022 0.017660 6 1 0 -0.534824 -1.231982 -1.423072 7 6 0 1.471418 0.172569 -0.060729 8 1 0 2.300463 0.358985 0.685424 9 1 0 1.975738 0.122446 -1.072859 10 6 0 0.559306 1.326006 -0.069354 11 1 0 1.063572 2.307474 -0.155160 12 6 0 -0.761011 1.247909 0.037696 13 1 0 -1.387215 2.156301 0.048619 14 6 0 -1.490298 -0.048098 0.129355 15 1 0 -1.803333 -0.189083 1.206473 16 1 0 -2.428466 -0.010744 -0.491168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7779090 4.5750636 2.5624631 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0317239008 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998488 0.009427 0.006778 0.053729 Ang= 6.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.145696962545E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000725405 0.005529032 0.008379522 2 1 -0.000399741 -0.003175995 -0.000060123 3 1 0.001248034 0.000801771 -0.000298992 4 6 0.011488905 0.002183155 -0.005762079 5 1 0.002078646 0.001597113 -0.000052731 6 1 -0.000715016 0.002975893 0.001002877 7 6 -0.005823533 -0.011127604 -0.005512534 8 1 -0.001197803 0.003415354 -0.001505788 9 1 -0.001639194 0.002200728 0.002838900 10 6 0.011138154 -0.010097248 0.002404559 11 1 -0.001252737 0.001333764 0.000134996 12 6 -0.005248198 0.016606205 -0.002715980 13 1 -0.001905832 0.000204949 0.000221842 14 6 -0.006399501 -0.008357359 0.004168494 15 1 -0.000806151 -0.000068530 -0.004192099 16 1 -0.001291437 -0.004021229 0.000949134 ------------------------------------------------------------------- Cartesian Forces: Max 0.016606205 RMS 0.005072101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014504868 RMS 0.002771085 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.20D-03 DEPred=-1.82D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.33D+00 DXNew= 2.4000D+00 7.0032D+00 Trust test= 1.21D+00 RLast= 2.33D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00234 0.00814 0.01666 0.01801 Eigenvalues --- 0.03081 0.03417 0.03693 0.03840 0.04126 Eigenvalues --- 0.04168 0.04542 0.05899 0.07178 0.08220 Eigenvalues --- 0.08281 0.08485 0.08539 0.09403 0.09915 Eigenvalues --- 0.11114 0.11188 0.11370 0.13939 0.14813 Eigenvalues --- 0.17828 0.31356 0.31633 0.31863 0.31884 Eigenvalues --- 0.31976 0.32282 0.34058 0.34753 0.36077 Eigenvalues --- 0.36516 0.38516 0.41113 0.41803 0.47694 Eigenvalues --- 0.58859 0.80898 RFO step: Lambda=-1.60766795D-03 EMin= 1.85211834D-04 Quartic linear search produced a step of 0.08083. Iteration 1 RMS(Cart)= 0.04522072 RMS(Int)= 0.00155274 Iteration 2 RMS(Cart)= 0.00141835 RMS(Int)= 0.00100145 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00100145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12602 -0.00022 0.00016 -0.00231 -0.00216 2.12386 R2 2.11935 -0.00130 -0.00014 0.00024 0.00011 2.11945 R3 2.86357 0.00093 -0.00027 -0.00498 -0.00548 2.85809 R4 2.85845 0.00060 -0.00097 0.00443 0.00253 2.86098 R5 2.11602 -0.00103 -0.00013 0.00178 0.00165 2.11767 R6 2.12461 -0.00113 0.00006 -0.00284 -0.00278 2.12183 R7 2.90207 -0.01450 0.00167 -0.02137 -0.01934 2.88273 R8 2.13699 -0.00371 0.00034 -0.00684 -0.00650 2.13049 R9 2.13903 -0.00335 0.00079 -0.00604 -0.00526 2.13377 R10 2.77889 0.00774 -0.00112 0.01369 0.01213 2.79102 R11 2.09148 -0.00176 0.00062 -0.00465 -0.00403 2.08745 R12 2.50757 0.01179 -0.00076 0.01161 0.01125 2.51883 R13 2.08507 -0.00152 0.00045 -0.00177 -0.00132 2.08375 R14 2.81556 -0.00623 0.00077 -0.00546 -0.00380 2.81176 R15 2.13635 -0.00397 0.00061 -0.00482 -0.00421 2.13214 R16 2.12676 -0.00398 0.00038 -0.00173 -0.00135 2.12541 A1 1.87823 -0.00020 0.00088 -0.00011 0.00010 1.87833 A2 1.86245 0.00191 -0.00158 0.01604 0.01567 1.87812 A3 1.90410 -0.00055 0.00123 -0.00070 0.00139 1.90549 A4 1.92226 -0.00079 0.00219 -0.00552 -0.00197 1.92029 A5 1.92118 -0.00123 0.00132 -0.01088 -0.00800 1.91318 A6 1.97235 0.00092 -0.00384 0.00199 -0.00629 1.96606 A7 1.90550 0.00064 0.00022 0.00247 0.00341 1.90890 A8 1.87710 0.00188 -0.00079 0.01714 0.01675 1.89385 A9 1.96263 0.00092 -0.00231 -0.01069 -0.01514 1.94749 A10 1.88938 -0.00030 0.00091 -0.00655 -0.00598 1.88340 A11 1.93143 -0.00304 0.00137 -0.01115 -0.00897 1.92246 A12 1.89563 -0.00001 0.00069 0.00969 0.01077 1.90640 A13 1.91153 -0.00077 0.00098 0.00299 0.00573 1.91726 A14 1.92547 -0.00033 0.00155 -0.01030 -0.00808 1.91739 A15 1.98831 -0.00210 -0.00271 -0.01532 -0.02252 1.96579 A16 1.84487 0.00053 -0.00080 0.01180 0.01038 1.85525 A17 1.90635 0.00140 0.00225 0.00732 0.01102 1.91738 A18 1.88162 0.00150 -0.00115 0.00569 0.00567 1.88729 A19 1.99701 0.00317 -0.00111 0.00761 0.00793 2.00494 A20 2.17794 -0.00528 0.00169 -0.01122 -0.01247 2.16547 A21 2.10806 0.00212 -0.00054 0.00381 0.00469 2.11276 A22 2.11419 0.00120 -0.00095 0.00052 0.00033 2.11452 A23 2.14502 0.00006 0.00192 0.00488 0.00521 2.15024 A24 2.02387 -0.00126 -0.00097 -0.00523 -0.00544 2.01842 A25 1.95401 0.00391 0.00121 0.00761 0.00765 1.96166 A26 1.90640 -0.00104 -0.00043 0.00380 0.00352 1.90992 A27 1.92542 -0.00272 0.00076 -0.01021 -0.00905 1.91637 A28 1.87824 0.00029 -0.00127 0.00813 0.00690 1.88514 A29 1.92329 -0.00120 -0.00028 -0.00637 -0.00605 1.91724 A30 1.87406 0.00072 -0.00008 -0.00280 -0.00301 1.87106 D1 -0.99238 0.00083 -0.02680 -0.00260 -0.02958 -1.02197 D2 -3.03870 -0.00019 -0.02756 -0.00565 -0.03374 -3.07244 D3 1.15831 -0.00196 -0.02647 -0.02244 -0.04881 1.10950 D4 1.04140 0.00125 -0.02548 0.00337 -0.02166 1.01973 D5 -1.00492 0.00023 -0.02625 0.00033 -0.02582 -1.03074 D6 -3.09110 -0.00154 -0.02515 -0.01647 -0.04089 -3.13199 D7 -3.08514 -0.00029 -0.02482 -0.01354 -0.03797 -3.12311 D8 1.15172 -0.00132 -0.02558 -0.01658 -0.04212 1.10960 D9 -0.93445 -0.00309 -0.02448 -0.03338 -0.05720 -0.99165 D10 0.68116 -0.00172 0.04933 0.03725 0.08673 0.76790 D11 2.70481 -0.00171 0.04979 0.04736 0.09798 2.80279 D12 -1.45948 -0.00149 0.04754 0.03628 0.08402 -1.37546 D13 -1.37608 -0.00043 0.04683 0.04416 0.09045 -1.28563 D14 0.64757 -0.00042 0.04729 0.05428 0.10170 0.74927 D15 2.76647 -0.00019 0.04503 0.04320 0.08773 2.85420 D16 2.74986 0.00087 0.04570 0.05812 0.10337 2.85323 D17 -1.50968 0.00088 0.04617 0.06823 0.11462 -1.39506 D18 0.60922 0.00111 0.04391 0.05715 0.10065 0.70988 D19 0.75171 0.00229 -0.00794 -0.00261 -0.01130 0.74041 D20 -1.32681 0.00017 -0.00684 -0.01997 -0.02714 -1.35395 D21 2.90034 0.00153 -0.00693 -0.01283 -0.02027 2.88007 D22 2.88782 0.00156 -0.00828 -0.01512 -0.02378 2.86404 D23 0.80931 -0.00056 -0.00717 -0.03248 -0.03962 0.76969 D24 -1.24673 0.00081 -0.00727 -0.02534 -0.03275 -1.27948 D25 -1.32365 -0.00060 -0.00598 -0.02375 -0.02982 -1.35347 D26 2.88102 -0.00272 -0.00487 -0.04111 -0.04566 2.83537 D27 0.82498 -0.00136 -0.00497 -0.03397 -0.03879 0.78620 D28 2.99692 -0.00057 -0.03316 -0.04114 -0.07358 2.92334 D29 -0.12477 -0.00152 -0.03442 -0.05255 -0.08619 -0.21096 D30 0.85345 0.00085 -0.03429 -0.03978 -0.07340 0.78005 D31 -2.26824 -0.00010 -0.03554 -0.05120 -0.08601 -2.35425 D32 -1.14320 -0.00129 -0.03391 -0.06040 -0.09453 -1.23773 D33 2.01830 -0.00224 -0.03516 -0.07181 -0.10714 1.91116 D34 3.11546 0.00040 0.00115 0.00810 0.00953 3.12499 D35 -0.04228 0.00058 0.00109 0.02153 0.02330 -0.01898 D36 -0.00504 -0.00061 -0.00018 -0.00402 -0.00384 -0.00888 D37 3.12041 -0.00043 -0.00023 0.00940 0.00993 3.13034 D38 -0.27767 -0.00116 0.01992 0.00543 0.02536 -0.25230 D39 1.81738 0.00009 0.01930 0.01996 0.03898 1.85636 D40 -2.42750 0.00046 0.01831 0.01782 0.03603 -2.39147 D41 2.84856 -0.00097 0.01987 0.01825 0.03848 2.88704 D42 -1.33958 0.00028 0.01925 0.03278 0.05210 -1.28749 D43 0.69872 0.00065 0.01826 0.03064 0.04915 0.74786 Item Value Threshold Converged? Maximum Force 0.014505 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.168585 0.001800 NO RMS Displacement 0.045369 0.001200 NO Predicted change in Energy=-9.291752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197993 -0.717988 0.312890 2 1 0 -1.231059 -0.639105 1.433529 3 1 0 -2.108541 -1.285083 -0.014552 4 6 0 -1.234138 0.686962 -0.245925 5 1 0 -2.165221 1.202635 0.104740 6 1 0 -1.275310 0.624031 -1.366228 7 6 0 0.047176 -1.476046 -0.095763 8 1 0 0.181898 -2.377234 0.568130 9 1 0 -0.072144 -1.871606 -1.146601 10 6 0 1.262099 -0.637171 -0.055552 11 1 0 2.213423 -1.193155 -0.133475 12 6 0 1.249617 0.689503 0.072580 13 1 0 2.187756 1.267581 0.112672 14 6 0 -0.002879 1.487108 0.167407 15 1 0 -0.118776 1.828797 1.236442 16 1 0 0.083045 2.410188 -0.469408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123898 0.000000 3 H 1.121566 1.812236 0.000000 4 C 1.512437 2.139866 2.169579 0.000000 5 H 2.160474 2.455676 2.491221 1.120625 0.000000 6 H 2.150914 3.071825 2.483147 1.122823 1.813965 7 C 1.513967 2.161733 2.165682 2.518515 3.479976 8 H 2.173095 2.401344 2.603540 3.472339 4.305712 9 H 2.174507 3.085322 2.402593 2.950884 3.924000 10 C 2.488842 2.903998 3.432592 2.832096 3.893212 11 H 3.473152 3.824517 4.324577 3.928506 4.996907 12 C 2.833650 3.125881 3.896640 2.504094 3.453325 13 H 3.930124 4.131393 4.999044 3.489279 4.353469 14 C 2.512352 2.762656 3.485966 1.525475 2.181874 15 H 2.916122 2.714140 3.901332 2.178355 2.420902 16 H 3.469660 3.827039 4.320298 2.180464 2.615824 6 7 8 9 10 6 H 0.000000 7 C 2.788077 0.000000 8 H 3.856525 1.127406 0.000000 9 H 2.779217 1.129144 1.805685 0.000000 10 C 3.122010 1.476945 2.140942 2.120006 0.000000 11 H 4.122269 2.184966 2.453851 2.590471 1.104630 12 C 2.906838 2.482700 3.284885 3.129334 1.332905 13 H 3.820226 3.486117 4.185163 4.067851 2.124434 14 C 2.171639 2.975238 3.889455 3.607266 2.482426 15 H 3.092397 3.567112 4.269395 4.401596 3.107581 16 H 2.416561 3.904319 4.899558 4.337791 3.293606 11 12 13 14 15 11 H 0.000000 12 C 2.125037 0.000000 13 H 2.473150 1.102673 0.000000 14 C 3.490893 1.487922 2.202287 0.000000 15 H 4.055615 2.127220 2.626387 1.128281 0.000000 16 H 4.199458 2.148348 2.464584 1.124720 1.813470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682656 -1.186877 0.287014 2 1 0 0.580043 -1.229506 1.405406 3 1 0 1.230600 -2.109561 -0.039059 4 6 0 -0.711068 -1.177486 -0.300277 5 1 0 -1.259644 -2.097293 0.029601 6 1 0 -0.626483 -1.208615 -1.419477 7 6 0 1.483445 0.040647 -0.092480 8 1 0 2.374326 0.142892 0.590836 9 1 0 1.896857 -0.078711 -1.136421 10 6 0 0.678261 1.278260 -0.055643 11 1 0 1.262129 2.214289 -0.111816 12 6 0 -0.650579 1.301859 0.045666 13 1 0 -1.202869 2.255458 0.084551 14 6 0 -1.484698 0.071433 0.110542 15 1 0 -1.851225 -0.046032 1.171145 16 1 0 -2.391834 0.190066 -0.543694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7981511 4.5806807 2.5766322 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1593646058 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999082 0.002826 0.000210 0.042752 Ang= 4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.157431284278E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001497934 0.000199831 0.005944113 2 1 -0.000352852 -0.002135688 0.000059785 3 1 0.000578571 0.000605553 -0.000065978 4 6 0.006191376 0.001482048 -0.003434104 5 1 0.001202278 0.000888590 -0.000275585 6 1 -0.000264357 0.001671247 0.000452332 7 6 -0.002783993 -0.004297841 -0.004713836 8 1 -0.000653892 0.002831539 -0.000666305 9 1 -0.000645734 0.000972933 0.001909220 10 6 0.006620543 -0.004420305 0.002257993 11 1 -0.000890175 0.001129505 0.000024590 12 6 -0.003365282 0.007119960 -0.001941750 13 1 -0.001226972 -0.000067924 -0.000040211 14 6 -0.002044326 -0.003442953 0.002254907 15 1 -0.000340158 -0.000295799 -0.002538203 16 1 -0.000527092 -0.002240697 0.000773032 ------------------------------------------------------------------- Cartesian Forces: Max 0.007119960 RMS 0.002640041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006567078 RMS 0.001414041 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.17D-03 DEPred=-9.29D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 4.0363D+00 1.2267D+00 Trust test= 1.26D+00 RLast= 4.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00238 0.00817 0.01667 0.01797 Eigenvalues --- 0.03070 0.03411 0.03650 0.03812 0.04085 Eigenvalues --- 0.04137 0.04260 0.05117 0.07149 0.07794 Eigenvalues --- 0.08234 0.08470 0.08493 0.09263 0.10064 Eigenvalues --- 0.11032 0.11191 0.11344 0.13910 0.15022 Eigenvalues --- 0.17805 0.27725 0.31754 0.31848 0.31864 Eigenvalues --- 0.31970 0.32151 0.33464 0.34012 0.35054 Eigenvalues --- 0.36273 0.37095 0.38866 0.41585 0.42562 Eigenvalues --- 0.52571 0.76002 RFO step: Lambda=-6.59632549D-04 EMin= 2.57285013D-04 Quartic linear search produced a step of 0.68373. Iteration 1 RMS(Cart)= 0.01876678 RMS(Int)= 0.00032821 Iteration 2 RMS(Cart)= 0.00026485 RMS(Int)= 0.00024766 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12386 -0.00008 -0.00147 -0.00393 -0.00541 2.11845 R2 2.11945 -0.00076 0.00007 -0.00183 -0.00176 2.11770 R3 2.85809 0.00212 -0.00374 0.00985 0.00613 2.86422 R4 2.86098 0.00051 0.00173 0.00643 0.00800 2.86899 R5 2.11767 -0.00068 0.00113 -0.00020 0.00093 2.11860 R6 2.12183 -0.00054 -0.00190 -0.00120 -0.00310 2.11873 R7 2.88273 -0.00657 -0.01323 -0.01085 -0.02409 2.85864 R8 2.13049 -0.00273 -0.00444 -0.00714 -0.01159 2.11890 R9 2.13377 -0.00205 -0.00360 -0.00860 -0.01220 2.12157 R10 2.79102 0.00402 0.00830 0.00924 0.01750 2.80852 R11 2.08745 -0.00134 -0.00276 -0.00678 -0.00954 2.07791 R12 2.51883 0.00411 0.00769 0.00231 0.01007 2.52890 R13 2.08375 -0.00108 -0.00090 -0.00360 -0.00450 2.07925 R14 2.81176 -0.00404 -0.00260 -0.01026 -0.01274 2.79902 R15 2.13214 -0.00246 -0.00288 -0.00720 -0.01008 2.12206 R16 2.12541 -0.00232 -0.00092 -0.00450 -0.00543 2.11998 A1 1.87833 -0.00057 0.00007 -0.00333 -0.00344 1.87489 A2 1.87812 0.00186 0.01071 0.02432 0.03545 1.91357 A3 1.90549 -0.00001 0.00095 -0.00223 -0.00087 1.90462 A4 1.92029 0.00017 -0.00135 -0.00658 -0.00794 1.91235 A5 1.91318 0.00030 -0.00547 0.00330 -0.00208 1.91110 A6 1.96606 -0.00169 -0.00430 -0.01471 -0.02014 1.94592 A7 1.90890 0.00012 0.00233 -0.00313 -0.00072 1.90819 A8 1.89385 0.00105 0.01145 0.01141 0.02286 1.91671 A9 1.94749 0.00098 -0.01035 0.01334 0.00245 1.94993 A10 1.88340 -0.00012 -0.00409 -0.00653 -0.01074 1.87267 A11 1.92246 -0.00160 -0.00613 -0.00958 -0.01559 1.90687 A12 1.90640 -0.00042 0.00736 -0.00587 0.00143 1.90783 A13 1.91726 -0.00123 0.00392 -0.02559 -0.02118 1.89608 A14 1.91739 -0.00003 -0.00552 -0.00083 -0.00644 1.91096 A15 1.96579 0.00019 -0.01540 0.02708 0.01077 1.97656 A16 1.85525 0.00055 0.00710 0.01353 0.02046 1.87571 A17 1.91738 0.00031 0.00754 -0.01591 -0.00817 1.90921 A18 1.88729 0.00027 0.00388 0.00142 0.00547 1.89276 A19 2.00494 0.00194 0.00542 0.00839 0.01404 2.01898 A20 2.16547 -0.00280 -0.00853 -0.00844 -0.01766 2.14781 A21 2.11276 0.00086 0.00321 0.00012 0.00356 2.11632 A22 2.11452 0.00042 0.00023 0.00084 0.00127 2.11579 A23 2.15024 0.00037 0.00356 0.00081 0.00389 2.15413 A24 2.01842 -0.00080 -0.00372 -0.00166 -0.00518 2.01325 A25 1.96166 0.00186 0.00523 -0.00761 -0.00287 1.95879 A26 1.90992 -0.00064 0.00241 0.00244 0.00479 1.91471 A27 1.91637 -0.00111 -0.00619 -0.00479 -0.01090 1.90547 A28 1.88514 0.00035 0.00471 0.01424 0.01892 1.90406 A29 1.91724 -0.00084 -0.00414 -0.00350 -0.00752 1.90973 A30 1.87106 0.00034 -0.00206 -0.00010 -0.00214 1.86891 D1 -1.02197 0.00026 -0.02023 0.02892 0.00861 -1.01336 D2 -3.07244 -0.00026 -0.02307 0.03199 0.00878 -3.06366 D3 1.10950 -0.00104 -0.03337 0.02352 -0.00992 1.09958 D4 1.01973 0.00073 -0.01481 0.03525 0.02052 1.04025 D5 -1.03074 0.00021 -0.01765 0.03832 0.02069 -1.01005 D6 -3.13199 -0.00056 -0.02796 0.02985 0.00199 -3.13000 D7 -3.12311 0.00006 -0.02596 0.02442 -0.00137 -3.12448 D8 1.10960 -0.00046 -0.02880 0.02748 -0.00119 1.10841 D9 -0.99165 -0.00123 -0.03911 0.01902 -0.01990 -1.01154 D10 0.76790 -0.00098 0.05930 -0.11154 -0.05218 0.71572 D11 2.80279 -0.00105 0.06699 -0.11057 -0.04340 2.75939 D12 -1.37546 -0.00061 0.05745 -0.09130 -0.03377 -1.40923 D13 -1.28563 -0.00047 0.06184 -0.10812 -0.04633 -1.33195 D14 0.74927 -0.00054 0.06954 -0.10715 -0.03755 0.71172 D15 2.85420 -0.00010 0.05999 -0.08788 -0.02792 2.82629 D16 2.85323 0.00027 0.07068 -0.09185 -0.02118 2.83205 D17 -1.39506 0.00020 0.07837 -0.09087 -0.01241 -1.40746 D18 0.70988 0.00064 0.06882 -0.07160 -0.00277 0.70711 D19 0.74041 0.00145 -0.00773 0.05440 0.04637 0.78677 D20 -1.35395 0.00024 -0.01856 0.03971 0.02102 -1.33293 D21 2.88007 0.00086 -0.01386 0.04119 0.02717 2.90724 D22 2.86404 0.00115 -0.01626 0.05281 0.03643 2.90047 D23 0.76969 -0.00006 -0.02709 0.03813 0.01108 0.78077 D24 -1.27948 0.00056 -0.02239 0.03961 0.01723 -1.26224 D25 -1.35347 -0.00020 -0.02039 0.03561 0.01516 -1.33831 D26 2.83537 -0.00141 -0.03122 0.02093 -0.01019 2.82518 D27 0.78620 -0.00079 -0.02652 0.02241 -0.00403 0.78216 D28 2.92334 -0.00072 -0.05031 0.06522 0.01525 2.93859 D29 -0.21096 -0.00145 -0.05893 0.05369 -0.00491 -0.21587 D30 0.78005 0.00051 -0.05018 0.09088 0.04096 0.82101 D31 -2.35425 -0.00022 -0.05881 0.07935 0.02081 -2.33344 D32 -1.23773 -0.00046 -0.06463 0.08251 0.01793 -1.21980 D33 1.91116 -0.00119 -0.07326 0.07098 -0.00223 1.90893 D34 3.12499 0.00041 0.00652 0.00655 0.01317 3.13816 D35 -0.01898 0.00032 0.01593 0.00660 0.02285 0.00386 D36 -0.00888 -0.00036 -0.00263 -0.00569 -0.00811 -0.01699 D37 3.13034 -0.00045 0.00679 -0.00563 0.00156 3.13190 D38 -0.25230 -0.00037 0.01734 -0.05899 -0.04162 -0.29392 D39 1.85636 0.00022 0.02665 -0.05110 -0.02449 1.83187 D40 -2.39147 0.00037 0.02463 -0.04505 -0.02048 -2.41195 D41 2.88704 -0.00046 0.02631 -0.05893 -0.03246 2.85458 D42 -1.28749 0.00014 0.03562 -0.05105 -0.01533 -1.30282 D43 0.74786 0.00028 0.03360 -0.04500 -0.01132 0.73654 Item Value Threshold Converged? Maximum Force 0.006567 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.058760 0.001800 NO RMS Displacement 0.018785 0.001200 NO Predicted change in Energy=-5.835052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204413 -0.719414 0.321600 2 1 0 -1.252270 -0.670199 1.440533 3 1 0 -2.111276 -1.276735 -0.028856 4 6 0 -1.218137 0.683846 -0.251082 5 1 0 -2.145333 1.214436 0.089042 6 1 0 -1.252538 0.637156 -1.370762 7 6 0 0.045820 -1.475990 -0.090038 8 1 0 0.175420 -2.353839 0.595413 9 1 0 -0.084640 -1.877143 -1.130464 10 6 0 1.274279 -0.640095 -0.058908 11 1 0 2.224298 -1.185568 -0.153805 12 6 0 1.247697 0.692516 0.060732 13 1 0 2.176600 1.281798 0.083705 14 6 0 -0.003566 1.476182 0.179468 15 1 0 -0.127754 1.810884 1.244155 16 1 0 0.074769 2.401582 -0.449848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121037 0.000000 3 H 1.120636 1.806899 0.000000 4 C 1.515682 2.167064 2.165862 0.000000 5 H 2.163144 2.485144 2.494192 1.121117 0.000000 6 H 2.169490 3.100413 2.490205 1.121181 1.805925 7 C 1.518202 2.162634 2.167143 2.507671 3.474423 8 H 2.156445 2.363719 2.603620 3.447620 4.286594 9 H 2.168575 3.070846 2.383544 2.935437 3.910437 10 C 2.508982 2.938142 3.445024 2.828760 3.892932 11 H 3.492760 3.859280 4.338332 3.918485 4.991260 12 C 2.841557 3.163966 3.894698 2.485485 3.433053 13 H 3.936076 4.172341 4.994461 3.463216 4.322462 14 C 2.506567 2.785049 3.473383 1.512729 2.159596 15 H 2.900468 2.731094 3.884367 2.166768 2.400138 16 H 3.460066 3.843229 4.299540 2.159104 2.574601 6 7 8 9 10 6 H 0.000000 7 C 2.791303 0.000000 8 H 3.853694 1.121275 0.000000 9 H 2.782702 1.122688 1.809287 0.000000 10 C 3.120438 1.486203 2.138351 2.127247 0.000000 11 H 4.109951 2.198676 2.474689 2.600641 1.099583 12 C 2.881564 2.483880 3.273521 3.130051 1.338235 13 H 3.780215 3.489385 4.181438 4.070175 2.127956 14 C 2.160349 2.964859 3.856696 3.601011 2.483614 15 H 3.079053 3.551583 4.225837 4.386595 3.109818 16 H 2.392285 3.894338 4.869982 4.335451 3.292940 11 12 13 14 15 11 H 0.000000 12 C 2.127669 0.000000 13 H 2.479230 1.100292 0.000000 14 C 3.487027 1.481178 2.190909 0.000000 15 H 4.057729 2.131456 2.633748 1.122946 0.000000 16 H 4.192345 2.134797 2.440551 1.121847 1.805432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722151 -1.173658 0.286234 2 1 0 0.653904 -1.240682 1.403183 3 1 0 1.290122 -2.071724 -0.069732 4 6 0 -0.670938 -1.184550 -0.310821 5 1 0 -1.202502 -2.119953 0.004403 6 1 0 -0.604776 -1.199771 -1.429945 7 6 0 1.479223 0.087047 -0.091130 8 1 0 2.344441 0.209319 0.611510 9 1 0 1.898922 -0.023827 -1.126499 10 6 0 0.636561 1.310700 -0.053809 11 1 0 1.178659 2.264845 -0.123235 12 6 0 -0.697759 1.275582 0.042263 13 1 0 -1.292154 2.201071 0.070659 14 6 0 -1.476861 0.018672 0.126324 15 1 0 -1.829219 -0.125150 1.182812 16 1 0 -2.391668 0.103119 -0.517521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7934668 4.5935448 2.5829544 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2354069809 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.002307 -0.001158 -0.016553 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.160377558562E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002335245 0.001350086 -0.001771339 2 1 -0.000262300 0.000904257 0.000236055 3 1 -0.000017311 -0.000110798 0.000010654 4 6 -0.003848314 -0.001322452 0.000983749 5 1 -0.000531095 0.000067214 -0.000180663 6 1 0.000026968 -0.001113049 -0.000165209 7 6 0.000973101 0.001539610 0.000270525 8 1 0.000848273 -0.001512283 0.000028745 9 1 0.000106225 -0.000538545 -0.000845333 10 6 -0.004199237 0.002425818 0.000865431 11 1 0.000452971 -0.000718103 0.000153471 12 6 0.001950242 -0.002905252 -0.000090599 13 1 0.000820659 0.000133755 0.000013413 14 6 0.000793270 0.000630055 -0.000219969 15 1 0.000410903 0.000004196 0.001019428 16 1 0.000140399 0.001165492 -0.000308358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004199237 RMS 0.001287810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003070351 RMS 0.000744571 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.95D-04 DEPred=-5.84D-04 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 4.0363D+00 5.3626D-01 Trust test= 5.05D-01 RLast= 1.79D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00238 0.00802 0.01667 0.01782 Eigenvalues --- 0.03091 0.03365 0.03710 0.03825 0.04077 Eigenvalues --- 0.04161 0.04300 0.05305 0.07201 0.07969 Eigenvalues --- 0.08233 0.08462 0.08530 0.09259 0.10100 Eigenvalues --- 0.11079 0.11205 0.11351 0.14088 0.15274 Eigenvalues --- 0.17890 0.29973 0.31762 0.31858 0.31864 Eigenvalues --- 0.31983 0.32153 0.33957 0.34639 0.35564 Eigenvalues --- 0.36271 0.37857 0.39285 0.41620 0.42810 Eigenvalues --- 0.52579 0.76642 RFO step: Lambda=-3.25734269D-04 EMin= 2.42412868D-04 Quartic linear search produced a step of -0.32697. Iteration 1 RMS(Cart)= 0.08030903 RMS(Int)= 0.00361266 Iteration 2 RMS(Cart)= 0.00443074 RMS(Int)= 0.00103212 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00103210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11845 0.00029 0.00177 -0.00102 0.00075 2.11920 R2 2.11770 0.00007 0.00057 -0.00081 -0.00024 2.11746 R3 2.86422 -0.00160 -0.00201 -0.00125 -0.00351 2.86071 R4 2.86899 -0.00006 -0.00262 -0.00414 -0.00783 2.86116 R5 2.11860 0.00042 -0.00030 -0.00063 -0.00093 2.11768 R6 2.11873 0.00021 0.00101 -0.00048 0.00053 2.11926 R7 2.85864 0.00307 0.00788 0.00252 0.01078 2.86942 R8 2.11890 0.00130 0.00379 -0.00193 0.00186 2.12076 R9 2.12157 0.00096 0.00399 -0.00079 0.00320 2.12477 R10 2.80852 -0.00227 -0.00572 -0.00149 -0.00768 2.80083 R11 2.07791 0.00073 0.00312 -0.00015 0.00297 2.08088 R12 2.52890 -0.00216 -0.00329 0.00106 -0.00174 2.52715 R13 2.07925 0.00076 0.00147 0.00056 0.00204 2.08129 R14 2.79902 0.00160 0.00417 0.00313 0.00830 2.80732 R15 2.12206 0.00092 0.00330 -0.00063 0.00267 2.12473 R16 2.11998 0.00114 0.00178 -0.00010 0.00167 2.12166 A1 1.87489 0.00024 0.00112 -0.00131 -0.00095 1.87394 A2 1.91357 -0.00075 -0.01159 0.01503 0.00469 1.91825 A3 1.90462 0.00014 0.00028 0.01167 0.01274 1.91736 A4 1.91235 -0.00046 0.00260 0.00545 0.00946 1.92181 A5 1.91110 -0.00038 0.00068 0.00478 0.00723 1.91833 A6 1.94592 0.00117 0.00659 -0.03437 -0.03209 1.91383 A7 1.90819 0.00047 0.00023 0.01025 0.01129 1.91947 A8 1.91671 -0.00057 -0.00747 0.00246 -0.00457 1.91214 A9 1.94993 -0.00106 -0.00080 -0.02031 -0.02309 1.92684 A10 1.87267 -0.00010 0.00351 -0.00171 0.00147 1.87414 A11 1.90687 0.00062 0.00510 0.00287 0.00902 1.91589 A12 1.90783 0.00067 -0.00047 0.00718 0.00681 1.91463 A13 1.89608 0.00114 0.00692 0.00508 0.01379 1.90987 A14 1.91096 0.00019 0.00210 0.00747 0.01038 1.92134 A15 1.97656 -0.00079 -0.00352 -0.02608 -0.03427 1.94229 A16 1.87571 -0.00049 -0.00669 0.00075 -0.00665 1.86906 A17 1.90921 -0.00050 0.00267 0.00613 0.01039 1.91960 A18 1.89276 0.00045 -0.00179 0.00787 0.00749 1.90025 A19 2.01898 -0.00134 -0.00459 0.00472 0.00161 2.02059 A20 2.14781 0.00187 0.00577 -0.00859 -0.00579 2.14202 A21 2.11632 -0.00054 -0.00117 0.00368 0.00403 2.12035 A22 2.11579 0.00000 -0.00042 0.00012 0.00047 2.11626 A23 2.15413 -0.00068 -0.00127 0.00077 -0.00202 2.15211 A24 2.01325 0.00068 0.00169 -0.00095 0.00150 2.01475 A25 1.95879 -0.00042 0.00094 0.00428 0.00395 1.96274 A26 1.91471 0.00035 -0.00157 -0.00152 -0.00275 1.91196 A27 1.90547 0.00034 0.00356 0.00172 0.00566 1.91114 A28 1.90406 -0.00039 -0.00619 -0.00362 -0.00955 1.89450 A29 1.90973 0.00025 0.00246 -0.00027 0.00272 1.91245 A30 1.86891 -0.00012 0.00070 -0.00083 -0.00030 1.86862 D1 -1.01336 0.00018 -0.00281 -0.09019 -0.09322 -1.10658 D2 -3.06366 0.00035 -0.00287 -0.09559 -0.09898 3.12055 D3 1.09958 0.00059 0.00324 -0.09284 -0.08942 1.01016 D4 1.04025 -0.00024 -0.00671 -0.07971 -0.08593 0.95432 D5 -1.01005 -0.00007 -0.00677 -0.08511 -0.09169 -1.10174 D6 -3.13000 0.00017 -0.00065 -0.08236 -0.08213 3.07106 D7 -3.12448 -0.00025 0.00045 -0.09256 -0.09151 3.06719 D8 1.10841 -0.00008 0.00039 -0.09796 -0.09727 1.01114 D9 -1.01154 0.00016 0.00651 -0.09521 -0.08771 -1.09926 D10 0.71572 0.00019 0.01706 0.16452 0.18174 0.89745 D11 2.75939 0.00036 0.01419 0.17250 0.18769 2.94708 D12 -1.40923 0.00054 0.01104 0.17036 0.18159 -1.22763 D13 -1.33195 0.00004 0.01515 0.15661 0.17114 -1.16081 D14 0.71172 0.00021 0.01228 0.16459 0.17710 0.88882 D15 2.82629 0.00038 0.00913 0.16245 0.17100 2.99729 D16 2.83205 0.00010 0.00692 0.16904 0.17535 3.00740 D17 -1.40746 0.00027 0.00406 0.17702 0.18131 -1.22615 D18 0.70711 0.00045 0.00091 0.17487 0.17521 0.88232 D19 0.78677 -0.00067 -0.01516 -0.02238 -0.03811 0.74866 D20 -1.33293 -0.00014 -0.00687 -0.01959 -0.02670 -1.35963 D21 2.90724 -0.00039 -0.00888 -0.01871 -0.02804 2.87920 D22 2.90047 -0.00034 -0.01191 -0.02073 -0.03294 2.86753 D23 0.78077 0.00018 -0.00362 -0.01793 -0.02153 0.75924 D24 -1.26224 -0.00007 -0.00563 -0.01706 -0.02288 -1.28512 D25 -1.33831 0.00028 -0.00496 -0.01703 -0.02193 -1.36024 D26 2.82518 0.00080 0.00333 -0.01423 -0.01052 2.81465 D27 0.78216 0.00055 0.00132 -0.01336 -0.01187 0.77030 D28 2.93859 0.00015 -0.00498 -0.13073 -0.13498 2.80361 D29 -0.21587 0.00026 0.00160 -0.14729 -0.14477 -0.36064 D30 0.82101 -0.00042 -0.01339 -0.12406 -0.13683 0.68418 D31 -2.33344 -0.00031 -0.00680 -0.14062 -0.14662 -2.48006 D32 -1.21980 0.00019 -0.00586 -0.13279 -0.13897 -1.35877 D33 1.90893 0.00030 0.00073 -0.14936 -0.14876 1.76017 D34 3.13816 0.00000 -0.00431 0.01819 0.01407 -3.13096 D35 0.00386 0.00013 -0.00747 0.02703 0.02007 0.02393 D36 -0.01699 0.00011 0.00265 0.00073 0.00370 -0.01329 D37 3.13190 0.00024 -0.00051 0.00957 0.00970 -3.14158 D38 -0.29392 0.00008 0.01361 0.05893 0.07250 -0.22143 D39 1.83187 -0.00002 0.00801 0.05731 0.06499 1.89687 D40 -2.41195 -0.00024 0.00670 0.05410 0.06074 -2.35122 D41 2.85458 0.00020 0.01061 0.06728 0.07818 2.93276 D42 -1.30282 0.00010 0.00501 0.06567 0.07068 -1.23214 D43 0.73654 -0.00012 0.00370 0.06246 0.06642 0.80296 Item Value Threshold Converged? Maximum Force 0.003070 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.325604 0.001800 NO RMS Displacement 0.081136 0.001200 NO Predicted change in Energy=-3.441218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177118 -0.712447 0.367985 2 1 0 -1.122531 -0.620857 1.484339 3 1 0 -2.110703 -1.282193 0.124363 4 6 0 -1.228397 0.663912 -0.260245 5 1 0 -2.163201 1.194688 0.056330 6 1 0 -1.260640 0.565901 -1.376951 7 6 0 0.033559 -1.462199 -0.146318 8 1 0 0.147565 -2.422521 0.423111 9 1 0 -0.111463 -1.734417 -1.227567 10 6 0 1.265261 -0.647860 -0.017902 11 1 0 2.213800 -1.206303 -0.048792 12 6 0 1.242355 0.683913 0.101509 13 1 0 2.173442 1.266181 0.185507 14 6 0 -0.012736 1.477368 0.147302 15 1 0 -0.152879 1.864916 1.193411 16 1 0 0.082641 2.371335 -0.525197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121434 0.000000 3 H 1.120511 1.806485 0.000000 4 C 1.513825 2.169196 2.171109 0.000000 5 H 2.169482 2.533458 2.478372 1.120625 0.000000 6 H 2.164706 3.100718 2.528242 1.121463 1.806733 7 C 1.514059 2.168742 2.168763 2.475048 3.453385 8 H 2.163834 2.446496 2.547425 3.447654 4.307943 9 H 2.173897 3.101082 2.455439 2.816956 3.799694 10 C 2.473519 2.821171 3.437987 2.828040 3.892923 11 H 3.451945 3.718110 4.328634 3.923154 4.993391 12 C 2.806186 3.034358 3.887042 2.497175 3.443944 13 H 3.895449 4.013890 4.985163 3.483379 4.339156 14 C 2.489935 2.724309 3.466579 1.518432 2.170872 15 H 2.893646 2.684013 3.857490 2.170775 2.404902 16 H 3.448837 3.800511 4.310563 2.168942 2.601245 6 7 8 9 10 6 H 0.000000 7 C 2.702333 0.000000 8 H 3.762171 1.122259 0.000000 9 H 2.575731 1.124382 1.807019 0.000000 10 C 3.114548 1.482136 2.143166 2.130556 0.000000 11 H 4.120249 2.197372 2.443605 2.659937 1.101153 12 C 2.909426 2.475561 3.309370 3.073693 1.337312 13 H 3.837263 3.483283 4.215111 4.027551 2.128314 14 C 2.170572 2.954557 3.912915 3.495079 2.485390 15 H 3.085666 3.591563 4.366434 4.337977 3.129288 16 H 2.406134 3.852523 4.887183 4.169916 3.281993 11 12 13 14 15 11 H 0.000000 12 C 2.130543 0.000000 13 H 2.483889 1.101369 0.000000 14 C 3.492565 1.485571 2.196688 0.000000 15 H 4.071440 2.129248 2.605019 1.124357 0.000000 16 H 4.191455 2.141282 2.469396 1.122732 1.807081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659556 -1.171070 0.348532 2 1 0 0.547946 -1.114133 1.462945 3 1 0 1.196246 -2.126441 0.114492 4 6 0 -0.704930 -1.166481 -0.307076 5 1 0 -1.278899 -2.079643 -0.002946 6 1 0 -0.586004 -1.201349 -1.421670 7 6 0 1.467269 0.009202 -0.148392 8 1 0 2.419819 0.084014 0.440265 9 1 0 1.755008 -0.145370 -1.224286 10 6 0 0.700460 1.272376 -0.033827 11 1 0 1.296913 2.197828 -0.051752 12 6 0 -0.633282 1.302676 0.058999 13 1 0 -1.179392 2.256235 0.133193 14 6 0 -1.477074 0.080310 0.086551 15 1 0 -1.890734 -0.045396 1.124463 16 1 0 -2.352899 0.212173 -0.603428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8188078 4.6154285 2.6154567 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4618483061 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.005778 0.001526 0.022272 Ang= 2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.158147926934E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003572094 -0.000793365 -0.002177084 2 1 0.000104687 0.000251886 -0.000317739 3 1 0.000040904 0.000054479 -0.000349291 4 6 -0.000734805 0.002557765 0.002145403 5 1 0.000318859 0.000234797 0.000150017 6 1 0.000069971 -0.000047408 0.000134994 7 6 0.001173966 -0.004075653 0.002179811 8 1 0.000406867 -0.000316574 0.000079149 9 1 -0.000254038 0.000151759 0.000144410 10 6 0.002186503 0.001168492 -0.001400128 11 1 -0.000083345 0.000309829 0.000187994 12 6 -0.000294784 0.000624229 -0.000104731 13 1 -0.000214274 -0.000022998 0.000098509 14 6 0.000741575 0.000069527 -0.000738210 15 1 0.000061095 -0.000060707 0.000033001 16 1 0.000048912 -0.000106059 -0.000066107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075653 RMS 0.001148880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003050305 RMS 0.000622483 Search for a local minimum. Step number 9 out of a maximum of 99 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 8 9 DE= 2.23D-04 DEPred=-3.44D-04 R=-6.48D-01 Trust test=-6.48D-01 RLast= 7.21D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00152 0.00328 0.00747 0.01623 0.01778 Eigenvalues --- 0.03040 0.03371 0.03483 0.03786 0.03956 Eigenvalues --- 0.04200 0.04437 0.04966 0.07115 0.07751 Eigenvalues --- 0.08216 0.08420 0.08476 0.09249 0.09763 Eigenvalues --- 0.10846 0.11163 0.11324 0.12421 0.13734 Eigenvalues --- 0.17909 0.27719 0.31730 0.31829 0.31863 Eigenvalues --- 0.31949 0.32084 0.32967 0.33889 0.34945 Eigenvalues --- 0.36216 0.36905 0.38733 0.41407 0.42516 Eigenvalues --- 0.52664 0.76119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.22123372D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.31102 0.68898 Iteration 1 RMS(Cart)= 0.06958717 RMS(Int)= 0.00245901 Iteration 2 RMS(Cart)= 0.00320005 RMS(Int)= 0.00021054 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00021052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11920 -0.00029 -0.00052 0.00300 0.00248 2.12169 R2 2.11746 0.00001 0.00016 0.00155 0.00171 2.11917 R3 2.86071 0.00159 0.00242 -0.00425 -0.00215 2.85856 R4 2.86116 0.00305 0.00539 0.00033 0.00557 2.86672 R5 2.11768 -0.00011 0.00064 -0.00056 0.00008 2.11776 R6 2.11926 -0.00013 -0.00037 0.00175 0.00138 2.12064 R7 2.86942 0.00014 -0.00742 0.00951 0.00206 2.87148 R8 2.12076 0.00035 -0.00128 0.00596 0.00468 2.12544 R9 2.12477 -0.00014 -0.00221 0.00582 0.00361 2.12838 R10 2.80083 0.00263 0.00529 -0.00660 -0.00123 2.79960 R11 2.08088 -0.00023 -0.00204 0.00553 0.00349 2.08437 R12 2.52715 0.00078 0.00120 -0.00540 -0.00394 2.52322 R13 2.08129 -0.00019 -0.00140 0.00253 0.00112 2.08241 R14 2.80732 -0.00008 -0.00572 0.00438 -0.00114 2.80618 R15 2.12473 0.00000 -0.00184 0.00491 0.00307 2.12780 R16 2.12166 -0.00004 -0.00115 0.00300 0.00184 2.12350 A1 1.87394 0.00028 0.00066 0.00034 0.00072 1.87466 A2 1.91825 -0.00091 -0.00323 -0.01860 -0.02195 1.89630 A3 1.91736 -0.00052 -0.00878 0.00212 -0.00647 1.91089 A4 1.92181 0.00027 -0.00652 -0.00437 -0.01074 1.91106 A5 1.91833 0.00013 -0.00498 -0.01032 -0.01507 1.90326 A6 1.91383 0.00072 0.02211 0.02995 0.05167 1.96550 A7 1.91947 0.00023 -0.00778 0.00826 0.00052 1.91999 A8 1.91214 -0.00027 0.00315 -0.01792 -0.01451 1.89762 A9 1.92684 0.00032 0.01591 0.00092 0.01626 1.94310 A10 1.87414 0.00014 -0.00101 0.00486 0.00376 1.87790 A11 1.91589 0.00002 -0.00621 0.00363 -0.00237 1.91352 A12 1.91463 -0.00044 -0.00469 0.00028 -0.00419 1.91045 A13 1.90987 0.00082 -0.00950 0.02297 0.01338 1.92325 A14 1.92134 -0.00032 -0.00715 -0.00381 -0.01047 1.91087 A15 1.94229 -0.00080 0.02361 -0.00673 0.01618 1.95846 A16 1.86906 -0.00009 0.00458 -0.01228 -0.00769 1.86137 A17 1.91960 0.00050 -0.00716 -0.00024 -0.00742 1.91218 A18 1.90025 -0.00010 -0.00516 -0.00027 -0.00530 1.89495 A19 2.02059 0.00024 -0.00111 -0.01253 -0.01362 2.00697 A20 2.14202 0.00002 0.00399 0.01763 0.02153 2.16355 A21 2.12035 -0.00025 -0.00277 -0.00495 -0.00771 2.11263 A22 2.11626 -0.00026 -0.00032 0.00027 -0.00010 2.11617 A23 2.15211 0.00073 0.00139 -0.00588 -0.00443 2.14767 A24 2.01475 -0.00047 -0.00103 0.00549 0.00442 2.01917 A25 1.96274 0.00043 -0.00272 0.00688 0.00376 1.96650 A26 1.91196 -0.00001 0.00189 -0.00254 -0.00043 1.91154 A27 1.91114 -0.00019 -0.00390 0.00407 0.00017 1.91130 A28 1.89450 -0.00030 0.00658 -0.01631 -0.00956 1.88494 A29 1.91245 -0.00005 -0.00188 0.00634 0.00457 1.91702 A30 1.86862 0.00011 0.00020 0.00113 0.00129 1.86990 D1 -1.10658 0.00002 0.06423 0.03760 0.10166 -1.00492 D2 3.12055 -0.00012 0.06820 0.03750 0.10540 -3.05724 D3 1.01016 0.00040 0.06161 0.04815 0.10978 1.11993 D4 0.95432 -0.00003 0.05921 0.02406 0.08335 1.03767 D5 -1.10174 -0.00017 0.06317 0.02396 0.08709 -1.01465 D6 3.07106 0.00035 0.05659 0.03461 0.09147 -3.12066 D7 3.06719 0.00077 0.06305 0.02771 0.09110 -3.12489 D8 1.01114 0.00064 0.06702 0.02761 0.09484 1.10598 D9 -1.09926 0.00115 0.06043 0.03826 0.09922 -1.00004 D10 0.89745 0.00008 -0.12521 -0.02029 -0.14549 0.75196 D11 2.94708 0.00028 -0.12932 -0.02378 -0.15312 2.79396 D12 -1.22763 -0.00058 -0.12511 -0.03111 -0.15630 -1.38393 D13 -1.16081 -0.00003 -0.11791 -0.01578 -0.13371 -1.29452 D14 0.88882 0.00017 -0.12202 -0.01927 -0.14134 0.74748 D15 2.99729 -0.00069 -0.11781 -0.02660 -0.14452 2.85277 D16 3.00740 -0.00091 -0.12081 -0.02295 -0.14379 2.86361 D17 -1.22615 -0.00072 -0.12492 -0.02644 -0.15142 -1.37758 D18 0.88232 -0.00158 -0.12071 -0.03377 -0.15460 0.72772 D19 0.74866 -0.00048 0.02626 -0.02150 0.00485 0.75351 D20 -1.35963 -0.00037 0.01839 -0.00361 0.01479 -1.34484 D21 2.87920 -0.00038 0.01932 -0.00586 0.01338 2.89258 D22 2.86753 0.00002 0.02270 -0.00821 0.01459 2.88212 D23 0.75924 0.00014 0.01484 0.00968 0.02453 0.78377 D24 -1.28512 0.00012 0.01576 0.00743 0.02312 -1.26200 D25 -1.36024 -0.00006 0.01511 0.00002 0.01529 -1.34495 D26 2.81465 0.00005 0.00725 0.01791 0.02523 2.83988 D27 0.77030 0.00003 0.00818 0.01566 0.02382 0.79412 D28 2.80361 0.00066 0.09300 0.00678 0.09938 2.90299 D29 -0.36064 0.00084 0.09975 0.01383 0.11319 -0.24745 D30 0.68418 -0.00019 0.09427 -0.01758 0.07664 0.76082 D31 -2.48006 0.00000 0.10102 -0.01053 0.09045 -2.38961 D32 -1.35877 -0.00031 0.09575 -0.00246 0.09305 -1.26572 D33 1.76017 -0.00013 0.10249 0.00459 0.10686 1.86702 D34 -3.13096 -0.00011 -0.00969 0.00450 -0.00548 -3.13643 D35 0.02393 0.00015 -0.01383 0.01653 0.00223 0.02616 D36 -0.01329 0.00009 -0.00255 0.01188 0.00909 -0.00420 D37 -3.14158 0.00035 -0.00668 0.02390 0.01680 -3.12479 D38 -0.22143 -0.00021 -0.04995 -0.01248 -0.06256 -0.28399 D39 1.89687 -0.00015 -0.04478 -0.02247 -0.06726 1.82961 D40 -2.35122 -0.00022 -0.04185 -0.02684 -0.06862 -2.41984 D41 2.93276 0.00004 -0.05386 -0.00107 -0.05522 2.87753 D42 -1.23214 0.00010 -0.04869 -0.01106 -0.05992 -1.29206 D43 0.80296 0.00003 -0.04576 -0.01543 -0.06129 0.74168 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.273247 0.001800 NO RMS Displacement 0.069342 0.001200 NO Predicted change in Energy=-5.478668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195452 -0.715440 0.319498 2 1 0 -1.238682 -0.652694 1.439656 3 1 0 -2.103058 -1.279715 -0.020233 4 6 0 -1.232383 0.687341 -0.245360 5 1 0 -2.156899 1.216584 0.102593 6 1 0 -1.278826 0.623853 -1.364795 7 6 0 0.047182 -1.479464 -0.096954 8 1 0 0.184600 -2.383688 0.557660 9 1 0 -0.080576 -1.859473 -1.149477 10 6 0 1.265772 -0.638641 -0.043512 11 1 0 2.217423 -1.192920 -0.104676 12 6 0 1.249615 0.692471 0.060011 13 1 0 2.184633 1.274785 0.091263 14 6 0 -0.003949 1.481425 0.166125 15 1 0 -0.113958 1.817736 1.235063 16 1 0 0.073512 2.407257 -0.465976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122747 0.000000 3 H 1.121416 1.808751 0.000000 4 C 1.512687 2.152908 2.162884 0.000000 5 H 2.168904 2.474886 2.499898 1.120668 0.000000 6 H 2.153485 3.081580 2.471999 1.122196 1.809854 7 C 1.517005 2.167525 2.160861 2.520785 3.488046 8 H 2.178145 2.408317 2.605014 3.476191 4.318757 9 H 2.170172 3.082392 2.387833 2.937746 3.916749 10 C 2.489035 2.910717 3.429364 2.835445 3.895880 11 H 3.472121 3.823803 4.322178 3.931455 4.998336 12 C 2.833355 3.147144 3.890550 2.500719 3.446860 13 H 3.929130 4.153605 4.992214 3.483448 4.341937 14 C 2.503880 2.775052 3.473454 1.519519 2.170108 15 H 2.902563 2.722111 3.889279 2.172629 2.411945 16 H 3.460993 3.836221 4.304638 2.170747 2.591468 6 7 8 9 10 6 H 0.000000 7 C 2.790996 0.000000 8 H 3.857817 1.124733 0.000000 9 H 2.765695 1.126292 1.805391 0.000000 10 C 3.132835 1.481486 2.139049 2.127497 0.000000 11 H 4.136704 2.189089 2.447241 2.610881 1.102999 12 C 2.903066 2.487526 3.293125 3.121648 1.335229 13 H 3.813052 3.491420 4.195484 4.061302 2.126892 14 C 2.168976 2.972993 3.889467 3.591417 2.480084 15 H 3.088937 3.559742 4.266144 4.382809 3.093896 16 H 2.411892 3.904289 4.900340 4.323875 3.298098 11 12 13 14 15 11 H 0.000000 12 C 2.125670 0.000000 13 H 2.475689 1.101964 0.000000 14 C 3.487112 1.484969 2.199591 0.000000 15 H 4.036619 2.122805 2.624233 1.125982 0.000000 16 H 4.205731 2.144848 2.459643 1.123707 1.810031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664909 -1.194043 0.290201 2 1 0 0.581421 -1.246668 1.408603 3 1 0 1.197019 -2.120513 -0.050511 4 6 0 -0.728407 -1.166847 -0.298147 5 1 0 -1.301105 -2.072362 0.030421 6 1 0 -0.647882 -1.203851 -1.416838 7 6 0 1.486419 0.020324 -0.099335 8 1 0 2.384287 0.113182 0.571661 9 1 0 1.878666 -0.111733 -1.146826 10 6 0 0.695704 1.272008 -0.045869 11 1 0 1.289661 2.200518 -0.086982 12 6 0 -0.636510 1.309817 0.035450 13 1 0 -1.180272 2.267733 0.067760 14 6 0 -1.478104 0.088893 0.114174 15 1 0 -1.836767 -0.018583 1.176080 16 1 0 -2.389092 0.211370 -0.532215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7999306 4.5830502 2.5780614 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1848216855 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003341 -0.001301 0.000818 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.160225121882E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002387039 -0.002477123 0.003277924 2 1 0.000338322 -0.000819264 -0.000169810 3 1 -0.000284673 0.000128597 0.000293885 4 6 0.004228753 -0.000008590 -0.002146587 5 1 0.000346889 -0.000320890 0.000142024 6 1 -0.000005222 0.001046622 0.000011256 7 6 -0.000914117 0.001543779 -0.001680419 8 1 -0.001191021 0.001683471 0.000033250 9 1 0.000174790 0.000491769 0.000646178 10 6 0.003666367 -0.002727422 0.000007487 11 1 -0.000326973 0.000623354 -0.000259822 12 6 -0.002119541 0.001809553 -0.000199835 13 1 -0.000743584 -0.000111886 -0.000011004 14 6 -0.000264521 -0.000004306 0.000563147 15 1 -0.000404152 0.000124122 -0.000829158 16 1 -0.000114280 -0.000981787 0.000321485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004228753 RMS 0.001373432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002551501 RMS 0.000782974 Search for a local minimum. Step number 10 out of a maximum of 99 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 6 7 8 9 10 DE= -2.08D-04 DEPred=-5.48D-04 R= 3.79D-01 Trust test= 3.79D-01 RLast= 6.07D-01 DXMaxT set to 1.20D+00 ITU= 0 -1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00158 0.00342 0.00815 0.01656 0.01762 Eigenvalues --- 0.03082 0.03447 0.03733 0.03839 0.04135 Eigenvalues --- 0.04279 0.04683 0.05364 0.07129 0.07949 Eigenvalues --- 0.08233 0.08465 0.08516 0.09225 0.10346 Eigenvalues --- 0.11131 0.11220 0.11352 0.13879 0.17789 Eigenvalues --- 0.19859 0.30232 0.31755 0.31861 0.31904 Eigenvalues --- 0.32028 0.32190 0.33969 0.34440 0.35395 Eigenvalues --- 0.36280 0.37357 0.39702 0.41625 0.42775 Eigenvalues --- 0.52947 0.77124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.24610089D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38313 0.20127 0.41560 Iteration 1 RMS(Cart)= 0.01198323 RMS(Int)= 0.00017847 Iteration 2 RMS(Cart)= 0.00010681 RMS(Int)= 0.00015649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12169 -0.00023 -0.00184 0.00002 -0.00182 2.11987 R2 2.11917 0.00008 -0.00096 -0.00018 -0.00114 2.11803 R3 2.85856 0.00120 0.00279 0.00057 0.00341 2.86197 R4 2.86672 -0.00096 -0.00018 0.00031 0.00029 2.86701 R5 2.11776 -0.00039 0.00034 -0.00005 0.00029 2.11804 R6 2.12064 -0.00007 -0.00108 0.00015 -0.00093 2.11971 R7 2.87148 -0.00208 -0.00575 0.00105 -0.00475 2.86673 R8 2.12544 -0.00148 -0.00366 0.00013 -0.00353 2.12191 R9 2.12838 -0.00079 -0.00356 0.00038 -0.00317 2.12521 R10 2.79960 0.00108 0.00395 -0.00051 0.00350 2.80310 R11 2.08437 -0.00058 -0.00339 0.00016 -0.00323 2.08114 R12 2.52322 0.00111 0.00315 -0.00058 0.00249 2.52571 R13 2.08241 -0.00069 -0.00154 0.00014 -0.00140 2.08101 R14 2.80618 -0.00161 -0.00275 -0.00002 -0.00292 2.80326 R15 2.12780 -0.00071 -0.00300 0.00027 -0.00273 2.12507 R16 2.12350 -0.00100 -0.00183 0.00017 -0.00166 2.12184 A1 1.87466 -0.00052 -0.00005 0.00034 0.00043 1.87509 A2 1.89630 0.00135 0.01159 -0.00118 0.01024 1.90654 A3 1.91089 0.00025 -0.00130 -0.00041 -0.00190 1.90899 A4 1.91106 0.00062 0.00270 0.00075 0.00326 1.91433 A5 1.90326 0.00094 0.00629 0.00181 0.00787 1.91113 A6 1.96550 -0.00255 -0.01854 -0.00125 -0.01914 1.94636 A7 1.91999 -0.00093 -0.00501 -0.00063 -0.00578 1.91422 A8 1.89762 0.00061 0.01085 -0.00067 0.01008 1.90771 A9 1.94310 0.00139 -0.00043 0.00146 0.00142 1.94452 A10 1.87790 0.00015 -0.00293 0.00028 -0.00260 1.87530 A11 1.91352 -0.00056 -0.00229 0.00019 -0.00226 1.91127 A12 1.91045 -0.00069 -0.00025 -0.00067 -0.00094 1.90950 A13 1.92325 -0.00200 -0.01398 -0.00035 -0.01457 1.90868 A14 1.91087 -0.00006 0.00215 0.00005 0.00206 1.91292 A15 1.95846 0.00206 0.00426 0.00140 0.00637 1.96484 A16 1.86137 0.00069 0.00750 -0.00026 0.00736 1.86873 A17 1.91218 0.00010 0.00026 0.00027 0.00030 1.91248 A18 1.89495 -0.00085 0.00016 -0.00122 -0.00126 1.89369 A19 2.00697 0.00141 0.00773 0.00012 0.00764 2.01461 A20 2.16355 -0.00207 -0.01087 -0.00032 -0.01075 2.15281 A21 2.11263 0.00066 0.00308 0.00019 0.00306 2.11569 A22 2.11617 0.00001 -0.00014 -0.00007 -0.00031 2.11585 A23 2.14767 0.00060 0.00357 0.00035 0.00416 2.15183 A24 2.01917 -0.00061 -0.00335 -0.00030 -0.00376 2.01541 A25 1.96650 -0.00004 -0.00396 0.00004 -0.00369 1.96281 A26 1.91154 -0.00030 0.00141 0.00019 0.00155 1.91309 A27 1.91130 -0.00005 -0.00246 0.00003 -0.00248 1.90882 A28 1.88494 0.00066 0.00987 -0.00008 0.00973 1.89468 A29 1.91702 -0.00026 -0.00395 0.00000 -0.00401 1.91301 A30 1.86990 0.00000 -0.00067 -0.00019 -0.00084 1.86906 D1 -1.00492 -0.00033 -0.02397 -0.00060 -0.02451 -1.02943 D2 -3.05724 -0.00033 -0.02388 -0.00017 -0.02395 -3.08119 D3 1.11993 -0.00075 -0.03055 0.00019 -0.03035 1.08958 D4 1.03767 0.00016 -0.01570 -0.00044 -0.01622 1.02145 D5 -1.01465 0.00016 -0.01562 -0.00001 -0.01566 -1.03031 D6 -3.12066 -0.00026 -0.02229 0.00035 -0.02206 3.14046 D7 -3.12489 0.00008 -0.01817 0.00156 -0.01672 3.14157 D8 1.10598 0.00008 -0.01808 0.00198 -0.01616 1.08981 D9 -1.00004 -0.00034 -0.02475 0.00235 -0.02256 -1.02260 D10 0.75196 0.00006 0.01422 0.00371 0.01792 0.76988 D11 2.79396 -0.00031 0.01645 0.00323 0.01955 2.81351 D12 -1.38393 -0.00007 0.02095 0.00264 0.02357 -1.36036 D13 -1.29452 0.00000 0.01135 0.00250 0.01394 -1.28058 D14 0.74748 -0.00036 0.01359 0.00201 0.01557 0.76305 D15 2.85277 -0.00013 0.01808 0.00142 0.01959 2.87236 D16 2.86361 0.00025 0.01582 0.00110 0.01701 2.88063 D17 -1.37758 -0.00011 0.01806 0.00061 0.01864 -1.35893 D18 0.72772 0.00012 0.02255 0.00002 0.02267 0.75038 D19 0.75351 0.00104 0.01285 -0.00225 0.01067 0.76419 D20 -1.34484 0.00044 0.00197 -0.00231 -0.00031 -1.34515 D21 2.89258 0.00064 0.00340 -0.00220 0.00125 2.89384 D22 2.88212 0.00041 0.00469 -0.00195 0.00279 2.88491 D23 0.78377 -0.00019 -0.00618 -0.00201 -0.00819 0.77558 D24 -1.26200 0.00001 -0.00476 -0.00190 -0.00663 -1.26862 D25 -1.34495 -0.00015 -0.00032 -0.00190 -0.00223 -1.34718 D26 2.83988 -0.00075 -0.01119 -0.00195 -0.01321 2.82667 D27 0.79412 -0.00055 -0.00976 -0.00184 -0.01165 0.78247 D28 2.90299 -0.00059 -0.00521 -0.00222 -0.00751 2.89548 D29 -0.24745 -0.00086 -0.00966 -0.00221 -0.01195 -0.25939 D30 0.76082 0.00048 0.00959 -0.00293 0.00657 0.76739 D31 -2.38961 0.00021 0.00514 -0.00292 0.00213 -2.38749 D32 -1.26572 0.00008 0.00036 -0.00209 -0.00168 -1.26740 D33 1.86702 -0.00019 -0.00409 -0.00208 -0.00612 1.86090 D34 -3.13643 0.00013 -0.00247 -0.00015 -0.00267 -3.13910 D35 0.02616 -0.00016 -0.00972 0.00118 -0.00860 0.01756 D36 -0.00420 -0.00016 -0.00715 -0.00015 -0.00734 -0.01154 D37 -3.12479 -0.00044 -0.01439 0.00119 -0.01328 -3.13806 D38 -0.28399 0.00014 0.00846 0.00136 0.00978 -0.27420 D39 1.82961 0.00019 0.01448 0.00156 0.01607 1.84567 D40 -2.41984 0.00043 0.01709 0.00128 0.01837 -2.40147 D41 2.87753 -0.00013 0.00157 0.00262 0.00413 2.88167 D42 -1.29206 -0.00008 0.00759 0.00283 0.01041 -1.28165 D43 0.74168 0.00015 0.01020 0.00255 0.01271 0.75439 Item Value Threshold Converged? Maximum Force 0.002552 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.048735 0.001800 NO RMS Displacement 0.012009 0.001200 NO Predicted change in Energy=-1.698682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196970 -0.717679 0.329992 2 1 0 -1.221307 -0.654232 1.449717 3 1 0 -2.110665 -1.279925 0.005556 4 6 0 -1.226130 0.681132 -0.249802 5 1 0 -2.153442 1.211188 0.089860 6 1 0 -1.265753 0.617873 -1.369020 7 6 0 0.044162 -1.474394 -0.104455 8 1 0 0.173526 -2.381286 0.544880 9 1 0 -0.086986 -1.840026 -1.159854 10 6 0 1.269675 -0.640878 -0.043958 11 1 0 2.220504 -1.192435 -0.111408 12 6 0 1.247709 0.690742 0.068602 13 1 0 2.179802 1.275838 0.108138 14 6 0 -0.005086 1.479005 0.167046 15 1 0 -0.126319 1.827136 1.229446 16 1 0 0.076234 2.397358 -0.473855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121785 0.000000 3 H 1.120812 1.807776 0.000000 4 C 1.514492 2.161385 2.166415 0.000000 5 H 2.166341 2.489554 2.492906 1.120820 0.000000 6 H 2.162192 3.092815 2.490978 1.121704 1.807857 7 C 1.517159 2.165533 2.166380 2.506205 3.475568 8 H 2.166107 2.397291 2.592565 3.459618 4.304380 9 H 2.170569 3.082638 2.401494 2.912402 3.891264 10 C 2.496012 2.904520 3.440572 2.831806 3.894327 11 H 3.478412 3.817438 4.333632 3.925391 4.994929 12 C 2.833448 3.132487 3.894378 2.494264 3.440806 13 H 3.927584 4.134313 4.995053 3.475941 4.333764 14 C 2.504508 2.770404 3.474369 1.517008 2.166361 15 H 2.903686 2.721159 3.884503 2.170503 2.405675 16 H 3.459867 3.833529 4.305203 2.166053 2.587707 6 7 8 9 10 6 H 0.000000 7 C 2.773550 0.000000 8 H 3.837902 1.122864 0.000000 9 H 2.733955 1.124612 1.807470 0.000000 10 C 3.125482 1.483338 2.139461 2.126902 0.000000 11 H 4.124656 2.194541 2.456461 2.615936 1.101290 12 C 2.896473 2.483201 3.289082 3.113728 1.336549 13 H 3.806147 3.488542 4.194096 4.056444 2.127266 14 C 2.165717 2.966261 3.882847 3.575380 2.482628 15 H 3.084258 3.564892 4.274266 4.377029 3.108287 16 H 2.401836 3.889467 4.886995 4.295656 3.292414 11 12 13 14 15 11 H 0.000000 12 C 2.127226 0.000000 13 H 2.478352 1.101225 0.000000 14 C 3.488177 1.483423 2.195104 0.000000 15 H 4.052564 2.127652 2.622871 1.124538 0.000000 16 H 4.197127 2.139895 2.453879 1.122827 1.807599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693883 -1.179910 0.300010 2 1 0 0.610265 -1.216078 1.418090 3 1 0 1.245836 -2.099520 -0.025390 4 6 0 -0.694770 -1.177807 -0.304410 5 1 0 -1.246745 -2.099539 0.014918 6 1 0 -0.612458 -1.205587 -1.422745 7 6 0 1.479565 0.052691 -0.106401 8 1 0 2.376959 0.158598 0.560151 9 1 0 1.861443 -0.072639 -1.156742 10 6 0 0.666493 1.291863 -0.045913 11 1 0 1.235566 2.233581 -0.092435 12 6 0 -0.667086 1.291972 0.043124 13 1 0 -1.236533 2.233671 0.083507 14 6 0 -1.478577 0.052151 0.112919 15 1 0 -1.847460 -0.075233 1.167568 16 1 0 -2.383924 0.156984 -0.542899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7978917 4.5939719 2.5857363 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2463532803 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.000411 0.000196 -0.011940 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161924850271E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000132146 0.000045544 0.000166199 2 1 -0.000001465 0.000021368 -0.000004629 3 1 0.000016140 -0.000007240 -0.000014590 4 6 0.000073649 -0.000141210 -0.000063133 5 1 0.000006004 -0.000000576 -0.000002329 6 1 0.000014962 -0.000053530 0.000015441 7 6 -0.000145326 0.000146727 -0.000247543 8 1 -0.000031351 -0.000008611 0.000015018 9 1 -0.000025407 0.000019963 0.000001794 10 6 0.000004761 -0.000086866 0.000156535 11 1 0.000001019 0.000009393 -0.000013338 12 6 -0.000023855 0.000090079 0.000013255 13 1 0.000001471 0.000007885 -0.000010676 14 6 -0.000019233 -0.000034966 -0.000020634 15 1 0.000015142 -0.000018115 0.000009054 16 1 -0.000018658 0.000010154 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247543 RMS 0.000069466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171719 RMS 0.000037207 Search for a local minimum. Step number 11 out of a maximum of 99 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 6 7 8 9 10 11 DE= -1.70D-04 DEPred=-1.70D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.0182D+00 3.1417D-01 Trust test= 1.00D+00 RLast= 1.05D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00160 0.00347 0.00809 0.01652 0.01759 Eigenvalues --- 0.03082 0.03456 0.03743 0.03834 0.04145 Eigenvalues --- 0.04300 0.04649 0.05407 0.07140 0.08023 Eigenvalues --- 0.08230 0.08464 0.08515 0.09206 0.10357 Eigenvalues --- 0.11134 0.11223 0.11349 0.13781 0.17774 Eigenvalues --- 0.20030 0.30655 0.31759 0.31864 0.31905 Eigenvalues --- 0.32022 0.32207 0.33939 0.34688 0.35690 Eigenvalues --- 0.36299 0.37672 0.40259 0.41678 0.42708 Eigenvalues --- 0.52961 0.77353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.49626651D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88796 0.02252 0.06723 0.02230 Iteration 1 RMS(Cart)= 0.00357675 RMS(Int)= 0.00004032 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00003970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11987 0.00000 -0.00004 -0.00010 -0.00014 2.11973 R2 2.11803 -0.00001 -0.00002 -0.00003 -0.00005 2.11798 R3 2.86197 -0.00015 -0.00011 0.00000 -0.00010 2.86187 R4 2.86701 -0.00017 -0.00036 0.00011 -0.00020 2.86681 R5 2.11804 -0.00001 -0.00002 -0.00004 -0.00006 2.11798 R6 2.11971 -0.00001 -0.00003 0.00000 -0.00003 2.11968 R7 2.86673 -0.00004 0.00011 -0.00011 -0.00002 2.86671 R8 2.12191 0.00001 -0.00006 -0.00001 -0.00007 2.12184 R9 2.12521 -0.00001 -0.00004 -0.00005 -0.00008 2.12512 R10 2.80310 0.00001 -0.00011 0.00033 0.00023 2.80333 R11 2.08114 0.00000 -0.00002 -0.00007 -0.00009 2.08105 R12 2.52571 0.00004 0.00011 0.00006 0.00015 2.52586 R13 2.08101 0.00001 0.00001 -0.00001 0.00000 2.08102 R14 2.80326 -0.00007 0.00024 -0.00023 -0.00003 2.80324 R15 2.12507 0.00000 -0.00003 0.00005 0.00002 2.12509 R16 2.12184 0.00001 -0.00002 0.00000 -0.00001 2.12182 A1 1.87509 0.00000 -0.00009 0.00038 0.00032 1.87541 A2 1.90654 0.00003 0.00071 -0.00019 0.00047 1.90701 A3 1.90899 0.00005 0.00051 0.00020 0.00067 1.90966 A4 1.91433 0.00000 0.00039 0.00004 0.00038 1.91470 A5 1.91113 -0.00002 0.00031 -0.00014 0.00010 1.91123 A6 1.94636 -0.00005 -0.00177 -0.00026 -0.00186 1.94450 A7 1.91422 -0.00002 0.00035 0.00015 0.00046 1.91468 A8 1.90771 -0.00003 0.00027 -0.00054 -0.00029 1.90742 A9 1.94452 0.00005 -0.00110 0.00041 -0.00061 1.94391 A10 1.87530 0.00002 -0.00008 0.00024 0.00018 1.87548 A11 1.91127 -0.00003 0.00026 -0.00021 0.00001 1.91128 A12 1.90950 0.00002 0.00033 -0.00005 0.00027 1.90977 A13 1.90868 -0.00005 0.00013 0.00004 0.00011 1.90879 A14 1.91292 -0.00001 0.00048 -0.00035 0.00009 1.91301 A15 1.96484 0.00003 -0.00140 -0.00008 -0.00129 1.96355 A16 1.86873 0.00001 0.00001 0.00025 0.00029 1.86902 A17 1.91248 -0.00001 0.00040 0.00023 0.00058 1.91305 A18 1.89369 0.00003 0.00045 -0.00008 0.00031 1.89400 A19 2.01461 0.00002 0.00033 0.00013 0.00041 2.01502 A20 2.15281 -0.00002 -0.00059 -0.00002 -0.00051 2.15230 A21 2.11569 0.00000 0.00026 -0.00012 0.00009 2.11578 A22 2.11585 0.00003 0.00003 0.00004 0.00005 2.11590 A23 2.15183 -0.00005 -0.00002 0.00000 0.00003 2.15186 A24 2.01541 0.00002 -0.00001 -0.00004 -0.00008 2.01533 A25 1.96281 0.00000 -0.00001 0.00007 0.00012 1.96293 A26 1.91309 -0.00001 -0.00007 0.00003 -0.00006 1.91303 A27 1.90882 0.00001 0.00014 -0.00009 0.00003 1.90885 A28 1.89468 0.00000 -0.00002 -0.00028 -0.00032 1.89436 A29 1.91301 0.00000 -0.00002 0.00022 0.00017 1.91318 A30 1.86906 0.00000 -0.00001 0.00005 0.00005 1.86910 D1 -1.02943 0.00000 -0.00428 0.00006 -0.00421 -1.03364 D2 -3.08119 0.00001 -0.00455 0.00000 -0.00452 -3.08571 D3 1.08958 -0.00002 -0.00443 0.00016 -0.00428 1.08531 D4 1.02145 0.00001 -0.00373 0.00042 -0.00332 1.01813 D5 -1.03031 0.00003 -0.00400 0.00037 -0.00364 -1.03394 D6 3.14046 -0.00001 -0.00389 0.00053 -0.00339 3.13707 D7 3.14157 -0.00004 -0.00424 0.00010 -0.00416 3.13741 D8 1.08981 -0.00003 -0.00451 0.00005 -0.00448 1.08534 D9 -1.02260 -0.00007 -0.00440 0.00021 -0.00423 -1.02683 D10 0.76988 0.00001 0.00697 0.00104 0.00800 0.77788 D11 2.81351 -0.00001 0.00733 0.00117 0.00846 2.82197 D12 -1.36036 0.00005 0.00730 0.00077 0.00806 -1.35230 D13 -1.28058 -0.00001 0.00659 0.00055 0.00717 -1.27342 D14 0.76305 -0.00002 0.00696 0.00067 0.00762 0.77067 D15 2.87236 0.00003 0.00693 0.00028 0.00722 2.87959 D16 2.88063 0.00005 0.00706 0.00077 0.00784 2.88847 D17 -1.35893 0.00003 0.00742 0.00089 0.00830 -1.35063 D18 0.75038 0.00008 0.00739 0.00049 0.00790 0.75829 D19 0.76419 0.00002 -0.00078 -0.00044 -0.00119 0.76299 D20 -1.34515 0.00003 -0.00069 -0.00015 -0.00083 -1.34598 D21 2.89384 0.00002 -0.00071 -0.00018 -0.00087 2.89296 D22 2.88491 0.00000 -0.00088 -0.00013 -0.00100 2.88391 D23 0.77558 0.00001 -0.00080 0.00016 -0.00064 0.77494 D24 -1.26862 0.00001 -0.00082 0.00013 -0.00068 -1.26930 D25 -1.34718 0.00002 -0.00063 0.00001 -0.00062 -1.34780 D26 2.82667 0.00003 -0.00054 0.00030 -0.00026 2.82641 D27 0.78247 0.00002 -0.00056 0.00027 -0.00030 0.78217 D28 2.89548 -0.00003 -0.00505 -0.00074 -0.00580 2.88968 D29 -0.25939 -0.00007 -0.00557 -0.00125 -0.00684 -0.26623 D30 0.76739 0.00003 -0.00455 -0.00090 -0.00547 0.76192 D31 -2.38749 -0.00001 -0.00507 -0.00141 -0.00651 -2.39400 D32 -1.26740 0.00000 -0.00504 -0.00128 -0.00631 -1.27372 D33 1.86090 -0.00004 -0.00556 -0.00179 -0.00735 1.85355 D34 -3.13910 0.00004 0.00048 0.00053 0.00100 -3.13810 D35 0.01756 0.00001 0.00032 0.00092 0.00122 0.01878 D36 -0.01154 0.00000 -0.00007 -0.00001 -0.00009 -0.01163 D37 -3.13806 -0.00003 -0.00023 0.00038 0.00013 -3.13793 D38 -0.27420 0.00004 0.00289 0.00007 0.00296 -0.27124 D39 1.84567 0.00003 0.00277 -0.00004 0.00275 1.84842 D40 -2.40147 0.00003 0.00273 -0.00001 0.00272 -2.39875 D41 2.88167 0.00001 0.00274 0.00044 0.00317 2.88484 D42 -1.28165 0.00000 0.00262 0.00033 0.00296 -1.27869 D43 0.75439 0.00000 0.00258 0.00036 0.00293 0.75732 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.014128 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-1.963835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196002 -0.717519 0.332314 2 1 0 -1.215856 -0.652358 1.451957 3 1 0 -2.110867 -1.280214 0.012065 4 6 0 -1.226194 0.680114 -0.250125 5 1 0 -2.153698 1.210558 0.088299 6 1 0 -1.265497 0.614371 -1.369194 7 6 0 0.043519 -1.473896 -0.106917 8 1 0 0.171883 -2.384453 0.537404 9 1 0 -0.088602 -1.833283 -1.164290 10 6 0 1.269521 -0.641213 -0.042027 11 1 0 2.220355 -1.192969 -0.106984 12 6 0 1.247451 0.690499 0.070374 13 1 0 2.179496 1.275502 0.112358 14 6 0 -0.005444 1.478960 0.165688 15 1 0 -0.127429 1.829483 1.227224 16 1 0 0.076319 2.395835 -0.477259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121713 0.000000 3 H 1.120787 1.807910 0.000000 4 C 1.514439 2.161636 2.166628 0.000000 5 H 2.166612 2.491900 2.492307 1.120787 0.000000 6 H 2.161918 3.092889 2.492384 1.121688 1.807934 7 C 1.517051 2.165881 2.166345 2.504484 3.474503 8 H 2.166066 2.400496 2.589648 3.459248 4.305128 9 H 2.170505 3.083834 2.404008 2.906369 3.885688 10 C 2.494946 2.899864 3.440679 2.831572 3.894158 11 H 3.477145 3.811838 4.333737 3.925256 4.994739 12 C 2.832241 3.127285 3.894279 2.494343 3.440726 13 H 3.926131 4.127903 4.994894 3.476292 4.333747 14 C 2.503940 2.768050 3.474112 1.516999 2.166339 15 H 2.903434 2.719322 3.883408 2.170459 2.405407 16 H 3.459362 3.831850 4.305411 2.166063 2.587994 6 7 8 9 10 6 H 0.000000 7 C 2.769066 0.000000 8 H 3.833292 1.122828 0.000000 9 H 2.723615 1.124568 1.807596 0.000000 10 C 3.124769 1.483459 2.139962 2.127205 0.000000 11 H 4.124418 2.194888 2.455831 2.619004 1.101245 12 C 2.897078 2.483040 3.290941 3.111094 1.336629 13 H 3.807896 3.488505 4.196003 4.054460 2.127366 14 C 2.165898 2.965817 3.885303 3.570254 2.482703 15 H 3.084329 3.566717 4.280502 4.374552 3.109149 16 H 2.402007 3.887551 4.887722 4.287733 3.291932 11 12 13 14 15 11 H 0.000000 12 C 2.127311 0.000000 13 H 2.478534 1.101227 0.000000 14 C 3.488229 1.483408 2.195040 0.000000 15 H 4.053076 2.127412 2.621398 1.124547 0.000000 16 H 4.196845 2.140006 2.454821 1.122821 1.807632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694174 -1.178389 0.302830 2 1 0 0.608855 -1.209476 1.420861 3 1 0 1.246973 -2.099119 -0.017846 4 6 0 -0.693228 -1.178344 -0.304329 5 1 0 -1.245127 -2.100354 0.014215 6 1 0 -0.608333 -1.206418 -1.422447 7 6 0 1.478978 0.052838 -0.109004 8 1 0 2.380006 0.158559 0.552595 9 1 0 1.854773 -0.073717 -1.161342 10 6 0 0.666036 1.292055 -0.044841 11 1 0 1.234788 2.234011 -0.089340 12 6 0 -0.667641 1.291434 0.043937 13 1 0 -1.237521 2.232789 0.086211 14 6 0 -1.478651 0.051177 0.111214 15 1 0 -1.849936 -0.076520 1.164992 16 1 0 -2.382481 0.155631 -0.546743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7990473 4.5949875 2.5871532 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2575003934 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000058 -0.000270 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161947344945E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000014357 0.000009193 0.000035131 2 1 0.000002969 0.000001789 0.000001743 3 1 0.000000512 0.000001400 -0.000003827 4 6 -0.000005680 -0.000039201 -0.000009882 5 1 -0.000003285 -0.000004417 -0.000000047 6 1 0.000004619 -0.000016045 0.000001935 7 6 -0.000009434 0.000078002 -0.000060624 8 1 -0.000000163 -0.000004211 0.000005870 9 1 -0.000011736 0.000004009 -0.000003299 10 6 0.000002206 -0.000047614 0.000038057 11 1 0.000003536 -0.000001575 -0.000000232 12 6 0.000012632 -0.000000038 0.000005407 13 1 0.000003083 0.000000705 -0.000002165 14 6 -0.000012001 0.000012972 -0.000014751 15 1 0.000001756 -0.000001926 0.000008701 16 1 -0.000003371 0.000006956 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078002 RMS 0.000019481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042413 RMS 0.000010632 Search for a local minimum. Step number 12 out of a maximum of 99 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 6 7 8 9 10 11 12 DE= -2.25D-06 DEPred=-1.96D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.0182D+00 9.5642D-02 Trust test= 1.15D+00 RLast= 3.19D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00138 0.00334 0.00806 0.01643 0.01761 Eigenvalues --- 0.03082 0.03434 0.03737 0.03835 0.04154 Eigenvalues --- 0.04309 0.04537 0.05424 0.07144 0.08011 Eigenvalues --- 0.08228 0.08465 0.08519 0.09185 0.10342 Eigenvalues --- 0.11134 0.11222 0.11348 0.13748 0.17759 Eigenvalues --- 0.19975 0.30639 0.31774 0.31864 0.31906 Eigenvalues --- 0.32021 0.32196 0.34046 0.34690 0.35768 Eigenvalues --- 0.36323 0.37733 0.40115 0.41573 0.43102 Eigenvalues --- 0.53060 0.77506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.54160964D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17435 -0.14310 -0.01520 0.00359 -0.01964 Iteration 1 RMS(Cart)= 0.00160720 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11973 0.00000 -0.00003 0.00000 -0.00003 2.11970 R2 2.11798 0.00000 -0.00002 0.00001 -0.00001 2.11797 R3 2.86187 -0.00004 -0.00001 -0.00005 -0.00006 2.86181 R4 2.86681 -0.00003 -0.00009 0.00002 -0.00007 2.86674 R5 2.11798 0.00000 -0.00002 0.00000 -0.00002 2.11796 R6 2.11968 0.00000 0.00000 0.00001 0.00000 2.11969 R7 2.86671 0.00001 0.00009 -0.00005 0.00004 2.86675 R8 2.12184 0.00001 -0.00001 0.00002 0.00000 2.12184 R9 2.12512 0.00000 0.00001 0.00000 0.00001 2.12513 R10 2.80333 -0.00002 -0.00002 -0.00005 -0.00007 2.80326 R11 2.08105 0.00000 0.00000 -0.00001 -0.00002 2.08104 R12 2.52586 0.00001 0.00001 0.00004 0.00005 2.52591 R13 2.08102 0.00000 0.00001 0.00000 0.00002 2.08103 R14 2.80324 0.00002 0.00005 0.00007 0.00012 2.80335 R15 2.12509 0.00001 0.00002 0.00002 0.00004 2.12512 R16 2.12182 0.00001 0.00001 0.00001 0.00002 2.12184 A1 1.87541 0.00000 0.00006 0.00004 0.00010 1.87551 A2 1.90701 0.00001 0.00014 0.00011 0.00025 1.90726 A3 1.90966 0.00001 0.00020 -0.00009 0.00012 1.90978 A4 1.91470 0.00000 0.00018 -0.00009 0.00009 1.91479 A5 1.91123 0.00000 0.00016 -0.00002 0.00015 1.91138 A6 1.94450 -0.00002 -0.00072 0.00005 -0.00068 1.94382 A7 1.91468 -0.00001 0.00013 0.00000 0.00013 1.91481 A8 1.90742 -0.00001 -0.00006 -0.00005 -0.00011 1.90731 A9 1.94391 0.00001 -0.00025 0.00005 -0.00021 1.94371 A10 1.87548 0.00000 0.00004 0.00001 0.00005 1.87553 A11 1.91128 0.00000 0.00007 0.00003 0.00010 1.91138 A12 1.90977 0.00001 0.00008 -0.00005 0.00004 1.90981 A13 1.90879 -0.00002 0.00005 0.00005 0.00010 1.90889 A14 1.91301 -0.00001 0.00012 -0.00019 -0.00008 1.91293 A15 1.96355 0.00003 -0.00044 0.00009 -0.00035 1.96319 A16 1.86902 0.00001 0.00003 0.00004 0.00006 1.86908 A17 1.91305 -0.00002 0.00019 -0.00010 0.00010 1.91315 A18 1.89400 0.00001 0.00008 0.00011 0.00019 1.89419 A19 2.01502 0.00001 0.00012 0.00012 0.00025 2.01526 A20 2.15230 -0.00002 -0.00019 -0.00020 -0.00039 2.15190 A21 2.11578 0.00001 0.00007 0.00007 0.00014 2.11592 A22 2.11590 0.00000 0.00001 -0.00003 -0.00002 2.11587 A23 2.15186 -0.00001 0.00002 0.00009 0.00012 2.15198 A24 2.01533 0.00001 -0.00003 -0.00006 -0.00009 2.01524 A25 1.96293 0.00000 0.00004 0.00015 0.00019 1.96312 A26 1.91303 0.00000 -0.00002 -0.00002 -0.00004 1.91299 A27 1.90885 0.00000 0.00004 -0.00004 0.00000 1.90885 A28 1.89436 0.00000 -0.00009 -0.00005 -0.00014 1.89422 A29 1.91318 0.00000 0.00003 -0.00004 -0.00001 1.91317 A30 1.86910 0.00000 0.00000 -0.00001 -0.00001 1.86909 D1 -1.03364 0.00000 -0.00170 0.00023 -0.00147 -1.03510 D2 -3.08571 0.00000 -0.00179 0.00024 -0.00154 -3.08726 D3 1.08531 0.00000 -0.00169 0.00030 -0.00139 1.08392 D4 1.01813 0.00000 -0.00144 0.00029 -0.00114 1.01698 D5 -1.03394 0.00001 -0.00153 0.00030 -0.00122 -1.03517 D6 3.13707 0.00000 -0.00143 0.00036 -0.00107 3.13600 D7 3.13741 -0.00001 -0.00158 0.00024 -0.00134 3.13606 D8 1.08534 0.00000 -0.00167 0.00025 -0.00142 1.08391 D9 -1.02683 -0.00001 -0.00157 0.00031 -0.00127 -1.02810 D10 0.77788 0.00000 0.00319 0.00016 0.00334 0.78123 D11 2.82197 0.00000 0.00331 0.00012 0.00343 2.82540 D12 -1.35230 0.00002 0.00320 0.00018 0.00338 -1.34892 D13 -1.27342 0.00000 0.00290 0.00017 0.00307 -1.27035 D14 0.77067 -0.00001 0.00303 0.00013 0.00316 0.77383 D15 2.87959 0.00001 0.00291 0.00020 0.00311 2.88269 D16 2.88847 0.00001 0.00303 0.00026 0.00330 2.89177 D17 -1.35063 0.00001 0.00316 0.00023 0.00339 -1.34724 D18 0.75829 0.00003 0.00305 0.00029 0.00334 0.76162 D19 0.76299 0.00000 -0.00055 -0.00058 -0.00112 0.76187 D20 -1.34598 0.00000 -0.00044 -0.00061 -0.00105 -1.34703 D21 2.89296 0.00000 -0.00045 -0.00056 -0.00101 2.89196 D22 2.88391 0.00000 -0.00050 -0.00053 -0.00103 2.88288 D23 0.77494 0.00000 -0.00040 -0.00056 -0.00095 0.77399 D24 -1.26930 0.00000 -0.00040 -0.00051 -0.00091 -1.27021 D25 -1.34780 0.00001 -0.00036 -0.00052 -0.00088 -1.34868 D26 2.82641 0.00001 -0.00026 -0.00055 -0.00081 2.82561 D27 0.78217 0.00001 -0.00027 -0.00050 -0.00077 0.78141 D28 2.88968 -0.00001 -0.00230 -0.00052 -0.00282 2.88686 D29 -0.26623 -0.00002 -0.00259 -0.00050 -0.00309 -0.26932 D30 0.76192 0.00000 -0.00221 -0.00058 -0.00278 0.75914 D31 -2.39400 -0.00001 -0.00250 -0.00056 -0.00305 -2.39705 D32 -1.27372 0.00000 -0.00239 -0.00063 -0.00302 -1.27673 D33 1.85355 -0.00001 -0.00268 -0.00061 -0.00329 1.85027 D34 -3.13810 0.00001 0.00028 0.00005 0.00033 -3.13777 D35 0.01878 0.00000 0.00037 0.00019 0.00056 0.01934 D36 -0.01163 0.00000 -0.00003 0.00008 0.00005 -0.01158 D37 -3.13793 -0.00001 0.00007 0.00021 0.00028 -3.13766 D38 -0.27124 0.00001 0.00124 0.00036 0.00160 -0.26964 D39 1.84842 0.00001 0.00118 0.00040 0.00158 1.85000 D40 -2.39875 0.00001 0.00114 0.00034 0.00148 -2.39728 D41 2.88484 0.00000 0.00133 0.00048 0.00181 2.88665 D42 -1.27869 0.00000 0.00127 0.00052 0.00179 -1.27690 D43 0.75732 0.00000 0.00123 0.00046 0.00169 0.75901 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006329 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-2.108123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195603 -0.717486 0.333187 2 1 0 -1.213562 -0.651877 1.452819 3 1 0 -2.110947 -1.280337 0.014610 4 6 0 -1.226400 0.679746 -0.250093 5 1 0 -2.153908 1.210234 0.088219 6 1 0 -1.265955 0.613181 -1.369108 7 6 0 0.043346 -1.473576 -0.108018 8 1 0 0.171324 -2.385778 0.534055 9 1 0 -0.089196 -1.830244 -1.166264 10 6 0 1.269575 -0.641454 -0.041099 11 1 0 2.220401 -1.193376 -0.104624 12 6 0 1.247380 0.690293 0.071154 13 1 0 2.179402 1.275259 0.114401 14 6 0 -0.005582 1.478948 0.164918 15 1 0 -0.127791 1.830925 1.225968 16 1 0 0.076471 2.394961 -0.479237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121697 0.000000 3 H 1.120780 1.807957 0.000000 4 C 1.514405 2.161780 2.166661 0.000000 5 H 2.166671 2.492758 2.492030 1.120778 0.000000 6 H 2.161812 3.092957 2.492809 1.121690 1.807964 7 C 1.517013 2.165923 2.166417 2.503845 3.474086 8 H 2.166110 2.401760 2.588549 3.459185 4.305436 9 H 2.170419 3.084209 2.405065 2.903903 3.883461 10 C 2.494589 2.897908 3.440815 2.831809 3.894318 11 H 3.476670 3.809324 4.333862 3.925581 4.994909 12 C 2.831725 3.125164 3.894219 2.494573 3.440841 13 H 3.925501 4.125217 4.994810 3.476633 4.333877 14 C 2.503755 2.767366 3.474019 1.517021 2.166424 15 H 2.903735 2.719313 3.883330 2.170463 2.405177 16 H 3.459123 3.831481 4.305404 2.166089 2.588469 6 7 8 9 10 6 H 0.000000 7 C 2.767521 0.000000 8 H 3.831651 1.122830 0.000000 9 H 2.719601 1.124572 1.807643 0.000000 10 C 3.125160 1.483423 2.140005 2.127317 0.000000 11 H 4.125196 2.195015 2.455290 2.620480 1.101237 12 C 2.897783 2.482766 3.291563 3.109782 1.336654 13 H 3.809150 3.488309 4.196627 4.053491 2.127382 14 C 2.165947 2.965517 3.886343 3.567883 2.482857 15 H 3.084272 3.567707 4.283550 4.373605 3.109783 16 H 2.401815 3.886448 4.887865 4.283901 3.291699 11 12 13 14 15 11 H 0.000000 12 C 2.127411 0.000000 13 H 2.478672 1.101236 0.000000 14 C 3.488405 1.483470 2.195039 0.000000 15 H 4.053502 2.127377 2.620589 1.124566 0.000000 16 H 4.196777 2.140058 2.455292 1.122830 1.807646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692939 -1.178569 0.303959 2 1 0 0.607172 -1.207357 1.422001 3 1 0 1.244964 -2.100425 -0.014787 4 6 0 -0.694055 -1.177953 -0.304045 5 1 0 -1.246891 -2.099340 0.014644 6 1 0 -0.608368 -1.206691 -1.422089 7 6 0 1.478676 0.051234 -0.110204 8 1 0 2.381480 0.155876 0.549146 9 1 0 1.851641 -0.076344 -1.163429 10 6 0 0.667464 1.291452 -0.044351 11 1 0 1.237269 2.232817 -0.087679 12 6 0 -0.666248 1.292026 0.044272 13 1 0 -1.235201 2.233908 0.087544 14 6 0 -1.478628 0.052527 0.110342 15 1 0 -1.851489 -0.074705 1.163640 16 1 0 -2.381465 0.157961 -0.548836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7990957 4.5955978 2.5876018 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2609162183 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000011 0.000478 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161949305629E-01 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000015966 -0.000008688 0.000009050 2 1 -0.000002547 0.000003516 -0.000000444 3 1 0.000003697 -0.000002188 -0.000002321 4 6 0.000000490 0.000003987 0.000005263 5 1 0.000002809 0.000000689 0.000001203 6 1 -0.000001630 -0.000004258 0.000000211 7 6 -0.000010372 -0.000032525 -0.000012747 8 1 -0.000004404 0.000000179 0.000001882 9 1 0.000000950 0.000000146 0.000000896 10 6 0.000010984 0.000018460 -0.000001679 11 1 -0.000002604 0.000004149 -0.000001810 12 6 0.000004711 0.000012389 0.000015130 13 1 -0.000002739 -0.000000105 -0.000001684 14 6 0.000014749 0.000009105 -0.000012181 15 1 0.000001150 -0.000004009 -0.000001628 16 1 0.000000721 -0.000000845 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032525 RMS 0.000008241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031196 RMS 0.000005198 Search for a local minimum. Step number 13 out of a maximum of 99 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 6 7 8 9 10 11 12 13 DE= -1.96D-07 DEPred=-2.11D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.39D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 -1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00139 0.00335 0.00803 0.01645 0.01759 Eigenvalues --- 0.03100 0.03392 0.03740 0.03835 0.04146 Eigenvalues --- 0.04308 0.04516 0.05351 0.07151 0.08017 Eigenvalues --- 0.08218 0.08469 0.08512 0.09180 0.10356 Eigenvalues --- 0.11140 0.11225 0.11347 0.14129 0.17828 Eigenvalues --- 0.19945 0.30703 0.31784 0.31865 0.31910 Eigenvalues --- 0.32031 0.32195 0.34063 0.34679 0.35772 Eigenvalues --- 0.36352 0.37670 0.40111 0.41702 0.43087 Eigenvalues --- 0.53166 0.77559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.90127773D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80570 0.31787 -0.12127 0.00016 -0.00245 Iteration 1 RMS(Cart)= 0.00008494 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11970 0.00000 -0.00001 0.00000 -0.00001 2.11969 R2 2.11797 0.00000 0.00000 0.00000 0.00000 2.11796 R3 2.86181 0.00001 0.00000 0.00002 0.00002 2.86183 R4 2.86674 0.00001 0.00000 0.00001 0.00002 2.86676 R5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 R6 2.11969 0.00000 0.00000 0.00001 0.00000 2.11969 R7 2.86675 0.00001 -0.00002 0.00003 0.00001 2.86677 R8 2.12184 0.00000 -0.00001 0.00000 -0.00001 2.12184 R9 2.12513 0.00000 -0.00001 0.00000 -0.00001 2.12513 R10 2.80326 0.00003 0.00005 0.00001 0.00005 2.80332 R11 2.08104 0.00000 -0.00001 0.00000 0.00000 2.08103 R12 2.52591 0.00001 0.00001 -0.00001 0.00000 2.52591 R13 2.08103 0.00000 0.00000 0.00000 0.00000 2.08103 R14 2.80335 -0.00001 -0.00004 0.00000 -0.00004 2.80332 R15 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 R16 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A1 1.87551 0.00000 0.00002 -0.00001 0.00002 1.87553 A2 1.90726 0.00000 -0.00002 0.00000 -0.00002 1.90724 A3 1.90978 0.00000 0.00004 0.00002 0.00006 1.90984 A4 1.91479 0.00001 0.00001 0.00002 0.00003 1.91482 A5 1.91138 0.00000 -0.00003 0.00000 -0.00004 1.91134 A6 1.94382 -0.00001 -0.00002 -0.00002 -0.00004 1.94378 A7 1.91481 0.00000 0.00002 -0.00003 -0.00001 1.91480 A8 1.90731 -0.00001 -0.00003 -0.00002 -0.00005 1.90726 A9 1.94371 0.00001 0.00001 0.00007 0.00008 1.94378 A10 1.87553 0.00000 0.00001 -0.00001 0.00000 1.87553 A11 1.91138 0.00000 -0.00003 -0.00002 -0.00004 1.91134 A12 1.90981 0.00000 0.00001 0.00001 0.00002 1.90984 A13 1.90889 0.00000 -0.00001 -0.00002 -0.00002 1.90886 A14 1.91293 0.00000 0.00000 0.00003 0.00003 1.91297 A15 1.96319 -0.00001 -0.00004 -0.00002 -0.00006 1.96313 A16 1.86908 0.00000 0.00002 0.00000 0.00002 1.86910 A17 1.91315 0.00001 0.00003 0.00002 0.00006 1.91321 A18 1.89419 0.00000 -0.00001 -0.00001 -0.00002 1.89417 A19 2.01526 0.00000 -0.00001 -0.00002 -0.00003 2.01524 A20 2.15190 0.00001 0.00004 0.00003 0.00007 2.15197 A21 2.11592 -0.00001 -0.00003 -0.00001 -0.00004 2.11588 A22 2.11587 0.00000 0.00001 0.00000 0.00001 2.11589 A23 2.15198 0.00000 -0.00002 0.00000 -0.00002 2.15195 A24 2.01524 0.00000 0.00001 0.00000 0.00001 2.01525 A25 1.96312 0.00000 -0.00002 0.00003 0.00001 1.96313 A26 1.91299 0.00000 0.00000 -0.00002 -0.00002 1.91297 A27 1.90885 0.00000 0.00000 0.00001 0.00001 1.90886 A28 1.89422 0.00000 -0.00001 -0.00001 -0.00002 1.89420 A29 1.91317 0.00000 0.00003 -0.00001 0.00002 1.91319 A30 1.86909 0.00000 0.00001 0.00000 0.00001 1.86910 D1 -1.03510 0.00000 -0.00004 0.00008 0.00004 -1.03507 D2 -3.08726 0.00000 -0.00006 0.00013 0.00007 -3.08719 D3 1.08392 0.00000 -0.00006 0.00008 0.00002 1.08394 D4 1.01698 0.00000 -0.00002 0.00008 0.00006 1.01704 D5 -1.03517 0.00000 -0.00003 0.00013 0.00009 -1.03507 D6 3.13600 0.00000 -0.00004 0.00009 0.00005 3.13605 D7 3.13606 0.00000 -0.00007 0.00008 0.00001 3.13607 D8 1.08391 0.00000 -0.00008 0.00012 0.00004 1.08395 D9 -1.02810 0.00000 -0.00009 0.00008 -0.00001 -1.02810 D10 0.78123 0.00000 0.00002 0.00008 0.00011 0.78133 D11 2.82540 0.00000 0.00005 0.00008 0.00013 2.82554 D12 -1.34892 0.00000 0.00001 0.00008 0.00009 -1.34882 D13 -1.27035 0.00000 -0.00001 0.00008 0.00007 -1.27027 D14 0.77383 0.00000 0.00002 0.00008 0.00010 0.77393 D15 2.88269 0.00000 -0.00002 0.00008 0.00006 2.88276 D16 2.89177 0.00000 0.00002 0.00008 0.00009 2.89186 D17 -1.34724 0.00000 0.00004 0.00008 0.00012 -1.34712 D18 0.76162 0.00000 0.00000 0.00008 0.00008 0.76170 D19 0.76187 0.00000 0.00011 -0.00024 -0.00014 0.76173 D20 -1.34703 0.00000 0.00014 -0.00024 -0.00010 -1.34713 D21 2.89196 0.00000 0.00012 -0.00023 -0.00011 2.89185 D22 2.88288 0.00000 0.00012 -0.00025 -0.00013 2.88276 D23 0.77399 0.00000 0.00015 -0.00024 -0.00009 0.77389 D24 -1.27021 0.00000 0.00013 -0.00023 -0.00010 -1.27031 D25 -1.34868 0.00000 0.00013 -0.00027 -0.00014 -1.34882 D26 2.82561 0.00000 0.00016 -0.00026 -0.00011 2.82550 D27 0.78141 0.00000 0.00014 -0.00026 -0.00011 0.78129 D28 2.88686 0.00000 0.00006 -0.00013 -0.00007 2.88679 D29 -0.26932 0.00000 0.00001 -0.00009 -0.00008 -0.26940 D30 0.75914 0.00000 0.00007 -0.00011 -0.00004 0.75909 D31 -2.39705 0.00000 0.00002 -0.00006 -0.00005 -2.39710 D32 -1.27673 0.00000 0.00003 -0.00011 -0.00008 -1.27682 D33 1.85027 0.00000 -0.00002 -0.00007 -0.00009 1.85018 D34 -3.13777 0.00000 0.00004 -0.00004 0.00000 -3.13777 D35 0.01934 0.00000 0.00003 -0.00011 -0.00009 0.01926 D36 -0.01158 0.00000 -0.00002 0.00001 -0.00001 -0.01159 D37 -3.13766 0.00000 -0.00003 -0.00007 -0.00009 -3.13775 D38 -0.26964 0.00001 -0.00008 0.00029 0.00021 -0.26943 D39 1.85000 0.00000 -0.00009 0.00027 0.00018 1.85018 D40 -2.39728 0.00000 -0.00008 0.00027 0.00019 -2.39709 D41 2.88665 0.00000 -0.00009 0.00022 0.00013 2.88678 D42 -1.27690 0.00000 -0.00011 0.00020 0.00010 -1.27680 D43 0.75901 0.00000 -0.00009 0.00019 0.00011 0.75912 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-6.244618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1217 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1208 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,7) 1.517 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1208 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1217 -DE/DX = 0.0 ! ! R7 R(4,14) 1.517 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1228 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1246 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4834 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1012 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3367 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1012 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4835 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1246 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1228 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4589 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2781 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4225 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7096 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.514 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3728 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.7105 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2809 -DE/DX = 0.0 ! ! A9 A(1,4,14) 111.3664 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.46 -DE/DX = 0.0 ! ! A11 A(5,4,14) 109.5141 -DE/DX = 0.0 ! ! A12 A(6,4,14) 109.4242 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.3712 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.603 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.4827 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0903 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6156 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.5291 -DE/DX = 0.0 ! ! A19 A(7,10,11) 115.4662 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.295 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.2334 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.2306 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.2992 -DE/DX = 0.0 ! ! A24 A(13,12,14) 115.4648 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.4785 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.6063 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.369 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.5309 -DE/DX = 0.0 ! ! A29 A(12,14,16) 109.6166 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.0909 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.3071 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -176.8867 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 62.1039 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 58.2688 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -59.3107 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) 179.6798 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 179.6833 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 62.1037 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -58.9057 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 44.761 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 161.8836 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -77.2873 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -72.7855 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 44.337 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 165.1662 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 165.6861 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -77.1913 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 43.6378 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 43.6518 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -77.1791 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 165.6969 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) 165.1771 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 44.3462 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) -72.7778 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) -77.2738 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 161.8953 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 44.7713 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 165.405 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -15.4311 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 43.4953 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -137.3408 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -73.1514 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 106.0125 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7809 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 1.1084 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.6636 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.7744 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -15.4492 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 105.997 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -137.3539 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 165.393 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -73.1608 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 43.4883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195603 -0.717486 0.333187 2 1 0 -1.213562 -0.651877 1.452819 3 1 0 -2.110947 -1.280337 0.014610 4 6 0 -1.226400 0.679746 -0.250093 5 1 0 -2.153908 1.210234 0.088219 6 1 0 -1.265955 0.613181 -1.369108 7 6 0 0.043346 -1.473576 -0.108018 8 1 0 0.171324 -2.385778 0.534055 9 1 0 -0.089196 -1.830244 -1.166264 10 6 0 1.269575 -0.641454 -0.041099 11 1 0 2.220401 -1.193376 -0.104624 12 6 0 1.247380 0.690293 0.071154 13 1 0 2.179402 1.275259 0.114401 14 6 0 -0.005582 1.478948 0.164918 15 1 0 -0.127791 1.830925 1.225968 16 1 0 0.076471 2.394961 -0.479237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121697 0.000000 3 H 1.120780 1.807957 0.000000 4 C 1.514405 2.161780 2.166661 0.000000 5 H 2.166671 2.492758 2.492030 1.120778 0.000000 6 H 2.161812 3.092957 2.492809 1.121690 1.807964 7 C 1.517013 2.165923 2.166417 2.503845 3.474086 8 H 2.166110 2.401760 2.588549 3.459185 4.305436 9 H 2.170419 3.084209 2.405065 2.903903 3.883461 10 C 2.494589 2.897908 3.440815 2.831809 3.894318 11 H 3.476670 3.809324 4.333862 3.925581 4.994909 12 C 2.831725 3.125164 3.894219 2.494573 3.440841 13 H 3.925501 4.125217 4.994810 3.476633 4.333877 14 C 2.503755 2.767366 3.474019 1.517021 2.166424 15 H 2.903735 2.719313 3.883330 2.170463 2.405177 16 H 3.459123 3.831481 4.305404 2.166089 2.588469 6 7 8 9 10 6 H 0.000000 7 C 2.767521 0.000000 8 H 3.831651 1.122830 0.000000 9 H 2.719601 1.124572 1.807643 0.000000 10 C 3.125160 1.483423 2.140005 2.127317 0.000000 11 H 4.125196 2.195015 2.455290 2.620480 1.101237 12 C 2.897783 2.482766 3.291563 3.109782 1.336654 13 H 3.809150 3.488309 4.196627 4.053491 2.127382 14 C 2.165947 2.965517 3.886343 3.567883 2.482857 15 H 3.084272 3.567707 4.283550 4.373605 3.109783 16 H 2.401815 3.886448 4.887865 4.283901 3.291699 11 12 13 14 15 11 H 0.000000 12 C 2.127411 0.000000 13 H 2.478672 1.101236 0.000000 14 C 3.488405 1.483470 2.195039 0.000000 15 H 4.053502 2.127377 2.620589 1.124566 0.000000 16 H 4.196777 2.140058 2.455292 1.122830 1.807646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692939 -1.178569 0.303959 2 1 0 0.607172 -1.207357 1.422001 3 1 0 1.244964 -2.100425 -0.014787 4 6 0 -0.694055 -1.177953 -0.304045 5 1 0 -1.246891 -2.099340 0.014644 6 1 0 -0.608368 -1.206691 -1.422089 7 6 0 1.478676 0.051234 -0.110204 8 1 0 2.381480 0.155876 0.549146 9 1 0 1.851641 -0.076344 -1.163429 10 6 0 0.667464 1.291452 -0.044351 11 1 0 1.237269 2.232817 -0.087679 12 6 0 -0.666248 1.292026 0.044272 13 1 0 -1.235201 2.233908 0.087544 14 6 0 -1.478628 0.052527 0.110342 15 1 0 -1.851489 -0.074705 1.163640 16 1 0 -2.381465 0.157961 -0.548836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7990957 4.5955978 2.5876018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42257 -1.15703 -1.15636 -0.87481 -0.84281 Alpha occ. eigenvalues -- -0.66919 -0.62304 -0.56227 -0.53616 -0.51906 Alpha occ. eigenvalues -- -0.49397 -0.48213 -0.47907 -0.42094 -0.41427 Alpha occ. eigenvalues -- -0.40526 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14048 0.14082 0.14468 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16448 0.16613 0.17093 0.17787 Alpha virt. eigenvalues -- 0.18073 0.18074 0.18835 0.19453 0.19774 Alpha virt. eigenvalues -- 0.21310 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154252 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.919217 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154252 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.922122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.919208 7 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913384 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166063 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880567 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.880578 0.000000 0.000000 0.000000 14 C 0.000000 4.129338 0.000000 0.000000 15 H 0.000000 0.000000 0.913376 0.000000 16 H 0.000000 0.000000 0.000000 0.915057 Mulliken charges: 1 1 C -0.154252 2 H 0.080783 3 H 0.077874 4 C -0.154252 5 H 0.077878 6 H 0.080792 7 C -0.129340 8 H 0.084948 9 H 0.086616 10 C -0.166063 11 H 0.119433 12 C -0.166066 13 H 0.119422 14 C -0.129338 15 H 0.086624 16 H 0.084943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004405 4 C 0.004418 7 C 0.042224 10 C -0.046631 12 C -0.046645 14 C 0.042229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1831 Z= 0.0001 Tot= 0.1831 N-N= 1.452609162183D+02 E-N=-2.460900299952D+02 KE=-2.164877385751D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C6H10|AM5713|04-Feb-2016| 0||# opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine||Op tfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce||0,1|C,-1 .1956031083,-0.7174862101,0.3331867764|H,-1.2135617445,-0.6518766111,1 .4528188332|H,-2.1109474215,-1.2803373842,0.0146099779|C,-1.2263997924 ,0.6797463527,-0.2500932056|H,-2.1539081494,1.2102342793,0.0882189426| H,-1.2659545961,0.6131807618,-1.3691076634|C,0.0433463314,-1.473576321 7,-0.1080181914|H,0.1713239466,-2.3857777671,0.5340548749|H,-0.0891960 822,-1.83024422,-1.1662638068|C,1.2695752911,-0.6414542745,-0.04109890 8|H,2.2204007677,-1.1933764618,-0.1046244947|C,1.2473795581,0.69029301 ,0.0711539266|H,2.179402009,1.2752587267,0.1144006345|C,-0.0055823795, 1.478948141,0.1649179934|H,-0.1277914684,1.8309251137,1.2259675655|H,0 .0764708384,2.3949608651,-0.4792372552||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0161949|RMSD=2.244e-009|RMSF=8.241e-006|Dipole=-0.072006,-0 .0012778,0.0008091|PG=C01 [X(C6H10)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 17:07:17 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" -------------------------------------------------------------- Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1956031083,-0.7174862101,0.3331867764 H,0,-1.2135617445,-0.6518766111,1.4528188332 H,0,-2.1109474215,-1.2803373842,0.0146099779 C,0,-1.2263997924,0.6797463527,-0.2500932056 H,0,-2.1539081494,1.2102342793,0.0882189426 H,0,-1.2659545961,0.6131807618,-1.3691076634 C,0,0.0433463314,-1.4735763217,-0.1080181914 H,0,0.1713239466,-2.3857777671,0.5340548749 H,0,-0.0891960822,-1.83024422,-1.1662638068 C,0,1.2695752911,-0.6414542745,-0.041098908 H,0,2.2204007677,-1.1933764618,-0.1046244947 C,0,1.2473795581,0.69029301,0.0711539266 H,0,2.179402009,1.2752587267,0.1144006345 C,0,-0.0055823795,1.478948141,0.1649179934 H,0,-0.1277914684,1.8309251137,1.2259675655 H,0,0.0764708384,2.3949608651,-0.4792372552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1217 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1208 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.517 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1208 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1217 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.517 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1228 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1246 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4834 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1012 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3367 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1012 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4835 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1246 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1228 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4589 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2781 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.4225 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.7096 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.514 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 111.3728 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.7105 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.2809 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 111.3664 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.46 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 109.5141 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 109.4242 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.3712 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.603 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 112.4827 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0903 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.6156 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.5291 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 115.4662 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 123.295 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 121.2334 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 121.2306 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 123.2992 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 115.4648 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 112.4785 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.6063 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.369 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.5309 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 109.6166 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.0909 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -59.3071 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -176.8867 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 62.1039 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 58.2688 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -59.3107 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) 179.6798 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 179.6833 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 62.1037 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -58.9057 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 44.761 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 161.8836 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -77.2873 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -72.7855 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 44.337 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 165.1662 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 165.6861 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -77.1913 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) 43.6378 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 43.6518 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -77.1791 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 165.6969 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) 165.1771 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 44.3462 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) -72.7778 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) -77.2738 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 161.8953 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) 44.7713 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) 165.405 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) -15.4311 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 43.4953 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -137.3408 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -73.1514 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 106.0125 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -179.7809 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 1.1084 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.6636 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -179.7744 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -15.4492 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 105.997 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -137.3539 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 165.393 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -73.1608 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 43.4883 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 -1.195603 -0.717486 0.333187 2 1 0 -1.213562 -0.651877 1.452819 3 1 0 -2.110947 -1.280337 0.014610 4 6 0 -1.226400 0.679746 -0.250093 5 1 0 -2.153908 1.210234 0.088219 6 1 0 -1.265955 0.613181 -1.369108 7 6 0 0.043346 -1.473576 -0.108018 8 1 0 0.171324 -2.385778 0.534055 9 1 0 -0.089196 -1.830244 -1.166264 10 6 0 1.269575 -0.641454 -0.041099 11 1 0 2.220401 -1.193376 -0.104624 12 6 0 1.247380 0.690293 0.071154 13 1 0 2.179402 1.275259 0.114401 14 6 0 -0.005582 1.478948 0.164918 15 1 0 -0.127791 1.830925 1.225968 16 1 0 0.076471 2.394961 -0.479237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121697 0.000000 3 H 1.120780 1.807957 0.000000 4 C 1.514405 2.161780 2.166661 0.000000 5 H 2.166671 2.492758 2.492030 1.120778 0.000000 6 H 2.161812 3.092957 2.492809 1.121690 1.807964 7 C 1.517013 2.165923 2.166417 2.503845 3.474086 8 H 2.166110 2.401760 2.588549 3.459185 4.305436 9 H 2.170419 3.084209 2.405065 2.903903 3.883461 10 C 2.494589 2.897908 3.440815 2.831809 3.894318 11 H 3.476670 3.809324 4.333862 3.925581 4.994909 12 C 2.831725 3.125164 3.894219 2.494573 3.440841 13 H 3.925501 4.125217 4.994810 3.476633 4.333877 14 C 2.503755 2.767366 3.474019 1.517021 2.166424 15 H 2.903735 2.719313 3.883330 2.170463 2.405177 16 H 3.459123 3.831481 4.305404 2.166089 2.588469 6 7 8 9 10 6 H 0.000000 7 C 2.767521 0.000000 8 H 3.831651 1.122830 0.000000 9 H 2.719601 1.124572 1.807643 0.000000 10 C 3.125160 1.483423 2.140005 2.127317 0.000000 11 H 4.125196 2.195015 2.455290 2.620480 1.101237 12 C 2.897783 2.482766 3.291563 3.109782 1.336654 13 H 3.809150 3.488309 4.196627 4.053491 2.127382 14 C 2.165947 2.965517 3.886343 3.567883 2.482857 15 H 3.084272 3.567707 4.283550 4.373605 3.109783 16 H 2.401815 3.886448 4.887865 4.283901 3.291699 11 12 13 14 15 11 H 0.000000 12 C 2.127411 0.000000 13 H 2.478672 1.101236 0.000000 14 C 3.488405 1.483470 2.195039 0.000000 15 H 4.053502 2.127377 2.620589 1.124566 0.000000 16 H 4.196777 2.140058 2.455292 1.122830 1.807646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692939 -1.178569 0.303959 2 1 0 0.607172 -1.207357 1.422001 3 1 0 1.244964 -2.100425 -0.014787 4 6 0 -0.694055 -1.177953 -0.304045 5 1 0 -1.246891 -2.099340 0.014644 6 1 0 -0.608368 -1.206691 -1.422089 7 6 0 1.478676 0.051234 -0.110204 8 1 0 2.381480 0.155876 0.549146 9 1 0 1.851641 -0.076344 -1.163429 10 6 0 0.667464 1.291452 -0.044351 11 1 0 1.237269 2.232817 -0.087679 12 6 0 -0.666248 1.292026 0.044272 13 1 0 -1.235201 2.233908 0.087544 14 6 0 -1.478628 0.052527 0.110342 15 1 0 -1.851489 -0.074705 1.163640 16 1 0 -2.381465 0.157961 -0.548836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7990957 4.5955978 2.5876018 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2609162183 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene_forceconstantonce.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161949305627E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-09 -V/T= 0.9993 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.58D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.94D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.62D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.13D-05 Max=3.34D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=5.69D-07 Max=2.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=6.18D-08 Max=3.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.64D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.43 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42257 -1.15703 -1.15636 -0.87481 -0.84281 Alpha occ. eigenvalues -- -0.66919 -0.62304 -0.56227 -0.53616 -0.51906 Alpha occ. eigenvalues -- -0.49397 -0.48213 -0.47907 -0.42094 -0.41427 Alpha occ. eigenvalues -- -0.40526 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14048 0.14082 0.14468 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16448 0.16613 0.17093 0.17787 Alpha virt. eigenvalues -- 0.18073 0.18074 0.18835 0.19453 0.19774 Alpha virt. eigenvalues -- 0.21310 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154252 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.919217 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154252 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.922122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.919208 7 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913384 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166063 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880567 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.880578 0.000000 0.000000 0.000000 14 C 0.000000 4.129338 0.000000 0.000000 15 H 0.000000 0.000000 0.913376 0.000000 16 H 0.000000 0.000000 0.000000 0.915057 Mulliken charges: 1 1 C -0.154252 2 H 0.080783 3 H 0.077874 4 C -0.154252 5 H 0.077878 6 H 0.080792 7 C -0.129340 8 H 0.084948 9 H 0.086616 10 C -0.166063 11 H 0.119433 12 C -0.166066 13 H 0.119422 14 C -0.129338 15 H 0.086624 16 H 0.084943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004405 4 C 0.004418 7 C 0.042224 10 C -0.046631 12 C -0.046645 14 C 0.042229 APT charges: 1 1 C -0.027169 2 H 0.017194 3 H 0.014272 4 C -0.027179 5 H 0.014276 6 H 0.017204 7 C -0.024223 8 H 0.025670 9 H 0.021307 10 C -0.115909 11 H 0.088854 12 C -0.115915 13 H 0.088839 14 C -0.024192 15 H 0.021311 16 H 0.025663 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004297 4 C 0.004301 7 C 0.022753 10 C -0.027055 12 C -0.027076 14 C 0.022781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1831 Z= 0.0001 Tot= 0.1831 N-N= 1.452609162183D+02 E-N=-2.460900299957D+02 KE=-2.164877385743D+01 Exact polarizability: 65.864 -0.008 46.231 -2.800 0.001 36.204 Approx polarizability: 45.393 -0.007 28.414 -2.246 0.001 23.921 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1966 -2.1218 -0.0357 0.0061 0.0181 2.3995 Low frequencies --- 130.0577 243.2522 357.0289 Diagonal vibrational polarizability: 0.5102771 0.1197192 2.4391931 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 A A Frequencies -- 130.0577 243.2522 357.0289 Red. masses -- 1.7282 1.6857 1.8478 Frc consts -- 0.0172 0.0588 0.1388 IR Inten -- 0.2501 0.0426 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 -0.06 0.05 0.13 0.00 -0.01 0.01 2 1 0.02 0.21 0.06 -0.26 0.32 0.12 -0.01 0.02 0.01 3 1 0.01 0.00 0.19 -0.03 -0.04 0.44 0.01 -0.01 0.04 4 6 0.01 -0.04 0.06 0.06 0.05 -0.13 0.00 -0.01 -0.01 5 1 0.01 0.00 0.19 0.03 -0.04 -0.44 -0.01 -0.01 -0.04 6 1 0.02 -0.21 0.06 0.26 0.32 -0.12 0.01 0.02 -0.01 7 6 -0.02 -0.01 -0.14 -0.01 -0.04 -0.05 -0.04 -0.01 -0.04 8 1 0.15 -0.05 -0.37 0.06 -0.01 -0.16 0.14 -0.12 -0.28 9 1 -0.30 -0.02 -0.24 -0.14 -0.15 -0.08 -0.35 0.08 -0.16 10 6 0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 0.02 0.18 11 1 0.03 0.00 0.26 0.00 -0.03 -0.12 0.05 0.01 0.43 12 6 0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 0.02 -0.18 13 1 0.03 0.00 0.26 0.00 -0.03 0.12 -0.05 0.01 -0.43 14 6 -0.02 0.01 -0.14 0.01 -0.04 0.05 0.04 -0.01 0.04 15 1 -0.30 0.02 -0.24 0.14 -0.15 0.08 0.35 0.07 0.16 16 1 0.15 0.05 -0.37 -0.06 -0.01 0.16 -0.14 -0.12 0.29 4 5 6 A A A Frequencies -- 494.8177 525.1297 698.0583 Red. masses -- 2.3813 4.0156 1.5230 Frc consts -- 0.3435 0.6524 0.4373 IR Inten -- 1.7495 0.0251 17.2222 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 0.06 0.04 0.16 -0.05 0.04 -0.01 -0.02 2 1 0.31 -0.39 0.05 0.07 0.30 -0.04 -0.06 0.22 -0.01 3 1 0.04 -0.10 -0.24 -0.14 0.03 0.02 0.01 -0.10 0.23 4 6 0.12 0.14 0.06 -0.04 0.16 0.05 0.04 0.01 -0.02 5 1 0.04 0.10 -0.24 0.14 0.03 -0.02 0.01 0.10 0.23 6 1 0.31 0.39 0.05 -0.07 0.30 0.04 -0.06 -0.22 -0.01 7 6 -0.05 -0.07 -0.01 0.26 0.00 -0.05 0.03 -0.04 -0.05 8 1 0.06 0.05 -0.17 0.22 -0.02 0.00 -0.14 0.09 0.19 9 1 -0.22 -0.09 -0.08 0.33 0.08 -0.02 0.33 -0.03 0.08 10 6 -0.09 -0.09 -0.01 0.01 -0.18 0.07 -0.08 -0.10 -0.01 11 1 -0.03 -0.12 -0.07 -0.13 -0.08 0.24 0.01 -0.12 0.41 12 6 -0.09 0.09 -0.01 -0.01 -0.18 -0.07 -0.08 0.10 -0.01 13 1 -0.03 0.12 -0.07 0.13 -0.08 -0.24 0.01 0.12 0.41 14 6 -0.05 0.07 -0.01 -0.26 0.00 0.05 0.03 0.04 -0.05 15 1 -0.22 0.09 -0.08 -0.33 0.08 0.02 0.33 0.03 0.08 16 1 0.06 -0.05 -0.17 -0.22 -0.02 0.00 -0.14 -0.09 0.19 7 8 9 A A A Frequencies -- 782.1140 836.4377 960.1477 Red. masses -- 1.3894 1.3303 1.3080 Frc consts -- 0.5007 0.5484 0.7105 IR Inten -- 20.8485 0.8724 0.2731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.00 0.04 0.05 0.02 -0.04 -0.04 2 1 0.17 -0.22 0.04 0.04 -0.29 0.03 -0.03 0.19 -0.03 3 1 -0.04 0.07 -0.22 -0.02 0.11 -0.24 0.04 -0.09 0.17 4 6 -0.03 0.00 0.05 0.00 0.04 -0.05 -0.02 -0.04 0.04 5 1 -0.04 -0.07 -0.22 0.02 0.11 0.24 -0.04 -0.09 -0.17 6 1 0.17 0.22 0.04 -0.04 -0.29 -0.03 0.03 0.19 0.03 7 6 -0.03 0.02 -0.02 0.04 0.01 0.08 0.02 0.01 0.01 8 1 -0.10 0.07 0.07 0.26 0.02 -0.25 0.04 -0.11 0.00 9 1 0.07 -0.13 0.04 -0.32 -0.11 -0.05 -0.02 0.22 -0.03 10 6 0.05 0.07 -0.07 0.00 -0.03 -0.01 0.01 0.01 0.09 11 1 0.04 0.09 0.55 -0.06 0.00 -0.26 -0.04 0.01 -0.59 12 6 0.05 -0.07 -0.07 0.00 -0.03 0.01 -0.01 0.01 -0.09 13 1 0.04 -0.09 0.54 0.06 0.00 0.26 0.04 0.01 0.59 14 6 -0.03 -0.02 -0.02 -0.04 0.01 -0.08 -0.02 0.01 -0.01 15 1 0.07 0.13 0.04 0.32 -0.11 0.05 0.02 0.22 0.03 16 1 -0.10 -0.07 0.07 -0.26 0.02 0.25 -0.04 -0.11 0.00 10 11 12 A A A Frequencies -- 976.7209 988.8799 1025.4680 Red. masses -- 1.4630 2.5624 2.2531 Frc consts -- 0.8223 1.4764 1.3960 IR Inten -- 7.3136 0.1485 0.2728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.05 0.08 -0.14 -0.01 -0.11 0.14 -0.01 2 1 0.40 0.00 0.07 0.00 0.17 0.01 0.05 -0.05 0.00 3 1 -0.19 0.03 -0.22 0.03 -0.26 0.34 -0.29 0.11 -0.30 4 6 -0.04 -0.05 0.05 0.08 0.14 -0.01 0.11 0.14 0.01 5 1 -0.19 -0.03 -0.22 0.03 0.26 0.34 0.29 0.10 0.30 6 1 0.40 0.00 0.07 0.00 -0.17 0.01 -0.05 -0.05 0.00 7 6 0.01 0.00 -0.10 -0.13 -0.02 -0.06 -0.11 -0.07 -0.04 8 1 -0.15 -0.03 0.16 -0.32 -0.04 0.23 -0.23 -0.28 0.19 9 1 0.31 0.10 0.02 0.11 0.11 0.03 0.08 -0.05 0.03 10 6 0.00 -0.02 0.07 0.07 0.14 0.03 0.00 -0.04 0.07 11 1 -0.01 -0.03 -0.27 0.02 0.15 -0.13 0.10 -0.12 -0.24 12 6 0.00 0.02 0.07 0.07 -0.14 0.03 0.00 -0.04 -0.07 13 1 -0.01 0.03 -0.27 0.01 -0.15 -0.13 -0.10 -0.12 0.24 14 6 0.01 0.00 -0.10 -0.13 0.02 -0.06 0.11 -0.07 0.04 15 1 0.31 -0.10 0.02 0.11 -0.11 0.03 -0.08 -0.05 -0.03 16 1 -0.15 0.03 0.16 -0.32 0.04 0.23 0.23 -0.28 -0.19 13 14 15 A A A Frequencies -- 1053.6044 1091.5929 1121.6207 Red. masses -- 1.5743 1.7605 1.6982 Frc consts -- 1.0297 1.2360 1.2587 IR Inten -- 1.0052 0.2055 0.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.01 0.03 0.01 0.05 -0.01 0.03 -0.07 2 1 -0.04 -0.05 -0.02 -0.01 -0.08 0.03 -0.12 0.16 -0.06 3 1 0.42 0.30 -0.04 0.32 0.20 0.00 0.17 0.11 0.05 4 6 0.03 -0.08 -0.01 -0.03 0.01 -0.05 0.01 0.03 0.07 5 1 0.42 -0.30 -0.04 -0.32 0.20 0.00 -0.17 0.11 -0.05 6 1 -0.04 0.05 -0.02 0.01 -0.08 -0.03 0.12 0.16 0.06 7 6 -0.12 -0.01 0.00 -0.08 0.06 -0.05 -0.06 0.03 0.07 8 1 -0.16 -0.01 0.10 -0.18 0.47 0.05 0.02 -0.30 0.00 9 1 -0.02 -0.03 0.03 0.04 0.04 0.00 -0.24 0.45 -0.06 10 6 0.04 -0.06 0.01 -0.04 -0.12 0.06 -0.03 -0.09 -0.09 11 1 0.33 -0.23 -0.05 -0.21 -0.02 -0.09 -0.09 -0.04 0.15 12 6 0.04 0.06 0.01 0.04 -0.12 -0.06 0.03 -0.09 0.09 13 1 0.33 0.23 -0.05 0.21 -0.02 0.09 0.09 -0.04 -0.15 14 6 -0.12 0.01 0.00 0.08 0.06 0.05 0.06 0.03 -0.07 15 1 -0.02 0.03 0.03 -0.04 0.04 0.00 0.24 0.45 0.06 16 1 -0.17 0.01 0.10 0.18 0.47 -0.05 -0.02 -0.30 0.00 16 17 18 A A A Frequencies -- 1136.5371 1157.8589 1185.9486 Red. masses -- 1.1302 1.1953 1.1225 Frc consts -- 0.8601 0.9441 0.9302 IR Inten -- 5.6679 0.1247 0.1180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.03 0.01 -0.03 0.00 0.00 -0.03 2 1 -0.22 -0.16 -0.02 0.26 0.27 0.01 0.16 0.19 -0.01 3 1 0.08 0.05 0.00 -0.37 -0.24 0.02 -0.26 -0.15 -0.02 4 6 -0.01 0.01 0.00 -0.03 0.01 0.03 0.00 0.00 -0.03 5 1 0.08 -0.05 0.00 0.37 -0.24 -0.02 -0.26 0.15 -0.02 6 1 -0.22 0.16 -0.02 -0.26 0.27 -0.01 0.16 -0.19 -0.01 7 6 0.02 0.00 -0.05 -0.05 0.00 0.06 -0.03 0.04 0.04 8 1 -0.04 0.37 -0.02 -0.02 0.34 -0.04 0.00 0.46 -0.06 9 1 0.10 -0.47 0.05 -0.16 -0.02 0.01 -0.12 0.00 0.00 10 6 0.01 0.01 0.05 -0.02 -0.03 -0.01 0.02 -0.01 0.00 11 1 -0.11 0.07 -0.13 0.08 -0.09 0.02 0.28 -0.17 -0.01 12 6 0.01 -0.01 0.05 0.02 -0.03 0.01 0.02 0.01 0.00 13 1 -0.11 -0.07 -0.13 -0.08 -0.09 -0.02 0.28 0.17 -0.01 14 6 0.02 0.00 -0.05 0.05 0.00 -0.06 -0.03 -0.04 0.04 15 1 0.10 0.47 0.05 0.16 -0.02 -0.01 -0.12 0.00 0.00 16 1 -0.04 -0.37 -0.02 0.02 0.34 0.04 0.00 -0.46 -0.06 19 20 21 A A A Frequencies -- 1205.0346 1224.5539 1233.0870 Red. masses -- 1.1540 1.3249 1.2400 Frc consts -- 0.9873 1.1705 1.1109 IR Inten -- 0.0585 0.0009 0.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.05 0.03 -0.01 0.11 0.02 0.04 -0.06 2 1 -0.05 0.10 -0.04 0.21 -0.13 0.10 0.36 0.29 -0.02 3 1 0.31 0.17 0.05 -0.05 -0.01 -0.03 0.00 0.00 -0.02 4 6 -0.04 0.03 0.05 -0.03 -0.01 -0.11 0.02 -0.04 -0.06 5 1 -0.31 0.17 -0.05 0.05 -0.01 0.03 0.00 0.00 -0.02 6 1 0.05 0.10 0.04 -0.21 -0.13 -0.10 0.36 -0.29 -0.02 7 6 -0.01 -0.03 0.03 0.02 0.00 -0.03 -0.03 -0.04 0.05 8 1 0.03 0.06 -0.03 0.00 -0.02 0.01 0.02 -0.19 0.01 9 1 -0.02 -0.20 0.03 0.10 0.49 -0.05 -0.08 -0.45 0.07 10 6 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.02 0.00 11 1 0.47 -0.28 -0.03 0.33 -0.20 -0.01 -0.14 0.09 0.01 12 6 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 13 1 -0.47 -0.28 0.03 -0.33 -0.20 0.01 -0.14 -0.09 0.01 14 6 0.01 -0.03 -0.03 -0.02 0.00 0.03 -0.03 0.04 0.05 15 1 0.02 -0.20 -0.03 -0.10 0.49 0.05 -0.08 0.45 0.07 16 1 -0.03 0.06 0.03 0.00 -0.02 -0.01 0.02 0.19 0.02 22 23 24 A A A Frequencies -- 1256.6766 1360.5246 1384.5915 Red. masses -- 1.0966 1.2881 1.1435 Frc consts -- 1.0203 1.4048 1.2916 IR Inten -- 0.0568 0.4208 1.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 -0.04 -0.02 -0.01 0.05 0.04 0.01 2 1 0.52 0.19 0.08 0.16 0.14 0.01 -0.18 0.00 -0.01 3 1 0.20 0.11 0.03 0.23 0.14 -0.02 -0.19 -0.06 -0.13 4 6 -0.04 0.01 -0.04 -0.04 0.02 -0.01 0.05 -0.04 0.01 5 1 -0.20 0.11 -0.03 0.23 -0.15 -0.02 -0.19 0.06 -0.13 6 1 -0.52 0.19 -0.08 0.16 -0.14 0.01 -0.18 0.00 -0.01 7 6 -0.02 -0.01 0.02 0.00 -0.06 0.01 0.04 -0.01 -0.02 8 1 0.00 -0.26 0.04 -0.08 0.32 0.05 -0.27 -0.03 0.38 9 1 0.01 -0.16 0.05 -0.13 0.24 -0.07 -0.40 -0.05 -0.15 10 6 0.01 0.00 0.00 0.06 -0.05 -0.01 0.01 -0.01 0.00 11 1 -0.15 0.10 0.01 -0.36 0.21 0.03 -0.05 0.02 0.00 12 6 -0.01 0.00 0.00 0.06 0.05 -0.01 0.01 0.01 0.00 13 1 0.15 0.10 -0.01 -0.36 -0.21 0.03 -0.05 -0.02 0.00 14 6 0.02 -0.01 -0.02 0.00 0.06 0.01 0.04 0.01 -0.02 15 1 -0.01 -0.16 -0.05 -0.13 -0.24 -0.07 -0.40 0.05 -0.15 16 1 0.00 -0.26 -0.04 -0.08 -0.32 0.05 -0.27 0.03 0.38 25 26 27 A A A Frequencies -- 1391.3144 1403.9173 1405.8607 Red. masses -- 1.1180 1.1940 1.1383 Frc consts -- 1.2751 1.3866 1.3255 IR Inten -- 0.0017 0.2819 0.2303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.03 -0.06 0.04 -0.05 0.02 -0.04 2 1 -0.06 0.17 0.00 -0.12 0.42 0.02 0.30 -0.36 -0.01 3 1 -0.01 0.05 -0.17 0.04 0.17 -0.46 0.09 -0.09 0.46 4 6 0.02 -0.02 -0.01 0.03 -0.06 -0.04 -0.05 -0.02 -0.04 5 1 0.01 0.05 0.17 -0.04 0.17 0.46 0.09 0.09 0.46 6 1 0.06 0.17 0.00 0.12 0.42 -0.02 0.30 0.36 -0.01 7 6 -0.06 0.00 0.02 0.05 -0.02 -0.01 0.04 0.02 -0.01 8 1 0.26 0.01 -0.39 -0.09 0.08 0.14 -0.07 0.01 0.12 9 1 0.42 0.05 0.16 -0.15 0.04 -0.07 -0.15 -0.04 -0.06 10 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 11 1 -0.03 0.01 0.00 0.01 0.02 0.00 0.05 -0.03 -0.01 12 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 13 1 0.02 0.01 0.00 -0.01 0.01 0.00 0.05 0.03 -0.01 14 6 0.06 0.00 -0.02 -0.05 -0.02 0.01 0.04 -0.02 -0.01 15 1 -0.42 0.05 -0.16 0.15 0.04 0.07 -0.15 0.04 -0.06 16 1 -0.26 0.01 0.39 0.09 0.08 -0.14 -0.07 -0.01 0.12 28 29 30 A A A Frequencies -- 1413.2361 1419.6292 1439.3953 Red. masses -- 3.9493 2.0279 2.1863 Frc consts -- 4.6473 2.4079 2.6688 IR Inten -- 0.1454 0.5229 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.10 0.05 0.08 0.15 -0.02 0.08 -0.05 0.04 2 1 -0.45 0.01 -0.02 -0.09 -0.33 -0.03 -0.18 0.06 0.01 3 1 -0.13 -0.06 -0.18 -0.34 -0.20 0.14 -0.22 -0.14 -0.13 4 6 -0.31 0.10 -0.05 0.08 -0.15 -0.02 -0.08 -0.05 -0.04 5 1 0.13 -0.06 0.18 -0.34 0.20 0.14 0.22 -0.14 0.13 6 1 0.45 0.01 0.02 -0.09 0.33 -0.03 0.18 0.06 -0.01 7 6 -0.06 -0.15 0.01 -0.08 -0.10 0.03 -0.03 0.19 -0.02 8 1 -0.07 -0.10 0.06 0.07 0.10 -0.17 -0.02 -0.41 0.07 9 1 0.02 0.08 0.00 0.17 0.16 0.06 0.01 -0.31 0.05 10 6 0.01 0.04 0.00 0.03 -0.01 0.00 -0.02 -0.07 0.00 11 1 -0.23 0.18 0.02 -0.21 0.13 0.02 0.16 -0.17 -0.02 12 6 -0.01 0.04 0.00 0.03 0.01 0.00 0.02 -0.07 0.00 13 1 0.23 0.18 -0.02 -0.21 -0.13 0.02 -0.16 -0.17 0.02 14 6 0.06 -0.15 -0.01 -0.08 0.10 0.03 0.03 0.19 0.02 15 1 -0.02 0.09 0.00 0.17 -0.16 0.06 -0.01 -0.31 -0.05 16 1 0.07 -0.10 -0.06 0.07 -0.10 -0.17 0.02 -0.41 -0.07 31 32 33 A A A Frequencies -- 1469.8125 1884.0643 3002.5354 Red. masses -- 4.0634 9.4915 1.0861 Frc consts -- 5.1720 19.8508 5.7690 IR Inten -- 0.1226 0.3879 0.0471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 2 1 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.02 0.01 -0.27 3 1 -0.16 -0.15 0.09 -0.04 -0.02 0.01 0.08 -0.14 -0.04 4 6 0.02 0.04 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 5 1 -0.16 0.15 0.09 0.03 -0.02 -0.01 -0.08 -0.14 0.04 6 1 -0.06 0.04 0.00 0.01 0.00 0.00 -0.02 0.01 0.26 7 6 -0.10 0.25 -0.01 -0.07 0.06 0.00 -0.01 -0.01 -0.05 8 1 0.00 -0.25 -0.04 -0.05 0.16 0.05 0.32 0.03 0.21 9 1 0.05 -0.19 0.08 -0.04 0.10 -0.04 -0.18 0.06 0.47 10 6 0.13 -0.22 -0.01 0.61 -0.10 -0.04 0.00 0.00 0.00 11 1 -0.41 0.15 0.02 0.08 0.25 0.00 -0.01 -0.01 0.00 12 6 0.13 0.22 -0.01 -0.61 -0.09 0.04 0.00 0.00 0.00 13 1 -0.41 -0.15 0.02 -0.08 0.25 0.00 0.01 -0.01 0.00 14 6 -0.10 -0.24 -0.01 0.07 0.06 0.00 0.01 -0.01 0.05 15 1 0.05 0.19 0.08 0.04 0.10 0.04 0.18 0.06 -0.46 16 1 0.00 0.25 -0.04 0.05 0.16 -0.05 -0.31 0.03 -0.21 34 35 36 A A A Frequencies -- 3004.1311 3024.5240 3035.7829 Red. masses -- 1.0878 1.0912 1.0956 Frc consts -- 5.7842 5.8813 5.9489 IR Inten -- 1.0146 0.0368 1.1105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.02 -0.03 -0.05 2 1 -0.01 -0.01 0.17 -0.03 -0.03 0.49 -0.02 -0.03 0.45 3 1 -0.06 0.10 0.03 -0.20 0.33 0.09 -0.25 0.41 0.12 4 6 0.01 0.01 -0.01 -0.02 -0.03 0.05 0.02 0.03 -0.05 5 1 -0.06 -0.10 0.03 0.20 0.33 -0.09 -0.25 -0.41 0.12 6 1 -0.01 0.01 0.17 0.03 -0.03 -0.49 -0.02 0.03 0.45 7 6 0.01 0.01 0.06 -0.01 0.00 -0.03 -0.01 0.00 -0.02 8 1 -0.34 -0.04 -0.22 0.19 0.02 0.13 0.14 0.02 0.09 9 1 0.19 -0.06 -0.49 -0.08 0.02 0.20 -0.05 0.01 0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.06 0.01 0.00 0.03 -0.01 0.00 -0.02 15 1 0.19 0.06 -0.49 0.08 0.02 -0.20 -0.05 -0.01 0.12 16 1 -0.35 0.04 -0.23 -0.19 0.02 -0.13 0.14 -0.02 0.09 37 38 39 A A A Frequencies -- 3082.2662 3082.7379 3095.1584 Red. masses -- 1.0486 1.0495 1.0476 Frc consts -- 5.8694 5.8764 5.9128 IR Inten -- 2.8481 0.0529 0.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.02 2 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.04 0.00 -0.43 3 1 -0.04 0.07 0.02 0.04 -0.07 -0.02 -0.27 0.45 0.17 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.02 5 1 -0.04 -0.07 0.02 -0.04 -0.07 0.03 0.27 0.45 -0.17 6 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.04 0.00 0.43 7 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 8 1 -0.43 -0.05 -0.33 0.42 0.05 0.33 0.03 0.00 0.03 9 1 -0.13 0.05 0.42 0.13 -0.05 -0.41 0.02 -0.01 -0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 15 1 -0.13 -0.05 0.42 -0.13 -0.05 0.42 -0.02 -0.01 0.07 16 1 -0.42 0.05 -0.33 -0.43 0.05 -0.33 -0.03 0.00 -0.02 40 41 42 A A A Frequencies -- 3100.2856 3169.6119 3182.5945 Red. masses -- 1.0517 1.0739 1.0845 Frc consts -- 5.9559 6.3565 6.4720 IR Inten -- 0.2420 25.3194 11.1224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.23 -0.39 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.39 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 9 1 -0.02 0.01 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.03 -0.05 0.00 11 1 0.00 0.00 0.00 -0.37 -0.60 0.03 0.37 0.60 -0.03 12 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.03 -0.05 0.00 13 1 0.00 0.00 0.00 -0.37 0.60 0.03 -0.37 0.60 0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 376.05860 392.71086 697.45708 X 1.00000 -0.00021 -0.00241 Y 0.00021 1.00000 0.00000 Z 0.00241 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23032 0.22055 0.12419 Rotational constants (GHZ): 4.79910 4.59560 2.58760 Zero-point vibrational energy 389005.3 (Joules/Mol) 92.97449 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 187.12 349.99 513.68 711.93 755.54 (Kelvin) 1004.35 1125.29 1203.45 1381.44 1405.28 1422.78 1475.42 1515.90 1570.56 1613.76 1635.22 1665.90 1706.31 1733.77 1761.86 1774.13 1808.08 1957.49 1992.12 2001.79 2019.92 2022.72 2033.33 2042.53 2070.97 2114.73 2710.74 4319.97 4322.27 4351.61 4367.81 4434.69 4435.37 4453.24 4460.61 4560.36 4579.04 Zero-point correction= 0.148164 (Hartree/Particle) Thermal correction to Energy= 0.153643 Thermal correction to Enthalpy= 0.154587 Thermal correction to Gibbs Free Energy= 0.119358 Sum of electronic and zero-point Energies= 0.131969 Sum of electronic and thermal Energies= 0.137448 Sum of electronic and thermal Enthalpies= 0.138392 Sum of electronic and thermal Free Energies= 0.103163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.413 20.609 74.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.135 Vibrational 94.635 14.647 8.883 Vibration 1 0.612 1.923 2.945 Vibration 2 0.659 1.774 1.779 Vibration 3 0.732 1.561 1.135 Vibration 4 0.850 1.262 0.671 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.125725D-54 -54.900578 -126.413252 Total V=0 0.177875D+14 13.250114 30.509515 Vib (Bot) 0.374417D-67 -67.426645 -155.255587 Vib (Bot) 1 0.156748D+01 0.195201 0.449468 Vib (Bot) 2 0.804879D+00 -0.094269 -0.217063 Vib (Bot) 3 0.514390D+00 -0.288707 -0.664773 Vib (Bot) 4 0.333673D+00 -0.476678 -1.097593 Vib (Bot) 5 0.305931D+00 -0.514377 -1.184396 Vib (V=0) 0.529721D+01 0.724047 1.667181 Vib (V=0) 1 0.214529D+01 0.331486 0.763276 Vib (V=0) 2 0.144754D+01 0.160630 0.369865 Vib (V=0) 3 0.121735D+01 0.085417 0.196680 Vib (V=0) 4 0.110111D+01 0.041832 0.096322 Vib (V=0) 5 0.108617D+01 0.035897 0.082656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.114887D+06 5.060269 11.651701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015966 -0.000008688 0.000009050 2 1 -0.000002547 0.000003515 -0.000000443 3 1 0.000003697 -0.000002188 -0.000002321 4 6 0.000000490 0.000003987 0.000005263 5 1 0.000002809 0.000000689 0.000001203 6 1 -0.000001630 -0.000004258 0.000000211 7 6 -0.000010372 -0.000032525 -0.000012747 8 1 -0.000004404 0.000000179 0.000001882 9 1 0.000000950 0.000000146 0.000000896 10 6 0.000010984 0.000018460 -0.000001680 11 1 -0.000002604 0.000004149 -0.000001811 12 6 0.000004711 0.000012389 0.000015131 13 1 -0.000002739 -0.000000105 -0.000001683 14 6 0.000014749 0.000009105 -0.000012181 15 1 0.000001150 -0.000004009 -0.000001628 16 1 0.000000722 -0.000000845 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032525 RMS 0.000008241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031196 RMS 0.000005198 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 --- 0.00139 0.00299 0.00762 0.01660 0.01793 Eigenvalues --- 0.03062 0.03353 0.03761 0.03780 0.04112 Eigenvalues --- 0.04161 0.04442 0.05088 0.06555 0.07575 Eigenvalues --- 0.07669 0.08428 0.08522 0.08539 0.09845 Eigenvalues --- 0.10190 0.11524 0.11674 0.16383 0.17721 Eigenvalues --- 0.18854 0.31671 0.31863 0.31960 0.32149 Eigenvalues --- 0.32279 0.32279 0.33721 0.34892 0.35293 Eigenvalues --- 0.36311 0.38224 0.42569 0.42814 0.45371 Eigenvalues --- 0.51790 0.77104 Angle between quadratic step and forces= 76.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011369 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11970 0.00000 0.00000 -0.00001 -0.00001 2.11969 R2 2.11797 0.00000 0.00000 0.00000 0.00000 2.11796 R3 2.86181 0.00001 0.00000 0.00002 0.00002 2.86183 R4 2.86674 0.00001 0.00000 0.00003 0.00003 2.86677 R5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 R6 2.11969 0.00000 0.00000 0.00000 0.00000 2.11969 R7 2.86675 0.00001 0.00000 0.00002 0.00002 2.86677 R8 2.12184 0.00000 0.00000 -0.00001 -0.00001 2.12184 R9 2.12513 0.00000 0.00000 -0.00001 -0.00001 2.12512 R10 2.80326 0.00003 0.00000 0.00006 0.00006 2.80332 R11 2.08104 0.00000 0.00000 -0.00001 -0.00001 2.08103 R12 2.52591 0.00001 0.00000 0.00000 0.00000 2.52591 R13 2.08103 0.00000 0.00000 -0.00001 -0.00001 2.08103 R14 2.80335 -0.00001 0.00000 -0.00003 -0.00003 2.80332 R15 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 R16 2.12184 0.00000 0.00000 -0.00001 -0.00001 2.12184 A1 1.87551 0.00000 0.00000 0.00003 0.00003 1.87554 A2 1.90726 0.00000 0.00000 -0.00002 -0.00002 1.90725 A3 1.90978 0.00000 0.00000 0.00004 0.00004 1.90982 A4 1.91479 0.00001 0.00000 0.00000 0.00000 1.91479 A5 1.91138 0.00000 0.00000 -0.00005 -0.00005 1.91133 A6 1.94382 -0.00001 0.00000 0.00000 0.00000 1.94382 A7 1.91481 0.00000 0.00000 -0.00002 -0.00002 1.91479 A8 1.90731 -0.00001 0.00000 -0.00007 -0.00007 1.90725 A9 1.94371 0.00001 0.00000 0.00011 0.00011 1.94382 A10 1.87553 0.00000 0.00000 0.00001 0.00001 1.87554 A11 1.91138 0.00000 0.00000 -0.00005 -0.00005 1.91133 A12 1.90981 0.00000 0.00000 0.00001 0.00001 1.90982 A13 1.90889 0.00000 0.00000 -0.00004 -0.00004 1.90885 A14 1.91293 0.00000 0.00000 0.00002 0.00002 1.91296 A15 1.96319 -0.00001 0.00000 -0.00004 -0.00004 1.96316 A16 1.86908 0.00000 0.00000 0.00003 0.00003 1.86911 A17 1.91315 0.00001 0.00000 0.00002 0.00002 1.91318 A18 1.89419 0.00000 0.00000 0.00000 0.00000 1.89419 A19 2.01526 0.00000 0.00000 -0.00002 -0.00002 2.01524 A20 2.15190 0.00001 0.00000 0.00006 0.00006 2.15196 A21 2.11592 -0.00001 0.00000 -0.00004 -0.00004 2.11588 A22 2.11587 0.00000 0.00000 0.00001 0.00001 2.11588 A23 2.15198 0.00000 0.00000 -0.00001 -0.00001 2.15196 A24 2.01524 0.00000 0.00000 0.00000 0.00000 2.01524 A25 1.96312 0.00000 0.00000 0.00004 0.00004 1.96316 A26 1.91299 0.00000 0.00000 -0.00003 -0.00003 1.91296 A27 1.90885 0.00000 0.00000 0.00000 0.00000 1.90885 A28 1.89422 0.00000 0.00000 -0.00003 -0.00003 1.89419 A29 1.91317 0.00000 0.00000 0.00001 0.00001 1.91318 A30 1.86909 0.00000 0.00000 0.00002 0.00002 1.86911 D1 -1.03510 0.00000 0.00000 0.00017 0.00017 -1.03493 D2 -3.08726 0.00000 0.00000 0.00021 0.00021 -3.08704 D3 1.08392 0.00000 0.00000 0.00017 0.00017 1.08409 D4 1.01698 0.00000 0.00000 0.00020 0.00020 1.01718 D5 -1.03517 0.00000 0.00000 0.00024 0.00024 -1.03493 D6 3.13600 0.00000 0.00000 0.00020 0.00020 3.13620 D7 3.13606 0.00000 0.00000 0.00014 0.00014 3.13620 D8 1.08391 0.00000 0.00000 0.00017 0.00017 1.08409 D9 -1.02810 0.00000 0.00000 0.00013 0.00013 -1.02797 D10 0.78123 0.00000 0.00000 -0.00004 -0.00004 0.78118 D11 2.82540 0.00000 0.00000 -0.00002 -0.00002 2.82539 D12 -1.34892 0.00000 0.00000 -0.00002 -0.00002 -1.34894 D13 -1.27035 0.00000 0.00000 -0.00007 -0.00007 -1.27042 D14 0.77383 0.00000 0.00000 -0.00005 -0.00005 0.77378 D15 2.88269 0.00000 0.00000 -0.00005 -0.00005 2.88264 D16 2.89177 0.00000 0.00000 -0.00004 -0.00004 2.89173 D17 -1.34724 0.00000 0.00000 -0.00001 -0.00001 -1.34725 D18 0.76162 0.00000 0.00000 -0.00002 -0.00002 0.76161 D19 0.76187 0.00000 0.00000 -0.00026 -0.00026 0.76161 D20 -1.34703 0.00000 0.00000 -0.00022 -0.00022 -1.34725 D21 2.89196 0.00000 0.00000 -0.00023 -0.00023 2.89173 D22 2.88288 0.00000 0.00000 -0.00024 -0.00024 2.88264 D23 0.77399 0.00000 0.00000 -0.00021 -0.00021 0.77378 D24 -1.27021 0.00000 0.00000 -0.00021 -0.00021 -1.27042 D25 -1.34868 0.00000 0.00000 -0.00026 -0.00026 -1.34894 D26 2.82561 0.00000 0.00000 -0.00022 -0.00022 2.82539 D27 0.78141 0.00000 0.00000 -0.00022 -0.00022 0.78118 D28 2.88686 0.00000 0.00000 -0.00003 -0.00003 2.88683 D29 -0.26932 0.00000 0.00000 -0.00001 -0.00001 -0.26934 D30 0.75914 0.00000 0.00000 0.00003 0.00003 0.75916 D31 -2.39705 0.00000 0.00000 0.00004 0.00004 -2.39701 D32 -1.27673 0.00000 0.00000 -0.00002 -0.00002 -1.27675 D33 1.85027 0.00000 0.00000 -0.00001 -0.00001 1.85026 D34 -3.13777 0.00000 0.00000 -0.00002 -0.00002 -3.13779 D35 0.01934 0.00000 0.00000 -0.00015 -0.00015 0.01920 D36 -0.01158 0.00000 0.00000 -0.00001 -0.00001 -0.01159 D37 -3.13766 0.00000 0.00000 -0.00013 -0.00013 -3.13779 D38 -0.26964 0.00001 0.00000 0.00030 0.00030 -0.26934 D39 1.85000 0.00000 0.00000 0.00026 0.00026 1.85026 D40 -2.39728 0.00000 0.00000 0.00027 0.00027 -2.39701 D41 2.88665 0.00000 0.00000 0.00018 0.00018 2.88683 D42 -1.27690 0.00000 0.00000 0.00014 0.00014 -1.27675 D43 0.75901 0.00000 0.00000 0.00015 0.00015 0.75916 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-6.417023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1217 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1208 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,7) 1.517 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1208 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1217 -DE/DX = 0.0 ! ! R7 R(4,14) 1.517 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1228 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1246 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4834 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1012 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3367 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1012 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4835 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1246 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1228 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4589 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2781 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4225 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7096 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.514 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3728 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.7105 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2809 -DE/DX = 0.0 ! ! A9 A(1,4,14) 111.3664 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.46 -DE/DX = 0.0 ! ! A11 A(5,4,14) 109.5141 -DE/DX = 0.0 ! ! A12 A(6,4,14) 109.4242 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.3712 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.603 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.4827 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0903 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6156 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.5291 -DE/DX = 0.0 ! ! A19 A(7,10,11) 115.4662 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.295 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.2334 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.2306 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.2992 -DE/DX = 0.0 ! ! A24 A(13,12,14) 115.4648 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.4785 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.6063 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.369 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.5309 -DE/DX = 0.0 ! ! A29 A(12,14,16) 109.6166 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.0909 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.3071 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -176.8867 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 62.1039 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 58.2688 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -59.3107 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) 179.6798 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 179.6833 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 62.1037 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -58.9057 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 44.761 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 161.8836 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -77.2873 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -72.7855 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 44.337 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 165.1662 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 165.6861 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -77.1913 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 43.6378 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 43.6518 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -77.1791 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 165.6969 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) 165.1771 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 44.3462 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) -72.7778 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) -77.2738 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 161.8953 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 44.7713 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 165.405 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -15.4311 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 43.4953 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -137.3408 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -73.1514 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 106.0125 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7809 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 1.1084 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.6636 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.7744 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -15.4492 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 105.997 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -137.3539 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 165.393 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -73.1608 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 43.4883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RAM1|ZDO|C6H10|AM5713|04-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Optf req_final_structure_am1_qst2_cyclohexene_forceconstantonce||0,1|C,-1.1 956031083,-0.7174862101,0.3331867764|H,-1.2135617445,-0.6518766111,1.4 528188332|H,-2.1109474215,-1.2803373842,0.0146099779|C,-1.2263997924,0 .6797463527,-0.2500932056|H,-2.1539081494,1.2102342793,0.0882189426|H, -1.2659545961,0.6131807618,-1.3691076634|C,0.0433463314,-1.4735763217, -0.1080181914|H,0.1713239466,-2.3857777671,0.5340548749|H,-0.089196082 2,-1.83024422,-1.1662638068|C,1.2695752911,-0.6414542745,-0.041098908| H,2.2204007677,-1.1933764618,-0.1046244947|C,1.2473795581,0.69029301,0 .0711539266|H,2.179402009,1.2752587267,0.1144006345|C,-0.0055823795,1. 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 17:07:22 2016.