Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12968. 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 13-Dec-2017 ****************************************** %chk=H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 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=3900000,71=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=3900000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52632 -1.16099 0. C -1.86995 -0.77227 0.00001 H -0.26557 -2.21736 -0.00001 H -2.65443 -1.52624 0.00003 C -2.20513 0.58573 -0.00001 H -2.79854 0.75742 -0.87367 H -2.79857 0.75743 0.87363 C -1.19667 1.555 0. H -1.34472 2.15476 0.87365 H -1.3447 2.15476 -0.87365 C 0.14699 1.16627 0.00001 H 0.59238 1.59432 0.87368 H 0.59241 1.59436 -0.87363 C 0.48216 -0.19171 -0.00001 H 1.07561 -0.3634 0.87362 H 1.07557 -0.36338 -0.87368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3988 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3988 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3987 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.3988 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3987 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0006 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 119.9994 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.0006 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0001 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 119.9993 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 106.7792 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 106.7789 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4712 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 106.7781 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 106.7783 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 106.778 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 106.7783 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 119.9999 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 106.7793 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 106.7791 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 106.7791 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 106.7794 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 119.9999 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 106.7782 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.778 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 120.0001 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 106.7792 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 106.779 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 106.7781 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 106.7783 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 121.4831 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -121.4808 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) -179.9992 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -58.5173 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 58.5188 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 121.4799 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -121.484 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -0.002 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -58.5194 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 58.5167 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) 179.9987 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -121.4816 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 121.4832 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) 0.0009 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 117.036 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 0.0008 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -121.4815 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 0.0007 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -117.0345 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 121.4832 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -121.4807 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 121.483 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) 0.0012 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 0.0011 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -117.0351 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 121.4831 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 117.0373 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 0.0011 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -121.4807 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0023 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -121.4847 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 121.4801 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 121.4801 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -0.0024 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -117.0376 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -121.4848 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 117.0328 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.0024 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 -0.526316 -1.160991 0.000000 2 6 0 -1.869949 -0.772269 0.000012 3 1 0 -0.265575 -2.217356 -0.000005 4 1 0 -2.654434 -1.526244 0.000027 5 6 0 -2.205129 0.585734 -0.000010 6 1 0 -2.798539 0.757417 -0.873675 7 1 0 -2.798573 0.757433 0.873628 8 6 0 -1.196671 1.554995 -0.000002 9 1 0 -1.344724 2.154759 0.873648 10 1 0 -1.344705 2.154759 -0.873655 11 6 0 0.146989 1.166265 0.000009 12 1 0 0.592380 1.594324 0.873675 13 1 0 0.592408 1.594356 -0.873627 14 6 0 0.482160 -0.191715 -0.000014 15 1 0 1.075614 -0.363396 0.873621 16 1 0 1.075570 -0.363381 -0.873682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398733 0.000000 3 H 1.088068 2.159234 0.000000 4 H 2.159235 1.088069 2.486822 0.000000 5 C 2.422697 1.398756 3.408692 2.159242 0.000000 6 H 3.099450 1.991368 4.003558 2.449332 1.070000 7 H 3.099472 1.991365 4.003584 2.449313 1.070000 8 C 2.797491 2.422697 3.885559 3.408681 1.398733 9 H 3.525230 3.099450 4.587288 4.003540 1.991334 10 H 3.525228 3.099463 4.587284 4.003560 1.991337 11 C 2.422697 2.797490 3.408680 3.885560 2.422700 12 H 3.099443 3.525211 4.003537 4.587265 3.099457 13 H 3.099468 3.525246 4.003560 4.587308 3.099474 14 C 1.398757 2.422697 2.159243 3.408693 2.797490 15 H 1.991369 3.099469 2.449321 4.003578 3.525245 16 H 1.991366 3.099453 2.449327 4.003566 3.525210 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.991335 1.991338 0.000000 9 H 2.668197 2.016481 1.070000 0.000000 10 H 2.016482 2.668193 1.070000 1.747303 0.000000 11 C 3.099454 3.099466 1.398761 1.991374 1.991371 12 H 3.905378 3.492700 1.991372 2.016546 2.668248 13 H 3.492705 3.905393 1.991375 2.668240 2.016546 14 C 3.525212 3.525244 2.422699 3.099472 3.099455 15 H 4.395261 4.033061 3.099471 3.492727 3.905384 16 H 4.032978 4.395259 3.099446 3.905383 3.492673 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.398731 1.991335 1.991332 0.000000 15 H 1.991333 2.016478 2.668175 1.070000 0.000000 16 H 1.991336 2.668209 2.016477 1.070000 1.747303 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 0.699353 1.269579 -0.000002 2 6 0 -0.699380 1.269565 -0.000014 3 1 0 1.243388 2.211874 0.000003 4 1 0 -1.243434 2.211849 -0.000029 5 6 0 -1.398746 0.058200 0.000008 6 1 0 -2.016492 0.058188 0.873673 7 1 0 -2.016529 0.058183 -0.873630 8 6 0 -0.699368 -1.153132 0.000000 9 1 0 -1.008264 -1.688127 -0.873650 10 1 0 -1.008246 -1.688133 0.873653 11 6 0 0.699393 -1.153117 -0.000011 12 1 0 1.008282 -1.688089 -0.873677 13 1 0 1.008301 -1.688127 0.873626 14 6 0 1.398744 0.058228 0.000012 15 1 0 2.016532 0.058226 -0.873623 16 1 0 2.016486 0.058224 0.873680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1494738 5.0439708 2.7166720 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 150.9114984139 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=895192. 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(RPM6) = 0.960644557214E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0044 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=1.61D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.85D-04 Max=1.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.55D-06 Max=4.20D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.75D-07 Max=5.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.47D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=2.16D-08 Max=9.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -- -1.17579 -1.03162 -0.98224 -0.80883 -0.79369 Alpha occ. eigenvalues -- -0.65343 -0.63403 -0.58298 -0.55535 -0.54365 Alpha occ. eigenvalues -- -0.49016 -0.48450 -0.48043 -0.41622 -0.40918 Alpha occ. eigenvalues -- -0.39281 -0.32459 Alpha virt. eigenvalues -- 0.04910 0.15978 0.16110 0.18776 0.19047 Alpha virt. eigenvalues -- 0.19821 0.19824 0.21379 0.22661 0.22889 Alpha virt. eigenvalues -- 0.22958 0.23882 0.24247 0.24621 0.25745 Alpha virt. eigenvalues -- 0.25950 0.26484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156870 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867103 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867103 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.273764 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853462 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853463 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.261817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866760 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866760 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.261818 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866759 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.866760 0.000000 0.000000 0.000000 14 C 0.000000 4.273764 0.000000 0.000000 15 H 0.000000 0.000000 0.853463 0.000000 16 H 0.000000 0.000000 0.000000 0.853463 Mulliken charges: 1 1 C -0.156870 2 C -0.156870 3 H 0.132897 4 H 0.132897 5 C -0.273764 6 H 0.146538 7 H 0.146537 8 C -0.261817 9 H 0.133240 10 H 0.133240 11 C -0.261818 12 H 0.133241 13 H 0.133240 14 C -0.273764 15 H 0.146537 16 H 0.146537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023974 2 C -0.023974 5 C 0.019311 8 C 0.004663 11 C 0.004663 14 C 0.019310 APT charges: 1 1 C -0.156870 2 C -0.156870 3 H 0.132897 4 H 0.132897 5 C -0.273764 6 H 0.146538 7 H 0.146537 8 C -0.261817 9 H 0.133240 10 H 0.133240 11 C -0.261818 12 H 0.133241 13 H 0.133240 14 C -0.273764 15 H 0.146537 16 H 0.146537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023974 2 C -0.023974 5 C 0.019311 8 C 0.004663 11 C 0.004663 14 C 0.019310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5683 Z= 0.0000 Tot= 0.5683 N-N= 1.509114984139D+02 E-N=-2.585105513330D+02 KE=-2.160136513341D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.785 0.000 22.241 0.000 0.000 19.971 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 -0.128824390 -0.048944702 0.000001600 2 6 0.082792227 -0.110167829 -0.000000097 3 1 0.000097400 0.000312365 0.000000521 4 1 0.000084797 0.000316319 0.000000060 5 6 -0.094215897 -0.022559735 -0.000000699 6 1 -0.029928127 0.004403161 -0.023769183 7 1 -0.029928984 0.004404399 0.023767829 8 6 -0.023777303 0.095550643 -0.000000419 9 1 -0.007545417 0.029947826 0.022683566 10 1 -0.007545646 0.029947680 -0.022683717 11 6 0.071120621 0.068097643 0.000002923 12 1 0.022369520 0.021292610 0.022684572 13 1 0.022370005 0.021293964 -0.022682864 14 6 0.067617446 -0.069381726 -0.000002307 15 1 0.027657497 -0.012256666 0.023767670 16 1 0.027656253 -0.012255951 -0.023769455 ------------------------------------------------------------------- Cartesian Forces: Max 0.128824390 RMS 0.042802580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156961250 RMS 0.035689714 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00142 -0.00131 0.00410 0.01928 0.01963 Eigenvalues --- 0.03137 0.03250 0.03409 0.03706 0.03720 Eigenvalues --- 0.03738 0.03969 0.04295 0.08751 0.10045 Eigenvalues --- 0.10149 0.10497 0.10534 0.10846 0.10854 Eigenvalues --- 0.11072 0.12310 0.13631 0.16480 0.18007 Eigenvalues --- 0.18287 0.26700 0.27720 0.29070 0.29131 Eigenvalues --- 0.29151 0.29241 0.29770 0.29780 0.31040 Eigenvalues --- 0.31503 0.51681 0.60422 0.61041 0.68714 Eigenvalues --- 0.69286 0.80002 RFO step: Lambda=-1.32658376D-01 EMin=-1.41761499D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.07903814 RMS(Int)= 0.00350969 Iteration 2 RMS(Cart)= 0.00367219 RMS(Int)= 0.00066451 Iteration 3 RMS(Cart)= 0.00001074 RMS(Int)= 0.00066445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64322 -0.03995 0.00000 -0.07408 -0.07400 2.56922 R2 2.05615 -0.00028 0.00000 0.00148 0.00148 2.05763 R3 2.64327 0.10653 0.00000 0.08769 0.08727 2.73054 R4 2.05615 -0.00028 0.00000 0.00148 0.00148 2.05764 R5 2.64327 0.10653 0.00000 0.08769 0.08819 2.73146 R6 2.02201 0.03671 0.00000 0.04220 0.04220 2.06420 R7 2.02201 0.03671 0.00000 0.04188 0.04188 2.06389 R8 2.64322 0.15696 0.00000 0.11923 0.11966 2.76288 R9 2.02201 0.03635 0.00000 0.03922 0.03922 2.06123 R10 2.02201 0.03635 0.00000 0.03963 0.03963 2.06163 R11 2.64328 0.15453 0.00000 0.12044 0.12036 2.76364 R12 2.02201 0.03635 0.00000 0.04001 0.04001 2.06202 R13 2.02201 0.03635 0.00000 0.03884 0.03884 2.06085 R14 2.64322 0.15696 0.00000 0.11923 0.11872 2.76194 R15 2.02201 0.03671 0.00000 0.04142 0.04142 2.06342 R16 2.02201 0.03671 0.00000 0.04266 0.04266 2.06467 A1 2.09441 -0.01534 0.00000 -0.00188 -0.00090 2.09350 A2 2.09439 0.03102 0.00000 0.03562 0.03363 2.12803 A3 2.09439 -0.01568 0.00000 -0.03374 -0.03276 2.06163 A4 2.09441 -0.01534 0.00000 -0.00188 -0.00136 2.09305 A5 2.09440 0.03102 0.00000 0.03562 0.03456 2.12896 A6 2.09438 -0.01568 0.00000 -0.03374 -0.03322 2.06117 A7 1.86365 0.00065 0.00000 0.00455 0.00439 1.86803 A8 1.86364 0.00065 0.00000 0.00729 0.00800 1.87164 A9 2.09440 -0.00855 0.00000 -0.02186 -0.02242 2.07197 A10 1.91063 -0.00777 0.00000 -0.01805 -0.01819 1.89244 A11 1.86363 0.00713 0.00000 0.01333 0.01388 1.87751 A12 1.86363 0.00713 0.00000 0.01306 0.01288 1.87651 A13 1.86363 0.00775 0.00000 0.00748 0.00794 1.87157 A14 1.86363 0.00775 0.00000 0.00670 0.00706 1.87069 A15 2.09439 -0.02247 0.00000 -0.01376 -0.01504 2.07936 A16 1.91063 -0.00930 0.00000 -0.01656 -0.01675 1.89388 A17 1.86365 0.00795 0.00000 0.00635 0.00635 1.87000 A18 1.86365 0.00795 0.00000 0.00796 0.00878 1.87243 A19 1.86365 0.00795 0.00000 0.00650 0.00668 1.87033 A20 1.86365 0.00795 0.00000 0.00781 0.00887 1.87252 A21 2.09439 -0.02247 0.00000 -0.01376 -0.01576 2.07863 A22 1.91063 -0.00930 0.00000 -0.01656 -0.01685 1.89378 A23 1.86363 0.00775 0.00000 0.00662 0.00721 1.87084 A24 1.86363 0.00775 0.00000 0.00756 0.00822 1.87185 A25 2.09440 -0.00855 0.00000 -0.02186 -0.02446 2.06993 A26 1.86365 0.00065 0.00000 0.00958 0.01091 1.87456 A27 1.86364 0.00065 0.00000 0.00226 0.00271 1.86635 A28 1.86363 0.00713 0.00000 0.01033 0.01060 1.87423 A29 1.86363 0.00713 0.00000 0.01606 0.01728 1.88091 A30 1.91063 -0.00777 0.00000 -0.01805 -0.01842 1.89221 D1 0.00001 0.00000 0.00000 0.00413 0.00424 0.00425 D2 -3.14157 0.00000 0.00000 0.00876 0.00956 -3.13201 D3 -3.14159 0.00000 0.00000 -0.00288 -0.00342 3.13818 D4 0.00002 0.00000 0.00000 0.00175 0.00191 0.00193 D5 0.00002 0.00000 0.00000 0.09481 0.09584 0.09586 D6 2.12028 0.00417 0.00000 0.10159 0.10208 2.22236 D7 -2.12024 -0.00417 0.00000 0.08657 0.08750 -2.03274 D8 -3.14158 0.00000 0.00000 0.08781 0.08832 -3.05326 D9 -1.02132 0.00417 0.00000 0.09458 0.09457 -0.92675 D10 1.02135 -0.00417 0.00000 0.07957 0.07999 1.10133 D11 2.12022 0.00417 0.00000 -0.03014 -0.03088 2.08934 D12 -2.12030 -0.00417 0.00000 -0.04516 -0.04580 -2.16610 D13 -0.00003 0.00000 0.00000 -0.03665 -0.03751 -0.03754 D14 -1.02136 0.00417 0.00000 -0.02551 -0.02565 -1.04701 D15 1.02131 -0.00417 0.00000 -0.04053 -0.04057 0.98074 D16 3.14157 0.00000 0.00000 -0.03202 -0.03227 3.10930 D17 -2.12025 -0.00155 0.00000 -0.03035 -0.03061 -2.15086 D18 2.12028 0.00155 0.00000 -0.01821 -0.01866 2.10163 D19 0.00002 0.00000 0.00000 -0.02503 -0.02590 -0.02588 D20 2.04266 -0.00253 0.00000 -0.03253 -0.03244 2.01022 D21 0.00001 0.00057 0.00000 -0.02039 -0.02049 -0.02048 D22 -2.12025 -0.00098 0.00000 -0.02721 -0.02774 -2.14799 D23 0.00001 -0.00057 0.00000 -0.02468 -0.02477 -0.02475 D24 -2.04264 0.00253 0.00000 -0.01254 -0.01282 -2.05545 D25 2.12028 0.00098 0.00000 -0.01935 -0.02006 2.10022 D26 -2.12024 -0.00145 0.00000 0.11676 0.11719 -2.00305 D27 2.12028 0.00145 0.00000 0.12883 0.12898 2.24925 D28 0.00002 0.00000 0.00000 0.12159 0.12147 0.12150 D29 0.00002 0.00000 0.00000 0.12263 0.12269 0.12271 D30 -2.04265 0.00291 0.00000 0.13471 0.13448 -1.90817 D31 2.12028 0.00145 0.00000 0.12747 0.12698 2.24726 D32 2.04269 -0.00291 0.00000 0.11056 0.11081 2.15349 D33 0.00002 0.00000 0.00000 0.12263 0.12259 0.12261 D34 -2.12024 -0.00145 0.00000 0.11539 0.11509 -2.00515 D35 -0.00004 0.00000 0.00000 -0.15648 -0.15555 -0.15559 D36 -2.12031 -0.00098 0.00000 -0.16289 -0.16195 -2.28226 D37 2.12023 0.00098 0.00000 -0.15504 -0.15457 1.96566 D38 2.12023 0.00155 0.00000 -0.15171 -0.15153 1.96870 D39 -0.00004 0.00057 0.00000 -0.15811 -0.15793 -0.15797 D40 -2.04269 0.00253 0.00000 -0.15026 -0.15055 -2.19324 D41 -2.12031 -0.00155 0.00000 -0.16385 -0.16338 -2.28369 D42 2.04261 -0.00253 0.00000 -0.17025 -0.16978 1.87283 D43 -0.00004 -0.00057 0.00000 -0.16240 -0.16240 -0.16244 Item Value Threshold Converged? Maximum Force 0.156961 0.000450 NO RMS Force 0.035690 0.000300 NO Maximum Displacement 0.241478 0.001800 NO RMS Displacement 0.079305 0.001200 NO Predicted change in Energy=-6.729456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553310 -1.186865 0.016432 2 6 0 -1.859258 -0.809073 0.031215 3 1 0 -0.292923 -2.243879 0.039240 4 1 0 -2.642738 -1.564234 0.069853 5 6 0 -2.254676 0.580617 -0.009526 6 1 0 -2.859518 0.714896 -0.909149 7 1 0 -2.887072 0.762844 0.862073 8 6 0 -1.213652 1.607142 -0.020216 9 1 0 -1.397068 2.262277 0.832371 10 1 0 -1.341499 2.186299 -0.935883 11 6 0 0.189318 1.199244 0.043547 12 1 0 0.589697 1.569684 0.988601 13 1 0 0.709979 1.700454 -0.773159 14 6 0 0.520746 -0.221866 -0.038593 15 1 0 1.203398 -0.445740 0.783689 16 1 0 1.049084 -0.387111 -0.980545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359575 0.000000 3 H 1.088853 2.124179 0.000000 4 H 2.123904 1.088854 2.446320 0.000000 5 C 2.453429 1.445425 3.439278 2.181119 0.000000 6 H 3.129215 2.051167 4.030037 2.489954 1.092330 7 H 3.156409 2.053692 4.055496 2.470345 1.092161 8 C 2.871214 2.501509 3.960005 3.479659 1.462054 9 H 3.643387 3.207594 4.706765 4.095768 2.066946 10 H 3.592546 3.189923 4.655841 4.095269 2.066457 11 C 2.499149 2.868824 3.476733 3.957024 2.521631 12 H 3.138493 3.545765 4.027849 4.595016 3.172534 13 H 3.248994 3.680451 4.150129 4.754951 3.259808 14 C 1.444938 2.452366 2.180975 3.438217 2.889254 15 H 2.055231 3.174601 2.454891 4.068581 3.693356 16 H 2.049692 3.108080 2.507695 4.014785 3.576900 6 7 8 9 10 6 H 0.000000 7 H 1.772086 0.000000 8 C 2.072482 2.071620 0.000000 9 H 2.750644 2.114070 1.090756 0.000000 10 H 2.114267 2.765442 1.090969 1.770758 0.000000 11 C 3.230731 3.213192 1.462453 2.066133 2.068082 12 H 4.028548 3.571403 2.066684 2.109818 2.795241 13 H 3.705553 4.061018 2.067845 2.707955 2.114494 14 C 3.614080 3.659791 2.520663 3.256925 3.173696 15 H 4.551929 4.266001 3.271501 3.754751 4.044881 16 H 4.061611 4.495661 3.165320 4.036036 3.512738 11 12 13 14 15 11 C 0.000000 12 H 1.091172 0.000000 13 H 1.090553 1.770696 0.000000 14 C 1.461556 2.066285 2.066570 0.000000 15 H 2.069333 2.116732 2.696921 1.091916 0.000000 16 H 2.074725 2.813827 2.125072 1.092575 1.771939 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 0.691669 1.294645 -0.008110 2 6 0 -0.667792 1.306522 -0.021143 3 1 0 1.243678 2.233015 -0.026750 4 1 0 -1.202393 2.254526 -0.054212 5 6 0 -1.444381 0.087954 0.014259 6 1 0 -2.061233 0.127756 0.914867 7 1 0 -2.103559 0.098864 -0.856477 8 6 0 -0.740716 -1.193626 0.017445 9 1 0 -1.105035 -1.764436 -0.837655 10 1 0 -1.027847 -1.716691 0.930776 11 6 0 0.720227 -1.204020 -0.048187 12 1 0 0.996651 -1.668664 -0.996002 13 1 0 1.076659 -1.837502 0.764809 14 6 0 1.444649 0.062334 0.039605 15 1 0 2.161797 0.085706 -0.783458 16 1 0 1.999350 0.064571 0.980892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8556183 4.7974112 2.5703489 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 148.3027378784 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001371 -0.000399 0.004356 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.266874073334E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0012 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 -0.059282773 -0.020742580 0.002432108 2 6 0.039044293 -0.048814319 0.000798677 3 1 0.002059459 0.000250607 0.000125148 4 1 -0.001649088 0.001336183 0.000041950 5 6 -0.043782960 -0.011900461 0.000632928 6 1 -0.014909581 0.001741294 -0.010221807 7 1 -0.015247874 0.002104673 0.009655489 8 6 -0.010376924 0.041349362 -0.003811198 9 1 -0.004127817 0.015655300 0.008321438 10 1 -0.003544921 0.014426602 -0.010115010 11 6 0.030815807 0.029393303 0.006295477 12 1 0.010412791 0.009657584 0.010991131 13 1 0.012111385 0.011487794 -0.007429388 14 6 0.031008440 -0.033286200 -0.004521591 15 1 0.014863881 -0.006725831 0.008316843 16 1 0.012605882 -0.005933310 -0.011512193 ------------------------------------------------------------------- Cartesian Forces: Max 0.059282773 RMS 0.019543838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072599012 RMS 0.016424239 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.94D-02 DEPred=-6.73D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-01 DXNew= 5.0454D-01 2.1450D+00 Trust test= 1.03D+00 RLast= 7.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00141 -0.00131 0.00410 0.01928 0.01962 Eigenvalues --- 0.03136 0.03250 0.03410 0.03706 0.03719 Eigenvalues --- 0.03741 0.03967 0.04293 0.08751 0.10045 Eigenvalues --- 0.10149 0.10501 0.10533 0.10846 0.10853 Eigenvalues --- 0.11071 0.12309 0.13630 0.16455 0.17958 Eigenvalues --- 0.18205 0.26699 0.27713 0.29069 0.29131 Eigenvalues --- 0.29151 0.29241 0.29779 0.29895 0.31060 Eigenvalues --- 0.31494 0.52669 0.60357 0.60863 0.68672 Eigenvalues --- 0.69248 0.69813 RFO step: Lambda=-2.20390278D-02 EMin=-1.41427693D-03 Quartic linear search produced a step of 1.14133. Iteration 1 RMS(Cart)= 0.10909273 RMS(Int)= 0.09652352 Iteration 2 RMS(Cart)= 0.08231734 RMS(Int)= 0.01291036 Iteration 3 RMS(Cart)= 0.01105082 RMS(Int)= 0.00571828 Iteration 4 RMS(Cart)= 0.00015919 RMS(Int)= 0.00571622 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00571622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56922 -0.01522 -0.08446 0.02291 -0.05739 2.51183 R2 2.05763 0.00025 0.00169 0.00285 0.00454 2.06218 R3 2.73054 0.04826 0.09960 -0.02206 0.07520 2.80574 R4 2.05764 0.00026 0.00169 0.00305 0.00474 2.06237 R5 2.73146 0.04785 0.10066 -0.02042 0.08710 2.81856 R6 2.06420 0.01689 0.04816 -0.00894 0.03923 2.10343 R7 2.06389 0.01689 0.04780 -0.00943 0.03837 2.10225 R8 2.76288 0.07247 0.13657 -0.03178 0.10746 2.87035 R9 2.06123 0.01660 0.04477 -0.00771 0.03705 2.09828 R10 2.06163 0.01656 0.04523 -0.00784 0.03739 2.09902 R11 2.76364 0.07221 0.13737 -0.03343 0.09960 2.86324 R12 2.06202 0.01662 0.04566 -0.00730 0.03837 2.10038 R13 2.06085 0.01663 0.04433 -0.00798 0.03635 2.09720 R14 2.76194 0.07260 0.13550 -0.03404 0.09500 2.85694 R15 2.06342 0.01693 0.04727 -0.00971 0.03756 2.10098 R16 2.06467 0.01692 0.04869 -0.00869 0.04000 2.10467 A1 2.09350 -0.00496 -0.00103 0.02894 0.03488 2.12838 A2 2.12803 0.01413 0.03839 -0.00620 0.01804 2.14607 A3 2.06163 -0.00918 -0.03739 -0.02280 -0.05320 2.00843 A4 2.09305 -0.00493 -0.00155 0.02790 0.02875 2.12180 A5 2.12896 0.01419 0.03945 -0.00314 0.03134 2.16030 A6 2.06117 -0.00926 -0.03791 -0.02479 -0.06024 2.00093 A7 1.86803 0.00062 0.00501 0.00806 0.01459 1.88262 A8 1.87164 0.00117 0.00912 0.01147 0.02340 1.89504 A9 2.07197 -0.00544 -0.02559 -0.01098 -0.04202 2.02995 A10 1.89244 -0.00474 -0.02076 -0.02975 -0.05138 1.84106 A11 1.87751 0.00415 0.01585 0.00815 0.02669 1.90420 A12 1.87651 0.00387 0.01470 0.00967 0.02525 1.90176 A13 1.87157 0.00338 0.00906 0.00523 0.02007 1.89164 A14 1.87069 0.00331 0.00806 0.00771 0.02138 1.89207 A15 2.07936 -0.00870 -0.01716 0.00471 -0.03103 2.04833 A16 1.89388 -0.00502 -0.01912 -0.03287 -0.05455 1.83933 A17 1.87000 0.00311 0.00725 0.00285 0.01521 1.88521 A18 1.87243 0.00370 0.01002 0.00754 0.02387 1.89630 A19 1.87033 0.00335 0.00763 0.00732 0.02008 1.89041 A20 1.87252 0.00345 0.01013 0.00529 0.02557 1.89810 A21 2.07863 -0.00866 -0.01799 0.00129 -0.04149 2.03714 A22 1.89378 -0.00500 -0.01923 -0.03269 -0.05542 1.83837 A23 1.87084 0.00325 0.00823 0.00834 0.02414 1.89498 A24 1.87185 0.00338 0.00938 0.00585 0.02293 1.89477 A25 2.06993 -0.00565 -0.02792 -0.01778 -0.06933 2.00060 A26 1.87456 0.00104 0.01245 0.01592 0.03880 1.91336 A27 1.86635 0.00095 0.00309 0.00828 0.01702 1.88337 A28 1.87423 0.00379 0.01210 0.00497 0.02381 1.89804 A29 1.88091 0.00427 0.01972 0.01551 0.04249 1.92340 A30 1.89221 -0.00475 -0.02102 -0.02985 -0.05407 1.83814 D1 0.00425 0.00007 0.00483 0.00768 0.01226 0.01651 D2 -3.13201 0.00050 0.01091 0.01507 0.02686 -3.10515 D3 3.13818 -0.00016 -0.00390 -0.00201 -0.00816 3.13002 D4 0.00193 0.00026 0.00218 0.00538 0.00644 0.00836 D5 0.09586 0.00074 0.10938 0.14536 0.25509 0.35095 D6 2.22236 0.00270 0.11651 0.15275 0.26849 2.49085 D7 -2.03274 -0.00182 0.09987 0.13016 0.23366 -1.79908 D8 -3.05326 0.00052 0.10080 0.13606 0.23630 -2.81695 D9 -0.92675 0.00248 0.10793 0.14345 0.24970 -0.67705 D10 1.10133 -0.00204 0.09129 0.12086 0.21487 1.31620 D11 2.08934 0.00181 -0.03525 -0.02820 -0.06493 2.02442 D12 -2.16610 -0.00279 -0.05228 -0.05298 -0.10569 -2.27179 D13 -0.03754 -0.00046 -0.04281 -0.03814 -0.08277 -0.12031 D14 -1.04701 0.00222 -0.02928 -0.02109 -0.05148 -1.09849 D15 0.98074 -0.00239 -0.04630 -0.04587 -0.09225 0.88849 D16 3.10930 -0.00005 -0.03684 -0.03103 -0.06932 3.03997 D17 -2.15086 -0.00159 -0.03493 -0.09330 -0.12719 -2.27805 D18 2.10163 0.00089 -0.02129 -0.06163 -0.08455 2.01708 D19 -0.02588 -0.00071 -0.02956 -0.08169 -0.11224 -0.13812 D20 2.01022 -0.00206 -0.03703 -0.10316 -0.13851 1.87171 D21 -0.02048 0.00043 -0.02339 -0.07149 -0.09587 -0.11635 D22 -2.14799 -0.00118 -0.03166 -0.09155 -0.12356 -2.27155 D23 -0.02475 -0.00063 -0.02827 -0.07756 -0.10531 -0.13007 D24 -2.05545 0.00186 -0.01463 -0.04589 -0.06267 -2.11812 D25 2.10022 0.00025 -0.02289 -0.06595 -0.09036 2.00986 D26 -2.00305 -0.00094 0.13375 0.21306 0.34938 -1.65366 D27 2.24925 0.00147 0.14720 0.24468 0.39088 2.64013 D28 0.12150 0.00015 0.13864 0.23138 0.36873 0.49023 D29 0.12271 0.00008 0.14003 0.22584 0.36685 0.48956 D30 -1.90817 0.00249 0.15348 0.25746 0.40834 -1.49983 D31 2.24726 0.00117 0.14492 0.24416 0.38619 2.63345 D32 2.15349 -0.00234 0.12647 0.19290 0.32297 2.47647 D33 0.12261 0.00006 0.13992 0.22452 0.36447 0.48708 D34 -2.00515 -0.00126 0.13136 0.21122 0.34232 -1.66282 D35 -0.15559 -0.00010 -0.17753 -0.26118 -0.43212 -0.58771 D36 -2.28226 -0.00067 -0.18484 -0.27410 -0.45362 -2.73587 D37 1.96566 0.00074 -0.17641 -0.24972 -0.42499 1.54067 D38 1.96870 0.00103 -0.17294 -0.24336 -0.41488 1.55382 D39 -0.15797 0.00046 -0.18024 -0.25628 -0.43638 -0.59435 D40 -2.19324 0.00187 -0.17182 -0.23191 -0.40775 -2.60099 D41 -2.28369 -0.00146 -0.18647 -0.27420 -0.45564 -2.73933 D42 1.87283 -0.00203 -0.19377 -0.28712 -0.47714 1.39569 D43 -0.16244 -0.00061 -0.18535 -0.26274 -0.44851 -0.61095 Item Value Threshold Converged? Maximum Force 0.072599 0.000450 NO RMS Force 0.016424 0.000300 NO Maximum Displacement 0.732752 0.001800 NO RMS Displacement 0.184233 0.001200 NO Predicted change in Energy=-2.393666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561157 -1.201062 0.060865 2 6 0 -1.836604 -0.831863 0.121774 3 1 0 -0.258254 -2.246482 0.139526 4 1 0 -2.635896 -1.560288 0.268732 5 6 0 -2.299621 0.578276 -0.025714 6 1 0 -2.926274 0.637700 -0.943721 7 1 0 -2.984943 0.816331 0.817639 8 6 0 -1.214871 1.639251 -0.094797 9 1 0 -1.466916 2.445200 0.626193 10 1 0 -1.254870 2.117051 -1.096735 11 6 0 0.209210 1.197736 0.174953 12 1 0 0.433647 1.378992 1.248336 13 1 0 0.900542 1.860834 -0.385403 14 6 0 0.549099 -0.238594 -0.152233 15 1 0 1.429816 -0.544324 0.453526 16 1 0 0.877602 -0.324068 -1.212989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329204 0.000000 3 H 1.091257 2.119588 0.000000 4 H 2.115844 1.091361 2.478052 0.000000 5 C 2.489136 1.491519 3.489089 2.184773 0.000000 6 H 3.159750 2.117138 4.075569 2.526957 1.113087 7 H 3.243042 2.125900 4.156380 2.464031 1.112465 8 C 2.918724 2.557314 4.008609 3.519732 1.518922 9 H 3.799372 3.336203 4.869250 4.187867 2.145644 10 H 3.582060 3.243342 4.643491 4.158672 2.146257 11 C 2.522046 2.882266 3.475978 3.963600 2.591956 12 H 3.009385 3.363191 3.853862 4.361316 3.120112 13 H 3.422123 3.872959 4.299815 4.963704 3.466320 14 C 1.484731 2.473586 2.183703 3.473944 2.966225 15 H 2.132947 3.295791 2.417751 4.194801 3.924106 16 H 2.112310 3.066979 2.610583 4.008542 3.509786 6 7 8 9 10 6 H 0.000000 7 H 1.771366 0.000000 8 C 2.157007 2.154736 0.000000 9 H 2.803822 2.234786 1.110364 0.000000 10 H 2.237294 2.889611 1.110753 1.766671 0.000000 11 C 3.375846 3.280416 1.515159 2.137565 2.146127 12 H 4.079669 3.491252 2.142277 2.266274 2.982478 13 H 4.056143 4.199438 2.146747 2.640013 2.284172 14 C 3.670500 3.813525 2.577051 3.445724 3.113752 15 H 4.724934 4.634011 3.473187 4.166309 4.085801 16 H 3.932808 4.510345 3.079516 4.067948 3.243457 11 12 13 14 15 11 C 0.000000 12 H 1.111475 0.000000 13 H 1.109791 1.766144 0.000000 14 C 1.511827 2.142780 2.141372 0.000000 15 H 2.145287 2.307211 2.601676 1.111790 0.000000 16 H 2.165414 3.025827 2.336497 1.113742 1.769385 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 0.773233 1.259299 -0.027836 2 6 0 -0.550878 1.362436 -0.081466 3 1 0 1.423498 2.133416 -0.090418 4 1 0 -1.044201 2.327935 -0.206014 5 6 0 -1.478820 0.201584 0.044927 6 1 0 -2.082922 0.346280 0.968554 7 1 0 -2.207337 0.237101 -0.795061 8 6 0 -0.835228 -1.173740 0.082283 9 1 0 -1.356896 -1.824497 -0.650715 10 1 0 -1.036531 -1.628335 1.075557 11 6 0 0.652169 -1.254289 -0.194971 12 1 0 0.794572 -1.479886 -1.273954 13 1 0 1.068922 -2.129546 0.345286 14 6 0 1.475838 -0.035816 0.155048 15 1 0 2.405493 -0.045701 -0.454643 16 1 0 1.817522 -0.093616 1.213506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6879569 4.5690303 2.4872604 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 146.3118973503 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999401 -0.003808 -0.001100 0.034367 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.200880552370E-04 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0000 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 0.001618939 -0.008733455 0.000984373 2 6 -0.007131558 -0.002734236 0.000216131 3 1 -0.000536753 0.000530889 0.000801385 4 1 0.000246331 0.000432894 0.000200853 5 6 -0.010640826 -0.004874383 0.002407416 6 1 -0.000707452 0.000096513 0.000206379 7 1 -0.000667133 -0.000616292 -0.000052681 8 6 -0.003853597 0.012600212 -0.006755525 9 1 -0.000303491 0.001587049 -0.000693426 10 1 -0.000054928 0.000243926 -0.000451696 11 6 0.009542442 0.009849528 0.009135537 12 1 0.000288354 -0.000363555 0.000864609 13 1 0.000839357 0.001349841 0.000665406 14 6 0.010460847 -0.009023294 -0.006463461 15 1 0.000811195 -0.000763641 -0.000537858 16 1 0.000088274 0.000418004 -0.000527443 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600212 RMS 0.004602077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016292385 RMS 0.003277270 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.67D-02 DEPred=-2.39D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.88D+00 DXNew= 8.4853D-01 5.6536D+00 Trust test= 1.11D+00 RLast= 1.88D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00157 -0.00133 0.00409 0.01926 0.01960 Eigenvalues --- 0.03133 0.03247 0.03425 0.03704 0.03708 Eigenvalues --- 0.03798 0.03933 0.04280 0.08744 0.10041 Eigenvalues --- 0.10144 0.10515 0.10517 0.10816 0.10906 Eigenvalues --- 0.11064 0.12296 0.13621 0.16111 0.16945 Eigenvalues --- 0.17530 0.26651 0.27652 0.29066 0.29129 Eigenvalues --- 0.29151 0.29241 0.29773 0.30104 0.31049 Eigenvalues --- 0.31389 0.46986 0.55567 0.59886 0.61051 Eigenvalues --- 0.67981 0.68995 RFO step: Lambda=-4.74366233D-03 EMin=-1.56979844D-03 Quartic linear search produced a step of 0.31810. Iteration 1 RMS(Cart)= 0.10223611 RMS(Int)= 0.07010111 Iteration 2 RMS(Cart)= 0.06920768 RMS(Int)= 0.00680169 Iteration 3 RMS(Cart)= 0.00332972 RMS(Int)= 0.00626016 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00626016 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00626016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51183 0.00921 -0.01826 0.04219 0.03034 2.54217 R2 2.06218 -0.00060 0.00144 -0.00618 -0.00474 2.05744 R3 2.80574 0.00985 0.02392 -0.00967 0.01439 2.82012 R4 2.06237 -0.00044 0.00151 -0.00490 -0.00339 2.05898 R5 2.81856 0.00513 0.02771 -0.01068 0.02374 2.84230 R6 2.10343 0.00023 0.01248 -0.01284 -0.00036 2.10307 R7 2.10225 0.00024 0.01220 -0.01378 -0.00158 2.10068 R8 2.87035 0.01439 0.03418 -0.01077 0.02330 2.89365 R9 2.09828 0.00077 0.01179 -0.01284 -0.00106 2.09723 R10 2.09902 0.00051 0.01189 -0.01429 -0.00239 2.09663 R11 2.86324 0.01559 0.03168 -0.01649 0.00876 2.87199 R12 2.10038 0.00083 0.01220 -0.01428 -0.00207 2.09831 R13 2.09720 0.00099 0.01156 -0.01239 -0.00082 2.09638 R14 2.85694 0.01629 0.03022 -0.01349 0.01081 2.86775 R15 2.10098 0.00056 0.01195 -0.01362 -0.00167 2.09931 R16 2.10467 0.00050 0.01272 -0.01461 -0.00189 2.10278 A1 2.12838 -0.00112 0.01109 -0.00894 0.00730 2.13568 A2 2.14607 0.00126 0.00574 -0.01728 -0.02185 2.12422 A3 2.00843 -0.00014 -0.01692 0.02655 0.01472 2.02315 A4 2.12180 -0.00062 0.00915 -0.00866 0.00232 2.12412 A5 2.16030 0.00152 0.00997 -0.01095 -0.00464 2.15566 A6 2.00093 -0.00091 -0.01916 0.01964 0.00232 2.00324 A7 1.88262 -0.00059 0.00464 -0.00069 0.00854 1.89117 A8 1.89504 -0.00024 0.00744 -0.00122 0.00860 1.90364 A9 2.02995 0.00057 -0.01337 0.00063 -0.02336 2.00659 A10 1.84106 -0.00034 -0.01635 0.01069 -0.00704 1.83401 A11 1.90420 0.00020 0.00849 -0.01059 0.00026 1.90446 A12 1.90176 0.00029 0.00803 0.00231 0.01418 1.91594 A13 1.89164 0.00012 0.00638 0.00201 0.01657 1.90821 A14 1.89207 0.00078 0.00680 0.00926 0.02235 1.91442 A15 2.04833 -0.00117 -0.00987 -0.02678 -0.05999 1.98834 A16 1.83933 -0.00060 -0.01735 0.00899 -0.01202 1.82731 A17 1.88521 0.00025 0.00484 0.00293 0.01598 1.90119 A18 1.89630 0.00065 0.00759 0.00714 0.02108 1.91738 A19 1.89041 0.00089 0.00639 0.01617 0.03001 1.92042 A20 1.89810 0.00028 0.00814 -0.00069 0.01820 1.91630 A21 2.03714 -0.00169 -0.01320 -0.03680 -0.07935 1.95779 A22 1.83837 -0.00053 -0.01763 0.01241 -0.01003 1.82834 A23 1.89498 0.00052 0.00768 0.00842 0.02430 1.91928 A24 1.89477 0.00063 0.00729 0.00531 0.02261 1.91738 A25 2.00060 -0.00119 -0.02205 -0.01883 -0.06231 1.93829 A26 1.91336 -0.00003 0.01234 -0.00101 0.01994 1.93330 A27 1.88337 0.00080 0.00541 0.01195 0.02272 1.90609 A28 1.89804 0.00068 0.00757 -0.00155 0.01384 1.91189 A29 1.92340 0.00019 0.01352 -0.00168 0.01656 1.93997 A30 1.83814 -0.00040 -0.01720 0.01394 -0.00644 1.83171 D1 0.01651 -0.00002 0.00390 0.00782 0.01124 0.02775 D2 -3.10515 0.00024 0.00854 0.00535 0.01169 -3.09346 D3 3.13002 0.00008 -0.00260 0.02328 0.02073 -3.13244 D4 0.00836 0.00034 0.00205 0.02081 0.02118 0.02954 D5 0.35095 0.00052 0.08114 0.05797 0.13528 0.48623 D6 2.49085 0.00053 0.08540 0.04166 0.12403 2.61488 D7 -1.79908 0.00048 0.07433 0.06399 0.13978 -1.65930 D8 -2.81695 0.00059 0.07517 0.07197 0.14413 -2.67283 D9 -0.67705 0.00061 0.07943 0.05566 0.13288 -0.54417 D10 1.31620 0.00055 0.06835 0.07800 0.14863 1.46483 D11 2.02442 -0.00005 -0.02065 0.03139 0.01147 2.03588 D12 -2.27179 -0.00086 -0.03362 0.04292 0.01201 -2.25979 D13 -0.12031 -0.00025 -0.02633 0.04546 0.02072 -0.09959 D14 -1.09849 0.00019 -0.01638 0.02935 0.01188 -1.08660 D15 0.88849 -0.00062 -0.02934 0.04087 0.01242 0.90091 D16 3.03997 -0.00001 -0.02205 0.04341 0.02114 3.06111 D17 -2.27805 -0.00057 -0.04046 -0.17338 -0.21109 -2.48914 D18 2.01708 -0.00032 -0.02689 -0.18967 -0.21749 1.79959 D19 -0.13812 -0.00098 -0.03570 -0.18722 -0.21956 -0.35768 D20 1.87171 -0.00036 -0.04406 -0.16441 -0.20596 1.66574 D21 -0.11635 -0.00011 -0.03050 -0.18070 -0.21236 -0.32871 D22 -2.27155 -0.00077 -0.03930 -0.17825 -0.21443 -2.48598 D23 -0.13007 -0.00023 -0.03350 -0.17266 -0.20541 -0.33548 D24 -2.11812 0.00002 -0.01993 -0.18895 -0.21181 -2.32993 D25 2.00986 -0.00064 -0.02874 -0.18650 -0.21388 1.79599 D26 -1.65366 0.00092 0.11114 0.27039 0.38221 -1.27146 D27 2.64013 0.00094 0.12434 0.24778 0.36805 3.00818 D28 0.49023 0.00111 0.11729 0.26828 0.38083 0.87105 D29 0.48956 0.00044 0.11669 0.25621 0.37431 0.86387 D30 -1.49983 0.00046 0.12989 0.23360 0.36015 -1.13968 D31 2.63345 0.00064 0.12285 0.25410 0.37293 3.00638 D32 2.47647 0.00019 0.10274 0.27183 0.37960 2.85606 D33 0.48708 0.00022 0.11594 0.24922 0.36544 0.85252 D34 -1.66282 0.00039 0.10889 0.26972 0.37821 -1.28461 D35 -0.58771 -0.00071 -0.13746 -0.20386 -0.33510 -0.92281 D36 -2.73587 -0.00035 -0.14429 -0.18810 -0.32802 -3.06389 D37 1.54067 -0.00036 -0.13519 -0.20300 -0.33760 1.20307 D38 1.55382 -0.00032 -0.13197 -0.20206 -0.33348 1.22034 D39 -0.59435 0.00004 -0.13881 -0.18630 -0.32639 -0.92074 D40 -2.60099 0.00003 -0.12970 -0.20119 -0.33597 -2.93696 D41 -2.73933 -0.00036 -0.14494 -0.18037 -0.32000 -3.05933 D42 1.39569 0.00000 -0.15177 -0.16461 -0.31292 1.08278 D43 -0.61095 -0.00001 -0.14267 -0.17950 -0.32250 -0.93345 Item Value Threshold Converged? Maximum Force 0.016292 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.724662 0.001800 NO RMS Displacement 0.163125 0.001200 NO Predicted change in Energy=-6.600718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535730 -1.196230 0.055036 2 6 0 -1.822426 -0.823109 0.177181 3 1 0 -0.219127 -2.234280 0.142151 4 1 0 -2.609458 -1.544246 0.395582 5 6 0 -2.296366 0.593618 0.002449 6 1 0 -2.984721 0.627652 -0.871364 7 1 0 -2.923147 0.877234 0.875620 8 6 0 -1.184259 1.627591 -0.194651 9 1 0 -1.458073 2.566259 0.330323 10 1 0 -1.123298 1.911453 -1.265477 11 6 0 0.178715 1.167850 0.295968 12 1 0 0.202540 1.165816 1.406089 13 1 0 0.953224 1.904099 -0.001929 14 6 0 0.543910 -0.206952 -0.232707 15 1 0 1.506862 -0.533437 0.214779 16 1 0 0.731861 -0.178626 -1.329098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345260 0.000000 3 H 1.088749 2.136164 0.000000 4 H 2.130125 1.089567 2.500811 0.000000 5 C 2.511206 1.504083 3.511616 2.196142 0.000000 6 H 3.190974 2.134264 4.106870 2.542265 1.112897 7 H 3.266859 2.142562 4.187030 2.488453 1.111630 8 C 2.908075 2.559579 3.994868 3.527054 1.531251 9 H 3.883660 3.412333 4.961408 4.269214 2.168305 10 H 3.427343 3.169838 4.470575 4.112133 2.172651 11 C 2.481402 2.825348 3.428764 3.890924 2.557718 12 H 2.819512 3.092980 3.651848 4.033967 2.922695 13 H 3.439806 3.895379 4.303643 4.974112 3.503886 14 C 1.492344 2.479355 2.198364 3.482359 2.960300 15 H 2.153368 3.342077 2.424289 4.242465 3.972389 16 H 2.134978 3.034570 2.700864 4.000481 3.396989 6 7 8 9 10 6 H 0.000000 7 H 1.765797 0.000000 8 C 2.167828 2.175373 0.000000 9 H 2.744613 2.301434 1.109805 0.000000 10 H 2.295292 2.982175 1.109487 1.757106 0.000000 11 C 3.414939 3.168913 1.519793 2.153091 2.164785 12 H 3.954118 3.183489 2.167676 2.424076 3.074262 13 H 4.229970 4.104973 2.163894 2.522539 2.430751 14 C 3.681804 3.797938 2.520628 3.466357 2.886838 15 H 4.764677 4.695922 3.475602 4.290955 3.884119 16 H 3.830481 4.397125 2.867213 3.883797 2.795370 11 12 13 14 15 11 C 0.000000 12 H 1.110378 0.000000 13 H 1.109355 1.758153 0.000000 14 C 1.517546 2.164874 2.162714 0.000000 15 H 2.159847 2.451109 2.508995 1.110906 0.000000 16 H 2.181699 3.093373 2.479541 1.112745 1.763540 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 0.856087 1.206344 -0.009578 2 6 0 -0.473685 1.381986 -0.112440 3 1 0 1.560077 2.034338 -0.074386 4 1 0 -0.909293 2.364432 -0.291887 5 6 0 -1.472293 0.266657 0.032780 6 1 0 -2.108280 0.479105 0.920995 7 1 0 -2.168780 0.287678 -0.833352 8 6 0 -0.863847 -1.131357 0.174485 9 1 0 -1.494962 -1.863687 -0.370542 10 1 0 -0.910763 -1.453683 1.235082 11 6 0 0.564396 -1.236364 -0.334304 12 1 0 0.576082 -1.204712 -1.444170 13 1 0 0.983273 -2.230477 -0.075555 14 6 0 1.453518 -0.140972 0.224735 15 1 0 2.462254 -0.210057 -0.235472 16 1 0 1.625333 -0.280700 1.315220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7165290 4.5512862 2.5424216 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 146.4480363053 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 -0.005428 -0.002473 0.026496 Ang= -3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.386666060223E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9998 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 -0.013735624 -0.000911505 0.000481658 2 6 0.008529582 -0.001676114 -0.002679857 3 1 -0.001031060 0.001122765 0.000887091 4 1 0.000851503 0.000725853 -0.000207485 5 6 -0.003934275 -0.005447134 0.002019001 6 1 0.000400094 -0.000348429 0.000720227 7 1 0.001257921 -0.000802814 -0.000005024 8 6 -0.004976122 0.008467402 -0.003376685 9 1 -0.000614545 -0.000126181 -0.000287250 10 1 0.000467812 -0.001846262 0.000041104 11 6 0.007527915 0.009654018 0.005637932 12 1 -0.001166841 -0.001301485 -0.000242273 13 1 -0.000231003 0.000231487 -0.000249883 14 6 0.008320842 -0.007813496 -0.003080475 15 1 -0.000636483 -0.000754455 -0.000157812 16 1 -0.001029715 0.000826349 0.000499730 ------------------------------------------------------------------- Cartesian Forces: Max 0.013735624 RMS 0.004002103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010397886 RMS 0.002130812 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.89D-03 DEPred=-6.60D-03 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.66D+00 DXNew= 1.4270D+00 4.9940D+00 Trust test= 5.89D-01 RLast= 1.66D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00122 0.00139 0.00422 0.01938 0.01963 Eigenvalues --- 0.03131 0.03242 0.03439 0.03707 0.03711 Eigenvalues --- 0.03846 0.04123 0.04305 0.08721 0.10002 Eigenvalues --- 0.10113 0.10485 0.10508 0.10820 0.10906 Eigenvalues --- 0.11068 0.12266 0.13587 0.15143 0.15302 Eigenvalues --- 0.16973 0.26717 0.27620 0.29068 0.29128 Eigenvalues --- 0.29151 0.29240 0.29776 0.30448 0.31019 Eigenvalues --- 0.31264 0.53907 0.59343 0.60932 0.66528 Eigenvalues --- 0.68955 1.03644 RFO step: Lambda=-2.51469961D-03 EMin=-1.22343650D-03 Quartic linear search produced a step of 0.08250. Iteration 1 RMS(Cart)= 0.10386631 RMS(Int)= 0.01979849 Iteration 2 RMS(Cart)= 0.01994845 RMS(Int)= 0.00227173 Iteration 3 RMS(Cart)= 0.00030327 RMS(Int)= 0.00225459 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00225459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54217 -0.00996 0.00250 -0.01482 -0.01109 2.53108 R2 2.05744 -0.00130 -0.00039 -0.00295 -0.00334 2.05410 R3 2.82012 0.00540 0.00119 0.02359 0.02651 2.84663 R4 2.05898 -0.00114 -0.00028 -0.00099 -0.00127 2.05772 R5 2.84230 -0.00182 0.00196 -0.00370 -0.00212 2.84018 R6 2.10307 -0.00082 -0.00003 -0.00202 -0.00205 2.10102 R7 2.10068 -0.00092 -0.00013 -0.00044 -0.00057 2.10011 R8 2.89365 0.00525 0.00192 0.00627 0.00642 2.90006 R9 2.09723 -0.00009 -0.00009 -0.00341 -0.00350 2.09373 R10 2.09663 -0.00049 -0.00020 -0.00098 -0.00118 2.09545 R11 2.87199 0.00812 0.00072 0.01688 0.01678 2.88878 R12 2.09831 -0.00026 -0.00017 -0.00125 -0.00142 2.09689 R13 2.09638 0.00006 -0.00007 -0.00386 -0.00393 2.09245 R14 2.86775 0.01040 0.00089 0.02987 0.03095 2.89870 R15 2.09931 -0.00039 -0.00014 -0.00408 -0.00422 2.09509 R16 2.10278 -0.00065 -0.00016 -0.00173 -0.00188 2.10090 A1 2.13568 -0.00180 0.00060 -0.01249 -0.01002 2.12566 A2 2.12422 0.00192 -0.00180 0.02659 0.02060 2.14482 A3 2.02315 -0.00011 0.00121 -0.01362 -0.01052 2.01263 A4 2.12412 -0.00143 0.00019 -0.00125 0.00188 2.12600 A5 2.15566 0.00278 -0.00038 0.01216 0.00544 2.16110 A6 2.00324 -0.00135 0.00019 -0.01036 -0.00723 1.99601 A7 1.89117 -0.00140 0.00070 0.01065 0.01456 1.90573 A8 1.90364 -0.00031 0.00071 -0.00909 -0.00543 1.89821 A9 2.00659 0.00167 -0.00193 -0.00793 -0.01958 1.98701 A10 1.83401 0.00049 -0.00058 0.00493 0.00313 1.83715 A11 1.90446 -0.00006 0.00002 -0.00672 -0.00393 1.90052 A12 1.91594 -0.00049 0.00117 0.00933 0.01320 1.92914 A13 1.90821 0.00079 0.00137 0.00051 0.00551 1.91372 A14 1.91442 0.00020 0.00184 0.00015 0.00342 1.91784 A15 1.98834 -0.00256 -0.00495 -0.01360 -0.02714 1.96120 A16 1.82731 0.00005 -0.00099 0.01281 0.01047 1.83778 A17 1.90119 0.00076 0.00132 0.01097 0.01510 1.91629 A18 1.91738 0.00098 0.00174 -0.00845 -0.00439 1.91299 A19 1.92042 0.00006 0.00248 -0.00988 -0.00558 1.91484 A20 1.91630 0.00108 0.00150 -0.00051 0.00298 1.91928 A21 1.95779 -0.00244 -0.00655 0.00211 -0.01091 1.94687 A22 1.82834 0.00015 -0.00083 0.02029 0.01843 1.84677 A23 1.91928 -0.00001 0.00200 -0.01058 -0.00771 1.91157 A24 1.91738 0.00136 0.00187 -0.00033 0.00450 1.92188 A25 1.93829 -0.00141 -0.00514 0.01867 0.00870 1.94699 A26 1.93330 0.00026 0.00164 -0.00863 -0.00551 1.92778 A27 1.90609 0.00026 0.00187 -0.00777 -0.00442 1.90168 A28 1.91189 0.00103 0.00114 0.00506 0.00800 1.91989 A29 1.93997 -0.00021 0.00137 -0.02391 -0.02156 1.91840 A30 1.83171 0.00017 -0.00053 0.01582 0.01466 1.84637 D1 0.02775 -0.00005 0.00093 -0.00882 -0.00813 0.01961 D2 -3.09346 0.00007 0.00096 -0.04290 -0.04256 -3.13602 D3 -3.13244 0.00022 0.00171 0.02263 0.02424 -3.10820 D4 0.02954 0.00034 0.00175 -0.01145 -0.01019 0.01935 D5 0.48623 -0.00020 0.01116 -0.14542 -0.13507 0.35116 D6 2.61488 0.00032 0.01023 -0.13211 -0.12269 2.49220 D7 -1.65930 0.00083 0.01153 -0.12237 -0.11066 -1.76996 D8 -2.67283 0.00004 0.01189 -0.11591 -0.10465 -2.77748 D9 -0.54417 0.00056 0.01096 -0.10260 -0.09227 -0.63644 D10 1.46483 0.00106 0.01226 -0.09286 -0.08024 1.38459 D11 2.03588 0.00003 0.00095 0.20036 0.20055 2.23643 D12 -2.25979 -0.00029 0.00099 0.20707 0.20907 -2.05071 D13 -0.09959 0.00003 0.00171 0.20644 0.20817 0.10858 D14 -1.08660 0.00015 0.00098 0.16835 0.16834 -0.91826 D15 0.90091 -0.00017 0.00102 0.17506 0.17687 1.07778 D16 3.06111 0.00015 0.00174 0.17443 0.17597 -3.04611 D17 -2.48914 -0.00081 -0.01742 -0.23531 -0.25191 -2.74105 D18 1.79959 -0.00142 -0.01794 -0.25097 -0.26945 1.53014 D19 -0.35768 -0.00101 -0.01811 -0.23015 -0.24714 -0.60482 D20 1.66574 -0.00010 -0.01699 -0.23853 -0.25433 1.41141 D21 -0.32871 -0.00071 -0.01752 -0.25419 -0.27188 -0.60059 D22 -2.48598 -0.00030 -0.01769 -0.23337 -0.24956 -2.73555 D23 -0.33548 -0.00038 -0.01695 -0.24579 -0.26313 -0.59861 D24 -2.32993 -0.00099 -0.01747 -0.26146 -0.28067 -2.61060 D25 1.79599 -0.00058 -0.01765 -0.24063 -0.25836 1.53762 D26 -1.27146 0.00049 0.03153 0.10204 0.13283 -1.13862 D27 3.00818 -0.00035 0.03037 0.08346 0.11207 3.12025 D28 0.87105 -0.00119 0.03142 0.08281 0.11169 0.98274 D29 0.86387 0.00031 0.03088 0.10149 0.13229 0.99616 D30 -1.13968 -0.00052 0.02971 0.08292 0.11152 -1.02816 D31 3.00638 -0.00136 0.03077 0.08226 0.11114 3.11752 D32 2.85606 0.00132 0.03132 0.11825 0.15080 3.00686 D33 0.85252 0.00049 0.03015 0.09967 0.13003 0.98255 D34 -1.28461 -0.00035 0.03120 0.09901 0.12965 -1.15496 D35 -0.92281 0.00138 -0.02765 0.11223 0.08535 -0.83747 D36 -3.06389 0.00129 -0.02706 0.10718 0.08087 -2.98302 D37 1.20307 0.00059 -0.02785 0.09870 0.07085 1.27392 D38 1.22034 -0.00024 -0.02751 0.09340 0.06546 1.28580 D39 -0.92074 -0.00034 -0.02693 0.08835 0.06098 -0.85976 D40 -2.93696 -0.00104 -0.02772 0.07987 0.05096 -2.88600 D41 -3.05933 0.00071 -0.02640 0.11167 0.08585 -2.97348 D42 1.08278 0.00062 -0.02582 0.10663 0.08137 1.16415 D43 -0.93345 -0.00008 -0.02661 0.09815 0.07135 -0.86210 Item Value Threshold Converged? Maximum Force 0.010398 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.402178 0.001800 NO RMS Displacement 0.115880 0.001200 NO Predicted change in Energy=-2.656681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549762 -1.193608 -0.020243 2 6 0 -1.830777 -0.824719 0.109732 3 1 0 -0.249918 -2.238247 -0.001367 4 1 0 -2.625828 -1.553836 0.257980 5 6 0 -2.296728 0.603946 0.083402 6 1 0 -3.118355 0.706767 -0.658541 7 1 0 -2.756878 0.847952 1.065123 8 6 0 -1.190304 1.611243 -0.257658 9 1 0 -1.464774 2.611866 0.130911 10 1 0 -1.118070 1.734164 -1.357319 11 6 0 0.169449 1.193574 0.302225 12 1 0 0.137114 1.205194 1.411320 13 1 0 0.940403 1.934679 0.015076 14 6 0 0.573882 -0.203818 -0.184244 15 1 0 1.476235 -0.548390 0.359991 16 1 0 0.864821 -0.162075 -1.256435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339392 0.000000 3 H 1.086983 2.123562 0.000000 4 H 2.125376 1.088896 2.486086 0.000000 5 C 2.508752 1.502960 3.503524 2.189704 0.000000 6 H 3.258300 2.143257 4.163281 2.488557 1.111810 7 H 3.196458 2.137350 4.116658 2.537171 1.111329 8 C 2.886841 2.545407 3.970968 3.513451 1.534648 9 H 3.916852 3.456085 5.001696 4.326345 2.173970 10 H 3.268425 3.034481 4.286297 3.961498 2.177684 11 C 2.513939 2.848063 3.470653 3.919667 2.545108 12 H 2.876703 3.112438 3.742027 4.071399 2.836980 13 H 3.465259 3.911864 4.339406 4.994671 3.500648 14 C 1.506372 2.500865 2.202496 3.500893 2.994081 15 H 2.159988 3.327960 2.442499 4.224719 3.954698 16 H 2.143193 3.093826 2.669893 4.051553 3.518145 6 7 8 9 10 6 H 0.000000 7 H 1.766809 0.000000 8 C 2.167064 2.187811 0.000000 9 H 2.643287 2.377747 1.107956 0.000000 10 H 2.354777 3.056025 1.108865 1.762212 0.000000 11 C 3.459727 3.043823 1.528675 2.170619 2.168878 12 H 3.889837 2.936438 2.170806 2.486808 3.085556 13 H 4.293605 3.994179 2.172304 2.501375 2.482133 14 C 3.832328 3.709596 2.532231 3.490490 2.827470 15 H 4.870635 4.512896 3.486537 4.323104 3.858708 16 H 4.120443 4.418879 2.892361 3.878980 2.745497 11 12 13 14 15 11 C 0.000000 12 H 1.109627 0.000000 13 H 1.107277 1.768310 0.000000 14 C 1.533924 2.172995 2.178816 0.000000 15 H 2.178408 2.444094 2.563536 1.108676 0.000000 16 H 2.179621 3.084785 2.453331 1.111748 1.770848 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 0.736131 1.279108 0.031314 2 6 0 -0.597832 1.338511 -0.073492 3 1 0 1.352205 2.174511 0.015821 4 1 0 -1.122314 2.284765 -0.196842 5 6 0 -1.493345 0.131689 -0.050535 6 1 0 -2.291399 0.283181 0.708598 7 1 0 -2.024956 0.062546 -1.024014 8 6 0 -0.758664 -1.180363 0.255908 9 1 0 -1.344090 -2.035464 -0.136065 10 1 0 -0.709303 -1.337751 1.352436 11 6 0 0.652917 -1.207304 -0.330232 12 1 0 0.598423 -1.189990 -1.438384 13 1 0 1.153268 -2.159530 -0.067597 14 6 0 1.489487 -0.018934 0.160534 15 1 0 2.444529 0.029896 -0.400422 16 1 0 1.771476 -0.168404 1.225486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7017723 4.5247466 2.5306876 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 146.2840843121 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999051 0.005208 -0.002897 -0.043153 Ang= 4.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.563626865866E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9997 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 -0.000632541 0.003681276 0.001672523 2 6 0.003095516 0.001161716 -0.000804230 3 1 0.000172733 -0.000024340 -0.000345580 4 1 0.000421114 -0.000288771 -0.000841352 5 6 -0.001882920 -0.002361604 -0.000422653 6 1 0.000297063 -0.000522147 0.000707501 7 1 0.001698113 0.000072553 -0.000281829 8 6 -0.001662051 0.003331262 -0.001513241 9 1 0.000019446 -0.000528043 0.000026349 10 1 -0.000038816 -0.001434399 0.000472972 11 6 0.003418231 0.001507609 0.002943810 12 1 -0.000366039 -0.000479952 -0.000813112 13 1 -0.000256044 -0.000628699 0.000013109 14 6 -0.002626713 -0.003122704 -0.001424871 15 1 -0.001131907 -0.000009340 -0.000138062 16 1 -0.000525185 -0.000354416 0.000748666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003681276 RMS 0.001488445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285746 RMS 0.000846690 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.77D-03 DEPred=-2.66D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 2.4000D+00 3.1477D+00 Trust test= 6.66D-01 RLast= 1.05D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00154 0.00441 0.01955 0.02003 Eigenvalues --- 0.03137 0.03241 0.03470 0.03708 0.03775 Eigenvalues --- 0.03867 0.04258 0.05409 0.08726 0.09992 Eigenvalues --- 0.10096 0.10498 0.10507 0.10881 0.10976 Eigenvalues --- 0.11187 0.12340 0.13579 0.14763 0.15214 Eigenvalues --- 0.16763 0.26773 0.27728 0.29073 0.29134 Eigenvalues --- 0.29151 0.29243 0.29805 0.30666 0.31248 Eigenvalues --- 0.31896 0.58348 0.60770 0.66728 0.68680 Eigenvalues --- 0.95825 2.21212 RFO step: Lambda=-4.81397609D-04 EMin= 1.13797734D-03 Quartic linear search produced a step of 0.40624. Iteration 1 RMS(Cart)= 0.06320462 RMS(Int)= 0.00284519 Iteration 2 RMS(Cart)= 0.00295992 RMS(Int)= 0.00140470 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00140470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53108 -0.00399 -0.00450 -0.00280 -0.00678 2.52430 R2 2.05410 0.00007 -0.00136 0.00228 0.00092 2.05502 R3 2.84663 -0.00429 0.01077 -0.00800 0.00412 2.85075 R4 2.05772 -0.00023 -0.00052 0.00017 -0.00035 2.05737 R5 2.84018 -0.00178 -0.00086 -0.00067 -0.00228 2.83790 R6 2.10102 -0.00074 -0.00083 -0.00522 -0.00606 2.09496 R7 2.10011 -0.00094 -0.00023 -0.00163 -0.00186 2.09825 R8 2.90006 0.00071 0.00261 0.00595 0.00714 2.90720 R9 2.09373 -0.00047 -0.00142 -0.00366 -0.00508 2.08865 R10 2.09545 -0.00063 -0.00048 -0.00330 -0.00377 2.09168 R11 2.88878 0.00223 0.00682 0.00667 0.01328 2.90206 R12 2.09689 -0.00081 -0.00058 -0.00507 -0.00565 2.09124 R13 2.09245 -0.00060 -0.00160 -0.00361 -0.00521 2.08724 R14 2.89870 0.00066 0.01257 0.00287 0.01602 2.91472 R15 2.09509 -0.00099 -0.00171 -0.00199 -0.00370 2.09139 R16 2.10090 -0.00087 -0.00077 -0.00254 -0.00331 2.09759 A1 2.12566 -0.00023 -0.00407 0.00353 0.00050 2.12616 A2 2.14482 0.00088 0.00837 -0.00141 0.00451 2.14933 A3 2.01263 -0.00064 -0.00427 -0.00172 -0.00497 2.00766 A4 2.12600 -0.00094 0.00076 -0.00492 -0.00203 2.12397 A5 2.16110 0.00079 0.00221 -0.00079 -0.00314 2.15796 A6 1.99601 0.00015 -0.00294 0.00567 0.00483 2.00084 A7 1.90573 -0.00039 0.00592 0.00464 0.01280 1.91853 A8 1.89821 0.00042 -0.00220 -0.00355 -0.00387 1.89434 A9 1.98701 -0.00022 -0.00795 -0.00423 -0.01903 1.96798 A10 1.83715 0.00033 0.00127 0.00899 0.00941 1.84655 A11 1.90052 0.00047 -0.00160 0.00793 0.00859 1.90911 A12 1.92914 -0.00056 0.00536 -0.01254 -0.00575 1.92339 A13 1.91372 0.00055 0.00224 0.00124 0.00577 1.91949 A14 1.91784 -0.00040 0.00139 -0.00496 -0.00288 1.91497 A15 1.96120 -0.00100 -0.01102 -0.00787 -0.02427 1.93694 A16 1.83778 0.00027 0.00425 0.01307 0.01647 1.85424 A17 1.91629 0.00020 0.00613 -0.00073 0.00709 1.92338 A18 1.91299 0.00047 -0.00178 0.00059 0.00006 1.91305 A19 1.91484 0.00042 -0.00227 0.00239 0.00081 1.91565 A20 1.91928 0.00059 0.00121 0.00447 0.00648 1.92576 A21 1.94687 -0.00151 -0.00443 -0.01556 -0.02284 1.92404 A22 1.84677 -0.00003 0.00749 0.00541 0.01244 1.85921 A23 1.91157 0.00018 -0.00313 0.00452 0.00142 1.91299 A24 1.92188 0.00044 0.00183 -0.00003 0.00328 1.92516 A25 1.94699 0.00069 0.00353 0.00063 0.00227 1.94926 A26 1.92778 -0.00063 -0.00224 -0.00034 -0.00201 1.92578 A27 1.90168 -0.00034 -0.00180 -0.00219 -0.00342 1.89826 A28 1.91989 -0.00024 0.00325 -0.00336 0.00063 1.92052 A29 1.91840 0.00025 -0.00876 0.00431 -0.00412 1.91428 A30 1.84637 0.00025 0.00596 0.00103 0.00676 1.85313 D1 0.01961 0.00018 -0.00330 -0.01741 -0.02100 -0.00139 D2 -3.13602 0.00040 -0.01729 -0.02166 -0.03923 3.10793 D3 -3.10820 -0.00009 0.00985 -0.05376 -0.04432 3.13067 D4 0.01935 0.00012 -0.00414 -0.05801 -0.06255 -0.04319 D5 0.35116 0.00053 -0.05487 0.04512 -0.01007 0.34108 D6 2.49220 0.00025 -0.04984 0.04101 -0.00911 2.48309 D7 -1.76996 0.00000 -0.04495 0.04079 -0.00407 -1.77402 D8 -2.77748 0.00027 -0.04251 0.01090 -0.03197 -2.80945 D9 -0.63644 -0.00001 -0.03748 0.00680 -0.03100 -0.66744 D10 1.38459 -0.00026 -0.03259 0.00657 -0.02596 1.35863 D11 2.23643 0.00026 0.08147 0.06427 0.14493 2.38136 D12 -2.05071 0.00066 0.08493 0.07548 0.16085 -1.88986 D13 0.10858 0.00009 0.08457 0.05351 0.13762 0.24620 D14 -0.91826 0.00045 0.06839 0.06023 0.12782 -0.79044 D15 1.07778 0.00085 0.07185 0.07144 0.14374 1.22153 D16 -3.04611 0.00028 0.07148 0.04947 0.12051 -2.92560 D17 -2.74105 -0.00017 -0.10233 -0.03303 -0.13483 -2.87588 D18 1.53014 -0.00057 -0.10946 -0.04667 -0.15639 1.37374 D19 -0.60482 -0.00021 -0.10040 -0.03846 -0.13822 -0.74304 D20 1.41141 0.00014 -0.10332 -0.04197 -0.14454 1.26687 D21 -0.60059 -0.00026 -0.11045 -0.05561 -0.16611 -0.76669 D22 -2.73555 0.00010 -0.10138 -0.04739 -0.14793 -2.88348 D23 -0.59861 -0.00021 -0.10689 -0.05039 -0.15761 -0.75622 D24 -2.61060 -0.00062 -0.11402 -0.06403 -0.17918 -2.78978 D25 1.53762 -0.00025 -0.10496 -0.05582 -0.16100 1.37662 D26 -1.13862 -0.00008 0.05396 0.02786 0.08127 -1.05735 D27 3.12025 -0.00063 0.04553 0.01735 0.06190 -3.10104 D28 0.98274 -0.00057 0.04537 0.02488 0.06874 1.05148 D29 0.99616 0.00008 0.05374 0.02352 0.07707 1.07323 D30 -1.02816 -0.00047 0.04530 0.01302 0.05769 -0.97046 D31 3.11752 -0.00041 0.04515 0.02055 0.06453 -3.10113 D32 3.00686 0.00078 0.06126 0.03917 0.10106 3.10793 D33 0.98255 0.00022 0.05282 0.02867 0.08169 1.06424 D34 -1.15496 0.00028 0.05267 0.03620 0.08853 -1.06643 D35 -0.83747 -0.00020 0.03467 -0.02746 0.00757 -0.82989 D36 -2.98302 0.00030 0.03285 -0.02508 0.00812 -2.97489 D37 1.27392 0.00000 0.02878 -0.02688 0.00197 1.27589 D38 1.28580 -0.00054 0.02659 -0.03163 -0.00527 1.28053 D39 -0.85976 -0.00004 0.02477 -0.02925 -0.00472 -0.86447 D40 -2.88600 -0.00035 0.02070 -0.03106 -0.01087 -2.89688 D41 -2.97348 -0.00022 0.03487 -0.02249 0.01257 -2.96091 D42 1.16415 0.00028 0.03306 -0.02011 0.01312 1.17727 D43 -0.86210 -0.00003 0.02898 -0.02191 0.00696 -0.85513 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.245276 0.001800 NO RMS Displacement 0.063491 0.001200 NO Predicted change in Energy=-5.257416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555508 -1.186144 -0.036033 2 6 0 -1.836186 -0.820617 0.067042 3 1 0 -0.256368 -2.231644 -0.042336 4 1 0 -2.635887 -1.554938 0.147930 5 6 0 -2.291402 0.609431 0.121851 6 1 0 -3.178138 0.748813 -0.528746 7 1 0 -2.635845 0.830943 1.153916 8 6 0 -1.191215 1.600569 -0.295258 9 1 0 -1.467967 2.624594 0.015219 10 1 0 -1.108010 1.623514 -1.398756 11 6 0 0.162181 1.208739 0.315616 12 1 0 0.091154 1.218812 1.419926 13 1 0 0.934971 1.949580 0.043738 14 6 0 0.576777 -0.197506 -0.163534 15 1 0 1.458889 -0.547389 0.405922 16 1 0 0.893060 -0.152067 -1.226545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335804 0.000000 3 H 1.087472 2.121035 0.000000 4 H 2.120809 1.088711 2.481178 0.000000 5 C 2.502468 1.501753 3.498575 2.191767 0.000000 6 H 3.296212 2.149165 4.201959 2.461543 1.108605 7 H 3.132478 2.132698 4.058617 2.589293 1.110346 8 C 2.870033 2.531677 3.952692 3.498674 1.538424 9 H 3.918792 3.465220 5.005431 4.341675 2.179518 10 H 3.171190 2.941527 4.174616 3.850870 2.177390 11 C 2.524717 2.858941 3.484186 3.936396 2.533138 12 H 2.884753 3.115157 3.763593 4.092482 2.780812 13 H 3.472845 3.918398 4.348486 5.004351 3.494508 14 C 1.508552 2.502763 2.201485 3.501548 2.993166 15 H 2.158964 3.323704 2.445354 4.224796 3.934922 16 H 2.141257 3.093398 2.654841 4.038650 3.541024 6 7 8 9 10 6 H 0.000000 7 H 1.769797 0.000000 8 C 2.174367 2.186181 0.000000 9 H 2.595986 2.424409 1.105267 0.000000 10 H 2.409866 3.078731 1.106869 1.769479 0.000000 11 C 3.475948 2.945238 1.535702 2.179970 2.173591 12 H 3.834905 2.767260 2.175330 2.525922 3.089781 13 H 4.322875 3.903149 2.181145 2.496111 2.522079 14 C 3.889510 3.621371 2.525118 3.489582 2.771353 15 H 4.904668 4.384762 3.482589 4.333660 3.815580 16 H 4.227666 4.368761 2.878060 3.850490 2.680788 11 12 13 14 15 11 C 0.000000 12 H 1.106637 0.000000 13 H 1.104521 1.771988 0.000000 14 C 1.542401 2.179251 2.186606 0.000000 15 H 2.184855 2.453236 2.576921 1.106716 0.000000 16 H 2.182713 3.086449 2.456073 1.109996 1.772397 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 0.668987 1.309856 0.033018 2 6 0 -0.664362 1.307616 -0.047909 3 1 0 1.241753 2.234265 0.034774 4 1 0 -1.234939 2.232451 -0.114340 5 6 0 -1.492866 0.055993 -0.095688 6 1 0 -2.373082 0.159960 0.570208 7 1 0 -1.901747 -0.057742 -1.121723 8 6 0 -0.697604 -1.199614 0.301497 9 1 0 -1.248040 -2.107821 -0.004764 10 1 0 -0.605462 -1.250300 1.403358 11 6 0 0.700995 -1.188032 -0.332669 12 1 0 0.611557 -1.172428 -1.435576 13 1 0 1.247083 -2.112837 -0.074812 14 6 0 1.490993 0.049470 0.140080 15 1 0 2.425467 0.148862 -0.444469 16 1 0 1.800557 -0.086140 1.197375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7008680 4.5349103 2.5434553 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 146.3783739225 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.003635 -0.000043 -0.023570 Ang= 2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.604273701808E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 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 0.004787355 0.002870849 -0.000506734 2 6 -0.001134638 0.000940812 0.001105827 3 1 0.000188700 -0.000041475 -0.000630522 4 1 0.000043893 -0.000193176 -0.000203031 5 6 0.000363065 -0.000066164 -0.001567775 6 1 -0.000012006 -0.000173252 0.000159060 7 1 0.000596245 0.000251754 -0.000106961 8 6 -0.000013926 0.000176037 0.001493270 9 1 0.000022079 -0.000185586 -0.000041450 10 1 -0.000134919 -0.000256833 0.000112184 11 6 0.000142750 -0.002730702 -0.001765463 12 1 0.000147857 -0.000057313 -0.000187127 13 1 -0.000047496 -0.000435870 0.000006242 14 6 -0.004382190 0.000132734 0.001749772 15 1 -0.000481709 0.000163422 0.000056964 16 1 -0.000085062 -0.000395237 0.000325744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787355 RMS 0.001245519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005020038 RMS 0.000707756 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.06D-04 DEPred=-5.26D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 4.0363D+00 1.8981D+00 Trust test= 7.73D-01 RLast= 6.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00215 0.00466 0.01936 0.01971 Eigenvalues --- 0.03152 0.03234 0.03445 0.03644 0.03707 Eigenvalues --- 0.03900 0.04153 0.05432 0.08685 0.09952 Eigenvalues --- 0.10068 0.10470 0.10496 0.10808 0.10965 Eigenvalues --- 0.11086 0.12303 0.13553 0.14225 0.14633 Eigenvalues --- 0.16810 0.26657 0.27636 0.29069 0.29122 Eigenvalues --- 0.29153 0.29239 0.29768 0.30610 0.31224 Eigenvalues --- 0.31545 0.57577 0.58392 0.65605 0.68681 Eigenvalues --- 0.94332 2.26693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.27796811D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90759 0.09241 Iteration 1 RMS(Cart)= 0.02486476 RMS(Int)= 0.00035134 Iteration 2 RMS(Cart)= 0.00043703 RMS(Int)= 0.00009584 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52430 0.00101 0.00063 -0.00355 -0.00287 2.52143 R2 2.05502 0.00010 -0.00009 0.00103 0.00095 2.05597 R3 2.85075 -0.00502 -0.00038 -0.00744 -0.00792 2.84283 R4 2.05737 0.00008 0.00003 -0.00014 -0.00011 2.05726 R5 2.83790 -0.00062 0.00021 -0.00463 -0.00427 2.83364 R6 2.09496 -0.00011 0.00056 -0.00234 -0.00178 2.09318 R7 2.09825 -0.00023 0.00017 -0.00048 -0.00031 2.09794 R8 2.90720 -0.00124 -0.00066 0.00106 0.00051 2.90771 R9 2.08865 -0.00019 0.00047 -0.00244 -0.00197 2.08668 R10 2.09168 -0.00013 0.00035 -0.00078 -0.00043 2.09125 R11 2.90206 -0.00080 -0.00123 0.00557 0.00428 2.90634 R12 2.09124 -0.00020 0.00052 -0.00120 -0.00067 2.09057 R13 2.08724 -0.00033 0.00048 -0.00199 -0.00151 2.08574 R14 2.91472 -0.00329 -0.00148 0.00197 0.00034 2.91506 R15 2.09139 -0.00041 0.00034 -0.00022 0.00012 2.09151 R16 2.09759 -0.00035 0.00031 -0.00085 -0.00054 2.09705 A1 2.12616 0.00020 -0.00005 -0.00200 -0.00195 2.12421 A2 2.14933 0.00006 -0.00042 0.00481 0.00421 2.15354 A3 2.00766 -0.00026 0.00046 -0.00284 -0.00228 2.00538 A4 2.12397 0.00003 0.00019 -0.00276 -0.00262 2.12135 A5 2.15796 -0.00046 0.00029 -0.00010 0.00025 2.15821 A6 2.00084 0.00043 -0.00045 0.00308 0.00258 2.00343 A7 1.91853 0.00018 -0.00118 -0.00013 -0.00136 1.91717 A8 1.89434 0.00017 0.00036 -0.00227 -0.00200 1.89234 A9 1.96798 -0.00040 0.00176 0.00199 0.00396 1.97194 A10 1.84655 0.00008 -0.00087 0.00583 0.00499 1.85155 A11 1.90911 0.00028 -0.00079 0.00358 0.00269 1.91181 A12 1.92339 -0.00028 0.00053 -0.00883 -0.00831 1.91508 A13 1.91949 0.00016 -0.00053 0.00062 0.00007 1.91956 A14 1.91497 -0.00018 0.00027 -0.00919 -0.00887 1.90610 A15 1.93694 -0.00023 0.00224 0.00557 0.00778 1.94472 A16 1.85424 0.00003 -0.00152 0.00827 0.00675 1.86099 A17 1.92338 0.00024 -0.00066 -0.00062 -0.00123 1.92215 A18 1.91305 -0.00001 -0.00001 -0.00471 -0.00471 1.90834 A19 1.91565 0.00001 -0.00007 -0.00501 -0.00494 1.91071 A20 1.92576 0.00000 -0.00060 -0.00192 -0.00236 1.92340 A21 1.92404 0.00037 0.00211 0.01058 0.01225 1.93629 A22 1.85921 0.00007 -0.00115 0.00502 0.00379 1.86300 A23 1.91299 -0.00019 -0.00013 -0.00646 -0.00642 1.90657 A24 1.92516 -0.00027 -0.00030 -0.00262 -0.00281 1.92235 A25 1.94926 0.00091 -0.00021 0.01443 0.01382 1.96308 A26 1.92578 -0.00037 0.00019 -0.00758 -0.00724 1.91854 A27 1.89826 -0.00043 0.00032 -0.00286 -0.00246 1.89579 A28 1.92052 -0.00025 -0.00006 -0.00370 -0.00358 1.91694 A29 1.91428 -0.00007 0.00038 -0.00285 -0.00241 1.91187 A30 1.85313 0.00016 -0.00062 0.00188 0.00118 1.85431 D1 -0.00139 0.00016 0.00194 0.00450 0.00644 0.00505 D2 3.10793 0.00027 0.00363 0.01306 0.01661 3.12455 D3 3.13067 0.00018 0.00410 -0.00044 0.00368 3.13435 D4 -0.04319 0.00029 0.00578 0.00813 0.01386 -0.02934 D5 0.34108 -0.00019 0.00093 -0.04443 -0.04358 0.29751 D6 2.48309 -0.00014 0.00084 -0.04452 -0.04375 2.43934 D7 -1.77402 -0.00041 0.00038 -0.04815 -0.04775 -1.82178 D8 -2.80945 -0.00017 0.00295 -0.04906 -0.04617 -2.85561 D9 -0.66744 -0.00012 0.00286 -0.04914 -0.04634 -0.71378 D10 1.35863 -0.00039 0.00240 -0.05278 -0.05034 1.30829 D11 2.38136 0.00012 -0.01339 0.02404 0.01072 2.39208 D12 -1.88986 0.00040 -0.01486 0.02966 0.01483 -1.87503 D13 0.24620 -0.00010 -0.01272 0.01815 0.00547 0.25167 D14 -0.79044 0.00022 -0.01181 0.03197 0.02019 -0.77025 D15 1.22153 0.00050 -0.01328 0.03758 0.02429 1.24582 D16 -2.92560 0.00000 -0.01114 0.02608 0.01494 -2.91066 D17 -2.87588 0.00018 0.01246 -0.00765 0.00486 -2.87102 D18 1.37374 0.00015 0.01445 -0.01266 0.00183 1.37558 D19 -0.74304 0.00043 0.01277 -0.00427 0.00861 -0.73443 D20 1.26687 0.00002 0.01336 -0.01143 0.00191 1.26878 D21 -0.76669 0.00000 0.01535 -0.01644 -0.00112 -0.76781 D22 -2.88348 0.00028 0.01367 -0.00805 0.00566 -2.87782 D23 -0.75622 -0.00008 0.01456 -0.01552 -0.00093 -0.75715 D24 -2.78978 -0.00010 0.01656 -0.02053 -0.00396 -2.79374 D25 1.37662 0.00018 0.01488 -0.01214 0.00282 1.37944 D26 -1.05735 -0.00021 -0.00751 -0.03096 -0.03843 -1.09578 D27 -3.10104 -0.00030 -0.00572 -0.03295 -0.03871 -3.13975 D28 1.05148 -0.00021 -0.00635 -0.03545 -0.04181 1.00967 D29 1.07323 0.00000 -0.00712 -0.02685 -0.03392 1.03931 D30 -0.97046 -0.00009 -0.00533 -0.02884 -0.03419 -1.00466 D31 -3.10113 0.00000 -0.00596 -0.03134 -0.03729 -3.13843 D32 3.10793 0.00016 -0.00934 -0.01994 -0.02922 3.07871 D33 1.06424 0.00007 -0.00755 -0.02193 -0.02949 1.03474 D34 -1.06643 0.00017 -0.00818 -0.02443 -0.03260 -1.09903 D35 -0.82989 -0.00006 -0.00070 0.05566 0.05503 -0.77486 D36 -2.97489 -0.00004 -0.00075 0.05800 0.05730 -2.91760 D37 1.27589 -0.00004 -0.00018 0.05953 0.05934 1.33523 D38 1.28053 0.00007 0.00049 0.05202 0.05251 1.33304 D39 -0.86447 0.00009 0.00044 0.05436 0.05478 -0.80970 D40 -2.89688 0.00009 0.00100 0.05590 0.05682 -2.84006 D41 -2.96091 -0.00012 -0.00116 0.05275 0.05167 -2.90924 D42 1.17727 -0.00010 -0.00121 0.05508 0.05394 1.23121 D43 -0.85513 -0.00011 -0.00064 0.05662 0.05598 -0.79916 Item Value Threshold Converged? Maximum Force 0.005020 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.100465 0.001800 NO RMS Displacement 0.024832 0.001200 NO Predicted change in Energy=-8.891519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558512 -1.185137 -0.045614 2 6 0 -1.837928 -0.821184 0.059001 3 1 0 -0.262303 -2.231579 -0.075746 4 1 0 -2.636381 -1.558432 0.123061 5 6 0 -2.293181 0.605982 0.125543 6 1 0 -3.185076 0.746488 -0.516095 7 1 0 -2.623922 0.820729 1.163330 8 6 0 -1.198995 1.605577 -0.288157 9 1 0 -1.476261 2.624093 0.035969 10 1 0 -1.129112 1.632663 -1.392257 11 6 0 0.168170 1.216931 0.299342 12 1 0 0.118481 1.252332 1.403938 13 1 0 0.936590 1.947221 -0.007926 14 6 0 0.576186 -0.202533 -0.145864 15 1 0 1.433861 -0.553805 0.459086 16 1 0 0.928893 -0.174656 -1.197660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334283 0.000000 3 H 1.087974 2.118953 0.000000 4 H 2.117861 1.088653 2.475660 0.000000 5 C 2.499296 1.499495 3.495245 2.191456 0.000000 6 H 3.294141 2.145492 4.195877 2.454025 1.107662 7 H 3.122653 2.129133 4.053287 2.596675 1.110184 8 C 2.873523 2.533362 3.955538 3.499447 1.538695 9 H 3.919076 3.464284 5.006368 4.341310 2.179025 10 H 3.174749 2.937675 4.173359 3.840720 2.170909 11 C 2.533178 2.869861 3.495457 3.949584 2.541990 12 H 2.915609 3.152119 3.804221 4.138877 2.805027 13 H 3.471083 3.920012 4.347909 5.007283 3.499737 14 C 1.504360 2.500528 2.196590 3.497337 2.993430 15 H 2.150082 3.306986 2.444983 4.205836 3.917550 16 H 2.135569 3.106846 2.628416 4.046024 3.569597 6 7 8 9 10 6 H 0.000000 7 H 1.772250 0.000000 8 C 2.175892 2.180188 0.000000 9 H 2.598119 2.416648 1.104223 0.000000 10 H 2.404154 3.069970 1.106640 1.772928 0.000000 11 C 3.482888 2.949445 1.537966 2.180281 2.171929 12 H 3.854334 2.786565 2.173410 2.509237 3.085424 13 H 4.322976 3.913831 2.180820 2.506379 2.506480 14 C 3.896768 3.605793 2.537869 3.497916 2.798121 15 H 4.896561 4.341763 3.486149 4.329766 3.844078 16 H 4.270571 4.380361 2.919646 3.890964 2.745843 11 12 13 14 15 11 C 0.000000 12 H 1.106280 0.000000 13 H 1.103724 1.773565 0.000000 14 C 1.542583 2.174400 2.184116 0.000000 15 H 2.182429 2.425923 2.592394 1.106780 0.000000 16 H 2.180878 3.075935 2.432671 1.109709 1.773006 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 0.661432 1.312896 0.038334 2 6 0 -0.670158 1.305885 -0.046112 3 1 0 1.228061 2.241381 0.061491 4 1 0 -1.242310 2.230501 -0.099893 5 6 0 -1.492716 0.053400 -0.102366 6 1 0 -2.379760 0.156325 0.552977 7 1 0 -1.884657 -0.062888 -1.134533 8 6 0 -0.700830 -1.203922 0.297186 9 1 0 -1.246176 -2.110077 -0.020285 10 1 0 -0.624047 -1.250691 1.400168 11 6 0 0.711411 -1.195472 -0.311785 12 1 0 0.637300 -1.214315 -1.415418 13 1 0 1.260192 -2.105748 -0.014387 14 6 0 1.492145 0.061614 0.123820 15 1 0 2.403356 0.170841 -0.494828 16 1 0 1.840335 -0.061739 1.170244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6924243 4.5346402 2.5331178 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 146.3356608346 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001475 0.000750 -0.002035 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.609552105098E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9997 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 0.004756380 0.001210401 -0.000205245 2 6 -0.002377741 0.000329973 0.000310454 3 1 0.000239983 -0.000181840 -0.000265616 4 1 -0.000297366 -0.000135595 -0.000082582 5 6 0.000887025 0.001142231 0.000396309 6 1 -0.000272941 0.000238425 0.000010469 7 1 -0.000167779 0.000195656 0.000163654 8 6 0.001472672 -0.001848395 0.000097490 9 1 0.000037767 0.000120199 -0.000133214 10 1 0.000090312 0.000379139 -0.000209290 11 6 -0.002079655 -0.003398093 -0.000767553 12 1 0.000179206 0.000301990 0.000154249 13 1 0.000104379 -0.000084866 0.000088440 14 6 -0.002886282 0.001672653 0.000430146 15 1 0.000160353 0.000341742 0.000055148 16 1 0.000153687 -0.000283619 -0.000042858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756380 RMS 0.001179341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196893 RMS 0.000639937 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.28D-05 DEPred=-8.89D-05 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 4.0363D+00 7.0313D-01 Trust test= 5.94D-01 RLast= 2.34D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00298 0.00434 0.01901 0.01969 Eigenvalues --- 0.03098 0.03234 0.03448 0.03688 0.03721 Eigenvalues --- 0.03992 0.04386 0.05686 0.08772 0.09947 Eigenvalues --- 0.10072 0.10432 0.10518 0.10735 0.10940 Eigenvalues --- 0.11112 0.12274 0.13560 0.14466 0.14819 Eigenvalues --- 0.16783 0.26637 0.27579 0.29078 0.29114 Eigenvalues --- 0.29148 0.29239 0.29658 0.30609 0.31206 Eigenvalues --- 0.31583 0.52127 0.58352 0.65309 0.68680 Eigenvalues --- 0.95005 2.14701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.11206280D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71578 0.24797 0.03624 Iteration 1 RMS(Cart)= 0.01150720 RMS(Int)= 0.00006884 Iteration 2 RMS(Cart)= 0.00008531 RMS(Int)= 0.00002410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52143 0.00277 0.00106 0.00098 0.00204 2.52347 R2 2.05597 0.00025 -0.00030 0.00014 -0.00016 2.05581 R3 2.84283 -0.00274 0.00210 -0.00473 -0.00264 2.84019 R4 2.05726 0.00031 0.00004 -0.00021 -0.00016 2.05709 R5 2.83364 0.00033 0.00130 -0.00031 0.00098 2.83462 R6 2.09318 0.00024 0.00073 -0.00043 0.00029 2.09347 R7 2.09794 0.00024 0.00015 -0.00084 -0.00069 2.09726 R8 2.90771 -0.00104 -0.00040 0.00096 0.00057 2.90828 R9 2.08668 0.00006 0.00074 -0.00072 0.00002 2.08670 R10 2.09125 0.00022 0.00026 -0.00087 -0.00061 2.09063 R11 2.90634 -0.00195 -0.00170 0.00088 -0.00082 2.90551 R12 2.09057 0.00016 0.00040 -0.00036 0.00003 2.09060 R13 2.08574 -0.00001 0.00062 -0.00060 0.00002 2.08576 R14 2.91506 -0.00320 -0.00068 -0.00136 -0.00204 2.91302 R15 2.09151 0.00005 0.00010 -0.00030 -0.00020 2.09131 R16 2.09705 0.00008 0.00027 -0.00031 -0.00004 2.09701 A1 2.12421 0.00035 0.00054 -0.00080 -0.00029 2.12391 A2 2.15354 -0.00029 -0.00136 0.00020 -0.00110 2.15244 A3 2.00538 -0.00007 0.00083 0.00062 0.00142 2.00680 A4 2.12135 0.00049 0.00082 -0.00031 0.00047 2.12182 A5 2.15821 -0.00078 0.00004 -0.00044 -0.00033 2.15788 A6 2.00343 0.00029 -0.00091 0.00089 -0.00005 2.00337 A7 1.91717 0.00033 -0.00008 -0.00137 -0.00147 1.91570 A8 1.89234 0.00024 0.00071 0.00237 0.00307 1.89541 A9 1.97194 -0.00056 -0.00044 -0.00108 -0.00143 1.97052 A10 1.85155 -0.00017 -0.00176 0.00155 -0.00020 1.85135 A11 1.91181 0.00002 -0.00108 0.00067 -0.00044 1.91137 A12 1.91508 0.00016 0.00257 -0.00199 0.00058 1.91566 A13 1.91956 -0.00025 -0.00023 0.00043 0.00016 1.91972 A14 1.90610 0.00036 0.00262 0.00089 0.00351 1.90961 A15 1.94472 0.00014 -0.00133 -0.00529 -0.00654 1.93818 A16 1.86099 -0.00012 -0.00251 0.00192 -0.00059 1.86040 A17 1.92215 -0.00005 0.00009 0.00099 0.00105 1.92320 A18 1.90834 -0.00009 0.00134 0.00141 0.00274 1.91108 A19 1.91071 -0.00005 0.00138 0.00000 0.00135 1.91206 A20 1.92340 -0.00033 0.00044 0.00107 0.00149 1.92489 A21 1.93629 0.00080 -0.00265 -0.00244 -0.00502 1.93127 A22 1.86300 0.00001 -0.00153 0.00092 -0.00059 1.86241 A23 1.90657 0.00014 0.00177 0.00070 0.00247 1.90904 A24 1.92235 -0.00060 0.00068 -0.00012 0.00053 1.92288 A25 1.96308 0.00040 -0.00401 -0.00066 -0.00460 1.95848 A26 1.91854 -0.00002 0.00213 0.00040 0.00251 1.92105 A27 1.89579 -0.00011 0.00082 0.00001 0.00081 1.89661 A28 1.91694 -0.00032 0.00100 -0.00021 0.00075 1.91768 A29 1.91187 0.00004 0.00083 0.00046 0.00129 1.91316 A30 1.85431 -0.00001 -0.00058 0.00006 -0.00051 1.85380 D1 0.00505 -0.00002 -0.00107 0.00665 0.00560 0.01064 D2 3.12455 -0.00005 -0.00330 0.01449 0.01121 3.13576 D3 3.13435 0.00002 0.00056 0.00897 0.00954 -3.13929 D4 -0.02934 -0.00002 -0.00167 0.01681 0.01516 -0.01418 D5 0.29751 -0.00009 0.01275 -0.00930 0.00346 0.30097 D6 2.43934 -0.00023 0.01276 -0.00975 0.00303 2.44237 D7 -1.82178 -0.00032 0.01372 -0.00946 0.00426 -1.81752 D8 -2.85561 -0.00005 0.01428 -0.00714 0.00716 -2.84845 D9 -0.71378 -0.00019 0.01429 -0.00759 0.00672 -0.70706 D10 1.30829 -0.00028 0.01525 -0.00730 0.00795 1.31624 D11 2.39208 0.00002 -0.00830 -0.00864 -0.01693 2.37515 D12 -1.87503 0.00013 -0.01004 -0.00620 -0.01625 -1.89128 D13 0.25167 0.00014 -0.00654 -0.00776 -0.01429 0.23739 D14 -0.77025 -0.00002 -0.01037 -0.00130 -0.01166 -0.78191 D15 1.24582 0.00010 -0.01211 0.00114 -0.01098 1.23484 D16 -2.91066 0.00011 -0.00861 -0.00041 -0.00901 -2.91967 D17 -2.87102 0.00003 0.00350 -0.00364 -0.00015 -2.87116 D18 1.37558 0.00010 0.00515 -0.00672 -0.00157 1.37400 D19 -0.73443 -0.00011 0.00256 -0.00568 -0.00312 -0.73756 D20 1.26878 -0.00002 0.00470 -0.00162 0.00306 1.27184 D21 -0.76781 0.00005 0.00634 -0.00470 0.00164 -0.76617 D22 -2.87782 -0.00016 0.00375 -0.00366 0.00009 -2.87774 D23 -0.75715 0.00008 0.00598 -0.00275 0.00323 -0.75392 D24 -2.79374 0.00015 0.00762 -0.00583 0.00180 -2.79194 D25 1.37944 -0.00007 0.00504 -0.00479 0.00025 1.37969 D26 -1.09578 0.00012 0.00798 0.01273 0.02071 -1.07507 D27 -3.13975 0.00034 0.00876 0.01098 0.01975 -3.11999 D28 1.00967 0.00078 0.00939 0.01205 0.02147 1.03113 D29 1.03931 -0.00013 0.00685 0.01036 0.01720 1.05651 D30 -1.00466 0.00008 0.00763 0.00861 0.01624 -0.98841 D31 -3.13843 0.00052 0.00826 0.00968 0.01795 -3.12047 D32 3.07871 -0.00036 0.00464 0.01408 0.01871 3.09742 D33 1.03474 -0.00014 0.00542 0.01233 0.01776 1.05250 D34 -1.09903 0.00030 0.00606 0.01340 0.01947 -1.07956 D35 -0.77486 -0.00045 -0.01591 -0.00579 -0.02171 -0.79657 D36 -2.91760 -0.00048 -0.01658 -0.00568 -0.02227 -2.93986 D37 1.33523 -0.00030 -0.01694 -0.00589 -0.02282 1.31240 D38 1.33304 0.00008 -0.01473 -0.00688 -0.02161 1.31143 D39 -0.80970 0.00005 -0.01540 -0.00678 -0.02217 -0.83186 D40 -2.84006 0.00023 -0.01575 -0.00699 -0.02272 -2.86278 D41 -2.90924 -0.00017 -0.01514 -0.00541 -0.02056 -2.92981 D42 1.23121 -0.00020 -0.01581 -0.00531 -0.02112 1.21009 D43 -0.79916 -0.00002 -0.01616 -0.00552 -0.02168 -0.82083 Item Value Threshold Converged? Maximum Force 0.003197 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.047707 0.001800 NO RMS Displacement 0.011531 0.001200 NO Predicted change in Energy=-3.106288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556380 -1.183642 -0.047115 2 6 0 -1.835992 -0.819843 0.068789 3 1 0 -0.260399 -2.229983 -0.079714 4 1 0 -2.633397 -1.556927 0.145128 5 6 0 -2.292035 0.608051 0.125223 6 1 0 -3.181284 0.743076 -0.521511 7 1 0 -2.627235 0.831978 1.159243 8 6 0 -1.195884 1.603855 -0.293506 9 1 0 -1.472655 2.624974 0.022799 10 1 0 -1.120018 1.624598 -1.397023 11 6 0 0.164329 1.212598 0.307109 12 1 0 0.101938 1.235902 1.411401 13 1 0 0.936013 1.946597 0.017320 14 6 0 0.575367 -0.200285 -0.152294 15 1 0 1.440530 -0.552113 0.441373 16 1 0 0.917611 -0.164146 -1.207270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335362 0.000000 3 H 1.087887 2.119680 0.000000 4 H 2.119033 1.088566 2.476829 0.000000 5 C 2.500473 1.500014 3.496282 2.191815 0.000000 6 H 3.290504 2.144990 4.191162 2.456543 1.107818 7 H 3.131528 2.131589 4.063562 2.595252 1.109820 8 C 2.870508 2.532846 3.952108 3.499912 1.538995 9 H 3.917908 3.464231 5.005066 4.341726 2.179415 10 H 3.166409 2.938794 4.163177 3.845861 2.173528 11 C 2.527224 2.861625 3.490185 3.940023 2.536195 12 H 2.900834 3.127981 3.790392 4.109184 2.789185 13 H 3.468398 3.916612 4.345647 5.003170 3.496232 14 C 1.502965 2.499476 2.196235 3.496442 2.992059 15 H 2.150604 3.308488 2.445391 4.206458 3.921475 16 H 2.134942 3.104930 2.631877 4.047033 3.560007 6 7 8 9 10 6 H 0.000000 7 H 1.771951 0.000000 8 C 2.175946 2.180606 0.000000 9 H 2.599467 2.416484 1.104235 0.000000 10 H 2.406745 3.071555 1.106316 1.772287 0.000000 11 C 3.478533 2.943439 1.537531 2.180678 2.173329 12 H 3.841689 2.770401 2.174038 2.517356 3.087314 13 H 4.323302 3.904242 2.181529 2.502380 2.516210 14 C 3.890846 3.611420 2.532231 3.493872 2.784578 15 H 4.895490 4.356346 3.484096 4.330789 3.830688 16 H 4.253734 4.377051 2.903042 3.873710 2.718003 11 12 13 14 15 11 C 0.000000 12 H 1.106298 0.000000 13 H 1.103734 1.773198 0.000000 14 C 1.541506 2.175295 2.183561 0.000000 15 H 2.181953 2.435113 2.584165 1.106675 0.000000 16 H 2.180872 3.079431 2.440327 1.109690 1.772565 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 0.680499 1.301956 0.041124 2 6 0 -0.651540 1.313326 -0.052324 3 1 0 1.259466 2.222617 0.067209 4 1 0 -1.210475 2.245267 -0.115989 5 6 0 -1.491848 0.071654 -0.098974 6 1 0 -2.372137 0.190034 0.563096 7 1 0 -1.893878 -0.045275 -1.126788 8 6 0 -0.713323 -1.193816 0.302262 9 1 0 -1.271538 -2.094682 -0.007852 10 1 0 -0.627788 -1.238942 1.404343 11 6 0 0.691710 -1.199001 -0.322123 12 1 0 0.606697 -1.199930 -1.425149 13 1 0 1.230428 -2.121494 -0.044602 14 6 0 1.491399 0.039515 0.128229 15 1 0 2.410481 0.135769 -0.480666 16 1 0 1.827357 -0.095168 1.177231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7012575 4.5367729 2.5407414 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 146.3929114992 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000548 -0.000654 0.006747 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.612937377929E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9997 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 0.002899492 0.000706293 0.000292811 2 6 -0.001433624 0.000202985 -0.000080510 3 1 0.000209406 -0.000211603 -0.000136901 4 1 -0.000233392 -0.000130924 -0.000176412 5 6 0.000746289 0.000959377 -0.000098563 6 1 -0.000296279 0.000199585 0.000059955 7 1 -0.000105323 0.000102399 0.000219298 8 6 0.001019018 -0.001582685 0.000955893 9 1 0.000026524 0.000124687 -0.000148186 10 1 0.000057976 0.000242922 -0.000195753 11 6 -0.001429663 -0.002439447 -0.001249576 12 1 0.000199393 0.000247036 0.000122804 13 1 0.000095930 -0.000026714 0.000066291 14 6 -0.002164996 0.001618547 0.000356527 15 1 0.000147004 0.000201633 0.000111834 16 1 0.000262247 -0.000214092 -0.000099512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899492 RMS 0.000852794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002492633 RMS 0.000456582 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.39D-05 DEPred=-3.11D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 4.0363D+00 2.9214D-01 Trust test= 1.09D+00 RLast= 9.74D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00296 0.00667 0.01869 0.01968 Eigenvalues --- 0.03204 0.03237 0.03457 0.03690 0.03721 Eigenvalues --- 0.04027 0.04320 0.05569 0.08685 0.09916 Eigenvalues --- 0.10051 0.10250 0.10498 0.10628 0.10928 Eigenvalues --- 0.11108 0.12353 0.13549 0.14291 0.14895 Eigenvalues --- 0.16662 0.26569 0.27445 0.29071 0.29112 Eigenvalues --- 0.29137 0.29239 0.29468 0.30600 0.31199 Eigenvalues --- 0.31861 0.44102 0.58395 0.64940 0.68703 Eigenvalues --- 0.94875 1.57684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.75635895D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10005 -0.10851 0.01743 -0.00897 Iteration 1 RMS(Cart)= 0.00263846 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52347 0.00175 0.00017 0.00095 0.00112 2.52458 R2 2.05581 0.00026 -0.00002 0.00029 0.00027 2.05608 R3 2.84019 -0.00159 -0.00016 -0.00345 -0.00360 2.83659 R4 2.05709 0.00025 -0.00002 0.00004 0.00002 2.05711 R5 2.83462 0.00030 0.00011 -0.00032 -0.00021 2.83440 R6 2.09347 0.00023 -0.00001 0.00008 0.00007 2.09354 R7 2.09726 0.00026 -0.00008 0.00004 -0.00004 2.09722 R8 2.90828 -0.00092 0.00012 0.00016 0.00027 2.90855 R9 2.08670 0.00007 -0.00003 0.00024 0.00021 2.08691 R10 2.09063 0.00020 -0.00009 -0.00008 -0.00017 2.09047 R11 2.90551 -0.00164 0.00000 0.00000 0.00000 2.90552 R12 2.09060 0.00012 -0.00004 0.00029 0.00025 2.09085 R13 2.08576 0.00003 -0.00003 0.00042 0.00039 2.08615 R14 2.91302 -0.00249 -0.00006 -0.00194 -0.00200 2.91102 R15 2.09131 0.00011 -0.00005 0.00023 0.00017 2.09149 R16 2.09701 0.00017 -0.00003 0.00050 0.00047 2.09748 A1 2.12391 0.00029 -0.00001 -0.00097 -0.00097 2.12294 A2 2.15244 -0.00026 -0.00010 0.00042 0.00030 2.15274 A3 2.00680 -0.00003 0.00012 0.00052 0.00065 2.00745 A4 2.12182 0.00032 0.00005 0.00021 0.00028 2.12210 A5 2.15788 -0.00054 -0.00006 -0.00031 -0.00040 2.15748 A6 2.00337 0.00022 0.00002 0.00007 0.00010 2.00348 A7 1.91570 0.00030 -0.00002 0.00089 0.00088 1.91658 A8 1.89541 0.00010 0.00029 0.00021 0.00050 1.89591 A9 1.97052 -0.00043 -0.00035 -0.00060 -0.00098 1.96953 A10 1.85135 -0.00014 0.00002 -0.00053 -0.00051 1.85084 A11 1.91137 0.00003 0.00001 0.00026 0.00028 1.91165 A12 1.91566 0.00016 0.00008 -0.00023 -0.00015 1.91551 A13 1.91972 -0.00017 0.00007 -0.00120 -0.00112 1.91860 A14 1.90961 0.00010 0.00040 0.00191 0.00231 1.91192 A15 1.93818 0.00034 -0.00094 -0.00080 -0.00177 1.93640 A16 1.86040 -0.00006 0.00003 -0.00084 -0.00082 1.85958 A17 1.92320 -0.00008 0.00018 0.00019 0.00037 1.92358 A18 1.91108 -0.00015 0.00031 0.00079 0.00111 1.91219 A19 1.91206 -0.00009 0.00018 -0.00043 -0.00024 1.91182 A20 1.92489 -0.00017 0.00023 0.00003 0.00026 1.92515 A21 1.93127 0.00058 -0.00081 0.00174 0.00090 1.93217 A22 1.86241 -0.00002 0.00002 -0.00100 -0.00098 1.86143 A23 1.90904 0.00005 0.00031 0.00122 0.00154 1.91057 A24 1.92288 -0.00038 0.00011 -0.00165 -0.00153 1.92134 A25 1.95848 0.00032 -0.00056 0.00031 -0.00026 1.95822 A26 1.92105 0.00002 0.00029 0.00197 0.00227 1.92332 A27 1.89661 -0.00012 0.00007 -0.00136 -0.00128 1.89532 A28 1.91768 -0.00029 0.00011 -0.00029 -0.00018 1.91750 A29 1.91316 0.00008 0.00011 0.00036 0.00047 1.91363 A30 1.85380 -0.00003 0.00000 -0.00108 -0.00108 1.85272 D1 0.01064 -0.00005 0.00032 -0.00363 -0.00332 0.00733 D2 3.13576 -0.00015 0.00063 -0.00568 -0.00506 3.13070 D3 -3.13929 -0.00014 0.00053 -0.00710 -0.00657 3.13732 D4 -0.01418 -0.00025 0.00084 -0.00915 -0.00831 -0.02249 D5 0.30097 0.00006 0.00062 0.00339 0.00401 0.30499 D6 2.44237 -0.00007 0.00059 0.00465 0.00524 2.44761 D7 -1.81752 -0.00017 0.00079 0.00367 0.00446 -1.81306 D8 -2.84845 -0.00003 0.00082 0.00013 0.00095 -2.84751 D9 -0.70706 -0.00016 0.00079 0.00139 0.00217 -0.70489 D10 1.31624 -0.00025 0.00099 0.00041 0.00140 1.31764 D11 2.37515 0.00012 -0.00048 0.00928 0.00879 2.38394 D12 -1.89128 0.00017 -0.00031 0.00925 0.00895 -1.88234 D13 0.23739 0.00015 -0.00024 0.00871 0.00847 0.24586 D14 -0.78191 0.00002 -0.00019 0.00736 0.00716 -0.77475 D15 1.23484 0.00007 -0.00001 0.00733 0.00732 1.24216 D16 -2.91967 0.00006 0.00005 0.00679 0.00684 -2.91283 D17 -2.87116 0.00003 -0.00127 -0.00133 -0.00260 -2.87376 D18 1.37400 0.00014 -0.00158 -0.00073 -0.00231 1.37170 D19 -0.73756 0.00004 -0.00163 -0.00246 -0.00408 -0.74163 D20 1.27184 -0.00008 -0.00101 -0.00225 -0.00326 1.26859 D21 -0.76617 0.00002 -0.00132 -0.00165 -0.00297 -0.76914 D22 -2.87774 -0.00007 -0.00137 -0.00338 -0.00474 -2.88248 D23 -0.75392 -0.00002 -0.00108 -0.00164 -0.00272 -0.75664 D24 -2.79194 0.00009 -0.00139 -0.00104 -0.00243 -2.79437 D25 1.37969 -0.00001 -0.00144 -0.00276 -0.00420 1.37548 D26 -1.07507 -0.00001 0.00313 -0.00395 -0.00083 -1.07590 D27 -3.11999 0.00017 0.00286 -0.00249 0.00036 -3.11963 D28 1.03113 0.00036 0.00312 -0.00160 0.00151 1.03264 D29 1.05651 -0.00005 0.00270 -0.00589 -0.00319 1.05332 D30 -0.98841 0.00013 0.00243 -0.00443 -0.00200 -0.99041 D31 -3.12047 0.00032 0.00269 -0.00354 -0.00085 -3.12132 D32 3.09742 -0.00025 0.00303 -0.00634 -0.00331 3.09411 D33 1.05250 -0.00008 0.00276 -0.00488 -0.00212 1.05038 D34 -1.07956 0.00012 0.00302 -0.00399 -0.00097 -1.08053 D35 -0.79657 -0.00017 -0.00257 0.00127 -0.00129 -0.79787 D36 -2.93986 -0.00021 -0.00264 -0.00126 -0.00390 -2.94377 D37 1.31240 -0.00006 -0.00277 0.00000 -0.00276 1.30964 D38 1.31143 0.00012 -0.00265 0.00263 -0.00002 1.31141 D39 -0.83186 0.00007 -0.00272 0.00010 -0.00263 -0.83449 D40 -2.86278 0.00023 -0.00285 0.00136 -0.00149 -2.86427 D41 -2.92981 -0.00010 -0.00238 0.00118 -0.00120 -2.93100 D42 1.21009 -0.00014 -0.00245 -0.00135 -0.00380 1.20628 D43 -0.82083 0.00002 -0.00258 -0.00008 -0.00267 -0.82350 Item Value Threshold Converged? Maximum Force 0.002493 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.015059 0.001800 NO RMS Displacement 0.002639 0.001200 NO Predicted change in Energy=-1.188758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555183 -1.182935 -0.045153 2 6 0 -1.835957 -0.819605 0.066102 3 1 0 -0.259484 -2.229563 -0.075892 4 1 0 -2.633695 -1.556874 0.137159 5 6 0 -2.291855 0.608070 0.126170 6 1 0 -3.183451 0.744905 -0.517002 7 1 0 -2.623382 0.831069 1.161553 8 6 0 -1.196056 1.603513 -0.294856 9 1 0 -1.473262 2.624547 0.021736 10 1 0 -1.120166 1.625501 -1.398258 11 6 0 0.163414 1.211434 0.306912 12 1 0 0.100521 1.237198 1.411254 13 1 0 0.936375 1.944309 0.016893 14 6 0 0.574876 -0.200628 -0.151080 15 1 0 1.441966 -0.550342 0.441194 16 1 0 0.915846 -0.165907 -1.206780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335953 0.000000 3 H 1.088032 2.119767 0.000000 4 H 2.119736 1.088577 2.476848 0.000000 5 C 2.500616 1.499902 3.496216 2.191793 0.000000 6 H 3.293479 2.145563 4.194237 2.455269 1.107853 7 H 3.128865 2.131848 4.060388 2.598415 1.109800 8 C 2.870081 2.532048 3.951910 3.498784 1.539138 9 H 3.917175 3.463481 5.004515 4.340991 2.178802 10 H 3.168187 2.938579 4.165446 3.843928 2.175293 11 C 2.524546 2.860174 3.487957 3.939056 2.534771 12 H 2.899675 3.128869 3.789412 4.111702 2.787599 13 H 3.465293 3.915032 4.342799 5.001815 3.495561 14 C 1.501060 2.498483 2.195083 3.495341 2.991489 15 H 2.150654 3.310284 2.445832 4.209104 3.922063 16 H 2.132522 3.101608 2.630397 4.042302 3.558812 6 7 8 9 10 6 H 0.000000 7 H 1.771623 0.000000 8 C 2.176304 2.180609 0.000000 9 H 2.597699 2.416303 1.104347 0.000000 10 H 2.410230 3.073013 1.106228 1.771766 0.000000 11 C 3.478216 2.939612 1.537533 2.181037 2.174082 12 H 3.839921 2.765310 2.173961 2.516404 3.087752 13 H 4.323955 3.901464 2.181878 2.503817 2.516675 14 C 3.892679 3.607804 2.532152 3.493758 2.786281 15 H 4.897989 4.353650 3.484254 4.330638 3.831762 16 H 4.255539 4.373682 2.902169 3.873464 2.718667 11 12 13 14 15 11 C 0.000000 12 H 1.106432 0.000000 13 H 1.103942 1.772823 0.000000 14 C 1.540446 2.175601 2.181663 0.000000 15 H 2.180959 2.436348 2.580492 1.106768 0.000000 16 H 2.180478 3.080188 2.439428 1.109941 1.772120 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 0.689300 1.296672 0.039558 2 6 0 -0.643493 1.316929 -0.050007 3 1 0 1.273635 2.214148 0.064147 4 1 0 -1.196877 2.252515 -0.108696 5 6 0 -1.491184 0.080585 -0.100813 6 1 0 -2.373950 0.203272 0.557222 7 1 0 -1.889551 -0.034035 -1.130289 8 6 0 -0.720820 -1.189176 0.303158 9 1 0 -1.284731 -2.086409 -0.007582 10 1 0 -0.636548 -1.236039 1.405175 11 6 0 0.684028 -1.201910 -0.321541 12 1 0 0.598472 -1.204516 -1.424656 13 1 0 1.218500 -2.126966 -0.043515 14 6 0 1.491134 0.030797 0.127889 15 1 0 2.412406 0.118873 -0.479100 16 1 0 1.824847 -0.104228 1.177829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7056784 4.5371384 2.5421729 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 146.4102556194 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000018 0.000140 0.003067 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.614611046851E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9997 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 0.001388710 -0.000079023 0.000266039 2 6 -0.000938022 -0.000037898 0.000077736 3 1 0.000176780 -0.000215311 -0.000175717 4 1 -0.000154757 -0.000129889 -0.000093272 5 6 0.000730660 0.001048100 -0.000501398 6 1 -0.000245431 0.000173649 0.000051796 7 1 -0.000081699 0.000052200 0.000236718 8 6 0.000891500 -0.001482810 0.001221362 9 1 0.000113124 0.000140256 -0.000162360 10 1 0.000012258 0.000077888 -0.000140116 11 6 -0.001227418 -0.001573587 -0.001194085 12 1 0.000190907 0.000143737 0.000070422 13 1 0.000010141 0.000083985 0.000085113 14 6 -0.001315939 0.001811388 0.000231287 15 1 0.000116875 0.000116793 0.000154429 16 1 0.000332312 -0.000129480 -0.000127953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811388 RMS 0.000652067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858424 RMS 0.000345650 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 6 7 8 9 DE= -1.67D-05 DEPred=-1.19D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 4.0363D+00 8.7098D-02 Trust test= 1.41D+00 RLast= 2.90D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00303 0.00690 0.01868 0.01968 Eigenvalues --- 0.03230 0.03266 0.03458 0.03639 0.03699 Eigenvalues --- 0.03996 0.04449 0.05200 0.08686 0.09977 Eigenvalues --- 0.10049 0.10283 0.10492 0.10581 0.10940 Eigenvalues --- 0.11134 0.12422 0.13560 0.14557 0.14968 Eigenvalues --- 0.16869 0.26474 0.27240 0.29060 0.29121 Eigenvalues --- 0.29163 0.29209 0.29287 0.30693 0.30947 Eigenvalues --- 0.31368 0.43892 0.59466 0.64729 0.69192 Eigenvalues --- 0.94387 1.07261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.25331367D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63346 -0.42718 -0.12282 -0.07100 -0.01247 Iteration 1 RMS(Cart)= 0.00672370 RMS(Int)= 0.00003008 Iteration 2 RMS(Cart)= 0.00002973 RMS(Int)= 0.00001923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52458 0.00113 0.00080 -0.00007 0.00074 2.52533 R2 2.05608 0.00026 0.00023 0.00029 0.00052 2.05660 R3 2.83659 -0.00034 -0.00343 0.00027 -0.00316 2.83344 R4 2.05711 0.00020 -0.00003 0.00008 0.00004 2.05715 R5 2.83440 0.00044 -0.00032 0.00010 -0.00022 2.83418 R6 2.09354 0.00019 -0.00012 0.00028 0.00016 2.09370 R7 2.09722 0.00026 -0.00021 0.00042 0.00020 2.09742 R8 2.90855 -0.00088 0.00042 -0.00068 -0.00027 2.90828 R9 2.08691 0.00005 -0.00009 0.00029 0.00020 2.08712 R10 2.09047 0.00014 -0.00031 0.00046 0.00015 2.09062 R11 2.90552 -0.00164 0.00036 -0.00070 -0.00034 2.90517 R12 2.09085 0.00006 0.00004 0.00029 0.00033 2.09119 R13 2.08615 0.00004 0.00006 0.00038 0.00044 2.08659 R14 2.91102 -0.00186 -0.00146 -0.00093 -0.00239 2.90863 R15 2.09149 0.00014 0.00003 0.00066 0.00070 2.09218 R16 2.09748 0.00022 0.00021 0.00040 0.00061 2.09809 A1 2.12294 0.00032 -0.00083 0.00007 -0.00074 2.12220 A2 2.15274 -0.00038 0.00037 0.00027 0.00060 2.15333 A3 2.00745 0.00006 0.00045 -0.00034 0.00013 2.00758 A4 2.12210 0.00025 0.00003 0.00050 0.00056 2.12266 A5 2.15748 -0.00050 -0.00034 -0.00079 -0.00119 2.15629 A6 2.00348 0.00025 0.00033 0.00028 0.00064 2.00411 A7 1.91658 0.00018 0.00030 0.00055 0.00088 1.91746 A8 1.89591 0.00002 0.00074 0.00045 0.00119 1.89711 A9 1.96953 -0.00018 -0.00082 -0.00131 -0.00220 1.96733 A10 1.85084 -0.00009 0.00017 -0.00089 -0.00073 1.85011 A11 1.91165 0.00002 0.00042 0.00030 0.00075 1.91239 A12 1.91551 0.00005 -0.00074 0.00092 0.00020 1.91571 A13 1.91860 -0.00010 -0.00060 0.00087 0.00029 1.91889 A14 1.91192 -0.00004 0.00141 0.00009 0.00151 1.91343 A15 1.93640 0.00045 -0.00213 -0.00053 -0.00272 1.93368 A16 1.85958 0.00000 0.00013 -0.00109 -0.00097 1.85861 A17 1.92358 -0.00019 0.00044 0.00012 0.00058 1.92416 A18 1.91219 -0.00013 0.00087 0.00052 0.00141 1.91359 A19 1.91182 -0.00005 -0.00028 0.00015 -0.00011 1.91170 A20 1.92515 -0.00013 0.00036 0.00025 0.00062 1.92577 A21 1.93217 0.00036 0.00027 0.00003 0.00025 1.93242 A22 1.86143 -0.00004 -0.00027 -0.00123 -0.00151 1.85992 A23 1.91057 0.00002 0.00097 0.00019 0.00117 1.91174 A24 1.92134 -0.00019 -0.00105 0.00056 -0.00047 1.92088 A25 1.95822 0.00032 0.00007 0.00166 0.00168 1.95990 A26 1.92332 -0.00001 0.00133 -0.00085 0.00049 1.92381 A27 1.89532 -0.00008 -0.00089 0.00045 -0.00043 1.89489 A28 1.91750 -0.00024 -0.00025 -0.00086 -0.00109 1.91642 A29 1.91363 0.00002 0.00031 0.00045 0.00077 1.91440 A30 1.85272 -0.00003 -0.00061 -0.00098 -0.00159 1.85112 D1 0.00733 -0.00003 -0.00067 0.00089 0.00021 0.00754 D2 3.13070 -0.00006 0.00001 0.00042 0.00041 3.13112 D3 3.13732 -0.00013 -0.00244 0.00131 -0.00113 3.13619 D4 -0.02249 -0.00016 -0.00176 0.00084 -0.00093 -0.02342 D5 0.30499 0.00006 -0.00051 -0.00783 -0.00835 0.29664 D6 2.44761 -0.00004 0.00018 -0.00839 -0.00822 2.43939 D7 -1.81306 -0.00012 -0.00033 -0.00977 -0.01010 -1.82316 D8 -2.84751 -0.00004 -0.00218 -0.00743 -0.00962 -2.85713 D9 -0.70489 -0.00013 -0.00149 -0.00799 -0.00949 -0.71438 D10 1.31764 -0.00022 -0.00200 -0.00937 -0.01137 1.30626 D11 2.38394 0.00005 0.00478 0.00729 0.01206 2.39600 D12 -1.88234 0.00006 0.00556 0.00678 0.01234 -1.86999 D13 0.24586 0.00001 0.00459 0.00740 0.01199 0.25785 D14 -0.77475 0.00002 0.00541 0.00685 0.01225 -0.76250 D15 1.24216 0.00003 0.00619 0.00633 0.01253 1.25469 D16 -2.91283 -0.00002 0.00522 0.00696 0.01218 -2.90065 D17 -2.87376 0.00003 -0.00295 -0.00859 -0.01153 -2.88529 D18 1.37170 0.00012 -0.00358 -0.00783 -0.01142 1.36028 D19 -0.74163 0.00002 -0.00423 -0.00820 -0.01242 -0.75405 D20 1.26859 -0.00010 -0.00307 -0.00862 -0.01169 1.25690 D21 -0.76914 -0.00001 -0.00371 -0.00786 -0.01157 -0.78072 D22 -2.88248 -0.00011 -0.00436 -0.00823 -0.01257 -2.89505 D23 -0.75664 -0.00003 -0.00310 -0.00825 -0.01135 -0.76799 D24 -2.79437 0.00005 -0.00373 -0.00749 -0.01124 -2.80561 D25 1.37548 -0.00005 -0.00438 -0.00786 -0.01224 1.36325 D26 -1.07590 0.00000 0.00155 0.00092 0.00247 -1.07342 D27 -3.11963 0.00014 0.00184 0.00218 0.00402 -3.11562 D28 1.03264 0.00022 0.00275 0.00128 0.00402 1.03666 D29 1.05332 0.00004 -0.00034 0.00175 0.00141 1.05473 D30 -0.99041 0.00019 -0.00005 0.00301 0.00295 -0.98746 D31 -3.12132 0.00026 0.00085 0.00211 0.00295 -3.11837 D32 3.09411 -0.00016 0.00059 0.00081 0.00141 3.09552 D33 1.05038 -0.00001 0.00088 0.00207 0.00295 1.05333 D34 -1.08053 0.00007 0.00178 0.00117 0.00295 -1.07758 D35 -0.79787 -0.00008 -0.00061 0.00658 0.00598 -0.79188 D36 -2.94377 -0.00011 -0.00218 0.00714 0.00497 -2.93880 D37 1.30964 0.00004 -0.00148 0.00856 0.00707 1.31671 D38 1.31141 0.00010 -0.00015 0.00692 0.00676 1.31817 D39 -0.83449 0.00007 -0.00172 0.00747 0.00575 -0.82874 D40 -2.86427 0.00022 -0.00102 0.00889 0.00785 -2.85642 D41 -2.93100 -0.00004 -0.00053 0.00587 0.00534 -2.92566 D42 1.20628 -0.00007 -0.00210 0.00642 0.00433 1.21061 D43 -0.82350 0.00008 -0.00140 0.00784 0.00644 -0.81706 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.026381 0.001800 NO RMS Displacement 0.006727 0.001200 NO Predicted change in Energy=-1.142939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555105 -1.181771 -0.048737 2 6 0 -1.836522 -0.819261 0.062519 3 1 0 -0.259910 -2.228612 -0.086089 4 1 0 -2.634713 -1.556666 0.127114 5 6 0 -2.291030 0.608359 0.130931 6 1 0 -3.188803 0.748385 -0.503042 7 1 0 -2.612505 0.829993 1.169885 8 6 0 -1.196750 1.601752 -0.298291 9 1 0 -1.473679 2.624753 0.012516 10 1 0 -1.121909 1.618279 -1.401939 11 6 0 0.161957 1.211600 0.305984 12 1 0 0.098124 1.241856 1.410335 13 1 0 0.935730 1.943668 0.015198 14 6 0 0.574216 -0.200392 -0.147225 15 1 0 1.437774 -0.549251 0.451368 16 1 0 0.923631 -0.168002 -1.200575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336346 0.000000 3 H 1.088307 2.119920 0.000000 4 H 2.120434 1.088599 2.477228 0.000000 5 C 2.500056 1.499785 3.495847 2.192137 0.000000 6 H 3.296705 2.146168 4.196996 2.453033 1.107937 7 H 3.124921 2.132709 4.057985 2.604613 1.109907 8 C 2.867401 2.529979 3.948973 3.496328 1.538997 9 H 3.916268 3.463435 5.003809 4.341128 2.178974 10 H 3.161124 2.932049 4.156089 3.834952 2.176345 11 C 2.523535 2.859648 3.488086 3.939118 2.532132 12 H 2.903371 3.131719 3.796264 4.116647 2.783209 13 H 3.463386 3.914255 4.341397 5.001292 3.494056 14 C 1.499390 2.497728 2.193895 3.494562 2.990165 15 H 2.149826 3.308341 2.447701 4.207752 3.917489 16 H 2.130990 3.104511 2.624683 4.043879 3.565066 6 7 8 9 10 6 H 0.000000 7 H 1.771289 0.000000 8 C 2.176794 2.180715 0.000000 9 H 2.593878 2.420246 1.104455 0.000000 10 H 2.415943 3.075313 1.106306 1.771275 0.000000 11 C 3.478029 2.930800 1.537352 2.181383 2.175017 12 H 3.835155 2.752264 2.173850 2.517313 3.088537 13 H 4.325395 3.894040 2.182350 2.503825 2.519530 14 C 3.897062 3.598842 2.531179 3.492970 2.785446 15 H 4.898977 4.338588 3.482746 4.329371 3.832090 16 H 4.270648 4.372566 2.905540 3.875328 2.723157 11 12 13 14 15 11 C 0.000000 12 H 1.106608 0.000000 13 H 1.104176 1.772155 0.000000 14 C 1.539180 2.175486 2.180382 0.000000 15 H 2.179321 2.433587 2.580105 1.107136 0.000000 16 H 2.180176 3.079937 2.436678 1.110264 1.771612 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 0.688839 1.295818 0.041362 2 6 0 -0.644349 1.316404 -0.048111 3 1 0 1.272489 2.213889 0.071531 4 1 0 -1.198409 2.251944 -0.101300 5 6 0 -1.490329 0.079336 -0.105876 6 1 0 -2.380075 0.201113 0.543006 7 1 0 -1.878770 -0.038128 -1.138934 8 6 0 -0.720148 -1.187294 0.307624 9 1 0 -1.283923 -2.087071 0.003685 10 1 0 -0.635204 -1.227398 1.409935 11 6 0 0.683331 -1.201753 -0.319662 12 1 0 0.595499 -1.209622 -1.422751 13 1 0 1.219223 -2.125751 -0.039925 14 6 0 1.490635 0.031486 0.123573 15 1 0 2.408091 0.119490 -0.489843 16 1 0 1.833206 -0.102449 1.171138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7098958 4.5391498 2.5446277 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 146.4346859931 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000426 -0.000060 -0.000163 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.616121407128E-02 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9997 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 0.000209937 -0.000820536 0.000348389 2 6 -0.000669190 -0.000247405 0.000133891 3 1 0.000133971 -0.000161148 -0.000140046 4 1 -0.000075427 -0.000103622 -0.000075411 5 6 0.000483955 0.001132838 -0.000711206 6 1 -0.000162699 0.000152161 0.000051950 7 1 -0.000033269 -0.000017542 0.000191634 8 6 0.000759422 -0.001200602 0.001350420 9 1 0.000139079 0.000096633 -0.000140859 10 1 0.000012446 -0.000034440 -0.000045519 11 6 -0.001095244 -0.000728101 -0.001067797 12 1 0.000160399 0.000077536 0.000027074 13 1 -0.000074608 0.000116154 0.000056630 14 6 -0.000175004 0.001752277 -0.000010371 15 1 0.000081687 0.000033770 0.000137716 16 1 0.000304544 -0.000047974 -0.000106494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752277 RMS 0.000532640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509297 RMS 0.000286168 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= -1.51D-05 DEPred=-1.14D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 4.0363D+00 1.6898D-01 Trust test= 1.32D+00 RLast= 5.63D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00306 0.00707 0.01862 0.01968 Eigenvalues --- 0.03226 0.03263 0.03415 0.03645 0.03694 Eigenvalues --- 0.03902 0.04520 0.05039 0.08765 0.09958 Eigenvalues --- 0.10066 0.10416 0.10492 0.10620 0.10934 Eigenvalues --- 0.11191 0.12394 0.13559 0.14682 0.15005 Eigenvalues --- 0.16927 0.26757 0.26795 0.28689 0.29080 Eigenvalues --- 0.29130 0.29167 0.29243 0.30268 0.30757 Eigenvalues --- 0.31279 0.43754 0.60386 0.64449 0.69685 Eigenvalues --- 0.95150 0.96908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.86136866D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23349 -1.63963 0.11442 0.22335 0.06837 Iteration 1 RMS(Cart)= 0.00777283 RMS(Int)= 0.00003261 Iteration 2 RMS(Cart)= 0.00003814 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52533 0.00081 0.00007 0.00092 0.00098 2.52631 R2 2.05660 0.00020 0.00051 -0.00013 0.00038 2.05698 R3 2.83344 0.00079 -0.00112 0.00059 -0.00053 2.83291 R4 2.05715 0.00012 0.00010 -0.00019 -0.00009 2.05706 R5 2.83418 0.00061 -0.00018 0.00087 0.00068 2.83487 R6 2.09370 0.00012 0.00021 -0.00013 0.00007 2.09377 R7 2.09742 0.00019 0.00049 0.00014 0.00062 2.09805 R8 2.90828 -0.00074 -0.00064 -0.00066 -0.00131 2.90698 R9 2.08712 0.00001 0.00029 0.00007 0.00036 2.08748 R10 2.09062 0.00005 0.00046 0.00025 0.00071 2.09133 R11 2.90517 -0.00151 -0.00048 -0.00154 -0.00201 2.90317 R12 2.09119 0.00002 0.00035 0.00023 0.00058 2.09176 R13 2.08659 0.00001 0.00049 0.00022 0.00071 2.08730 R14 2.90863 -0.00107 -0.00157 -0.00139 -0.00295 2.90568 R15 2.09218 0.00013 0.00084 0.00012 0.00095 2.09314 R16 2.09809 0.00020 0.00061 -0.00007 0.00054 2.09863 A1 2.12220 0.00031 -0.00030 0.00044 0.00015 2.12235 A2 2.15333 -0.00042 0.00065 -0.00015 0.00047 2.15381 A3 2.00758 0.00011 -0.00036 -0.00030 -0.00065 2.00693 A4 2.12266 0.00017 0.00062 -0.00026 0.00038 2.12304 A5 2.15629 -0.00040 -0.00123 -0.00015 -0.00141 2.15488 A6 2.00411 0.00023 0.00058 0.00043 0.00103 2.00514 A7 1.91746 0.00012 0.00125 0.00042 0.00168 1.91915 A8 1.89711 -0.00007 0.00051 -0.00087 -0.00034 1.89677 A9 1.96733 -0.00001 -0.00217 0.00019 -0.00203 1.96530 A10 1.85011 -0.00004 -0.00098 0.00009 -0.00089 1.84921 A11 1.91239 0.00001 0.00075 0.00038 0.00115 1.91354 A12 1.91571 -0.00002 0.00071 -0.00022 0.00049 1.91620 A13 1.91889 -0.00010 0.00077 0.00027 0.00106 1.91995 A14 1.91343 -0.00013 0.00051 -0.00054 -0.00003 1.91340 A15 1.93368 0.00055 -0.00126 0.00130 0.00002 1.93370 A16 1.85861 0.00005 -0.00115 -0.00041 -0.00157 1.85705 A17 1.92416 -0.00023 0.00034 -0.00005 0.00030 1.92446 A18 1.91359 -0.00017 0.00081 -0.00066 0.00016 1.91375 A19 1.91170 -0.00006 -0.00010 0.00028 0.00018 1.91188 A20 1.92577 -0.00012 0.00039 -0.00052 -0.00013 1.92564 A21 1.93242 0.00029 0.00057 0.00115 0.00172 1.93414 A22 1.85992 -0.00002 -0.00155 -0.00089 -0.00244 1.85748 A23 1.91174 -0.00001 0.00054 0.00016 0.00068 1.91243 A24 1.92088 -0.00008 0.00008 -0.00025 -0.00016 1.92072 A25 1.95990 0.00016 0.00258 -0.00020 0.00237 1.96227 A26 1.92381 0.00001 -0.00055 -0.00027 -0.00082 1.92299 A27 1.89489 -0.00003 -0.00008 0.00008 0.00000 1.89489 A28 1.91642 -0.00014 -0.00124 -0.00008 -0.00133 1.91509 A29 1.91440 0.00002 0.00055 0.00076 0.00131 1.91571 A30 1.85112 -0.00003 -0.00145 -0.00029 -0.00174 1.84938 D1 0.00754 -0.00004 -0.00046 0.00039 -0.00008 0.00746 D2 3.13112 -0.00003 -0.00184 0.00200 0.00016 3.13128 D3 3.13619 -0.00017 -0.00176 -0.00084 -0.00262 3.13357 D4 -0.02342 -0.00017 -0.00314 0.00078 -0.00237 -0.02580 D5 0.29664 0.00008 -0.00996 0.00037 -0.00959 0.28705 D6 2.43939 0.00002 -0.01016 -0.00008 -0.01023 2.42916 D7 -1.82316 -0.00002 -0.01225 -0.00052 -0.01277 -1.83593 D8 -2.85713 -0.00005 -0.01118 -0.00078 -0.01197 -2.86909 D9 -0.71438 -0.00011 -0.01138 -0.00123 -0.01261 -0.72699 D10 1.30626 -0.00015 -0.01347 -0.00167 -0.01515 1.29111 D11 2.39600 0.00001 0.01552 -0.00193 0.01357 2.40957 D12 -1.86999 -0.00001 0.01532 -0.00208 0.01324 -1.85676 D13 0.25785 -0.00008 0.01514 -0.00285 0.01228 0.27013 D14 -0.76250 0.00001 0.01422 -0.00042 0.01380 -0.74870 D15 1.25469 -0.00001 0.01403 -0.00057 0.01346 1.26815 D16 -2.90065 -0.00008 0.01385 -0.00134 0.01250 -2.88815 D17 -2.88529 0.00005 -0.01346 0.00231 -0.01115 -2.89644 D18 1.36028 0.00012 -0.01281 0.00297 -0.00985 1.35043 D19 -0.75405 0.00006 -0.01334 0.00331 -0.01004 -0.76409 D20 1.25690 -0.00011 -0.01412 0.00137 -0.01275 1.24415 D21 -0.78072 -0.00004 -0.01347 0.00203 -0.01145 -0.79216 D22 -2.89505 -0.00010 -0.01400 0.00236 -0.01164 -2.90669 D23 -0.76799 -0.00006 -0.01378 0.00117 -0.01261 -0.78060 D24 -2.80561 0.00001 -0.01313 0.00183 -0.01131 -2.81691 D25 1.36325 -0.00005 -0.01365 0.00217 -0.01150 1.35175 D26 -1.07342 -0.00002 -0.00003 -0.00273 -0.00276 -1.07619 D27 -3.11562 0.00012 0.00169 -0.00151 0.00018 -3.11544 D28 1.03666 0.00011 0.00094 -0.00162 -0.00069 1.03597 D29 1.05473 0.00007 0.00034 -0.00154 -0.00121 1.05352 D30 -0.98746 0.00021 0.00206 -0.00032 0.00173 -0.98573 D31 -3.11837 0.00020 0.00130 -0.00043 0.00086 -3.11751 D32 3.09552 -0.00010 -0.00038 -0.00246 -0.00284 3.09268 D33 1.05333 0.00003 0.00134 -0.00124 0.00010 1.05343 D34 -1.07758 0.00003 0.00059 -0.00135 -0.00077 -1.07835 D35 -0.79188 0.00000 0.01047 0.00016 0.01064 -0.78125 D36 -2.93880 -0.00002 0.01029 0.00071 0.01100 -2.92780 D37 1.31671 0.00009 0.01245 0.00066 0.01312 1.32983 D38 1.31817 0.00010 0.01106 0.00135 0.01241 1.33058 D39 -0.82874 0.00007 0.01088 0.00190 0.01278 -0.81597 D40 -2.85642 0.00018 0.01304 0.00185 0.01489 -2.84153 D41 -2.92566 0.00002 0.00954 0.00021 0.00976 -2.91590 D42 1.21061 -0.00001 0.00936 0.00076 0.01012 1.22074 D43 -0.81706 0.00010 0.01152 0.00072 0.01224 -0.80483 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.026808 0.001800 NO RMS Displacement 0.007774 0.001200 NO Predicted change in Energy=-6.717362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555791 -1.181408 -0.052154 2 6 0 -1.838046 -0.819529 0.057747 3 1 0 -0.260317 -2.228100 -0.096676 4 1 0 -2.636731 -1.557013 0.113949 5 6 0 -2.290822 0.608547 0.135422 6 1 0 -3.194678 0.753225 -0.488856 7 1 0 -2.602347 0.826519 1.178527 8 6 0 -1.197901 1.599811 -0.299669 9 1 0 -1.473894 2.624780 0.006131 10 1 0 -1.125292 1.612039 -1.403901 11 6 0 0.161042 1.212437 0.303158 12 1 0 0.100293 1.249850 1.407770 13 1 0 0.934335 1.943801 0.007933 14 6 0 0.573888 -0.200083 -0.142508 15 1 0 1.431872 -0.548107 0.465447 16 1 0 0.934899 -0.172077 -1.192368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336866 0.000000 3 H 1.088509 2.120647 0.000000 4 H 2.121081 1.088550 2.478319 0.000000 5 C 2.499891 1.500147 3.496196 2.193117 0.000000 6 H 3.301096 2.147739 4.201497 2.451913 1.107975 7 H 3.120054 2.133021 4.054866 2.610696 1.110238 8 C 2.865091 2.527991 3.946286 3.493831 1.538306 9 H 3.915785 3.463891 5.003377 4.341798 2.179286 10 H 3.155138 2.925227 4.147732 3.825076 2.175999 11 C 2.524003 2.861025 3.489228 3.941217 2.530703 12 H 2.910814 3.140390 3.806512 4.128408 2.783446 13 H 3.462805 3.914661 4.340841 5.001945 3.492964 14 C 1.499112 2.498247 2.193365 3.495011 2.989597 15 H 2.149369 3.306395 2.449871 4.206540 3.912188 16 H 2.130961 3.109856 2.618456 4.047352 3.574588 6 7 8 9 10 6 H 0.000000 7 H 1.770987 0.000000 8 C 2.177067 2.180714 0.000000 9 H 2.590141 2.425214 1.104648 0.000000 10 H 2.420171 3.076957 1.106684 1.770694 0.000000 11 C 3.478365 2.924299 1.536290 2.180815 2.174486 12 H 3.834144 2.745182 2.173276 2.516563 3.088483 13 H 4.325855 3.889310 2.181600 2.502659 2.519009 14 C 3.902671 3.589918 2.530525 3.492185 2.786057 15 H 4.899911 4.321227 3.480612 4.326853 3.834029 16 H 4.290050 4.373837 2.912960 3.880862 2.733533 11 12 13 14 15 11 C 0.000000 12 H 1.106913 0.000000 13 H 1.104551 1.771084 0.000000 14 C 1.537620 2.174847 2.179173 0.000000 15 H 2.177352 2.427699 2.581950 1.107640 0.000000 16 H 2.179985 3.078824 2.432624 1.110549 1.771081 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 0.680101 1.299995 0.042632 2 6 0 -0.653796 1.312596 -0.045526 3 1 0 1.258089 2.221668 0.078690 4 1 0 -1.214263 2.244631 -0.091636 5 6 0 -1.490301 0.069040 -0.110858 6 1 0 -2.388141 0.183171 0.528256 7 1 0 -1.867432 -0.051677 -1.148080 8 6 0 -0.712495 -1.189538 0.310312 9 1 0 -1.269950 -2.095558 0.012623 10 1 0 -0.628245 -1.222790 1.413283 11 6 0 0.690536 -1.198453 -0.315477 12 1 0 0.603734 -1.216174 -1.418839 13 1 0 1.232248 -2.117735 -0.029992 14 6 0 1.490354 0.040999 0.118490 15 1 0 2.401495 0.134898 -0.504302 16 1 0 1.846066 -0.088273 1.162558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119487 4.5403176 2.5451081 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 146.4426276561 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000540 0.000001 -0.003228 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.617712094808E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9997 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 -0.000550833 -0.000821287 0.000232493 2 6 -0.000141167 -0.000251977 0.000093683 3 1 0.000049156 -0.000074499 -0.000077026 4 1 -0.000023334 -0.000049083 -0.000025538 5 6 0.000241828 0.000749927 -0.000491308 6 1 -0.000040956 0.000076268 0.000030686 7 1 0.000015636 -0.000037616 0.000076617 8 6 0.000431715 -0.000652080 0.000822751 9 1 0.000098964 0.000019809 -0.000076263 10 1 -0.000000666 -0.000082664 0.000038005 11 6 -0.000696620 0.000054046 -0.000511540 12 1 0.000083989 -0.000002865 -0.000016150 13 1 -0.000112942 0.000093517 0.000016493 14 6 0.000469706 0.001003521 -0.000136566 15 1 0.000013504 -0.000029307 0.000071578 16 1 0.000162018 0.000004291 -0.000047915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003521 RMS 0.000335184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013502 RMS 0.000182397 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= -1.59D-05 DEPred=-6.72D-06 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 4.0363D+00 2.0092D-01 Trust test= 2.37D+00 RLast= 6.70D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00303 0.00724 0.01891 0.01971 Eigenvalues --- 0.03192 0.03234 0.03348 0.03682 0.03713 Eigenvalues --- 0.03782 0.04362 0.05085 0.08885 0.09925 Eigenvalues --- 0.10071 0.10447 0.10477 0.10793 0.10942 Eigenvalues --- 0.11186 0.12099 0.13557 0.14544 0.14994 Eigenvalues --- 0.16913 0.26319 0.27416 0.28444 0.29078 Eigenvalues --- 0.29128 0.29170 0.29241 0.29846 0.30894 Eigenvalues --- 0.31262 0.44478 0.60010 0.63565 0.69736 Eigenvalues --- 0.75995 0.95371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.30447575D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21174 -1.69894 0.06215 0.47192 -0.04687 Iteration 1 RMS(Cart)= 0.00674211 RMS(Int)= 0.00002372 Iteration 2 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52631 0.00020 0.00045 -0.00023 0.00022 2.52653 R2 2.05698 0.00009 0.00009 -0.00006 0.00002 2.05701 R3 2.83291 0.00101 0.00231 0.00066 0.00296 2.83587 R4 2.05706 0.00005 -0.00015 0.00009 -0.00006 2.05700 R5 2.83487 0.00041 0.00107 0.00009 0.00118 2.83604 R6 2.09377 0.00003 0.00000 -0.00015 -0.00015 2.09362 R7 2.09805 0.00006 0.00064 -0.00018 0.00046 2.09851 R8 2.90698 -0.00047 -0.00154 -0.00026 -0.00179 2.90518 R9 2.08748 -0.00003 0.00025 -0.00009 0.00016 2.08764 R10 2.09133 -0.00004 0.00083 -0.00020 0.00063 2.09196 R11 2.90317 -0.00094 -0.00231 -0.00030 -0.00261 2.90056 R12 2.09176 -0.00002 0.00043 -0.00016 0.00027 2.09203 R13 2.08730 -0.00002 0.00048 -0.00011 0.00037 2.08767 R14 2.90568 -0.00021 -0.00165 0.00054 -0.00112 2.90456 R15 2.09314 0.00006 0.00073 -0.00024 0.00050 2.09363 R16 2.09863 0.00010 0.00015 -0.00021 -0.00005 2.09858 A1 2.12235 0.00018 0.00094 -0.00001 0.00094 2.12329 A2 2.15381 -0.00029 0.00011 -0.00001 0.00010 2.15390 A3 2.00693 0.00011 -0.00107 0.00001 -0.00105 2.00588 A4 2.12304 0.00007 0.00009 0.00029 0.00037 2.12341 A5 2.15488 -0.00019 -0.00097 -0.00008 -0.00103 2.15385 A6 2.00514 0.00012 0.00089 -0.00022 0.00067 2.00581 A7 1.91915 0.00002 0.00116 0.00031 0.00147 1.92061 A8 1.89677 -0.00007 -0.00106 -0.00004 -0.00110 1.89567 A9 1.96530 0.00011 -0.00104 -0.00070 -0.00171 1.96359 A10 1.84921 0.00001 -0.00052 0.00025 -0.00027 1.84894 A11 1.91354 -0.00001 0.00089 0.00009 0.00098 1.91452 A12 1.91620 -0.00006 0.00058 0.00015 0.00071 1.91691 A13 1.91995 -0.00006 0.00162 -0.00008 0.00154 1.92149 A14 1.91340 -0.00011 -0.00159 0.00028 -0.00131 1.91209 A15 1.93370 0.00036 0.00179 -0.00072 0.00108 1.93478 A16 1.85705 0.00006 -0.00111 0.00008 -0.00103 1.85602 A17 1.92446 -0.00017 -0.00003 0.00024 0.00020 1.92466 A18 1.91375 -0.00010 -0.00083 0.00024 -0.00059 1.91317 A19 1.91188 -0.00002 0.00044 0.00051 0.00095 1.91283 A20 1.92564 -0.00009 -0.00051 -0.00036 -0.00086 1.92478 A21 1.93414 0.00011 0.00135 -0.00037 0.00097 1.93511 A22 1.85748 0.00000 -0.00183 0.00031 -0.00153 1.85595 A23 1.91243 -0.00003 -0.00028 -0.00004 -0.00032 1.91211 A24 1.92072 0.00002 0.00071 -0.00002 0.00069 1.92141 A25 1.96227 0.00001 0.00195 -0.00039 0.00153 1.96379 A26 1.92299 0.00001 -0.00208 -0.00018 -0.00225 1.92074 A27 1.89489 0.00001 0.00079 -0.00014 0.00066 1.89555 A28 1.91509 -0.00002 -0.00097 0.00042 -0.00053 1.91456 A29 1.91571 0.00001 0.00107 -0.00006 0.00101 1.91672 A30 1.84938 -0.00002 -0.00090 0.00038 -0.00052 1.84887 D1 0.00746 -0.00002 0.00147 -0.00055 0.00092 0.00838 D2 3.13128 0.00001 0.00267 -0.00124 0.00142 3.13270 D3 3.13357 -0.00011 0.00062 -0.00118 -0.00056 3.13301 D4 -0.02580 -0.00009 0.00182 -0.00187 -0.00006 -0.02585 D5 0.28705 0.00005 -0.00910 -0.00013 -0.00923 0.27782 D6 2.42916 0.00004 -0.01048 0.00002 -0.01047 2.41868 D7 -1.83593 0.00003 -0.01225 0.00030 -0.01196 -1.84789 D8 -2.86909 -0.00004 -0.00988 -0.00072 -0.01060 -2.87969 D9 -0.72699 -0.00005 -0.01127 -0.00058 -0.01185 -0.73883 D10 1.29111 -0.00006 -0.01304 -0.00029 -0.01333 1.27779 D11 2.40957 -0.00002 0.00604 0.00359 0.00963 2.41920 D12 -1.85676 -0.00004 0.00546 0.00403 0.00949 -1.84727 D13 0.27013 -0.00010 0.00477 0.00373 0.00850 0.27862 D14 -0.74870 0.00000 0.00716 0.00294 0.01010 -0.73860 D15 1.26815 -0.00002 0.00658 0.00339 0.00996 1.27811 D16 -2.88815 -0.00008 0.00589 0.00309 0.00897 -2.87918 D17 -2.89644 0.00003 -0.00680 -0.00352 -0.01033 -2.90677 D18 1.35043 0.00006 -0.00547 -0.00374 -0.00921 1.34123 D19 -0.76409 0.00002 -0.00453 -0.00376 -0.00830 -0.77240 D20 1.24415 -0.00007 -0.00822 -0.00350 -0.01173 1.23241 D21 -0.79216 -0.00004 -0.00689 -0.00372 -0.01061 -0.80278 D22 -2.90669 -0.00007 -0.00596 -0.00375 -0.00971 -2.91640 D23 -0.78060 -0.00004 -0.00844 -0.00394 -0.01238 -0.79298 D24 -2.81691 -0.00001 -0.00711 -0.00415 -0.01126 -2.82817 D25 1.35175 -0.00004 -0.00617 -0.00418 -0.01036 1.34139 D26 -1.07619 0.00000 -0.00323 0.00216 -0.00107 -1.07726 D27 -3.11544 0.00007 -0.00096 0.00169 0.00072 -3.11471 D28 1.03597 0.00003 -0.00243 0.00221 -0.00022 1.03575 D29 1.05352 0.00006 0.00001 0.00173 0.00174 1.05526 D30 -0.98573 0.00013 0.00227 0.00126 0.00353 -0.98220 D31 -3.11751 0.00009 0.00081 0.00178 0.00259 -3.11492 D32 3.09268 -0.00002 -0.00185 0.00211 0.00026 3.09294 D33 1.05343 0.00004 0.00042 0.00164 0.00205 1.05548 D34 -1.07835 0.00000 -0.00105 0.00216 0.00111 -1.07725 D35 -0.78125 0.00003 0.00951 -0.00007 0.00944 -0.77181 D36 -2.92780 0.00002 0.01153 0.00012 0.01165 -2.91614 D37 1.32983 0.00006 0.01255 -0.00055 0.01200 1.34183 D38 1.33058 0.00005 0.01074 0.00031 0.01104 1.34162 D39 -0.81597 0.00005 0.01276 0.00050 0.01326 -0.80271 D40 -2.84153 0.00009 0.01378 -0.00018 0.01361 -2.82793 D41 -2.91590 0.00005 0.00876 0.00065 0.00941 -2.90649 D42 1.22074 0.00004 0.01078 0.00084 0.01162 1.23236 D43 -0.80483 0.00008 0.01181 0.00017 0.01197 -0.79285 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.023257 0.001800 NO RMS Displacement 0.006743 0.001200 NO Predicted change in Energy=-3.094159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557168 -1.181685 -0.055777 2 6 0 -1.839569 -0.819907 0.054183 3 1 0 -0.261143 -2.227920 -0.107144 4 1 0 -2.638905 -1.557062 0.104527 5 6 0 -2.290644 0.608944 0.139171 6 1 0 -3.199082 0.757644 -0.477318 7 1 0 -2.593925 0.823246 1.185721 8 6 0 -1.198692 1.597869 -0.300301 9 1 0 -1.473700 2.624884 -0.000219 10 1 0 -1.127731 1.604602 -1.405021 11 6 0 0.160335 1.213939 0.301027 12 1 0 0.102802 1.256137 1.405781 13 1 0 0.931958 1.945754 0.001841 14 6 0 0.574288 -0.199383 -0.138985 15 1 0 1.426082 -0.547991 0.477754 16 1 0 0.945602 -0.174379 -1.185290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336984 0.000000 3 H 1.088521 2.121310 0.000000 4 H 2.121376 1.088517 2.479639 0.000000 5 C 2.499858 1.500769 3.496762 2.194098 0.000000 6 H 3.304300 2.149287 4.205009 2.451571 1.107894 7 H 3.115997 2.132928 4.052528 2.614740 1.110483 8 C 2.863087 2.526267 3.943726 3.491660 1.537357 9 H 3.915748 3.464593 5.003142 4.342504 2.179642 10 H 3.147919 2.917916 4.138077 3.815560 2.174450 11 C 2.526090 2.863054 3.491510 3.943704 2.529726 12 H 2.917993 3.147949 3.815763 4.138152 2.784195 13 H 3.464346 3.915736 4.342226 5.003132 3.491574 14 C 1.500678 2.499815 2.194065 3.496742 2.989749 15 H 2.149303 3.304214 2.451733 4.204955 3.907325 16 H 2.132788 3.116116 2.614510 4.052670 3.583446 6 7 8 9 10 6 H 0.000000 7 H 1.770937 0.000000 8 C 2.176895 2.180591 0.000000 9 H 2.586726 2.430485 1.104734 0.000000 10 H 2.422491 3.077692 1.107018 1.770350 0.000000 11 C 3.478463 2.919122 1.534911 2.179813 2.173093 12 H 3.833666 2.740101 2.172875 2.517074 3.088082 13 H 4.325123 3.885029 2.179905 2.499683 2.517532 14 C 3.907517 3.583042 2.529743 3.491418 2.784615 15 H 4.899896 4.306038 3.478437 4.324851 3.834118 16 H 4.306773 4.375523 2.919259 3.885009 2.740760 11 12 13 14 15 11 C 0.000000 12 H 1.107056 0.000000 13 H 1.104748 1.770345 0.000000 14 C 1.537026 2.174199 2.179306 0.000000 15 H 2.176637 2.422227 2.586391 1.107902 0.000000 16 H 2.180186 3.077392 2.429904 1.110520 1.770921 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 0.666793 1.307054 0.044085 2 6 0 -0.667295 1.306859 -0.043857 3 1 0 1.236427 2.233699 0.085617 4 1 0 -1.237320 2.233265 -0.085227 5 6 0 -1.490522 0.054026 -0.114673 6 1 0 -2.394914 0.157753 0.516788 7 1 0 -1.857815 -0.070410 -1.155242 8 6 0 -0.700799 -1.193938 0.312400 9 1 0 -1.249098 -2.107904 0.021760 10 1 0 -0.616094 -1.219161 1.415884 11 6 0 0.701296 -1.193551 -0.312167 12 1 0 0.616235 -1.219067 -1.415655 13 1 0 1.250209 -2.107181 -0.021578 14 6 0 1.490448 0.054577 0.114287 15 1 0 2.394574 0.158628 -0.517516 16 1 0 1.858269 -0.069776 1.154719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114189 4.5410645 2.5448560 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 146.4412849190 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000498 -0.000065 -0.004779 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618494393817E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9997 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 -0.000083366 -0.000075447 0.000019889 2 6 0.000012626 -0.000035354 0.000017182 3 1 0.000000729 -0.000000795 -0.000007432 4 1 0.000005853 -0.000001822 -0.000004100 5 6 0.000051402 0.000118329 -0.000080174 6 1 0.000011574 -0.000001619 0.000003409 7 1 0.000014956 0.000001786 -0.000008024 8 6 0.000063073 -0.000090927 0.000137359 9 1 0.000007981 -0.000017480 0.000000074 10 1 -0.000001666 -0.000019417 0.000018599 11 6 -0.000146025 0.000126896 -0.000053995 12 1 0.000003404 -0.000011795 -0.000011918 13 1 -0.000026236 0.000007467 -0.000003713 14 6 0.000096468 0.000019727 -0.000028185 15 1 -0.000011160 -0.000011512 0.000001822 16 1 0.000000388 -0.000008037 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146025 RMS 0.000050576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171159 RMS 0.000028221 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= -7.82D-06 DEPred=-3.09D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 4.0363D+00 1.8010D-01 Trust test= 2.53D+00 RLast= 6.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00299 0.00749 0.01862 0.01971 Eigenvalues --- 0.03171 0.03230 0.03353 0.03681 0.03697 Eigenvalues --- 0.03807 0.04279 0.05197 0.08803 0.09890 Eigenvalues --- 0.10058 0.10263 0.10432 0.10530 0.10934 Eigenvalues --- 0.11080 0.12030 0.13558 0.14325 0.15009 Eigenvalues --- 0.16792 0.26129 0.27355 0.29021 0.29078 Eigenvalues --- 0.29143 0.29190 0.29239 0.29575 0.31031 Eigenvalues --- 0.31218 0.42314 0.47858 0.60896 0.65236 Eigenvalues --- 0.69422 0.95365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.06970862D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05754 -0.01075 -0.15321 0.11161 -0.00519 Iteration 1 RMS(Cart)= 0.00031761 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 -0.00002 -0.00001 0.00000 -0.00001 2.52652 R2 2.05701 0.00000 -0.00003 0.00001 -0.00003 2.05698 R3 2.83587 0.00009 0.00046 -0.00011 0.00035 2.83622 R4 2.05700 0.00000 -0.00001 -0.00001 -0.00002 2.05698 R5 2.83604 0.00004 0.00012 0.00002 0.00015 2.83619 R6 2.09362 -0.00001 -0.00002 -0.00001 -0.00003 2.09359 R7 2.09851 -0.00001 0.00003 -0.00003 0.00000 2.09851 R8 2.90518 -0.00012 -0.00013 -0.00012 -0.00026 2.90493 R9 2.08764 -0.00002 0.00001 0.00000 0.00000 2.08765 R10 2.09196 -0.00002 0.00005 0.00000 0.00005 2.09201 R11 2.90056 -0.00017 -0.00021 -0.00020 -0.00041 2.90015 R12 2.09203 -0.00001 0.00001 -0.00002 -0.00001 2.09202 R13 2.08767 -0.00001 0.00001 -0.00002 -0.00001 2.08766 R14 2.90456 0.00007 0.00004 0.00004 0.00008 2.90464 R15 2.09363 0.00000 0.00000 -0.00002 -0.00003 2.09361 R16 2.09858 0.00000 -0.00004 -0.00002 -0.00006 2.09852 A1 2.12329 0.00002 0.00013 -0.00001 0.00012 2.12341 A2 2.15390 -0.00004 -0.00003 -0.00002 -0.00005 2.15385 A3 2.00588 0.00002 -0.00010 0.00003 -0.00007 2.00581 A4 2.12341 0.00000 -0.00002 0.00001 -0.00001 2.12340 A5 2.15385 -0.00001 0.00000 -0.00002 -0.00001 2.15384 A6 2.00581 0.00001 0.00002 0.00000 0.00002 2.00583 A7 1.92061 -0.00001 0.00007 -0.00014 -0.00007 1.92055 A8 1.89567 -0.00001 -0.00020 0.00008 -0.00012 1.89555 A9 1.96359 0.00003 0.00004 0.00009 0.00013 1.96372 A10 1.84894 0.00001 0.00002 0.00003 0.00004 1.84899 A11 1.91452 0.00000 0.00003 0.00003 0.00006 1.91458 A12 1.91691 -0.00003 0.00004 -0.00009 -0.00005 1.91687 A13 1.92149 -0.00001 0.00010 -0.00008 0.00002 1.92150 A14 1.91209 -0.00002 -0.00023 -0.00001 -0.00024 1.91185 A15 1.93478 0.00005 0.00034 0.00009 0.00044 1.93521 A16 1.85602 0.00001 -0.00003 0.00000 -0.00004 1.85598 A17 1.92466 -0.00002 -0.00003 -0.00003 -0.00007 1.92460 A18 1.91317 -0.00001 -0.00017 0.00004 -0.00013 1.91303 A19 1.91283 0.00000 0.00007 0.00008 0.00016 1.91299 A20 1.92478 -0.00002 -0.00012 -0.00003 -0.00015 1.92462 A21 1.93511 0.00001 0.00011 0.00000 0.00011 1.93522 A22 1.85595 0.00000 -0.00005 0.00003 -0.00001 1.85594 A23 1.91211 -0.00001 -0.00010 -0.00009 -0.00019 1.91192 A24 1.92141 0.00001 0.00007 0.00000 0.00008 1.92149 A25 1.96379 -0.00002 0.00002 -0.00002 0.00000 1.96379 A26 1.92074 0.00000 -0.00021 -0.00002 -0.00023 1.92051 A27 1.89555 0.00000 0.00008 -0.00007 0.00001 1.89556 A28 1.91456 0.00001 0.00002 -0.00001 0.00001 1.91457 A29 1.91672 0.00001 0.00004 0.00009 0.00013 1.91685 A30 1.84887 0.00000 0.00005 0.00004 0.00009 1.84896 D1 0.00838 0.00000 0.00001 0.00006 0.00007 0.00845 D2 3.13270 0.00000 0.00002 0.00027 0.00029 3.13299 D3 3.13301 -0.00002 -0.00007 0.00002 -0.00005 3.13296 D4 -0.02585 -0.00001 -0.00006 0.00022 0.00016 -0.02569 D5 0.27782 0.00001 -0.00007 0.00014 0.00007 0.27789 D6 2.41868 0.00001 -0.00018 0.00009 -0.00008 2.41860 D7 -1.84789 0.00000 -0.00019 0.00009 -0.00010 -1.84798 D8 -2.87969 -0.00001 -0.00014 0.00009 -0.00005 -2.87974 D9 -0.73883 0.00000 -0.00025 0.00005 -0.00020 -0.73903 D10 1.27779 -0.00001 -0.00026 0.00005 -0.00021 1.27757 D11 2.41920 -0.00001 -0.00005 -0.00051 -0.00056 2.41864 D12 -1.84727 -0.00001 -0.00010 -0.00051 -0.00061 -1.84789 D13 0.27862 -0.00002 -0.00017 -0.00051 -0.00068 0.27795 D14 -0.73860 0.00000 -0.00004 -0.00032 -0.00036 -0.73896 D15 1.27811 0.00000 -0.00009 -0.00032 -0.00042 1.27770 D16 -2.87918 -0.00002 -0.00016 -0.00032 -0.00048 -2.87965 D17 -2.90677 0.00000 0.00010 0.00043 0.00053 -2.90624 D18 1.34123 0.00000 0.00021 0.00049 0.00070 1.34193 D19 -0.77240 0.00000 0.00035 0.00039 0.00075 -0.77165 D20 1.23241 -0.00001 -0.00004 0.00053 0.00048 1.23290 D21 -0.80278 0.00000 0.00007 0.00059 0.00066 -0.80212 D22 -2.91640 0.00000 0.00021 0.00049 0.00070 -2.91570 D23 -0.79298 0.00000 -0.00011 0.00053 0.00042 -0.79256 D24 -2.82817 0.00000 0.00001 0.00059 0.00060 -2.82757 D25 1.34139 0.00000 0.00015 0.00050 0.00064 1.34203 D26 -1.07726 0.00000 -0.00046 -0.00003 -0.00048 -1.07774 D27 -3.11471 0.00000 -0.00038 -0.00010 -0.00047 -3.11519 D28 1.03575 -0.00001 -0.00046 -0.00008 -0.00054 1.03520 D29 1.05526 0.00001 -0.00012 -0.00009 -0.00022 1.05504 D30 -0.98220 0.00001 -0.00004 -0.00017 -0.00020 -0.98240 D31 -3.11492 0.00000 -0.00013 -0.00015 -0.00027 -3.11520 D32 3.09294 0.00000 -0.00029 -0.00009 -0.00038 3.09256 D33 1.05548 0.00001 -0.00020 -0.00016 -0.00037 1.05511 D34 -1.07725 0.00000 -0.00029 -0.00014 -0.00044 -1.07768 D35 -0.77181 0.00001 0.00040 -0.00020 0.00020 -0.77161 D36 -2.91614 0.00001 0.00064 -0.00015 0.00049 -2.91565 D37 1.34183 0.00000 0.00054 -0.00024 0.00029 1.34212 D38 1.34162 0.00000 0.00050 -0.00015 0.00034 1.34196 D39 -0.80271 0.00001 0.00074 -0.00010 0.00064 -0.80208 D40 -2.82793 0.00000 0.00064 -0.00020 0.00044 -2.82749 D41 -2.90649 0.00001 0.00042 -0.00016 0.00026 -2.90623 D42 1.23236 0.00001 0.00066 -0.00011 0.00055 1.23291 D43 -0.79285 0.00000 0.00056 -0.00020 0.00036 -0.79250 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.032074D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5007 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5008 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1079 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1105 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5374 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.1047 -DE/DX = 0.0 ! ! R10 R(8,10) 1.107 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5349 -DE/DX = -0.0002 ! ! R12 R(11,12) 1.1071 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.537 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6555 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.4096 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.9284 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6623 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.4064 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9246 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0431 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.6138 -DE/DX = 0.0 ! ! A9 A(2,5,8) 112.5052 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9367 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.6942 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.8311 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.093 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.5549 -DE/DX = 0.0 ! ! A15 A(5,8,11) 110.8545 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.3421 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.2751 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6163 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5971 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.2815 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8736 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3381 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.5558 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.0887 -DE/DX = 0.0 ! ! A25 A(1,14,11) 112.5171 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0502 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.607 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6963 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.8201 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9322 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.4799 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.4905 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.5081 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -1.4814 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 15.9179 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 138.5803 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -105.8761 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) -164.9943 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -42.332 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 73.2117 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 138.6101 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -105.8409 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 15.9639 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -42.3186 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 73.2304 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) -164.9647 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -166.5456 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 76.8466 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) -44.2551 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 70.6122 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -45.9957 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -167.0974 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -45.4345 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -162.0424 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 76.8559 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -61.7224 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) -178.46 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 59.3439 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 60.4619 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -56.2757 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -178.4718 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 177.2121 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 60.4745 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -61.7216 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -44.2214 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -167.0826 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 76.8812 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 76.8692 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -45.992 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -162.0282 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -166.5299 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.609 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -45.4272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557168 -1.181685 -0.055777 2 6 0 -1.839569 -0.819907 0.054183 3 1 0 -0.261143 -2.227920 -0.107144 4 1 0 -2.638905 -1.557062 0.104527 5 6 0 -2.290644 0.608944 0.139171 6 1 0 -3.199082 0.757644 -0.477318 7 1 0 -2.593925 0.823246 1.185721 8 6 0 -1.198692 1.597869 -0.300301 9 1 0 -1.473700 2.624884 -0.000219 10 1 0 -1.127731 1.604602 -1.405021 11 6 0 0.160335 1.213939 0.301027 12 1 0 0.102802 1.256137 1.405781 13 1 0 0.931958 1.945754 0.001841 14 6 0 0.574288 -0.199383 -0.138985 15 1 0 1.426082 -0.547991 0.477754 16 1 0 0.945602 -0.174379 -1.185290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336984 0.000000 3 H 1.088521 2.121310 0.000000 4 H 2.121376 1.088517 2.479639 0.000000 5 C 2.499858 1.500769 3.496762 2.194098 0.000000 6 H 3.304300 2.149287 4.205009 2.451571 1.107894 7 H 3.115997 2.132928 4.052528 2.614740 1.110483 8 C 2.863087 2.526267 3.943726 3.491660 1.537357 9 H 3.915748 3.464593 5.003142 4.342504 2.179642 10 H 3.147919 2.917916 4.138077 3.815560 2.174450 11 C 2.526090 2.863054 3.491510 3.943704 2.529726 12 H 2.917993 3.147949 3.815763 4.138152 2.784195 13 H 3.464346 3.915736 4.342226 5.003132 3.491574 14 C 1.500678 2.499815 2.194065 3.496742 2.989749 15 H 2.149303 3.304214 2.451733 4.204955 3.907325 16 H 2.132788 3.116116 2.614510 4.052670 3.583446 6 7 8 9 10 6 H 0.000000 7 H 1.770937 0.000000 8 C 2.176895 2.180591 0.000000 9 H 2.586726 2.430485 1.104734 0.000000 10 H 2.422491 3.077692 1.107018 1.770350 0.000000 11 C 3.478463 2.919122 1.534911 2.179813 2.173093 12 H 3.833666 2.740101 2.172875 2.517074 3.088082 13 H 4.325123 3.885029 2.179905 2.499683 2.517532 14 C 3.907517 3.583042 2.529743 3.491418 2.784615 15 H 4.899896 4.306038 3.478437 4.324851 3.834118 16 H 4.306773 4.375523 2.919259 3.885009 2.740760 11 12 13 14 15 11 C 0.000000 12 H 1.107056 0.000000 13 H 1.104748 1.770345 0.000000 14 C 1.537026 2.174199 2.179306 0.000000 15 H 2.176637 2.422227 2.586391 1.107902 0.000000 16 H 2.180186 3.077392 2.429904 1.110520 1.770921 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 0.666793 1.307054 0.044085 2 6 0 -0.667295 1.306859 -0.043857 3 1 0 1.236427 2.233699 0.085617 4 1 0 -1.237320 2.233265 -0.085227 5 6 0 -1.490522 0.054026 -0.114673 6 1 0 -2.394914 0.157753 0.516788 7 1 0 -1.857815 -0.070410 -1.155242 8 6 0 -0.700799 -1.193938 0.312400 9 1 0 -1.249098 -2.107904 0.021760 10 1 0 -0.616094 -1.219161 1.415884 11 6 0 0.701296 -1.193551 -0.312167 12 1 0 0.616235 -1.219067 -1.415655 13 1 0 1.250209 -2.107181 -0.021578 14 6 0 1.490448 0.054577 0.114287 15 1 0 2.394574 0.158628 -0.517516 16 1 0 1.858269 -0.069776 1.154719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114189 4.5410645 2.5448560 ********************************************************************** 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 -- -1.07417 -0.94993 -0.94368 -0.78952 -0.76557 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55261 -0.52875 -0.50812 Alpha occ. eigenvalues -- -0.48654 -0.47826 -0.47269 -0.41842 -0.41195 Alpha occ. eigenvalues -- -0.40130 -0.34558 Alpha virt. eigenvalues -- 0.05573 0.15172 0.15373 0.16946 0.17367 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156615 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156652 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867978 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256205 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860934 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245219 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877984 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867565 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245268 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877974 0.000000 0.000000 0.000000 14 C 0.000000 4.256225 0.000000 0.000000 15 H 0.000000 0.000000 0.867450 0.000000 16 H 0.000000 0.000000 0.000000 0.860924 Mulliken charges: 1 1 C -0.156615 2 C -0.156652 3 H 0.132022 4 H 0.132026 5 C -0.256205 6 H 0.132525 7 H 0.139066 8 C -0.245219 9 H 0.122016 10 H 0.132435 11 C -0.245268 12 H 0.132441 13 H 0.122026 14 C -0.256225 15 H 0.132550 16 H 0.139076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024593 2 C -0.024626 5 C 0.015387 8 C 0.009232 11 C 0.009199 14 C 0.015401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3718 Z= -0.0003 Tot= 0.3718 N-N= 1.464412849190D+02 E-N=-2.509578152006D+02 KE=-2.116763377324D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H10|SJ1815|13-Dec-2017| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-0.5571682296,-1.1816846075,-0.0557765609|C,- 1.8395691533,-0.8199074709,0.0541832246|H,-0.261142645,-2.2279198672,- 0.1071437585|H,-2.6389054916,-1.5570615464,0.104527201|C,-2.2906440365 ,0.6089436457,0.1391707894|H,-3.1990815312,0.7576436084,-0.477318114|H ,-2.5939247184,0.8232458572,1.1857213317|C,-1.1986922647,1.597869292,- 0.3003007329|H,-1.4737003304,2.6248837118,-0.0002188496|H,-1.127731215 ,1.6046017451,-1.4050214097|C,0.1603350937,1.2139391982,0.3010267573|H ,0.1028017162,1.2561365766,1.4057813391|H,0.9319582249,1.9457541979,0. 0018411072|C,0.5742884265,-0.1993831881,-0.13898469|H,1.4260823884,-0. 54799114,0.477753508|H,0.945602356,-0.1743792328,-1.1852900229||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0061849|RMSD=7.059e-009|RMSF=5.058e -005|Dipole=0.0398522,0.1407621,0.0001825|PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 11:23:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5571682296,-1.1816846075,-0.0557765609 C,0,-1.8395691533,-0.8199074709,0.0541832246 H,0,-0.261142645,-2.2279198672,-0.1071437585 H,0,-2.6389054916,-1.5570615464,0.104527201 C,0,-2.2906440365,0.6089436457,0.1391707894 H,0,-3.1990815312,0.7576436084,-0.477318114 H,0,-2.5939247184,0.8232458572,1.1857213317 C,0,-1.1986922647,1.597869292,-0.3003007329 H,0,-1.4737003304,2.6248837118,-0.0002188496 H,0,-1.127731215,1.6046017451,-1.4050214097 C,0,0.1603350937,1.2139391982,0.3010267573 H,0,0.1028017162,1.2561365766,1.4057813391 H,0,0.9319582249,1.9457541979,0.0018411072 C,0,0.5742884265,-0.1993831881,-0.13898469 H,0,1.4260823884,-0.54799114,0.477753508 H,0,0.945602356,-0.1743792328,-1.1852900229 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5007 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5008 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1079 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1105 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5374 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.107 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5349 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.537 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6555 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.4096 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 114.9284 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.6623 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.4064 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 114.9246 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0431 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 108.6138 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 112.5052 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9367 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.6942 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.8311 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.093 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.5549 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 110.8545 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.3421 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 110.2751 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.6163 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.5971 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.2815 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8736 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3381 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.5558 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.0887 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 112.5171 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 110.0502 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.607 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6963 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.8201 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9322 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.4799 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.4905 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 179.5081 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -1.4814 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 15.9179 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 138.5803 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -105.8761 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) -164.9943 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -42.332 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 73.2117 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 138.6101 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -105.8409 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 15.9639 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -42.3186 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 73.2304 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) -164.9647 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -166.5456 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 76.8466 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) -44.2551 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 70.6122 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) -45.9957 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -167.0974 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -45.4345 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -162.0424 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 76.8559 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -61.7224 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) -178.46 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) 59.3439 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 60.4619 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -56.2757 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -178.4718 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 177.2121 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 60.4745 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -61.7216 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -44.2214 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -167.0826 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 76.8812 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 76.8692 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -45.992 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -162.0282 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -166.5299 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 70.609 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -45.4272 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557168 -1.181685 -0.055777 2 6 0 -1.839569 -0.819907 0.054183 3 1 0 -0.261143 -2.227920 -0.107144 4 1 0 -2.638905 -1.557062 0.104527 5 6 0 -2.290644 0.608944 0.139171 6 1 0 -3.199082 0.757644 -0.477318 7 1 0 -2.593925 0.823246 1.185721 8 6 0 -1.198692 1.597869 -0.300301 9 1 0 -1.473700 2.624884 -0.000219 10 1 0 -1.127731 1.604602 -1.405021 11 6 0 0.160335 1.213939 0.301027 12 1 0 0.102802 1.256137 1.405781 13 1 0 0.931958 1.945754 0.001841 14 6 0 0.574288 -0.199383 -0.138985 15 1 0 1.426082 -0.547991 0.477754 16 1 0 0.945602 -0.174379 -1.185290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336984 0.000000 3 H 1.088521 2.121310 0.000000 4 H 2.121376 1.088517 2.479639 0.000000 5 C 2.499858 1.500769 3.496762 2.194098 0.000000 6 H 3.304300 2.149287 4.205009 2.451571 1.107894 7 H 3.115997 2.132928 4.052528 2.614740 1.110483 8 C 2.863087 2.526267 3.943726 3.491660 1.537357 9 H 3.915748 3.464593 5.003142 4.342504 2.179642 10 H 3.147919 2.917916 4.138077 3.815560 2.174450 11 C 2.526090 2.863054 3.491510 3.943704 2.529726 12 H 2.917993 3.147949 3.815763 4.138152 2.784195 13 H 3.464346 3.915736 4.342226 5.003132 3.491574 14 C 1.500678 2.499815 2.194065 3.496742 2.989749 15 H 2.149303 3.304214 2.451733 4.204955 3.907325 16 H 2.132788 3.116116 2.614510 4.052670 3.583446 6 7 8 9 10 6 H 0.000000 7 H 1.770937 0.000000 8 C 2.176895 2.180591 0.000000 9 H 2.586726 2.430485 1.104734 0.000000 10 H 2.422491 3.077692 1.107018 1.770350 0.000000 11 C 3.478463 2.919122 1.534911 2.179813 2.173093 12 H 3.833666 2.740101 2.172875 2.517074 3.088082 13 H 4.325123 3.885029 2.179905 2.499683 2.517532 14 C 3.907517 3.583042 2.529743 3.491418 2.784615 15 H 4.899896 4.306038 3.478437 4.324851 3.834118 16 H 4.306773 4.375523 2.919259 3.885009 2.740760 11 12 13 14 15 11 C 0.000000 12 H 1.107056 0.000000 13 H 1.104748 1.770345 0.000000 14 C 1.537026 2.174199 2.179306 0.000000 15 H 2.176637 2.422227 2.586391 1.107902 0.000000 16 H 2.180186 3.077392 2.429904 1.110520 1.770921 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 0.666793 1.307054 0.044085 2 6 0 -0.667295 1.306859 -0.043857 3 1 0 1.236427 2.233699 0.085617 4 1 0 -1.237320 2.233265 -0.085227 5 6 0 -1.490522 0.054026 -0.114673 6 1 0 -2.394914 0.157753 0.516788 7 1 0 -1.857815 -0.070410 -1.155242 8 6 0 -0.700799 -1.193938 0.312400 9 1 0 -1.249098 -2.107904 0.021760 10 1 0 -0.616094 -1.219161 1.415884 11 6 0 0.701296 -1.193551 -0.312167 12 1 0 0.616235 -1.219067 -1.415655 13 1 0 1.250209 -2.107181 -0.021578 14 6 0 1.490448 0.054577 0.114287 15 1 0 2.394574 0.158628 -0.517516 16 1 0 1.858269 -0.069776 1.154719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114189 4.5410645 2.5448560 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 146.4412849190 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: "H:\Exercise 1 TS comp\Converged\Cyclohexene PM6.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=895192. 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(RPM6) = -0.618494393947E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.37D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.71 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 -- -1.07417 -0.94993 -0.94368 -0.78952 -0.76557 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55261 -0.52875 -0.50812 Alpha occ. eigenvalues -- -0.48654 -0.47826 -0.47269 -0.41842 -0.41195 Alpha occ. eigenvalues -- -0.40130 -0.34558 Alpha virt. eigenvalues -- 0.05573 0.15172 0.15373 0.16946 0.17367 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156615 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156652 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867978 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256205 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860934 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245219 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877984 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867565 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245268 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877974 0.000000 0.000000 0.000000 14 C 0.000000 4.256225 0.000000 0.000000 15 H 0.000000 0.000000 0.867450 0.000000 16 H 0.000000 0.000000 0.000000 0.860924 Mulliken charges: 1 1 C -0.156615 2 C -0.156652 3 H 0.132022 4 H 0.132026 5 C -0.256205 6 H 0.132525 7 H 0.139066 8 C -0.245219 9 H 0.122016 10 H 0.132435 11 C -0.245268 12 H 0.132441 13 H 0.122026 14 C -0.256225 15 H 0.132550 16 H 0.139076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024593 2 C -0.024626 5 C 0.015387 8 C 0.009232 11 C 0.009199 14 C 0.015401 APT charges: 1 1 C -0.129043 2 C -0.129132 3 H 0.139654 4 H 0.139663 5 C -0.292149 6 H 0.134506 7 H 0.132880 8 C -0.217200 9 H 0.113894 10 H 0.117525 11 C -0.217267 12 H 0.117532 13 H 0.113911 14 C -0.292254 15 H 0.134553 16 H 0.132900 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010611 2 C 0.010531 5 C -0.024763 8 C 0.014219 11 C 0.014175 14 C -0.024801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3718 Z= -0.0003 Tot= 0.3718 N-N= 1.464412849190D+02 E-N=-2.509578151962D+02 KE=-2.116763377452D+01 Exact polarizability: 59.578 0.001 39.686 2.193 0.000 28.853 Approx polarizability: 42.270 0.000 26.397 1.782 0.000 20.191 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 --- -2.8455 -0.0125 -0.0074 0.1503 2.6048 6.9322 Low frequencies --- 119.4645 244.0238 343.3621 Diagonal vibrational polarizability: 3.6265385 1.9673514 6.5504916 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 -- 119.4634 244.0235 343.3621 Red. masses -- 1.7422 1.7378 1.8422 Frc consts -- 0.0146 0.0610 0.1280 IR Inten -- 0.8583 0.2426 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 2 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 3 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 4 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 5 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 6 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 7 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 8 6 -0.01 0.04 0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 9 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 10 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.02 -0.03 -0.02 11 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 12 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 0.02 -0.03 0.02 13 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 14 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 15 1 -0.15 0.05 -0.38 0.05 -0.01 0.15 -0.13 0.12 -0.29 16 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 4 5 6 A A A Frequencies -- 469.5437 480.0872 672.2392 Red. masses -- 2.7746 4.2411 1.7007 Frc consts -- 0.3604 0.5759 0.4528 IR Inten -- 7.2666 0.2509 43.4870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 0.09 0.12 0.00 2 6 -0.11 0.10 0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 3 1 -0.03 -0.14 0.05 0.12 0.09 0.24 0.01 0.14 0.31 4 1 -0.03 0.14 0.05 -0.12 0.09 -0.25 0.01 -0.14 0.31 5 6 -0.05 0.09 0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 6 1 0.04 -0.04 0.17 0.24 0.02 0.01 0.11 0.07 0.20 7 1 -0.20 0.09 0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 8 6 0.14 0.16 -0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 9 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 10 1 0.31 0.38 -0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 11 6 0.14 -0.16 -0.06 -0.05 -0.17 -0.05 -0.03 -0.01 -0.03 12 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.01 13 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 0.09 0.27 14 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 15 1 0.04 0.04 0.17 -0.24 0.02 -0.01 0.11 -0.07 0.20 16 1 -0.20 -0.09 0.08 -0.32 -0.07 -0.03 -0.34 0.01 0.08 7 8 9 A A A Frequencies -- 764.0270 806.2119 918.5860 Red. masses -- 1.3114 1.3468 2.3135 Frc consts -- 0.4510 0.5158 1.1502 IR Inten -- 31.2906 6.5382 18.5018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 2 6 -0.03 0.05 -0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 3 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 0.02 0.12 0.04 4 1 -0.05 0.07 0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 5 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 6 1 0.13 0.08 0.11 0.25 -0.03 0.27 -0.23 0.03 -0.17 7 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 0.01 -0.07 -0.03 8 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 0.09 0.13 0.04 9 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 10 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 11 6 0.01 0.01 0.05 -0.01 -0.04 0.06 0.09 -0.13 0.04 12 1 -0.15 0.16 0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 13 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 14 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 15 1 0.13 -0.08 0.11 -0.25 -0.03 -0.27 -0.23 -0.03 -0.17 16 1 -0.13 0.11 0.05 0.33 0.10 -0.06 0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.1730 942.4525 960.6321 Red. masses -- 1.6669 1.5031 1.9376 Frc consts -- 0.8479 0.7866 1.0535 IR Inten -- 5.9625 4.4320 0.6174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 2 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 3 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.08 0.54 4 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 5 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 6 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 7 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 8 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 9 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 10 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 11 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 12 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 13 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 14 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 15 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 16 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 995.1128 1027.9850 1071.6975 Red. masses -- 1.9156 2.1216 2.0052 Frc consts -- 1.1176 1.3209 1.3569 IR Inten -- 15.8032 9.1314 0.9212 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 2 6 0.05 0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 3 1 0.32 -0.23 0.03 0.24 0.01 -0.03 -0.02 -0.04 -0.21 4 1 0.32 0.23 0.03 -0.24 0.01 0.03 0.02 -0.04 0.21 5 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 6 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 7 1 -0.04 0.03 -0.03 -0.04 -0.17 0.01 0.29 0.33 -0.06 8 6 0.05 -0.10 0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 9 1 0.41 -0.30 0.05 0.35 -0.17 -0.09 0.01 -0.04 0.13 10 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 11 6 0.05 0.10 0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 12 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 13 1 0.41 0.30 0.05 -0.36 -0.17 0.09 -0.01 -0.04 -0.13 14 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 15 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 16 1 -0.04 -0.03 -0.03 0.04 -0.17 -0.01 -0.29 0.33 0.06 16 17 18 A A A Frequencies -- 1108.8859 1122.1483 1156.1861 Red. masses -- 1.1197 1.2326 1.1443 Frc consts -- 0.8112 0.9145 0.9013 IR Inten -- 4.2343 1.7897 0.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.01 0.00 0.01 -0.03 0.03 0.01 2 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 -0.03 0.01 3 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 -0.24 0.14 -0.02 4 1 -0.09 -0.06 0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 5 6 0.02 0.01 0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 6 1 -0.03 -0.34 0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 7 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 0.10 -0.05 0.01 8 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 -0.01 -0.03 9 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 0.28 -0.16 -0.02 10 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 -0.17 0.19 -0.01 11 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 0.01 -0.03 12 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 -0.17 -0.19 -0.01 13 1 0.13 0.07 -0.01 0.32 0.22 0.03 0.28 0.16 -0.02 14 6 0.02 -0.01 0.04 0.04 0.03 0.05 0.03 -0.05 0.03 15 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 16 1 0.08 -0.46 -0.05 0.09 0.16 0.04 0.10 0.05 0.01 19 20 21 A A A Frequencies -- 1168.6964 1184.2978 1193.2681 Red. masses -- 1.2406 1.4401 1.3884 Frc consts -- 0.9984 1.1900 1.1648 IR Inten -- 0.1110 1.4387 0.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.03 -0.02 0.04 -0.01 2 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 3 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.16 0.11 -0.01 4 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.12 -0.01 5 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 6 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 7 1 0.02 0.26 -0.05 -0.07 0.49 -0.04 -0.04 0.46 -0.08 8 6 0.05 -0.04 0.05 -0.08 0.02 0.11 0.03 -0.06 0.06 9 1 0.41 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 10 1 -0.14 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 11 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 12 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 13 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 14 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 15 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 16 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 22 23 24 A A A Frequencies -- 1225.9178 1268.1842 1269.7415 Red. masses -- 1.0644 1.0976 1.1226 Frc consts -- 0.9425 1.0401 1.0663 IR Inten -- 1.0067 58.6861 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.23 0.15 -0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 4 1 0.23 0.15 0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 5 6 0.02 0.00 0.01 0.06 0.01 0.02 -0.07 0.00 -0.02 6 1 -0.01 -0.31 0.03 -0.26 -0.04 -0.41 0.26 0.04 0.41 7 1 -0.03 -0.23 0.06 -0.45 0.03 0.18 0.46 -0.04 -0.18 8 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.02 0.00 0.00 9 1 -0.18 0.10 0.02 0.01 -0.03 0.08 -0.07 0.03 0.06 10 1 -0.43 0.20 0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 11 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 12 1 0.43 0.20 -0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 13 1 0.18 0.10 -0.02 0.01 0.03 0.07 0.07 0.02 -0.07 14 6 -0.02 0.00 -0.01 0.06 -0.01 0.02 0.07 0.00 0.02 15 1 0.01 -0.31 -0.03 -0.27 0.04 -0.42 -0.25 0.04 -0.40 16 1 0.03 -0.23 -0.06 -0.46 -0.03 0.19 -0.44 -0.04 0.18 25 26 27 A A A Frequencies -- 1283.3202 1289.0413 1293.3316 Red. masses -- 2.0660 1.0993 1.2393 Frc consts -- 2.0047 1.0762 1.2214 IR Inten -- 0.0245 19.3327 8.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.00 3 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 4 1 0.38 0.26 0.03 0.02 0.02 0.00 -0.02 0.00 0.00 5 6 0.03 -0.10 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 6 1 0.10 -0.09 0.13 0.04 -0.02 0.07 0.03 0.10 0.04 7 1 0.07 0.04 -0.04 0.07 -0.03 -0.02 0.06 0.10 -0.04 8 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 0.08 -0.03 9 1 0.10 -0.10 0.10 0.04 0.10 -0.48 0.11 -0.15 0.41 10 1 0.34 -0.24 -0.05 0.27 0.41 0.01 -0.17 -0.47 -0.02 11 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.03 12 1 -0.33 -0.23 0.05 -0.27 0.41 -0.01 -0.17 0.48 -0.02 13 1 -0.09 -0.10 -0.09 -0.04 0.10 0.48 0.11 0.15 0.41 14 6 -0.03 -0.10 0.00 0.01 0.00 0.00 -0.01 0.05 0.00 15 1 -0.10 -0.09 -0.13 -0.04 -0.02 -0.07 0.03 -0.10 0.04 16 1 -0.07 0.03 0.04 -0.07 -0.02 0.02 0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1928 1323.8244 1344.8632 Red. masses -- 1.8224 1.2996 1.7434 Frc consts -- 1.8375 1.3419 1.8578 IR Inten -- 11.6981 3.9763 25.2300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 -0.01 -0.05 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 3 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 4 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.20 -0.16 -0.02 5 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.16 -0.02 6 1 -0.01 -0.21 0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 7 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.30 0.03 8 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 9 1 -0.28 0.04 0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 10 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 11 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 12 1 -0.37 0.06 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 13 1 -0.28 -0.05 0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 14 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.16 0.02 15 1 -0.01 0.21 0.04 0.00 -0.32 -0.06 -0.03 -0.39 -0.09 16 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.5026 1801.0865 2663.6320 Red. masses -- 2.0092 9.2598 1.0776 Frc consts -- 2.1719 17.6978 4.5047 IR Inten -- 1.0576 0.6474 1.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 3 1 -0.44 0.24 -0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 4 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 5 6 -0.07 -0.09 0.00 0.06 0.03 0.00 0.01 -0.01 -0.04 6 1 -0.05 0.13 -0.05 0.02 0.19 0.06 -0.29 0.03 0.18 7 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 0.15 0.05 0.37 8 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 9 1 -0.30 0.18 0.00 0.03 -0.02 0.01 -0.14 -0.23 -0.06 10 1 -0.18 0.11 0.01 0.01 0.00 0.00 -0.02 0.02 -0.36 11 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 12 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 0.02 0.02 0.37 13 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 0.14 -0.23 0.06 14 6 -0.07 0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 0.04 15 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 0.29 0.03 -0.18 16 1 -0.03 -0.08 -0.01 -0.04 0.11 0.07 -0.16 0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5454 2677.9623 2686.4884 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5222 4.5899 4.6338 IR Inten -- 26.5255 10.3787 77.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 4 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 6 1 0.35 -0.03 -0.22 -0.28 0.03 0.17 -0.21 0.02 0.13 7 1 -0.18 -0.06 -0.44 0.12 0.04 0.29 0.08 0.02 0.17 8 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 9 1 0.10 0.17 0.04 0.18 0.30 0.08 0.25 0.42 0.11 10 1 0.01 -0.01 0.24 0.02 -0.03 0.39 0.02 -0.03 0.39 11 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 12 1 0.01 0.01 0.23 -0.02 -0.03 -0.39 0.02 0.03 0.39 13 1 0.10 -0.17 0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 14 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 15 1 0.35 0.03 -0.21 0.28 0.03 -0.17 -0.21 -0.02 0.13 16 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 37 38 39 A A A Frequencies -- 2738.6121 2740.0523 2743.6741 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6404 4.6334 IR Inten -- 57.6618 2.5272 25.2739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 4 1 -0.04 0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 5 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 6 1 0.42 -0.05 -0.30 -0.41 0.05 0.29 0.00 0.00 0.00 7 1 0.15 0.06 0.44 -0.15 -0.06 -0.44 -0.01 0.00 -0.04 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 9 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 0.26 0.44 0.15 10 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 -0.46 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.02 12 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.04 0.00 0.46 13 1 0.05 -0.09 0.03 0.02 -0.04 0.01 -0.27 0.44 -0.15 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.41 0.05 -0.30 0.41 0.05 -0.30 0.00 0.00 0.00 16 1 0.15 -0.06 0.44 0.15 -0.06 0.45 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7768 2747.6956 2759.5430 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7372 4.6930 4.8325 IR Inten -- 83.4839 25.5312 48.9174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 3 1 0.36 0.57 0.03 0.11 0.17 0.01 0.37 0.59 0.03 4 1 0.36 -0.57 0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 6 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 7 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 8 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 9 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 10 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 11 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.16 0.04 0.01 0.51 0.00 0.00 -0.02 13 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 16 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 383.05683 397.42690 709.17223 X 1.00000 0.00004 0.00247 Y -0.00004 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21794 0.12213 Rotational constants (GHZ): 4.71142 4.54106 2.54486 Zero-point vibrational energy 356541.4 (Joules/Mol) 85.21544 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.88 351.09 494.02 675.57 690.74 (Kelvin) 967.20 1099.26 1159.96 1321.64 1336.87 1355.98 1382.13 1431.74 1479.04 1541.93 1595.44 1614.52 1663.49 1681.49 1703.94 1716.84 1763.82 1824.63 1826.87 1846.41 1854.64 1860.81 1882.20 1904.69 1934.96 1948.82 2591.36 3832.37 3835.12 3852.99 3865.25 3940.25 3942.32 3947.53 3950.56 3953.32 3970.36 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141494 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135309 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.789 21.904 74.936 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.624 Vibration 1 0.609 1.933 3.109 Vibration 2 0.659 1.773 1.773 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724042D-49 -49.140236 -113.149575 Total V=0 0.210398D+14 13.323041 30.677435 Vib (Bot) 0.210612D-61 -61.676516 -142.015426 Vib (Bot) 1 0.171084D+01 0.233210 0.536985 Vib (Bot) 2 0.802049D+00 -0.095799 -0.220586 Vib (Bot) 3 0.539632D+00 -0.267902 -0.616868 Vib (Bot) 4 0.359368D+00 -0.444460 -1.023408 Vib (Bot) 5 0.348341D+00 -0.457995 -1.054573 Vib (V=0) 0.612013D+01 0.786761 1.811584 Vib (V=0) 1 0.228241D+01 0.358393 0.825231 Vib (V=0) 2 0.144514D+01 0.159909 0.368204 Vib (V=0) 3 0.123566D+01 0.091901 0.211609 Vib (V=0) 4 0.111575D+01 0.047566 0.109525 Vib (V=0) 5 0.110938D+01 0.045080 0.103799 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117620D+06 5.070483 11.675217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083366 -0.000075447 0.000019890 2 6 0.000012627 -0.000035354 0.000017182 3 1 0.000000728 -0.000000795 -0.000007432 4 1 0.000005853 -0.000001822 -0.000004100 5 6 0.000051402 0.000118329 -0.000080174 6 1 0.000011573 -0.000001619 0.000003409 7 1 0.000014956 0.000001786 -0.000008024 8 6 0.000063073 -0.000090927 0.000137360 9 1 0.000007981 -0.000017479 0.000000075 10 1 -0.000001666 -0.000019418 0.000018599 11 6 -0.000146026 0.000126896 -0.000053995 12 1 0.000003405 -0.000011795 -0.000011918 13 1 -0.000026236 0.000007467 -0.000003712 14 6 0.000096468 0.000019728 -0.000028186 15 1 -0.000011160 -0.000011513 0.000001823 16 1 0.000000389 -0.000008036 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146026 RMS 0.000050576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171159 RMS 0.000028221 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 --- 0.00117 0.00302 0.00701 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04498 0.05966 0.06619 Eigenvalues --- 0.06829 0.07625 0.07642 0.07832 0.09213 Eigenvalues --- 0.09504 0.10804 0.10838 0.14155 0.15158 Eigenvalues --- 0.15896 0.24479 0.24777 0.25342 0.25395 Eigenvalues --- 0.25455 0.25484 0.25958 0.27118 0.27344 Eigenvalues --- 0.27977 0.32112 0.36324 0.36512 0.38215 Eigenvalues --- 0.43747 0.71690 Angle between quadratic step and forces= 67.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030253 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 -0.00002 0.00000 -0.00004 -0.00004 2.52649 R2 2.05701 0.00000 0.00000 -0.00003 -0.00003 2.05698 R3 2.83587 0.00009 0.00000 0.00031 0.00031 2.83618 R4 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05698 R5 2.83604 0.00004 0.00000 0.00013 0.00013 2.83618 R6 2.09362 -0.00001 0.00000 -0.00003 -0.00003 2.09358 R7 2.09851 -0.00001 0.00000 0.00000 0.00000 2.09851 R8 2.90518 -0.00012 0.00000 -0.00038 -0.00038 2.90481 R9 2.08764 -0.00002 0.00000 0.00001 0.00001 2.08765 R10 2.09196 -0.00002 0.00000 0.00006 0.00006 2.09202 R11 2.90056 -0.00017 0.00000 -0.00056 -0.00056 2.90000 R12 2.09203 -0.00001 0.00000 -0.00001 -0.00001 2.09202 R13 2.08767 -0.00001 0.00000 -0.00002 -0.00002 2.08765 R14 2.90456 0.00007 0.00000 0.00025 0.00025 2.90481 R15 2.09363 0.00000 0.00000 -0.00005 -0.00005 2.09358 R16 2.09858 0.00000 0.00000 -0.00007 -0.00007 2.09851 A1 2.12329 0.00002 0.00000 0.00011 0.00011 2.12340 A2 2.15390 -0.00004 0.00000 -0.00006 -0.00006 2.15385 A3 2.00588 0.00002 0.00000 -0.00005 -0.00005 2.00583 A4 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A5 2.15385 -0.00001 0.00000 0.00000 0.00000 2.15385 A6 2.00581 0.00001 0.00000 0.00001 0.00001 2.00583 A7 1.92061 -0.00001 0.00000 -0.00008 -0.00008 1.92053 A8 1.89567 -0.00001 0.00000 -0.00014 -0.00014 1.89553 A9 1.96359 0.00003 0.00000 0.00015 0.00015 1.96373 A10 1.84894 0.00001 0.00000 0.00006 0.00006 1.84901 A11 1.91452 0.00000 0.00000 0.00008 0.00008 1.91460 A12 1.91691 -0.00003 0.00000 -0.00007 -0.00007 1.91684 A13 1.92149 -0.00001 0.00000 -0.00001 -0.00001 1.92148 A14 1.91209 -0.00002 0.00000 -0.00026 -0.00026 1.91183 A15 1.93478 0.00005 0.00000 0.00044 0.00044 1.93521 A16 1.85602 0.00001 0.00000 -0.00003 -0.00003 1.85599 A17 1.92466 -0.00002 0.00000 -0.00002 -0.00002 1.92465 A18 1.91317 -0.00001 0.00000 -0.00015 -0.00015 1.91302 A19 1.91283 0.00000 0.00000 0.00019 0.00019 1.91302 A20 1.92478 -0.00002 0.00000 -0.00013 -0.00013 1.92465 A21 1.93511 0.00001 0.00000 0.00010 0.00010 1.93521 A22 1.85595 0.00000 0.00000 0.00004 0.00004 1.85599 A23 1.91211 -0.00001 0.00000 -0.00028 -0.00028 1.91183 A24 1.92141 0.00001 0.00000 0.00006 0.00006 1.92148 A25 1.96379 -0.00002 0.00000 -0.00006 -0.00006 1.96373 A26 1.92074 0.00000 0.00000 -0.00021 -0.00021 1.92053 A27 1.89555 0.00000 0.00000 -0.00002 -0.00002 1.89553 A28 1.91456 0.00001 0.00000 0.00004 0.00004 1.91460 A29 1.91672 0.00001 0.00000 0.00012 0.00012 1.91684 A30 1.84887 0.00000 0.00000 0.00014 0.00014 1.84901 D1 0.00838 0.00000 0.00000 0.00009 0.00009 0.00846 D2 3.13270 0.00000 0.00000 0.00027 0.00027 3.13297 D3 3.13301 -0.00002 0.00000 -0.00004 -0.00004 3.13297 D4 -0.02585 -0.00001 0.00000 0.00015 0.00015 -0.02570 D5 0.27782 0.00001 0.00000 0.00011 0.00011 0.27793 D6 2.41868 0.00001 0.00000 -0.00004 -0.00004 2.41865 D7 -1.84789 0.00000 0.00000 0.00001 0.00001 -1.84788 D8 -2.87969 -0.00001 0.00000 -0.00001 -0.00001 -2.87970 D9 -0.73883 0.00000 0.00000 -0.00015 -0.00015 -0.73898 D10 1.27779 -0.00001 0.00000 -0.00010 -0.00010 1.27768 D11 2.41920 -0.00001 0.00000 -0.00056 -0.00056 2.41865 D12 -1.84727 -0.00001 0.00000 -0.00060 -0.00060 -1.84788 D13 0.27862 -0.00002 0.00000 -0.00070 -0.00070 0.27793 D14 -0.73860 0.00000 0.00000 -0.00038 -0.00038 -0.73898 D15 1.27811 0.00000 0.00000 -0.00043 -0.00043 1.27768 D16 -2.87918 -0.00002 0.00000 -0.00052 -0.00052 -2.87970 D17 -2.90677 0.00000 0.00000 0.00045 0.00045 -2.90632 D18 1.34123 0.00000 0.00000 0.00064 0.00064 1.34187 D19 -0.77240 0.00000 0.00000 0.00072 0.00072 -0.77168 D20 1.23241 -0.00001 0.00000 0.00040 0.00040 1.23282 D21 -0.80278 0.00000 0.00000 0.00059 0.00059 -0.80218 D22 -2.91640 0.00000 0.00000 0.00067 0.00067 -2.91573 D23 -0.79298 0.00000 0.00000 0.00033 0.00033 -0.79266 D24 -2.82817 0.00000 0.00000 0.00052 0.00052 -2.82766 D25 1.34139 0.00000 0.00000 0.00059 0.00059 1.34198 D26 -1.07726 0.00000 0.00000 -0.00033 -0.00033 -1.07759 D27 -3.11471 0.00000 0.00000 -0.00042 -0.00042 -3.11513 D28 1.03575 -0.00001 0.00000 -0.00048 -0.00048 1.03526 D29 1.05526 0.00001 0.00000 -0.00006 -0.00006 1.05520 D30 -0.98220 0.00001 0.00000 -0.00015 -0.00015 -0.98234 D31 -3.11492 0.00000 0.00000 -0.00021 -0.00021 -3.11513 D32 3.09294 0.00000 0.00000 -0.00019 -0.00019 3.09275 D33 1.05548 0.00001 0.00000 -0.00028 -0.00028 1.05520 D34 -1.07725 0.00000 0.00000 -0.00034 -0.00034 -1.07759 D35 -0.77181 0.00001 0.00000 0.00013 0.00013 -0.77168 D36 -2.91614 0.00001 0.00000 0.00041 0.00041 -2.91573 D37 1.34183 0.00000 0.00000 0.00015 0.00015 1.34198 D38 1.34162 0.00000 0.00000 0.00025 0.00025 1.34187 D39 -0.80271 0.00001 0.00000 0.00053 0.00053 -0.80218 D40 -2.82793 0.00000 0.00000 0.00027 0.00027 -2.82766 D41 -2.90649 0.00001 0.00000 0.00018 0.00018 -2.90631 D42 1.23236 0.00001 0.00000 0.00046 0.00046 1.23282 D43 -0.79285 0.00000 0.00000 0.00020 0.00020 -0.79266 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.418233D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5007 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5008 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1079 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1105 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5374 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.1047 -DE/DX = 0.0 ! ! R10 R(8,10) 1.107 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5349 -DE/DX = -0.0002 ! ! R12 R(11,12) 1.1071 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.537 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6555 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.4096 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.9284 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6623 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.4064 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9246 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0431 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.6138 -DE/DX = 0.0 ! ! A9 A(2,5,8) 112.5052 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9367 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.6942 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.8311 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.093 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.5549 -DE/DX = 0.0 ! ! A15 A(5,8,11) 110.8545 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.3421 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.2751 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6163 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5971 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.2815 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8736 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3381 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.5558 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.0887 -DE/DX = 0.0 ! ! A25 A(1,14,11) 112.5171 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0502 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.607 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6963 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.8201 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9322 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.4799 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.4905 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.5081 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -1.4814 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 15.9179 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 138.5803 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -105.8761 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) -164.9943 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -42.332 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 73.2117 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 138.6101 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -105.8409 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 15.9639 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -42.3186 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 73.2304 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) -164.9647 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -166.5456 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 76.8466 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) -44.2551 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 70.6122 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -45.9957 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -167.0974 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -45.4345 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -162.0424 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 76.8559 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -61.7224 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) -178.46 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 59.3439 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 60.4619 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -56.2757 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -178.4718 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 177.2121 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 60.4745 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -61.7216 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -44.2214 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -167.0826 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 76.8812 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 76.8692 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -45.992 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -162.0282 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -166.5299 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.609 -DE/DX = 0.0 ! ! 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 11:24:01 2017.