Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7912. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1\Attempt 2 Method 2\lb3714_ts_pm6_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -1.73375 -1.03715 0. H -2.11368 -0.71122 0.96262 H -1.71726 -2.11255 -0.11344 C -0.96191 -0.22397 -0.79524 H -0.31863 -0.65498 -1.56219 C -1.14376 1.1802 -0.78971 H -0.63133 1.76798 -1.55065 C -2.10466 1.76186 0.00664 H -2.37471 1.34716 0.97357 H -2.34861 2.81198 -0.09158 C -3.67501 -0.52443 -0.76382 H -3.4322 -1.05569 -1.67539 H -4.11443 -1.14244 0.00819 C -3.83114 0.84413 -0.75953 H -4.41946 1.33533 0.00644 H -3.73103 1.41532 -1.67541 Add virtual bond connecting atoms C11 and C1 Dist= 4.06D+00. Add virtual bond connecting atoms H13 and H2 Dist= 4.27D+00. Add virtual bond connecting atoms C14 and C8 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0815 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3746 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1482 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.2583 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4159 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3769 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3774 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3969 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.1546 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 85.8322 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.2666 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.3455 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.2373 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 82.9875 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.3053 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.8179 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.0827 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.1557 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.7192 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.2823 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.8084 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.9693 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 100.2607 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.2712 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 87.3369 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 101.8618 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 88.8304 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 88.681 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 109.7826 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2999 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.0359 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.2762 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 80.3696 calculate D2E/DX2 analytically ! ! A27 A(8,14,11) 110.0076 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 89.4477 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 90.118 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 120.9399 calculate D2E/DX2 analytically ! ! A31 A(11,14,16) 120.6915 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 114.1128 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) -79.1021 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 120.8515 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,13) 22.5547 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 158.7606 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -31.64 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.2554 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 169.8548 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) -110.3649 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) 59.2344 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -166.9669 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -52.6252 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 70.3031 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -53.9111 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 60.4306 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) -176.6411 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 71.1102 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -174.5481 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) -51.6198 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -50.3794 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.948 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -0.4299 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -0.1232 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 169.3949 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) 33.0364 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) -170.8403 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,14) -60.2147 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -157.668 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -1.5447 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,14) 109.0809 calculate D2E/DX2 analytically ! ! D30 D(6,8,14,11) 52.602 calculate D2E/DX2 analytically ! ! D31 D(6,8,14,15) 175.5363 calculate D2E/DX2 analytically ! ! D32 D(6,8,14,16) -70.3509 calculate D2E/DX2 analytically ! ! D33 D(9,8,14,11) -69.2553 calculate D2E/DX2 analytically ! ! D34 D(9,8,14,15) 53.679 calculate D2E/DX2 analytically ! ! D35 D(9,8,14,16) 167.7918 calculate D2E/DX2 analytically ! ! D36 D(10,8,14,11) 177.5179 calculate D2E/DX2 analytically ! ! D37 D(10,8,14,15) -59.5478 calculate D2E/DX2 analytically ! ! D38 D(10,8,14,16) 54.565 calculate D2E/DX2 analytically ! ! D39 D(1,11,13,2) 22.7207 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) 110.8411 calculate D2E/DX2 analytically ! ! D41 D(14,11,13,2) -89.7444 calculate D2E/DX2 analytically ! ! D42 D(1,11,14,8) -0.5062 calculate D2E/DX2 analytically ! ! D43 D(1,11,14,15) -102.4122 calculate D2E/DX2 analytically ! ! D44 D(1,11,14,16) 102.125 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,8) -101.5236 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,15) 156.5704 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,16) 1.1076 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,8) 100.4385 calculate D2E/DX2 analytically ! ! D49 D(13,11,14,15) -1.4675 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,16) -156.9303 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733746 -1.037152 0.000000 2 1 0 -2.113684 -0.711223 0.962620 3 1 0 -1.717262 -2.112552 -0.113435 4 6 0 -0.961905 -0.223975 -0.795238 5 1 0 -0.318633 -0.654976 -1.562188 6 6 0 -1.143756 1.180202 -0.789706 7 1 0 -0.631334 1.767980 -1.550653 8 6 0 -2.104655 1.761856 0.006637 9 1 0 -2.374707 1.347164 0.973565 10 1 0 -2.348607 2.811983 -0.091584 11 6 0 -3.675014 -0.524435 -0.763824 12 1 0 -3.432202 -1.055687 -1.675385 13 1 0 -4.114432 -1.142436 0.008186 14 6 0 -3.831143 0.844129 -0.759534 15 1 0 -4.419461 1.335331 0.006440 16 1 0 -3.731033 1.415315 -1.675413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084998 0.000000 3 H 1.081492 1.810737 0.000000 4 C 1.374554 2.157329 2.145261 0.000000 5 H 2.142203 3.098391 2.485875 1.089850 0.000000 6 C 2.426599 2.754795 3.410056 1.415914 2.155327 7 H 3.389484 3.828884 4.278243 2.155879 2.443078 8 C 2.823484 2.651434 3.895578 2.427428 3.390009 9 H 2.653982 2.074900 3.685572 2.755567 3.829628 10 H 3.899010 3.685039 4.964889 3.411028 4.278233 11 C 2.148215 2.335219 2.603443 2.729876 3.452495 12 H 2.385794 2.969211 2.549053 2.751140 3.141289 13 H 2.383027 2.258292 2.588888 3.380457 4.136639 14 C 2.918079 2.886971 3.691598 3.061805 3.902473 15 H 3.583543 3.227890 4.382254 3.876702 4.820654 16 H 3.579212 3.754624 4.352114 3.336173 3.992919 6 7 8 9 10 6 C 0.000000 7 H 1.089541 0.000000 8 C 1.376884 2.143797 0.000000 9 H 2.156905 3.096468 1.086208 0.000000 10 H 2.145169 2.483516 1.082556 1.811331 0.000000 11 C 3.051839 3.890791 2.878674 2.865694 3.652800 12 H 3.319731 3.979135 3.539792 3.729467 4.317577 13 H 3.854373 4.799216 3.531872 3.186959 4.331919 14 C 2.708487 3.423178 2.100000 2.319026 2.552747 15 H 3.374634 4.118450 2.353774 2.261966 2.545299 16 H 2.744769 3.122190 2.365267 2.976802 2.523945 11 12 13 14 15 11 C 0.000000 12 H 1.082649 0.000000 13 H 1.082133 1.818619 0.000000 14 C 1.377448 2.146448 2.148508 0.000000 15 H 2.146215 3.085479 2.496473 1.083565 0.000000 16 H 2.144006 2.489006 3.086032 1.084025 1.819055 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 0.568484 -1.363341 0.507127 2 1 0 0.188547 -1.037411 1.469747 3 1 0 0.584967 -2.438741 0.393692 4 6 0 1.340326 -0.550165 -0.288111 5 1 0 1.983598 -0.981166 -1.055061 6 6 0 1.158477 0.854013 -0.282579 7 1 0 1.670900 1.441790 -1.043526 8 6 0 0.197579 1.435668 0.513764 9 1 0 -0.072474 1.020976 1.480692 10 1 0 -0.046372 2.485795 0.415543 11 6 0 -1.372783 -0.850621 -0.256697 12 1 0 -1.129972 -1.381874 -1.168258 13 1 0 -1.812202 -1.468622 0.515313 14 6 0 -1.528910 0.517943 -0.252407 15 1 0 -2.117228 1.009146 0.513567 16 1 0 -1.428800 1.089129 -1.168286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969323 3.8584711 2.4522213 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0440162623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112816546130 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0054 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=1.66D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=6.01D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.24D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.92D-05 Max=1.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.86D-06 Max=1.91D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.08D-07 Max=5.73D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.24D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.38D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=2.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05837 -0.95344 -0.92742 -0.80579 -0.75201 Alpha occ. eigenvalues -- -0.65695 -0.61960 -0.58848 -0.53137 -0.51290 Alpha occ. eigenvalues -- -0.50244 -0.46172 -0.46077 -0.44013 -0.42911 Alpha occ. eigenvalues -- -0.33020 -0.32423 Alpha virt. eigenvalues -- 0.01670 0.03185 0.09772 0.18380 0.19409 Alpha virt. eigenvalues -- 0.21002 0.21073 0.21632 0.21857 0.22446 Alpha virt. eigenvalues -- 0.22886 0.23518 0.23788 0.23966 0.24471 Alpha virt. eigenvalues -- 0.24491 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.274469 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849958 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862845 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157119 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862259 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.265485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.862383 0.000000 0.000000 0.000000 14 C 0.000000 4.279957 0.000000 0.000000 15 H 0.000000 0.000000 0.862168 0.000000 16 H 0.000000 0.000000 0.000000 0.855895 Mulliken charges: 1 1 C -0.274469 2 H 0.150042 3 H 0.135550 4 C -0.148012 5 H 0.137155 6 C -0.157119 7 H 0.137741 8 C -0.265485 9 H 0.149496 10 H 0.134727 11 C -0.283582 12 H 0.144360 13 H 0.137617 14 C -0.279957 15 H 0.137832 16 H 0.144105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011123 4 C -0.010857 6 C -0.019378 8 C 0.018738 11 C -0.001605 14 C 0.001980 APT charges: 1 1 C -0.274469 2 H 0.150042 3 H 0.135550 4 C -0.148012 5 H 0.137155 6 C -0.157119 7 H 0.137741 8 C -0.265485 9 H 0.149496 10 H 0.134727 11 C -0.283582 12 H 0.144360 13 H 0.137617 14 C -0.279957 15 H 0.137832 16 H 0.144105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011123 4 C -0.010857 6 C -0.019378 8 C 0.018738 11 C -0.001605 14 C 0.001980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5074 Y= -0.0299 Z= 0.1487 Tot= 0.5296 N-N= 1.440440162623D+02 E-N=-2.461238472051D+02 KE=-2.102870861441D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.954 -0.810 59.751 -8.447 -1.190 25.083 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 0.003153055 -0.000837927 0.001191158 2 1 0.000014574 0.000009259 0.000008699 3 1 0.000008766 0.000001130 -0.000006468 4 6 -0.000059871 -0.000006504 0.000067816 5 1 0.000024796 -0.000015716 -0.000007011 6 6 -0.000030665 0.000036479 -0.000019875 7 1 0.000005331 -0.000016836 0.000012510 8 6 0.004182498 0.002241646 0.001869662 9 1 0.000018681 -0.000011323 -0.000002277 10 1 0.000015424 0.000001596 -0.000008580 11 6 -0.003153994 0.000847042 -0.001201446 12 1 0.000001449 0.000015633 -0.000020052 13 1 -0.000001027 0.000022037 -0.000009590 14 6 -0.004162621 -0.002266277 -0.001864980 15 1 0.000000213 -0.000011806 -0.000006185 16 1 -0.000016608 -0.000008434 -0.000003381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182498 RMS 0.001259482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004864505 RMS 0.000588375 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08194 0.00163 0.00690 0.00819 0.01003 Eigenvalues --- 0.01181 0.01692 0.01939 0.02106 0.02393 Eigenvalues --- 0.02567 0.02771 0.02879 0.03116 0.03661 Eigenvalues --- 0.04073 0.04133 0.04298 0.04763 0.04868 Eigenvalues --- 0.05315 0.05669 0.06103 0.07602 0.10269 Eigenvalues --- 0.10893 0.10968 0.12889 0.22523 0.24626 Eigenvalues --- 0.25826 0.25982 0.26528 0.26989 0.27089 Eigenvalues --- 0.27402 0.27760 0.27890 0.40026 0.56348 Eigenvalues --- 0.56927 0.64728 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D24 D46 1 0.61199 0.51372 -0.17034 -0.15201 0.14953 R7 R15 D5 D27 D4 1 0.14810 -0.14476 0.14050 -0.13538 0.13081 RFO step: Lambda0=2.941000633D-04 Lambda=-1.85147596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00896089 RMS(Int)= 0.00011237 Iteration 2 RMS(Cart)= 0.00008675 RMS(Int)= 0.00007688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05035 0.00002 0.00000 0.00075 0.00079 2.05114 R2 2.04372 0.00000 0.00000 0.00063 0.00063 2.04435 R3 2.59753 0.00012 0.00000 0.00946 0.00946 2.60699 R4 4.05954 0.00271 0.00000 -0.05837 -0.05841 4.00113 R5 4.26755 0.00086 0.00000 0.03045 0.03045 4.29801 R6 2.05952 0.00003 0.00000 -0.00027 -0.00027 2.05925 R7 2.67569 0.00022 0.00000 -0.00939 -0.00936 2.66633 R8 2.05893 -0.00002 0.00000 0.00015 0.00015 2.05909 R9 2.60193 0.00002 0.00000 0.00601 0.00605 2.60798 R10 2.05264 0.00000 0.00000 -0.00098 -0.00098 2.05165 R11 2.04573 0.00000 0.00000 -0.00100 -0.00100 2.04474 R12 3.96843 0.00486 0.00000 0.01829 0.01828 3.98671 R13 2.04591 0.00001 0.00000 0.00103 0.00103 2.04694 R14 2.04494 -0.00011 0.00000 0.00092 0.00090 2.04584 R15 2.60300 -0.00026 0.00000 0.00827 0.00823 2.61123 R16 2.04764 -0.00001 0.00000 -0.00118 -0.00118 2.04646 R17 2.04851 0.00000 0.00000 -0.00105 -0.00105 2.04746 A1 1.97915 -0.00001 0.00000 -0.00017 -0.00024 1.97891 A2 2.13200 0.00009 0.00000 -0.00595 -0.00638 2.12562 A3 1.49805 -0.00041 0.00000 0.02575 0.02582 1.52387 A4 2.11650 -0.00003 0.00000 -0.00493 -0.00500 2.11150 A5 1.78627 -0.00013 0.00000 -0.00522 -0.00522 1.78104 A6 1.73202 0.00034 0.00000 0.01098 0.01104 1.74306 A7 1.44840 0.00046 0.00000 -0.02640 -0.02631 1.42210 A8 2.09972 -0.00014 0.00000 -0.00288 -0.00288 2.09684 A9 2.10867 0.00020 0.00000 -0.00185 -0.00186 2.10681 A10 2.06093 -0.00005 0.00000 0.00452 0.00453 2.06546 A11 2.06221 -0.00005 0.00000 0.00354 0.00352 2.06573 A12 2.10695 0.00004 0.00000 -0.00052 -0.00049 2.10646 A13 2.09932 0.00003 0.00000 -0.00248 -0.00250 2.09682 A14 2.12596 -0.00011 0.00000 -0.00143 -0.00144 2.12452 A15 2.11131 0.00008 0.00000 -0.00074 -0.00073 2.11058 A16 1.74988 0.00004 0.00000 -0.00438 -0.00435 1.74553 A17 1.97696 0.00002 0.00000 0.00132 0.00131 1.97827 A18 1.52432 -0.00005 0.00000 0.00384 0.00383 1.52815 A19 1.77782 0.00002 0.00000 0.00327 0.00324 1.78107 A20 1.55038 0.00012 0.00000 0.02016 0.02025 1.57064 A21 1.54778 -0.00038 0.00000 0.01526 0.01529 1.56306 A22 1.91607 0.00008 0.00000 0.00146 0.00143 1.91750 A23 1.99491 0.00004 0.00000 -0.00093 -0.00135 1.99356 A24 2.11247 -0.00015 0.00000 -0.00617 -0.00639 2.10609 A25 2.11667 0.00017 0.00000 -0.00597 -0.00608 2.11059 A26 1.40271 0.00046 0.00000 -0.01557 -0.01559 1.38712 A27 1.91999 -0.00048 0.00000 -0.00153 -0.00159 1.91840 A28 1.56116 0.00014 0.00000 0.00420 0.00423 1.56539 A29 1.57286 0.00027 0.00000 0.00176 0.00179 1.57464 A30 2.11080 0.00012 0.00000 -0.00131 -0.00131 2.10950 A31 2.10646 -0.00006 0.00000 -0.00143 -0.00143 2.10503 A32 1.99164 -0.00002 0.00000 0.00116 0.00115 1.99279 D1 -1.38059 0.00014 0.00000 -0.00402 -0.00405 -1.38465 D2 2.10926 -0.00003 0.00000 0.03023 0.03018 2.13944 D3 0.39365 -0.00017 0.00000 0.00128 0.00133 0.39499 D4 2.77089 0.00028 0.00000 -0.03037 -0.03031 2.74059 D5 -0.55222 0.00035 0.00000 -0.03128 -0.03121 -0.58343 D6 0.00446 0.00010 0.00000 0.00563 0.00559 0.01005 D7 2.96453 0.00016 0.00000 0.00472 0.00469 2.96922 D8 -1.92623 0.00002 0.00000 0.00627 0.00627 -1.91996 D9 1.03384 0.00009 0.00000 0.00536 0.00537 1.03920 D10 -2.91412 0.00008 0.00000 -0.00595 -0.00593 -2.92005 D11 -0.91848 0.00013 0.00000 -0.00808 -0.00799 -0.92647 D12 1.22702 0.00017 0.00000 -0.00793 -0.00786 1.21916 D13 -0.94093 -0.00001 0.00000 -0.00087 -0.00091 -0.94184 D14 1.05471 0.00003 0.00000 -0.00300 -0.00297 1.05174 D15 -3.08297 0.00008 0.00000 -0.00285 -0.00284 -3.08581 D16 1.24111 0.00004 0.00000 -0.00385 -0.00398 1.23713 D17 -3.04644 0.00009 0.00000 -0.00599 -0.00604 -3.05248 D18 -0.90094 0.00013 0.00000 -0.00584 -0.00591 -0.90685 D19 -0.87929 -0.00023 0.00000 0.00873 0.00887 -0.87042 D20 -2.96615 0.00011 0.00000 0.00309 0.00309 -2.96307 D21 -0.00750 0.00024 0.00000 0.00613 0.00614 -0.00136 D22 -0.00215 0.00016 0.00000 0.00146 0.00146 -0.00069 D23 2.95650 0.00029 0.00000 0.00450 0.00452 2.96102 D24 0.57659 -0.00004 0.00000 0.01066 0.01066 0.58726 D25 -2.98173 -0.00008 0.00000 0.00851 0.00850 -2.97323 D26 -1.05094 0.00001 0.00000 0.00914 0.00913 -1.04182 D27 -2.75183 0.00009 0.00000 0.01440 0.01441 -2.73742 D28 -0.02696 0.00005 0.00000 0.01225 0.01224 -0.01472 D29 1.90382 0.00014 0.00000 0.01288 0.01287 1.91670 D30 0.91808 -0.00019 0.00000 -0.00717 -0.00718 0.91089 D31 3.06369 -0.00011 0.00000 -0.00715 -0.00716 3.05653 D32 -1.22785 -0.00013 0.00000 -0.00601 -0.00602 -1.23387 D33 -1.20873 -0.00007 0.00000 -0.00617 -0.00617 -1.21490 D34 0.93688 0.00001 0.00000 -0.00615 -0.00614 0.93074 D35 2.92852 -0.00001 0.00000 -0.00501 -0.00500 2.92352 D36 3.09827 -0.00008 0.00000 -0.00845 -0.00846 3.08981 D37 -1.03931 0.00000 0.00000 -0.00842 -0.00843 -1.04773 D38 0.95234 -0.00002 0.00000 -0.00729 -0.00729 0.94505 D39 0.39655 -0.00017 0.00000 0.00164 0.00153 0.39808 D40 1.93454 -0.00021 0.00000 0.03071 0.03068 1.96522 D41 -1.56633 -0.00006 0.00000 -0.00863 -0.00864 -1.57498 D42 -0.00883 0.00009 0.00000 0.00658 0.00660 -0.00223 D43 -1.78743 0.00018 0.00000 0.00297 0.00299 -1.78444 D44 1.78242 0.00008 0.00000 0.00704 0.00704 1.78946 D45 -1.77192 -0.00005 0.00000 -0.01690 -0.01685 -1.78877 D46 2.73267 0.00005 0.00000 -0.02051 -0.02046 2.71221 D47 0.01933 -0.00006 0.00000 -0.01644 -0.01640 0.00293 D48 1.75298 -0.00025 0.00000 0.02402 0.02397 1.77696 D49 -0.02561 -0.00016 0.00000 0.02041 0.02036 -0.00525 D50 -2.73895 -0.00026 0.00000 0.02448 0.02442 -2.71453 Item Value Threshold Converged? Maximum Force 0.004865 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.031582 0.001800 NO RMS Displacement 0.008949 0.001200 NO Predicted change in Energy= 5.386190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750459 -1.029817 -0.004079 2 1 0 -2.108218 -0.705907 0.968146 3 1 0 -1.733669 -2.105402 -0.118893 4 6 0 -0.964748 -0.218730 -0.796530 5 1 0 -0.320837 -0.656622 -1.558826 6 6 0 -1.138374 1.181493 -0.790001 7 1 0 -0.621420 1.770633 -1.546935 8 6 0 -2.099057 1.768458 0.008245 9 1 0 -2.363727 1.358618 0.978142 10 1 0 -2.342497 2.817697 -0.094805 11 6 0 -3.664155 -0.534283 -0.762500 12 1 0 -3.435585 -1.059444 -1.681888 13 1 0 -4.117820 -1.152911 0.001394 14 6 0 -3.830631 0.837445 -0.756999 15 1 0 -4.422759 1.322161 0.009289 16 1 0 -3.737620 1.408141 -1.673271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085418 0.000000 3 H 1.081826 1.811223 0.000000 4 C 1.379558 2.158460 2.147083 0.000000 5 H 2.144838 3.095602 2.483640 1.089709 0.000000 6 C 2.425328 2.755714 3.407117 1.410962 2.153631 7 H 3.390819 3.830072 4.277856 2.153728 2.445824 8 C 2.819932 2.654049 3.893131 2.425538 3.390987 9 H 2.654332 2.080300 3.687804 2.755835 3.830248 10 H 3.893855 3.687891 4.960661 3.407418 4.278009 11 C 2.117307 2.333566 2.570880 2.718000 3.439022 12 H 2.378145 2.984891 2.536436 2.756029 3.143098 13 H 2.370566 2.274406 2.570192 3.383968 4.134933 14 C 2.894939 2.885267 3.669439 3.054562 3.897924 15 H 3.559939 3.223285 4.358420 3.870597 4.816672 16 H 3.560710 3.755162 4.333232 3.332297 3.993839 6 7 8 9 10 6 C 0.000000 7 H 1.089622 0.000000 8 C 1.380086 2.145228 0.000000 9 H 2.158517 3.095385 1.085689 0.000000 10 H 2.147178 2.483371 1.082028 1.811237 0.000000 11 C 3.053557 3.896949 2.888978 2.881670 3.664474 12 H 3.330832 3.993379 3.555262 3.751222 4.329653 13 H 3.866891 4.813444 3.551035 3.215379 4.350489 14 C 2.714351 3.434221 2.109675 2.331125 2.564068 15 H 3.383169 4.131966 2.366172 2.275878 2.564167 16 H 2.754562 3.139756 2.375334 2.986642 2.534714 11 12 13 14 15 11 C 0.000000 12 H 1.083196 0.000000 13 H 1.082611 1.818686 0.000000 14 C 1.381804 2.147013 2.149221 0.000000 15 H 2.148842 3.083283 2.493798 1.082942 0.000000 16 H 2.146605 2.486015 3.083511 1.083467 1.818741 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 0.406684 -1.404489 0.509047 2 1 0 0.083540 -1.041262 1.479499 3 1 0 0.311510 -2.476420 0.398351 4 6 0 1.273439 -0.682747 -0.285311 5 1 0 1.869082 -1.188303 -1.044976 6 6 0 1.246551 0.727958 -0.284368 7 1 0 1.822863 1.257083 -1.042765 8 6 0 0.351343 1.414900 0.510207 9 1 0 0.044383 1.038668 1.481261 10 1 0 0.218593 2.483369 0.402804 11 6 0 -1.444186 -0.715381 -0.254105 12 1 0 -1.270544 -1.265103 -1.171148 13 1 0 -1.960631 -1.280397 0.511459 14 6 0 -1.466929 0.666235 -0.254070 15 1 0 -2.006198 1.212984 0.509485 16 1 0 -1.314004 1.220532 -1.172367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004144 3.8682976 2.4567704 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0607247523 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ts_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998648 0.001969 0.000626 0.051936 Ang= 5.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860454625 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0054 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 -0.000534188 -0.000105705 -0.000012377 2 1 0.000038380 -0.000003486 0.000064846 3 1 0.000046331 -0.000027707 0.000030703 4 6 0.000154104 0.000309156 -0.000205532 5 1 0.000025220 0.000002573 0.000019194 6 6 0.000135545 -0.000203457 -0.000114783 7 1 0.000019793 0.000005419 0.000015483 8 6 -0.000244884 0.000009842 0.000053825 9 1 0.000032647 0.000015261 0.000020443 10 1 0.000000259 -0.000001043 -0.000006262 11 6 0.000434100 -0.000356283 0.000133465 12 1 -0.000034522 -0.000013418 -0.000041014 13 1 -0.000083925 -0.000022204 0.000007253 14 6 0.000068769 0.000396204 0.000054997 15 1 -0.000028065 -0.000004137 -0.000004091 16 1 -0.000029564 -0.000001016 -0.000016150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534188 RMS 0.000152593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339067 RMS 0.000061151 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08500 0.00178 0.00707 0.00812 0.01003 Eigenvalues --- 0.01189 0.01693 0.01944 0.02106 0.02391 Eigenvalues --- 0.02566 0.02774 0.02880 0.03115 0.03661 Eigenvalues --- 0.04075 0.04136 0.04298 0.04763 0.04870 Eigenvalues --- 0.05315 0.05674 0.06103 0.07610 0.10269 Eigenvalues --- 0.10893 0.10968 0.12889 0.22522 0.24621 Eigenvalues --- 0.25826 0.25982 0.26528 0.26988 0.27089 Eigenvalues --- 0.27402 0.27760 0.27889 0.39976 0.56344 Eigenvalues --- 0.56927 0.64674 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D24 R7 1 0.60105 0.52168 -0.17126 -0.14997 0.14931 D46 R15 D5 D27 D4 1 0.14930 -0.14685 0.14279 -0.13483 0.13395 RFO step: Lambda0=1.765415331D-06 Lambda=-1.88310469D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120012 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05114 0.00004 0.00000 0.00023 0.00022 2.05137 R2 2.04435 0.00003 0.00000 0.00015 0.00015 2.04450 R3 2.60699 0.00033 0.00000 0.00030 0.00030 2.60729 R4 4.00113 -0.00022 0.00000 -0.00353 -0.00353 3.99760 R5 4.29801 -0.00004 0.00000 0.00085 0.00085 4.29886 R6 2.05925 0.00000 0.00000 -0.00006 -0.00006 2.05919 R7 2.66633 -0.00012 0.00000 0.00031 0.00031 2.66664 R8 2.05909 0.00000 0.00000 0.00008 0.00008 2.05917 R9 2.60798 0.00019 0.00000 -0.00055 -0.00055 2.60743 R10 2.05165 0.00000 0.00000 -0.00022 -0.00022 2.05143 R11 2.04474 0.00000 0.00000 -0.00019 -0.00019 2.04455 R12 3.98671 -0.00011 0.00000 0.00849 0.00849 3.99520 R13 2.04694 0.00003 0.00000 0.00021 0.00021 2.04715 R14 2.04584 0.00005 0.00000 0.00031 0.00031 2.04614 R15 2.61123 0.00034 0.00000 -0.00013 -0.00013 2.61110 R16 2.04646 0.00001 0.00000 -0.00024 -0.00024 2.04622 R17 2.04746 0.00001 0.00000 -0.00023 -0.00023 2.04723 A1 1.97891 -0.00001 0.00000 -0.00024 -0.00024 1.97866 A2 2.12562 -0.00002 0.00000 -0.00028 -0.00028 2.12534 A3 1.52387 0.00004 0.00000 0.00088 0.00088 1.52476 A4 2.11150 0.00000 0.00000 -0.00029 -0.00029 2.11121 A5 1.78104 0.00002 0.00000 0.00043 0.00043 1.78148 A6 1.74306 -0.00001 0.00000 0.00077 0.00077 1.74383 A7 1.42210 -0.00005 0.00000 -0.00131 -0.00131 1.42079 A8 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A9 2.10681 0.00000 0.00000 0.00010 0.00010 2.10692 A10 2.06546 0.00000 0.00000 -0.00005 -0.00006 2.06540 A11 2.06573 -0.00001 0.00000 -0.00027 -0.00027 2.06546 A12 2.10646 0.00001 0.00000 0.00037 0.00037 2.10683 A13 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A14 2.12452 0.00000 0.00000 0.00061 0.00060 2.12513 A15 2.11058 0.00000 0.00000 0.00052 0.00052 2.11110 A16 1.74553 0.00000 0.00000 -0.00138 -0.00137 1.74416 A17 1.97827 0.00000 0.00000 0.00032 0.00032 1.97859 A18 1.52815 0.00002 0.00000 -0.00248 -0.00248 1.52567 A19 1.78107 0.00000 0.00000 0.00018 0.00018 1.78124 A20 1.57064 0.00001 0.00000 0.00090 0.00090 1.57154 A21 1.56306 0.00003 0.00000 0.00070 0.00070 1.56376 A22 1.91750 0.00001 0.00000 0.00042 0.00042 1.91792 A23 1.99356 0.00000 0.00000 -0.00020 -0.00021 1.99335 A24 2.10609 -0.00001 0.00000 -0.00022 -0.00022 2.10587 A25 2.11059 -0.00001 0.00000 -0.00040 -0.00040 2.11019 A26 1.38712 -0.00004 0.00000 -0.00114 -0.00114 1.38598 A27 1.91840 -0.00002 0.00000 -0.00050 -0.00050 1.91790 A28 1.56539 0.00003 0.00000 -0.00134 -0.00134 1.56405 A29 1.57464 0.00001 0.00000 -0.00218 -0.00218 1.57247 A30 2.10950 -0.00001 0.00000 0.00060 0.00060 2.11009 A31 2.10503 0.00000 0.00000 0.00064 0.00063 2.10566 A32 1.99279 0.00000 0.00000 0.00040 0.00040 1.99319 D1 -1.38465 -0.00003 0.00000 -0.00038 -0.00038 -1.38502 D2 2.13944 0.00003 0.00000 0.00191 0.00191 2.14134 D3 0.39499 0.00002 0.00000 0.00047 0.00047 0.39545 D4 2.74059 -0.00004 0.00000 -0.00069 -0.00069 2.73990 D5 -0.58343 -0.00003 0.00000 -0.00033 -0.00033 -0.58376 D6 0.01005 0.00002 0.00000 0.00176 0.00176 0.01181 D7 2.96922 0.00004 0.00000 0.00211 0.00211 2.97133 D8 -1.91996 0.00000 0.00000 0.00080 0.00080 -1.91917 D9 1.03920 0.00002 0.00000 0.00115 0.00115 1.04036 D10 -2.92005 0.00000 0.00000 -0.00107 -0.00107 -2.92112 D11 -0.92647 0.00000 0.00000 -0.00128 -0.00128 -0.92776 D12 1.21916 0.00000 0.00000 -0.00132 -0.00132 1.21784 D13 -0.94184 0.00000 0.00000 -0.00111 -0.00111 -0.94295 D14 1.05174 0.00000 0.00000 -0.00133 -0.00133 1.05041 D15 -3.08581 0.00000 0.00000 -0.00137 -0.00137 -3.08718 D16 1.23713 0.00001 0.00000 -0.00098 -0.00098 1.23615 D17 -3.05248 0.00001 0.00000 -0.00120 -0.00120 -3.05368 D18 -0.90685 0.00001 0.00000 -0.00123 -0.00124 -0.90808 D19 -0.87042 0.00003 0.00000 -0.00040 -0.00040 -0.87082 D20 -2.96307 -0.00001 0.00000 0.00027 0.00027 -2.96280 D21 -0.00136 0.00000 0.00000 0.00113 0.00113 -0.00023 D22 -0.00069 0.00001 0.00000 0.00063 0.00063 -0.00006 D23 2.96102 0.00002 0.00000 0.00149 0.00149 2.96251 D24 0.58726 0.00002 0.00000 -0.00286 -0.00286 0.58439 D25 -2.97323 0.00000 0.00000 0.00137 0.00137 -2.97186 D26 -1.04182 0.00000 0.00000 0.00083 0.00083 -1.04098 D27 -2.73742 0.00003 0.00000 -0.00202 -0.00202 -2.73944 D28 -0.01472 0.00001 0.00000 0.00222 0.00222 -0.01250 D29 1.91670 0.00001 0.00000 0.00168 0.00168 1.91838 D30 0.91089 0.00000 0.00000 -0.00140 -0.00140 0.90950 D31 3.05653 0.00000 0.00000 -0.00143 -0.00143 3.05510 D32 -1.23387 0.00000 0.00000 -0.00103 -0.00103 -1.23490 D33 -1.21490 0.00000 0.00000 -0.00149 -0.00149 -1.21639 D34 0.93074 0.00000 0.00000 -0.00152 -0.00152 0.92921 D35 2.92352 0.00000 0.00000 -0.00111 -0.00111 2.92240 D36 3.08981 0.00000 0.00000 -0.00130 -0.00130 3.08852 D37 -1.04773 0.00000 0.00000 -0.00133 -0.00133 -1.04907 D38 0.94505 0.00000 0.00000 -0.00092 -0.00092 0.94412 D39 0.39808 0.00002 0.00000 0.00048 0.00047 0.39856 D40 1.96522 0.00004 0.00000 0.00178 0.00178 1.96701 D41 -1.57498 -0.00001 0.00000 -0.00039 -0.00039 -1.57536 D42 -0.00223 0.00001 0.00000 0.00145 0.00145 -0.00078 D43 -1.78444 -0.00001 0.00000 0.00319 0.00319 -1.78125 D44 1.78946 0.00001 0.00000 -0.00133 -0.00134 1.78813 D45 -1.78877 0.00000 0.00000 0.00012 0.00012 -1.78865 D46 2.71221 -0.00003 0.00000 0.00187 0.00187 2.71408 D47 0.00293 0.00000 0.00000 -0.00266 -0.00266 0.00027 D48 1.77696 0.00005 0.00000 0.00243 0.00243 1.77939 D49 -0.00525 0.00002 0.00000 0.00417 0.00418 -0.00108 D50 -2.71453 0.00005 0.00000 -0.00035 -0.00035 -2.71489 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003944 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-5.883348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751851 -1.029232 -0.004371 2 1 0 -2.109187 -0.705035 0.968048 3 1 0 -1.734159 -2.104977 -0.118282 4 6 0 -0.965330 -0.218490 -0.796651 5 1 0 -0.321374 -0.656727 -1.558667 6 6 0 -1.137853 1.182033 -0.790019 7 1 0 -0.620360 1.770579 -1.547106 8 6 0 -2.096970 1.770133 0.008769 9 1 0 -2.363458 1.359893 0.977867 10 1 0 -2.340632 2.819168 -0.094801 11 6 0 -3.663877 -0.535432 -0.762927 12 1 0 -3.435277 -1.059924 -1.682819 13 1 0 -4.118174 -1.154785 0.000233 14 6 0 -3.832123 0.836010 -0.756974 15 1 0 -4.422713 1.320460 0.010485 16 1 0 -3.738238 1.407855 -1.672298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081903 1.811242 0.000000 4 C 1.379720 2.158540 2.147118 0.000000 5 H 2.144962 3.095625 2.483565 1.089678 0.000000 6 C 2.425681 2.755960 3.407527 1.411125 2.153716 7 H 3.391054 3.830309 4.278086 2.153737 2.445678 8 C 2.820590 2.654585 3.894130 2.425682 3.391054 9 H 2.654576 2.080547 3.688208 2.755897 3.830256 10 H 3.894230 3.688255 4.961408 3.407554 4.278102 11 C 2.115441 2.332832 2.569601 2.717305 3.438058 12 H 2.377404 2.985223 2.536476 2.755711 3.142351 13 H 2.369656 2.274857 2.569132 3.384095 4.134479 14 C 2.893626 2.884273 3.668621 3.054840 3.898247 15 H 3.557355 3.220553 4.356434 3.869540 4.815857 16 H 3.559088 3.753604 4.332584 3.331783 3.993791 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379793 2.145023 0.000000 9 H 2.158510 3.095568 1.085571 0.000000 10 H 2.147142 2.483560 1.081930 1.811249 0.000000 11 C 3.054704 3.898156 2.892463 2.883351 3.667521 12 H 3.331909 3.994236 3.558337 3.752808 4.332137 13 H 3.868789 4.815259 3.555346 3.218447 4.354422 14 C 2.716599 3.437026 2.114167 2.332618 2.568255 15 H 3.383825 4.133593 2.368816 2.275503 2.567542 16 H 2.755252 3.141402 2.377181 2.985917 2.536455 11 12 13 14 15 11 C 0.000000 12 H 1.083306 0.000000 13 H 1.082773 1.818794 0.000000 14 C 1.381736 2.146915 2.149058 0.000000 15 H 2.149031 3.083592 2.493930 1.082813 0.000000 16 H 2.146823 2.486329 3.083640 1.083346 1.818765 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 0.384691 -1.409377 0.509512 2 1 0 0.067559 -1.040634 1.480000 3 1 0 0.274535 -2.480106 0.400335 4 6 0 1.262668 -0.701414 -0.285202 5 1 0 1.850655 -1.216492 -1.044388 6 6 0 1.257774 0.709703 -0.284942 7 1 0 1.842196 1.229171 -1.043869 8 6 0 0.374633 1.411195 0.509917 9 1 0 0.060441 1.039901 1.480426 10 1 0 0.257437 2.481272 0.401416 11 6 0 -1.454450 -0.695320 -0.253883 12 1 0 -1.288986 -1.247404 -1.171149 13 1 0 -1.979789 -1.252858 0.511341 14 6 0 -1.458551 0.686410 -0.254168 15 1 0 -1.988065 1.241058 0.510334 16 1 0 -1.296582 1.238913 -1.171852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990648 3.8661230 2.4555824 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465715717 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ts_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000278 -0.000087 0.007380 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205526 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0054 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 0.000018529 0.000014452 -0.000003777 2 1 0.000005779 0.000001076 0.000003578 3 1 0.000000052 -0.000001187 0.000000470 4 6 -0.000004450 -0.000021040 0.000010608 5 1 -0.000001713 -0.000000199 -0.000001178 6 6 -0.000017458 0.000020004 0.000015865 7 1 -0.000000978 -0.000000068 -0.000000559 8 6 0.000052206 0.000005761 0.000000602 9 1 -0.000001299 -0.000000003 0.000000788 10 1 0.000001431 0.000001399 -0.000001690 11 6 -0.000010471 0.000015680 -0.000005738 12 1 -0.000001833 0.000000006 -0.000002276 13 1 -0.000006014 -0.000003733 -0.000003272 14 6 -0.000035023 -0.000033948 -0.000015936 15 1 0.000001201 0.000000050 0.000002774 16 1 0.000000043 0.000001750 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052206 RMS 0.000012929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039887 RMS 0.000005697 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08626 0.00182 0.00657 0.00806 0.01003 Eigenvalues --- 0.01191 0.01694 0.01953 0.02106 0.02392 Eigenvalues --- 0.02567 0.02774 0.02881 0.03113 0.03661 Eigenvalues --- 0.04078 0.04139 0.04297 0.04763 0.04871 Eigenvalues --- 0.05314 0.05678 0.06103 0.07605 0.10271 Eigenvalues --- 0.10893 0.10968 0.12889 0.22522 0.24621 Eigenvalues --- 0.25826 0.25982 0.26528 0.26988 0.27089 Eigenvalues --- 0.27402 0.27760 0.27890 0.39985 0.56343 Eigenvalues --- 0.56926 0.64680 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D24 D46 1 -0.61290 -0.51071 0.16948 0.15282 -0.15023 R7 R15 D5 D27 D4 1 -0.14943 0.14699 -0.13971 0.13652 -0.13073 RFO step: Lambda0=2.045755217D-08 Lambda=-6.24095980D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033957 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 0.00000 0.00000 0.00004 0.00004 2.05140 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R3 2.60729 -0.00002 0.00000 0.00008 0.00008 2.60738 R4 3.99760 0.00001 0.00000 -0.00126 -0.00126 3.99635 R5 4.29886 0.00001 0.00000 0.00093 0.00093 4.29979 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66664 0.00001 0.00000 -0.00004 -0.00004 2.66660 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R9 2.60743 -0.00003 0.00000 -0.00004 -0.00004 2.60739 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R12 3.99520 0.00004 0.00000 0.00089 0.00089 3.99609 R13 2.04715 0.00000 0.00000 0.00004 0.00004 2.04719 R14 2.04614 0.00000 0.00000 0.00004 0.00004 2.04618 R15 2.61110 -0.00001 0.00000 0.00005 0.00005 2.61115 R16 2.04622 0.00000 0.00000 -0.00002 -0.00002 2.04620 R17 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04720 A1 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A2 2.12534 0.00000 0.00000 -0.00012 -0.00012 2.12522 A3 1.52476 0.00000 0.00000 0.00060 0.00060 1.52535 A4 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A5 1.78148 0.00000 0.00000 -0.00015 -0.00015 1.78132 A6 1.74383 0.00000 0.00000 0.00018 0.00018 1.74401 A7 1.42079 0.00000 0.00000 -0.00078 -0.00078 1.42001 A8 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A9 2.10692 0.00000 0.00000 -0.00007 -0.00007 2.10684 A10 2.06540 0.00000 0.00000 0.00005 0.00005 2.06545 A11 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A12 2.10683 0.00000 0.00000 0.00000 0.00000 2.10683 A13 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.12513 0.00000 0.00000 0.00007 0.00007 2.12519 A15 2.11110 0.00000 0.00000 0.00002 0.00002 2.11112 A16 1.74416 0.00000 0.00000 -0.00014 -0.00014 1.74402 A17 1.97859 0.00000 0.00000 0.00002 0.00002 1.97861 A18 1.52567 0.00000 0.00000 -0.00023 -0.00023 1.52544 A19 1.78124 0.00000 0.00000 0.00010 0.00010 1.78135 A20 1.57154 0.00000 0.00000 0.00050 0.00050 1.57204 A21 1.56376 0.00000 0.00000 0.00024 0.00024 1.56400 A22 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A23 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99326 A24 2.10587 0.00000 0.00000 -0.00012 -0.00012 2.10575 A25 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A26 1.38598 0.00000 0.00000 -0.00042 -0.00042 1.38556 A27 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A28 1.56405 0.00000 0.00000 -0.00003 -0.00003 1.56402 A29 1.57247 0.00000 0.00000 -0.00030 -0.00030 1.57217 A30 2.11009 0.00000 0.00000 0.00003 0.00003 2.11012 A31 2.10566 0.00000 0.00000 0.00006 0.00006 2.10572 A32 1.99319 0.00000 0.00000 0.00004 0.00004 1.99323 D1 -1.38502 0.00000 0.00000 0.00008 0.00008 -1.38494 D2 2.14134 0.00000 0.00000 0.00074 0.00074 2.14208 D3 0.39545 0.00000 0.00000 0.00017 0.00017 0.39562 D4 2.73990 0.00000 0.00000 -0.00037 -0.00037 2.73953 D5 -0.58376 0.00000 0.00000 -0.00049 -0.00049 -0.58425 D6 0.01181 0.00000 0.00000 0.00033 0.00033 0.01214 D7 2.97133 0.00000 0.00000 0.00021 0.00021 2.97154 D8 -1.91917 0.00000 0.00000 0.00043 0.00043 -1.91873 D9 1.04036 0.00000 0.00000 0.00031 0.00031 1.04067 D10 -2.92112 0.00000 0.00000 -0.00054 -0.00054 -2.92166 D11 -0.92776 0.00000 0.00000 -0.00064 -0.00064 -0.92840 D12 1.21784 0.00000 0.00000 -0.00062 -0.00062 1.21722 D13 -0.94295 0.00000 0.00000 -0.00046 -0.00046 -0.94341 D14 1.05041 0.00000 0.00000 -0.00056 -0.00056 1.04985 D15 -3.08718 0.00000 0.00000 -0.00054 -0.00054 -3.08771 D16 1.23615 0.00000 0.00000 -0.00053 -0.00053 1.23561 D17 -3.05368 0.00000 0.00000 -0.00063 -0.00063 -3.05431 D18 -0.90808 0.00000 0.00000 -0.00061 -0.00061 -0.90869 D19 -0.87082 0.00000 0.00000 -0.00021 -0.00021 -0.87103 D20 -2.96280 0.00000 0.00000 0.00016 0.00016 -2.96264 D21 -0.00023 0.00000 0.00000 0.00018 0.00018 -0.00005 D22 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D23 2.96251 0.00000 0.00000 0.00005 0.00005 2.96256 D24 0.58439 0.00000 0.00000 -0.00008 -0.00008 0.58431 D25 -2.97186 0.00000 0.00000 0.00023 0.00023 -2.97163 D26 -1.04098 0.00000 0.00000 0.00027 0.00027 -1.04072 D27 -2.73944 0.00000 0.00000 -0.00006 -0.00006 -2.73950 D28 -0.01250 0.00000 0.00000 0.00025 0.00025 -0.01225 D29 1.91838 0.00000 0.00000 0.00029 0.00029 1.91866 D30 0.90950 0.00000 0.00000 -0.00053 -0.00053 0.90896 D31 3.05510 0.00000 0.00000 -0.00051 -0.00051 3.05458 D32 -1.23490 0.00000 0.00000 -0.00047 -0.00047 -1.23537 D33 -1.21639 0.00000 0.00000 -0.00055 -0.00055 -1.21694 D34 0.92921 0.00000 0.00000 -0.00053 -0.00053 0.92868 D35 2.92240 0.00000 0.00000 -0.00049 -0.00049 2.92191 D36 3.08852 0.00000 0.00000 -0.00053 -0.00053 3.08799 D37 -1.04907 0.00000 0.00000 -0.00051 -0.00051 -1.04957 D38 0.94412 0.00000 0.00000 -0.00046 -0.00046 0.94366 D39 0.39856 0.00000 0.00000 0.00016 0.00016 0.39872 D40 1.96701 0.00000 0.00000 0.00082 0.00082 1.96783 D41 -1.57536 0.00000 0.00000 0.00006 0.00006 -1.57530 D42 -0.00078 0.00000 0.00000 0.00063 0.00063 -0.00016 D43 -1.78125 0.00000 0.00000 0.00064 0.00064 -1.78060 D44 1.78813 0.00000 0.00000 0.00028 0.00028 1.78841 D45 -1.78865 0.00000 0.00000 0.00007 0.00007 -1.78857 D46 2.71408 0.00000 0.00000 0.00009 0.00009 2.71417 D47 0.00027 0.00000 0.00000 -0.00027 -0.00027 -0.00001 D48 1.77939 0.00000 0.00000 0.00087 0.00087 1.78026 D49 -0.00108 0.00000 0.00000 0.00089 0.00089 -0.00019 D50 -2.71489 0.00000 0.00000 0.00053 0.00053 -2.71436 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-2.097589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1154 -DE/DX = 0.0 ! ! R5 R(2,13) 2.2749 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1142 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.369 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7729 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3621 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9631 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.071 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.914 -DE/DX = 0.0 ! ! A7 A(1,2,13) 81.4052 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7175 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3389 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3419 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7122 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7607 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.957 -DE/DX = 0.0 ! ! A16 A(6,8,14) 99.9329 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3648 -DE/DX = 0.0 ! ! A18 A(9,8,14) 87.4145 -DE/DX = 0.0 ! ! A19 A(10,8,14) 102.0578 -DE/DX = 0.0 ! ! A20 A(1,11,12) 90.0426 -DE/DX = 0.0 ! ! A21 A(1,11,13) 89.597 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.8889 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2108 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6575 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9053 -DE/DX = 0.0 ! ! A26 A(2,13,11) 79.4111 -DE/DX = 0.0 ! ! A27 A(8,14,11) 109.8875 -DE/DX = 0.0 ! ! A28 A(8,14,15) 89.6133 -DE/DX = 0.0 ! ! A29 A(8,14,16) 90.0957 -DE/DX = 0.0 ! ! A30 A(11,14,15) 120.8994 -DE/DX = 0.0 ! ! A31 A(11,14,16) 120.6456 -DE/DX = 0.0 ! ! A32 A(15,14,16) 114.2014 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) -79.3558 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 122.6899 -DE/DX = 0.0 ! ! D3 D(11,1,2,13) 22.6579 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9847 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4471 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6765 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2447 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) -109.9601 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) 59.608 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -167.3677 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -53.1566 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 69.7771 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -54.0271 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 60.1841 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -176.8823 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 70.8259 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -174.963 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -52.0293 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -49.8943 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -169.7557 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -0.0131 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -0.0035 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 169.7391 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) 33.4833 -DE/DX = 0.0 ! ! D25 D(4,6,8,10) -170.2749 -DE/DX = 0.0 ! ! D26 D(4,6,8,14) -59.6438 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -156.9581 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -0.7162 -DE/DX = 0.0 ! ! D29 D(7,6,8,14) 109.9148 -DE/DX = 0.0 ! ! D30 D(6,8,14,11) 52.1103 -DE/DX = 0.0 ! ! D31 D(6,8,14,15) 175.0442 -DE/DX = 0.0 ! ! D32 D(6,8,14,16) -70.7544 -DE/DX = 0.0 ! ! D33 D(9,8,14,11) -69.694 -DE/DX = 0.0 ! ! D34 D(9,8,14,15) 53.2399 -DE/DX = 0.0 ! ! D35 D(9,8,14,16) 167.4413 -DE/DX = 0.0 ! ! D36 D(10,8,14,11) 176.959 -DE/DX = 0.0 ! ! D37 D(10,8,14,15) -60.1071 -DE/DX = 0.0 ! ! D38 D(10,8,14,16) 54.0943 -DE/DX = 0.0 ! ! D39 D(1,11,13,2) 22.8356 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) 112.7011 -DE/DX = 0.0 ! ! D41 D(14,11,13,2) -90.2617 -DE/DX = 0.0 ! ! D42 D(1,11,14,8) -0.0449 -DE/DX = 0.0 ! ! D43 D(1,11,14,15) -102.0579 -DE/DX = 0.0 ! ! D44 D(1,11,14,16) 102.4522 -DE/DX = 0.0 ! ! D45 D(12,11,14,8) -102.4818 -DE/DX = 0.0 ! ! D46 D(12,11,14,15) 155.5052 -DE/DX = 0.0 ! ! D47 D(12,11,14,16) 0.0153 -DE/DX = 0.0 ! ! D48 D(13,11,14,8) 101.9513 -DE/DX = 0.0 ! ! D49 D(13,11,14,15) -0.0616 -DE/DX = 0.0 ! ! D50 D(13,11,14,16) -155.5516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751851 -1.029232 -0.004371 2 1 0 -2.109187 -0.705035 0.968048 3 1 0 -1.734159 -2.104977 -0.118282 4 6 0 -0.965330 -0.218490 -0.796651 5 1 0 -0.321374 -0.656727 -1.558667 6 6 0 -1.137853 1.182033 -0.790019 7 1 0 -0.620360 1.770579 -1.547106 8 6 0 -2.096970 1.770133 0.008769 9 1 0 -2.363458 1.359893 0.977867 10 1 0 -2.340632 2.819168 -0.094801 11 6 0 -3.663877 -0.535432 -0.762927 12 1 0 -3.435277 -1.059924 -1.682819 13 1 0 -4.118174 -1.154785 0.000233 14 6 0 -3.832123 0.836010 -0.756974 15 1 0 -4.422713 1.320460 0.010485 16 1 0 -3.738238 1.407855 -1.672298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081903 1.811242 0.000000 4 C 1.379720 2.158540 2.147118 0.000000 5 H 2.144962 3.095625 2.483565 1.089678 0.000000 6 C 2.425681 2.755960 3.407527 1.411125 2.153716 7 H 3.391054 3.830309 4.278086 2.153737 2.445678 8 C 2.820590 2.654585 3.894130 2.425682 3.391054 9 H 2.654576 2.080547 3.688208 2.755897 3.830256 10 H 3.894230 3.688255 4.961408 3.407554 4.278102 11 C 2.115441 2.332832 2.569601 2.717305 3.438058 12 H 2.377404 2.985223 2.536476 2.755711 3.142351 13 H 2.369656 2.274857 2.569132 3.384095 4.134479 14 C 2.893626 2.884273 3.668621 3.054840 3.898247 15 H 3.557355 3.220553 4.356434 3.869540 4.815857 16 H 3.559088 3.753604 4.332584 3.331783 3.993791 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379793 2.145023 0.000000 9 H 2.158510 3.095568 1.085571 0.000000 10 H 2.147142 2.483560 1.081930 1.811249 0.000000 11 C 3.054704 3.898156 2.892463 2.883351 3.667521 12 H 3.331909 3.994236 3.558337 3.752808 4.332137 13 H 3.868789 4.815259 3.555346 3.218447 4.354422 14 C 2.716599 3.437026 2.114167 2.332618 2.568255 15 H 3.383825 4.133593 2.368816 2.275503 2.567542 16 H 2.755252 3.141402 2.377181 2.985917 2.536455 11 12 13 14 15 11 C 0.000000 12 H 1.083306 0.000000 13 H 1.082773 1.818794 0.000000 14 C 1.381736 2.146915 2.149058 0.000000 15 H 2.149031 3.083592 2.493930 1.082813 0.000000 16 H 2.146823 2.486329 3.083640 1.083346 1.818765 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 0.384691 -1.409377 0.509512 2 1 0 0.067559 -1.040634 1.480000 3 1 0 0.274535 -2.480106 0.400335 4 6 0 1.262668 -0.701414 -0.285202 5 1 0 1.850655 -1.216492 -1.044388 6 6 0 1.257774 0.709703 -0.284942 7 1 0 1.842196 1.229171 -1.043869 8 6 0 0.374633 1.411195 0.509917 9 1 0 0.060441 1.039901 1.480426 10 1 0 0.257437 2.481272 0.401416 11 6 0 -1.454450 -0.695320 -0.253883 12 1 0 -1.288986 -1.247404 -1.171149 13 1 0 -1.979789 -1.252858 0.511341 14 6 0 -1.458551 0.686410 -0.254168 15 1 0 -1.988065 1.241058 0.510334 16 1 0 -1.296582 1.238913 -1.171852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990648 3.8661230 2.4555824 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268584 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153773 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154017 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862489 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268321 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850801 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865349 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.862557 0.000000 0.000000 0.000000 14 C 0.000000 4.280284 0.000000 0.000000 15 H 0.000000 0.000000 0.862542 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268584 2 H 0.149219 3 H 0.134675 4 C -0.153773 5 H 0.137494 6 C -0.154017 7 H 0.137511 8 C -0.268321 9 H 0.149199 10 H 0.134651 11 C -0.280394 12 H 0.143870 13 H 0.137443 14 C -0.280284 15 H 0.137458 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015311 4 C -0.016278 6 C -0.016506 8 C 0.015529 11 C 0.000919 14 C 0.001025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0008 Z= 0.1478 Tot= 0.5516 N-N= 1.440465715717D+02 E-N=-2.461430514016D+02 KE=-2.102706127326D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C6H10|LB3714|17-Mar-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.751851383,-1.0292321747,-0.004 3707737|H,-2.1091865422,-0.7050347403,0.9680482417|H,-1.734159115,-2.1 049766995,-0.1182817311|C,-0.9653296418,-0.2184904671,-0.7966508881|H, -0.3213744416,-0.6567268877,-1.5586667079|C,-1.1378533215,1.1820326924 ,-0.7900193278|H,-0.6203596881,1.7705787953,-1.5471058716|C,-2.0969701 378,1.7701331582,0.0087689696|H,-2.363457544,1.3598928949,0.9778673532 |H,-2.3406321091,2.8191682946,-0.094800529|C,-3.6638773943,-0.53543181 66,-0.7629273068|H,-3.4352767307,-1.0599244803,-1.6828189833|H,-4.1181 743236,-1.154784743,0.000232724|C,-3.8321226654,0.8360100248,-0.756974 4559|H,-4.4227129615,1.320459782,0.0104854318|H,-3.7382379204,1.407855 327,-1.672298145||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD =5.743e-009|RMSF=1.293e-005|Dipole=-0.2074797,-0.0254278,0.0583329|PG= C01 [X(C6H10)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 11:22:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ts_pm6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.751851383,-1.0292321747,-0.0043707737 H,0,-2.1091865422,-0.7050347403,0.9680482417 H,0,-1.734159115,-2.1049766995,-0.1182817311 C,0,-0.9653296418,-0.2184904671,-0.7966508881 H,0,-0.3213744416,-0.6567268877,-1.5586667079 C,0,-1.1378533215,1.1820326924,-0.7900193278 H,0,-0.6203596881,1.7705787953,-1.5471058716 C,0,-2.0969701378,1.7701331582,0.0087689696 H,0,-2.363457544,1.3598928949,0.9778673532 H,0,-2.3406321091,2.8191682946,-0.094800529 C,0,-3.6638773943,-0.5354318166,-0.7629273068 H,0,-3.4352767307,-1.0599244803,-1.6828189833 H,0,-4.1181743236,-1.154784743,0.000232724 C,0,-3.8321226654,0.8360100248,-0.7569744559 H,0,-4.4227129615,1.320459782,0.0104854318 H,0,-3.7382379204,1.407855327,-1.672298145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1154 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.2749 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1142 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.369 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7729 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3621 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9631 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.071 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.914 calculate D2E/DX2 analytically ! ! A7 A(1,2,13) 81.4052 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1406 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7175 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3389 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3419 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.7122 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.1413 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.7607 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.957 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 99.9329 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3648 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 87.4145 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 102.0578 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 90.0426 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 89.597 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 109.8889 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2108 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6575 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9053 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 79.4111 calculate D2E/DX2 analytically ! ! A27 A(8,14,11) 109.8875 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 89.6133 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 90.0957 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 120.8994 calculate D2E/DX2 analytically ! ! A31 A(11,14,16) 120.6456 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 114.2014 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) -79.3558 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 122.6899 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,13) 22.6579 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.9847 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -33.4471 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6765 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.2447 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) -109.9601 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) 59.608 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -167.3677 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -53.1566 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 69.7771 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -54.0271 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 60.1841 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) -176.8823 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 70.8259 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -174.963 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) -52.0293 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -49.8943 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.7557 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -0.0131 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -0.0035 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 169.7391 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) 33.4833 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) -170.2749 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,14) -59.6438 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -156.9581 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -0.7162 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,14) 109.9148 calculate D2E/DX2 analytically ! ! D30 D(6,8,14,11) 52.1103 calculate D2E/DX2 analytically ! ! D31 D(6,8,14,15) 175.0442 calculate D2E/DX2 analytically ! ! D32 D(6,8,14,16) -70.7544 calculate D2E/DX2 analytically ! ! D33 D(9,8,14,11) -69.694 calculate D2E/DX2 analytically ! ! D34 D(9,8,14,15) 53.2399 calculate D2E/DX2 analytically ! ! D35 D(9,8,14,16) 167.4413 calculate D2E/DX2 analytically ! ! D36 D(10,8,14,11) 176.959 calculate D2E/DX2 analytically ! ! D37 D(10,8,14,15) -60.1071 calculate D2E/DX2 analytically ! ! D38 D(10,8,14,16) 54.0943 calculate D2E/DX2 analytically ! ! D39 D(1,11,13,2) 22.8356 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) 112.7011 calculate D2E/DX2 analytically ! ! D41 D(14,11,13,2) -90.2617 calculate D2E/DX2 analytically ! ! D42 D(1,11,14,8) -0.0449 calculate D2E/DX2 analytically ! ! D43 D(1,11,14,15) -102.0579 calculate D2E/DX2 analytically ! ! D44 D(1,11,14,16) 102.4522 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,8) -102.4818 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,15) 155.5052 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,16) 0.0153 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,8) 101.9513 calculate D2E/DX2 analytically ! ! D49 D(13,11,14,15) -0.0616 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,16) -155.5516 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751851 -1.029232 -0.004371 2 1 0 -2.109187 -0.705035 0.968048 3 1 0 -1.734159 -2.104977 -0.118282 4 6 0 -0.965330 -0.218490 -0.796651 5 1 0 -0.321374 -0.656727 -1.558667 6 6 0 -1.137853 1.182033 -0.790019 7 1 0 -0.620360 1.770579 -1.547106 8 6 0 -2.096970 1.770133 0.008769 9 1 0 -2.363458 1.359893 0.977867 10 1 0 -2.340632 2.819168 -0.094801 11 6 0 -3.663877 -0.535432 -0.762927 12 1 0 -3.435277 -1.059924 -1.682819 13 1 0 -4.118174 -1.154785 0.000233 14 6 0 -3.832123 0.836010 -0.756974 15 1 0 -4.422713 1.320460 0.010485 16 1 0 -3.738238 1.407855 -1.672298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081903 1.811242 0.000000 4 C 1.379720 2.158540 2.147118 0.000000 5 H 2.144962 3.095625 2.483565 1.089678 0.000000 6 C 2.425681 2.755960 3.407527 1.411125 2.153716 7 H 3.391054 3.830309 4.278086 2.153737 2.445678 8 C 2.820590 2.654585 3.894130 2.425682 3.391054 9 H 2.654576 2.080547 3.688208 2.755897 3.830256 10 H 3.894230 3.688255 4.961408 3.407554 4.278102 11 C 2.115441 2.332832 2.569601 2.717305 3.438058 12 H 2.377404 2.985223 2.536476 2.755711 3.142351 13 H 2.369656 2.274857 2.569132 3.384095 4.134479 14 C 2.893626 2.884273 3.668621 3.054840 3.898247 15 H 3.557355 3.220553 4.356434 3.869540 4.815857 16 H 3.559088 3.753604 4.332584 3.331783 3.993791 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379793 2.145023 0.000000 9 H 2.158510 3.095568 1.085571 0.000000 10 H 2.147142 2.483560 1.081930 1.811249 0.000000 11 C 3.054704 3.898156 2.892463 2.883351 3.667521 12 H 3.331909 3.994236 3.558337 3.752808 4.332137 13 H 3.868789 4.815259 3.555346 3.218447 4.354422 14 C 2.716599 3.437026 2.114167 2.332618 2.568255 15 H 3.383825 4.133593 2.368816 2.275503 2.567542 16 H 2.755252 3.141402 2.377181 2.985917 2.536455 11 12 13 14 15 11 C 0.000000 12 H 1.083306 0.000000 13 H 1.082773 1.818794 0.000000 14 C 1.381736 2.146915 2.149058 0.000000 15 H 2.149031 3.083592 2.493930 1.082813 0.000000 16 H 2.146823 2.486329 3.083640 1.083346 1.818765 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 0.384691 -1.409377 0.509512 2 1 0 0.067559 -1.040634 1.480000 3 1 0 0.274535 -2.480106 0.400335 4 6 0 1.262668 -0.701414 -0.285202 5 1 0 1.850655 -1.216492 -1.044388 6 6 0 1.257774 0.709703 -0.284942 7 1 0 1.842196 1.229171 -1.043869 8 6 0 0.374633 1.411195 0.509917 9 1 0 0.060441 1.039901 1.480426 10 1 0 0.257437 2.481272 0.401416 11 6 0 -1.454450 -0.695320 -0.253883 12 1 0 -1.288986 -1.247404 -1.171149 13 1 0 -1.979789 -1.252858 0.511341 14 6 0 -1.458551 0.686410 -0.254168 15 1 0 -1.988065 1.241058 0.510334 16 1 0 -1.296582 1.238913 -1.171852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990648 3.8661230 2.4555824 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0465715717 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1\Attempt 2 Method 2\lb3714_ts_pm6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205526 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0054 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=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.58D-07 Max=2.69D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.83D-08 Max=9.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.77D-08 Max=1.75D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.58D-09 Max=1.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268584 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153773 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154017 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862489 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268321 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850801 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865349 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.862557 0.000000 0.000000 0.000000 14 C 0.000000 4.280284 0.000000 0.000000 15 H 0.000000 0.000000 0.862542 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268584 2 H 0.149219 3 H 0.134675 4 C -0.153773 5 H 0.137494 6 C -0.154017 7 H 0.137511 8 C -0.268321 9 H 0.149199 10 H 0.134651 11 C -0.280394 12 H 0.143870 13 H 0.137443 14 C -0.280284 15 H 0.137458 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015311 4 C -0.016278 6 C -0.016506 8 C 0.015529 11 C 0.000919 14 C 0.001025 APT charges: 1 1 C -0.220069 2 H 0.122268 3 H 0.154935 4 C -0.193975 5 H 0.154225 6 C -0.194760 7 H 0.154323 8 C -0.219494 9 H 0.122202 10 H 0.154961 11 C -0.303795 12 H 0.135733 13 H 0.150679 14 C -0.303739 15 H 0.150731 16 H 0.135698 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057135 4 C -0.039751 6 C -0.040437 8 C 0.057669 11 C -0.017383 14 C -0.017309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0008 Z= 0.1478 Tot= 0.5516 N-N= 1.440465715717D+02 E-N=-2.461430514048D+02 KE=-2.102706127257D+01 Exact polarizability: 62.753 -0.015 67.157 -6.720 -0.027 33.558 Approx polarizability: 52.468 -0.018 60.151 -7.649 -0.030 24.972 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 --- -948.2977 -3.7433 -2.1801 -0.1400 -0.0062 1.3360 Low frequencies --- 4.5568 145.0323 200.5689 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5154202 4.9010175 3.6316863 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 -- -948.2977 145.0322 200.5689 Red. masses -- 6.8324 2.0452 4.7268 Frc consts -- 3.6200 0.0253 0.1120 IR Inten -- 15.7394 0.5769 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.25 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 13 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 16 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 4 5 6 A A A Frequencies -- 272.3101 355.0403 406.8265 Red. masses -- 2.6566 2.7485 2.0295 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4122 0.6347 1.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.01 -0.22 0.01 0.05 0.01 0.06 9 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 13 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 16 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4725 592.4026 661.9342 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5610 3.2304 5.9867 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 16 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.8915 796.7587 863.1330 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7787 0.0029 9.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 -0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.31 -0.10 -0.31 -0.41 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 13 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 16 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 898.0075 924.2081 927.0560 Red. masses -- 1.2695 1.1337 1.0662 Frc consts -- 0.6032 0.5706 0.5399 IR Inten -- 8.8814 26.7885 0.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 3 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 16 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.03 -0.13 16 17 18 A A A Frequencies -- 954.7037 973.5428 1035.6138 Red. masses -- 1.3241 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4579 2.0728 0.7609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.11 0.00 -0.02 -0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 16 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8336 1092.2278 1092.7273 Red. masses -- 1.4827 1.2273 1.3150 Frc consts -- 0.9591 0.8627 0.9252 IR Inten -- 10.1556 97.5188 16.0158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 0.08 -0.03 0.06 0.04 -0.02 0.02 2 1 -0.15 -0.31 0.10 -0.42 0.09 -0.16 -0.18 0.11 -0.10 3 1 0.39 0.05 -0.28 -0.35 0.05 -0.17 -0.20 0.01 -0.03 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 0.02 0.01 5 1 0.04 -0.20 0.06 0.00 -0.03 -0.01 0.00 0.09 -0.04 6 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 0.01 0.01 0.01 7 1 -0.04 -0.21 -0.06 0.00 0.08 0.02 0.00 0.05 0.03 8 6 -0.01 0.10 -0.04 0.03 0.01 0.03 -0.08 -0.04 -0.05 9 1 0.15 -0.31 -0.10 -0.20 0.00 -0.05 0.42 0.15 0.18 10 1 -0.39 0.05 0.28 -0.13 -0.03 -0.11 0.39 0.04 0.14 11 6 0.03 0.00 0.01 0.07 -0.01 0.03 0.06 -0.01 0.01 12 1 -0.20 0.04 -0.05 -0.46 0.08 -0.12 -0.18 -0.02 -0.02 13 1 -0.13 0.01 -0.08 -0.38 0.10 -0.19 -0.13 0.06 -0.06 14 6 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.10 -0.01 -0.03 15 1 0.13 0.02 0.08 -0.20 -0.04 -0.10 0.36 0.11 0.18 16 1 0.20 0.04 0.05 -0.22 -0.08 -0.08 0.46 0.04 0.10 22 23 24 A A A Frequencies -- 1132.4197 1176.4400 1247.8572 Red. masses -- 1.4927 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3246 3.2334 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.22 8 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0817 1306.1449 1324.1655 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1899 0.3221 23.8701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2315 1388.7044 1444.0342 Red. masses -- 1.1035 2.1697 3.9022 Frc consts -- 1.1470 2.4653 4.7942 IR Inten -- 9.6812 15.5412 1.3757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.14 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 0.03 15 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.9327 1609.7538 2704.6873 Red. masses -- 8.9506 7.0490 1.0872 Frc consts -- 13.6006 10.7621 4.6859 IR Inten -- 1.6019 0.1674 0.7432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.14 0.12 -0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.13 3 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 4 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7158 2711.7528 2735.8147 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4384 10.0125 86.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.13 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 10 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.07 0.27 0.39 13 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 16 1 0.00 0.01 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0758 2758.4444 2762.6026 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.8421 90.8307 28.2206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.05 0.50 0.05 4 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 10 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 0.02 0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 13 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 16 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7493 2771.6826 2774.1467 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9731 24.8059 140.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 3 1 -0.01 -0.10 -0.02 0.06 0.51 0.05 -0.03 -0.27 -0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 10 1 -0.01 0.09 -0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 11 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 -0.04 0.11 0.19 0.07 -0.22 -0.37 13 1 0.07 0.08 -0.11 0.12 0.12 -0.18 -0.21 -0.22 0.31 14 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.11 0.13 -0.13 -0.18 0.21 -0.22 -0.31 16 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 410.25566 466.80905 734.95445 X 0.99964 -0.00137 -0.02686 Y 0.00137 1.00000 -0.00010 Z 0.02686 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11785 Rotational constants (GHZ): 4.39906 3.86612 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09350 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.67 288.57 391.79 510.82 585.33 (Kelvin) 672.59 852.33 952.37 1025.69 1146.36 1241.85 1292.03 1329.73 1333.83 1373.60 1400.71 1490.02 1507.60 1571.47 1572.19 1629.30 1692.63 1795.39 1867.65 1879.25 1905.18 1911.03 1998.03 2077.64 2310.58 2316.07 3891.44 3897.23 3901.60 3936.22 3959.62 3968.78 3974.76 3976.41 3987.83 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129092D-45 -45.889099 -105.663556 Total V=0 0.357090D+14 13.552778 31.206425 Vib (Bot) 0.328874D-58 -58.482970 -134.662015 Vib (Bot) 1 0.140007D+01 0.146150 0.336522 Vib (Bot) 2 0.993933D+00 -0.002643 -0.006086 Vib (Bot) 3 0.708873D+00 -0.149432 -0.344080 Vib (Bot) 4 0.517950D+00 -0.285712 -0.657877 Vib (Bot) 5 0.435914D+00 -0.360599 -0.830310 Vib (Bot) 6 0.361589D+00 -0.441785 -1.017247 Vib (Bot) 7 0.254025D+00 -0.595123 -1.370321 Vib (V=0) 0.909719D+01 0.958907 2.207965 Vib (V=0) 1 0.198667D+01 0.298126 0.686461 Vib (V=0) 2 0.161261D+01 0.207529 0.477854 Vib (V=0) 3 0.136747D+01 0.135917 0.312961 Vib (V=0) 4 0.121991D+01 0.086328 0.198778 Vib (V=0) 5 0.116334D+01 0.065707 0.151296 Vib (V=0) 6 0.111705D+01 0.048071 0.110688 Vib (V=0) 7 0.106083D+01 0.025645 0.059050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134299D+06 5.128074 11.807826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018528 0.000014452 -0.000003777 2 1 0.000005780 0.000001076 0.000003578 3 1 0.000000052 -0.000001187 0.000000470 4 6 -0.000004449 -0.000021040 0.000010608 5 1 -0.000001713 -0.000000199 -0.000001178 6 6 -0.000017458 0.000020004 0.000015866 7 1 -0.000000978 -0.000000068 -0.000000559 8 6 0.000052206 0.000005761 0.000000601 9 1 -0.000001299 -0.000000003 0.000000788 10 1 0.000001431 0.000001399 -0.000001691 11 6 -0.000010471 0.000015680 -0.000005737 12 1 -0.000001833 0.000000006 -0.000002277 13 1 -0.000006014 -0.000003733 -0.000003272 14 6 -0.000035024 -0.000033949 -0.000015936 15 1 0.000001201 0.000000050 0.000002774 16 1 0.000000043 0.000001750 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052206 RMS 0.000012929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039887 RMS 0.000005697 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09437 0.00158 0.00645 0.00803 0.01021 Eigenvalues --- 0.01193 0.01687 0.01992 0.02134 0.02436 Eigenvalues --- 0.02573 0.02850 0.02882 0.03127 0.03695 Eigenvalues --- 0.04066 0.04120 0.04275 0.04773 0.04938 Eigenvalues --- 0.05355 0.05721 0.06087 0.07424 0.10370 Eigenvalues --- 0.10909 0.10973 0.12910 0.22521 0.24556 Eigenvalues --- 0.25841 0.25996 0.26525 0.26972 0.27036 Eigenvalues --- 0.27390 0.27765 0.27893 0.39881 0.55382 Eigenvalues --- 0.55964 0.64166 Eigenvectors required to have negative eigenvalues: R12 R4 D50 R15 R7 1 0.60842 0.52108 -0.16539 -0.15566 0.15462 D46 D24 D5 R9 R3 1 0.14300 -0.14296 0.13686 -0.13565 -0.13187 Angle between quadratic step and forces= 78.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040324 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R3 2.60729 -0.00002 0.00000 0.00009 0.00009 2.60738 R4 3.99760 0.00001 0.00000 -0.00134 -0.00134 3.99626 R5 4.29886 0.00001 0.00000 0.00101 0.00101 4.29987 R6 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R7 2.66664 0.00001 0.00000 -0.00003 -0.00003 2.66661 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60743 -0.00003 0.00000 -0.00005 -0.00005 2.60738 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 3.99520 0.00004 0.00000 0.00106 0.00106 3.99626 R13 2.04715 0.00000 0.00000 0.00005 0.00005 2.04720 R14 2.04614 0.00000 0.00000 0.00005 0.00005 2.04619 R15 2.61110 -0.00001 0.00000 0.00004 0.00004 2.61114 R16 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R17 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 A1 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A2 2.12534 0.00000 0.00000 -0.00013 -0.00013 2.12521 A3 1.52476 0.00000 0.00000 0.00062 0.00062 1.52537 A4 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A5 1.78148 0.00000 0.00000 -0.00013 -0.00013 1.78134 A6 1.74383 0.00000 0.00000 0.00018 0.00018 1.74401 A7 1.42079 0.00000 0.00000 -0.00084 -0.00084 1.41994 A8 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A9 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A10 2.06540 0.00000 0.00000 0.00005 0.00005 2.06545 A11 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A12 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A13 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A14 2.12513 0.00000 0.00000 0.00008 0.00008 2.12521 A15 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A16 1.74416 0.00000 0.00000 -0.00015 -0.00015 1.74401 A17 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A18 1.52567 0.00000 0.00000 -0.00030 -0.00030 1.52537 A19 1.78124 0.00000 0.00000 0.00010 0.00010 1.78134 A20 1.57154 0.00000 0.00000 0.00054 0.00054 1.57209 A21 1.56376 0.00000 0.00000 0.00024 0.00024 1.56401 A22 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91790 A23 1.99335 0.00000 0.00000 -0.00011 -0.00011 1.99325 A24 2.10587 0.00000 0.00000 -0.00013 -0.00013 2.10574 A25 2.11019 0.00000 0.00000 -0.00007 -0.00007 2.11013 A26 1.38598 0.00000 0.00000 -0.00048 -0.00048 1.38550 A27 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A28 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A29 1.57247 0.00000 0.00000 -0.00038 -0.00038 1.57209 A30 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A31 2.10566 0.00000 0.00000 0.00008 0.00008 2.10574 A32 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 D1 -1.38502 0.00000 0.00000 0.00009 0.00009 -1.38493 D2 2.14134 0.00000 0.00000 0.00080 0.00079 2.14214 D3 0.39545 0.00000 0.00000 0.00021 0.00021 0.39566 D4 2.73990 0.00000 0.00000 -0.00037 -0.00037 2.73953 D5 -0.58376 0.00000 0.00000 -0.00049 -0.00049 -0.58425 D6 0.01181 0.00000 0.00000 0.00038 0.00038 0.01219 D7 2.97133 0.00000 0.00000 0.00026 0.00026 2.97159 D8 -1.91917 0.00000 0.00000 0.00045 0.00045 -1.91872 D9 1.04036 0.00000 0.00000 0.00033 0.00033 1.04069 D10 -2.92112 0.00000 0.00000 -0.00067 -0.00067 -2.92178 D11 -0.92776 0.00000 0.00000 -0.00078 -0.00078 -0.92854 D12 1.21784 0.00000 0.00000 -0.00075 -0.00075 1.21709 D13 -0.94295 0.00000 0.00000 -0.00059 -0.00059 -0.94354 D14 1.05041 0.00000 0.00000 -0.00070 -0.00070 1.04971 D15 -3.08718 0.00000 0.00000 -0.00067 -0.00067 -3.08785 D16 1.23615 0.00000 0.00000 -0.00065 -0.00065 1.23549 D17 -3.05368 0.00000 0.00000 -0.00076 -0.00076 -3.05444 D18 -0.90808 0.00000 0.00000 -0.00074 -0.00074 -0.90882 D19 -0.87082 0.00000 0.00000 -0.00031 -0.00031 -0.87113 D20 -2.96280 0.00000 0.00000 0.00018 0.00018 -2.96261 D21 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D22 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D23 2.96251 0.00000 0.00000 0.00011 0.00011 2.96261 D24 0.58439 0.00000 0.00000 -0.00014 -0.00014 0.58425 D25 -2.97186 0.00000 0.00000 0.00026 0.00026 -2.97159 D26 -1.04098 0.00000 0.00000 0.00029 0.00029 -1.04069 D27 -2.73944 0.00000 0.00000 -0.00010 -0.00010 -2.73953 D28 -0.01250 0.00000 0.00000 0.00031 0.00031 -0.01219 D29 1.91838 0.00000 0.00000 0.00034 0.00034 1.91871 D30 0.90950 0.00000 0.00000 -0.00067 -0.00067 0.90882 D31 3.05510 0.00000 0.00000 -0.00065 -0.00065 3.05445 D32 -1.23490 0.00000 0.00000 -0.00059 -0.00059 -1.23549 D33 -1.21639 0.00000 0.00000 -0.00069 -0.00069 -1.21708 D34 0.92921 0.00000 0.00000 -0.00067 -0.00067 0.92854 D35 2.92240 0.00000 0.00000 -0.00061 -0.00061 2.92179 D36 3.08852 0.00000 0.00000 -0.00066 -0.00066 3.08785 D37 -1.04907 0.00000 0.00000 -0.00064 -0.00064 -1.04971 D38 0.94412 0.00000 0.00000 -0.00058 -0.00058 0.94354 D39 0.39856 0.00000 0.00000 0.00020 0.00020 0.39876 D40 1.96701 0.00000 0.00000 0.00091 0.00091 1.96792 D41 -1.57536 0.00000 0.00000 0.00009 0.00009 -1.57527 D42 -0.00078 0.00000 0.00000 0.00078 0.00078 0.00000 D43 -1.78125 0.00000 0.00000 0.00082 0.00082 -1.78043 D44 1.78813 0.00000 0.00000 0.00034 0.00034 1.78847 D45 -1.78865 0.00000 0.00000 0.00018 0.00018 -1.78847 D46 2.71408 0.00000 0.00000 0.00021 0.00021 2.71429 D47 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D48 1.77939 0.00000 0.00000 0.00104 0.00104 1.78043 D49 -0.00108 0.00000 0.00000 0.00107 0.00107 0.00000 D50 -2.71489 0.00000 0.00000 0.00060 0.00060 -2.71429 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-2.580845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1154 -DE/DX = 0.0 ! ! R5 R(2,13) 2.2749 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1142 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.369 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7729 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3621 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9631 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.071 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.914 -DE/DX = 0.0 ! ! A7 A(1,2,13) 81.4052 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1406 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7175 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3389 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3419 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7122 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.7607 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.957 -DE/DX = 0.0 ! ! A16 A(6,8,14) 99.9329 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3648 -DE/DX = 0.0 ! ! A18 A(9,8,14) 87.4145 -DE/DX = 0.0 ! ! A19 A(10,8,14) 102.0578 -DE/DX = 0.0 ! ! A20 A(1,11,12) 90.0426 -DE/DX = 0.0 ! ! A21 A(1,11,13) 89.597 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.8889 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2108 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6575 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9053 -DE/DX = 0.0 ! ! A26 A(2,13,11) 79.4111 -DE/DX = 0.0 ! ! A27 A(8,14,11) 109.8875 -DE/DX = 0.0 ! ! A28 A(8,14,15) 89.6133 -DE/DX = 0.0 ! ! A29 A(8,14,16) 90.0957 -DE/DX = 0.0 ! ! A30 A(11,14,15) 120.8994 -DE/DX = 0.0 ! ! A31 A(11,14,16) 120.6456 -DE/DX = 0.0 ! ! A32 A(15,14,16) 114.2014 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) -79.3558 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 122.6899 -DE/DX = 0.0 ! ! D3 D(11,1,2,13) 22.6579 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9847 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4471 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6765 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2447 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) -109.9601 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) 59.608 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -167.3677 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -53.1566 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 69.7771 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -54.0271 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 60.1841 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -176.8823 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 70.8259 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -174.963 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -52.0293 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -49.8943 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -169.7557 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -0.0131 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -0.0035 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 169.7391 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) 33.4833 -DE/DX = 0.0 ! ! D25 D(4,6,8,10) -170.2749 -DE/DX = 0.0 ! ! D26 D(4,6,8,14) -59.6438 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -156.9581 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -0.7162 -DE/DX = 0.0 ! ! D29 D(7,6,8,14) 109.9148 -DE/DX = 0.0 ! ! D30 D(6,8,14,11) 52.1103 -DE/DX = 0.0 ! ! D31 D(6,8,14,15) 175.0442 -DE/DX = 0.0 ! ! D32 D(6,8,14,16) -70.7544 -DE/DX = 0.0 ! ! D33 D(9,8,14,11) -69.694 -DE/DX = 0.0 ! ! D34 D(9,8,14,15) 53.2399 -DE/DX = 0.0 ! ! D35 D(9,8,14,16) 167.4413 -DE/DX = 0.0 ! ! D36 D(10,8,14,11) 176.959 -DE/DX = 0.0 ! ! D37 D(10,8,14,15) -60.1071 -DE/DX = 0.0 ! ! D38 D(10,8,14,16) 54.0943 -DE/DX = 0.0 ! ! D39 D(1,11,13,2) 22.8356 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) 112.7011 -DE/DX = 0.0 ! ! D41 D(14,11,13,2) -90.2617 -DE/DX = 0.0 ! ! D42 D(1,11,14,8) -0.0449 -DE/DX = 0.0 ! ! D43 D(1,11,14,15) -102.0579 -DE/DX = 0.0 ! ! D44 D(1,11,14,16) 102.4522 -DE/DX = 0.0 ! ! D45 D(12,11,14,8) -102.4818 -DE/DX = 0.0 ! ! D46 D(12,11,14,15) 155.5052 -DE/DX = 0.0 ! ! D47 D(12,11,14,16) 0.0153 -DE/DX = 0.0 ! ! D48 D(13,11,14,8) 101.9513 -DE/DX = 0.0 ! ! D49 D(13,11,14,15) -0.0616 -DE/DX = 0.0 ! ! 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 11:22:20 2017.