Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5464. 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 14-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelop e TS Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 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=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=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=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=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 -2.55902 1.38811 1.41798 H -3.59636 1.37017 1.15622 C -1.96071 2.54036 1.78898 H -2.48807 3.45535 1.96095 C -1.66973 0.07121 1.37897 H -2.30015 -0.74974 1.10787 C -0.45649 2.38442 1.86373 H -0.00365 3.33404 2.05881 C 0.24456 1.60988 -0.07241 H 0.73911 2.15459 -0.84934 H 1.18369 1.3787 0.38527 C 0.03408 0.11751 -0.01202 H 0.9105 -0.30422 0.434 H -0.14703 -0.3979 -0.93204 H -0.20249 1.69569 2.64221 H -1.29195 -0.10613 2.36423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3503 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5895 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.5141 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.2 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5083 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.737 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4996 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.7629 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.744 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 111.4615 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 124.7347 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.1947 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 115.5544 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.1947 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 108.1947 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3097 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 108.1947 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 109.7576 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 108.0222 calculate D2E/DX2 analytically ! ! A15 A(3,7,15) 109.7576 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7576 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 109.7637 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 109.7576 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 127.3781 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 88.8148 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 105.5827 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 90.8537 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 126.6729 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 83.7752 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 98.8707 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 111.2535 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 113.7296 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 106.9997 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 117.7612 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.8905 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 7.824 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -169.4793 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -172.4358 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 10.2609 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -2.586 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 118.8454 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) -119.7232 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 177.6759 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) -60.8927 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) 60.5387 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 174.118 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) 54.476 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,15) -65.166 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -3.1533 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) -122.7953 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,15) 117.5627 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) 25.1046 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) 137.3271 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) -100.5975 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 146.536 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -101.2415 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 20.8339 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -96.3267 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 15.8958 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 137.9712 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 104.021 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -165.8101 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) -82.6075 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -15.621 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 74.5479 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 157.7504 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) -136.337 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) -46.168 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) 37.0345 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) 28.3925 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) -87.1614 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 151.2413 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -158.1745 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 86.2716 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) -35.3257 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 115.4107 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -0.1432 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -121.7405 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 -2.559024 1.388113 1.417975 2 1 0 -3.596359 1.370166 1.156224 3 6 0 -1.960708 2.540361 1.788976 4 1 0 -2.488073 3.455354 1.960952 5 6 0 -1.669734 0.071215 1.378972 6 1 0 -2.300154 -0.749745 1.107871 7 6 0 -0.456491 2.384416 1.863725 8 1 0 -0.003649 3.334036 2.058806 9 6 0 0.244555 1.609885 -0.072414 10 1 0 0.739109 2.154591 -0.849339 11 1 0 1.183693 1.378696 0.385266 12 6 0 0.034084 0.117514 -0.012021 13 1 0 0.910499 -0.304220 0.434001 14 1 0 -0.147029 -0.397903 -0.932044 15 1 0 -0.202491 1.695689 2.642210 16 1 0 -1.291955 -0.106126 2.364230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.350296 2.108337 0.000000 4 H 2.138537 2.494773 1.070000 0.000000 5 C 1.589522 2.334262 2.519812 3.529982 0.000000 6 H 2.175687 2.485258 3.376970 4.294870 1.070000 7 C 2.368957 3.374616 1.514125 2.298626 2.656660 8 H 3.275243 4.192732 2.129039 2.489308 3.726126 9 C 3.182845 4.039757 3.032119 3.873963 2.852811 10 H 4.075032 4.840856 3.794540 4.472630 3.886946 11 H 3.882591 4.841834 3.634161 4.503016 3.292265 12 C 3.222347 4.014231 3.618421 4.625480 2.200000 13 H 3.983690 4.861784 4.262796 5.293039 2.773360 14 H 3.811846 4.402819 4.396224 5.357005 2.807045 15 H 2.673313 3.719202 2.129039 2.963851 2.527348 16 H 2.175687 2.991488 2.789632 3.778554 1.070000 6 7 8 9 10 6 H 0.000000 7 C 3.713943 0.000000 8 H 4.780740 1.070000 0.000000 9 C 3.665579 2.200000 2.752526 0.000000 10 H 4.637128 2.973717 3.224916 1.070000 0.000000 11 H 4.146036 2.426421 2.834408 1.070000 1.524440 12 C 2.730378 2.982940 3.825671 1.508349 2.312540 13 H 3.310723 3.337894 4.088100 2.088956 2.778864 14 H 2.986804 3.956437 4.784675 2.218900 2.703203 15 H 3.568548 1.070000 1.750451 2.752526 3.645287 16 H 1.734690 2.674193 3.686154 3.353027 4.423018 11 12 13 14 15 11 H 0.000000 12 C 1.752147 0.000000 13 H 1.705643 1.070000 0.000000 14 H 2.581169 1.070000 1.730093 0.000000 15 H 2.667544 3.097023 3.180342 4.142644 0.000000 16 H 3.499976 2.730378 2.935273 3.501630 2.123851 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 1.362000 0.762531 -0.414863 2 1 0 1.956623 1.348529 -1.084138 3 6 0 1.623285 -0.548952 -0.227671 4 1 0 2.484530 -1.045760 -0.623068 5 6 0 0.143556 1.396326 0.385311 6 1 0 0.100540 2.440650 0.156320 7 6 0 0.516177 -1.228921 0.549844 8 1 0 0.699523 -2.282163 0.594188 9 6 0 -1.382239 -0.847842 -0.494568 10 1 0 -1.935540 -1.529748 -1.105929 11 1 0 -1.903695 -1.181990 0.377974 12 6 0 -1.828878 0.518497 -0.037678 13 1 0 -2.392233 0.379092 0.861264 14 1 0 -2.423318 1.099639 -0.711335 15 1 0 0.470815 -0.827532 1.540666 16 1 0 0.339354 1.289449 1.431801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7807678 2.9655298 2.1414096 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 138.4660123748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.299071834896 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0141 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=8.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=2.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.47D-04 Max=5.88D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.62D-05 Max=7.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.13D-05 Max=8.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.49D-06 Max=8.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.96D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=3.74D-08 Max=3.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.77D-09 Max=5.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31305 -1.18097 -1.03763 -0.91892 -0.81234 Alpha occ. eigenvalues -- -0.69426 -0.60092 -0.55063 -0.52071 -0.50444 Alpha occ. eigenvalues -- -0.46989 -0.46693 -0.43994 -0.41990 -0.39914 Alpha occ. eigenvalues -- -0.33847 -0.32834 Alpha virt. eigenvalues -- 0.01358 0.02273 0.07575 0.13907 0.15045 Alpha virt. eigenvalues -- 0.16010 0.16680 0.17707 0.17958 0.18452 Alpha virt. eigenvalues -- 0.18751 0.19137 0.19232 0.19831 0.20091 Alpha virt. eigenvalues -- 0.20903 0.22077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159241 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874446 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.185813 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864339 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131640 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.928177 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.094623 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.924205 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864158 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.986917 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125725 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.928599 0.000000 0.000000 0.000000 14 H 0.000000 0.912642 0.000000 0.000000 15 H 0.000000 0.000000 0.902255 0.000000 16 H 0.000000 0.000000 0.000000 0.915284 Mulliken charges: 1 1 C -0.159241 2 H 0.125554 3 C -0.185813 4 H 0.135661 5 C -0.131640 6 H 0.071823 7 C -0.094623 8 H 0.075795 9 C -0.201936 10 H 0.135842 11 H 0.013083 12 C -0.125725 13 H 0.071401 14 H 0.087358 15 H 0.097745 16 H 0.084716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033688 3 C -0.050152 5 C 0.024899 7 C 0.078917 9 C -0.053011 12 C 0.033034 APT charges: 1 1 C -0.159241 2 H 0.125554 3 C -0.185813 4 H 0.135661 5 C -0.131640 6 H 0.071823 7 C -0.094623 8 H 0.075795 9 C -0.201936 10 H 0.135842 11 H 0.013083 12 C -0.125725 13 H 0.071401 14 H 0.087358 15 H 0.097745 16 H 0.084716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033688 3 C -0.050152 5 C 0.024899 7 C 0.078917 9 C -0.053011 12 C 0.033034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2271 Y= -0.2183 Z= 0.5806 Tot= 0.6605 N-N= 1.384660123748D+02 E-N=-2.331889050087D+02 KE=-2.115205389919D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.564 0.854 48.680 6.531 -2.297 28.887 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 0.063259707 -0.049574786 -0.000933140 2 1 -0.015352889 -0.011188338 -0.004632593 3 6 0.056565850 -0.048692355 -0.018838606 4 1 -0.001141778 0.016781967 -0.000136594 5 6 -0.021613626 0.069277115 -0.043265910 6 1 -0.005278185 -0.019466814 -0.020720853 7 6 -0.054563463 0.020207240 -0.052458581 8 1 0.020719212 0.020196711 -0.011269109 9 6 0.003445468 -0.054373208 0.087803154 10 1 -0.037203186 0.028676966 -0.030645579 11 1 0.052665894 0.030764092 0.042760013 12 6 -0.085305984 0.063749266 0.022672273 13 1 0.006515728 -0.027904411 0.028206004 14 1 -0.024998913 -0.010020223 -0.014086360 15 1 0.016542038 -0.028204532 0.001366555 16 1 0.025744124 -0.000228689 0.014179325 ------------------------------------------------------------------- Cartesian Forces: Max 0.087803154 RMS 0.036466202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082540691 RMS 0.022162703 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03416 -0.00506 0.00017 0.00514 0.00824 Eigenvalues --- 0.01178 0.01328 0.01865 0.02309 0.02828 Eigenvalues --- 0.03144 0.03302 0.03824 0.03977 0.04198 Eigenvalues --- 0.04624 0.04848 0.05675 0.05959 0.06121 Eigenvalues --- 0.06985 0.07335 0.09396 0.09833 0.10157 Eigenvalues --- 0.10263 0.13853 0.15566 0.23597 0.33480 Eigenvalues --- 0.37025 0.37906 0.38619 0.38809 0.38983 Eigenvalues --- 0.40456 0.41090 0.41957 0.42600 0.43359 Eigenvalues --- 0.46875 0.74623 Eigenvectors required to have negative eigenvalues: R10 R7 D43 A20 R3 1 0.64879 0.61744 -0.14087 -0.12319 -0.11739 D7 R14 D41 D10 D16 1 -0.11179 -0.10786 -0.10295 -0.09595 0.08650 RFO step: Lambda0=5.904824223D-02 Lambda=-1.38644523D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03806198 RMS(Int)= 0.00135656 Iteration 2 RMS(Cart)= 0.00148401 RMS(Int)= 0.00059588 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00059588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01621 0.00000 0.01150 0.01150 2.03351 R2 2.55169 0.00208 0.00000 0.01205 0.01263 2.56432 R3 3.00376 -0.08218 0.00000 -0.09660 -0.09664 2.90712 R4 2.02201 0.01489 0.00000 0.01069 0.01069 2.03270 R5 2.86128 -0.04927 0.00000 -0.06078 -0.06018 2.80110 R6 2.02201 0.02330 0.00000 0.01312 0.01312 2.03513 R7 4.15740 -0.08147 0.00000 -0.03111 -0.03162 4.12577 R8 2.02201 0.02218 0.00000 0.01174 0.01174 2.03375 R9 2.02201 0.02464 0.00000 0.00963 0.00963 2.03163 R10 4.15740 -0.08254 0.00000 0.20654 0.20663 4.36403 R11 2.02201 0.02308 0.00000 0.00865 0.00865 2.03066 R12 2.02201 0.01965 0.00000 0.00813 0.00813 2.03013 R13 2.02201 0.05787 0.00000 0.02263 0.02263 2.04464 R14 2.85037 -0.00872 0.00000 -0.05065 -0.05112 2.79925 R15 2.02201 0.02809 0.00000 0.01290 0.01290 2.03490 R16 2.02201 0.02117 0.00000 0.01051 0.01051 2.03252 A1 2.10726 0.00519 0.00000 -0.01119 -0.01129 2.09597 A2 2.12057 -0.01675 0.00000 -0.01079 -0.01088 2.10969 A3 2.05535 0.01154 0.00000 0.02194 0.02210 2.07745 A4 2.15974 -0.00276 0.00000 -0.01451 -0.01502 2.14473 A5 1.94537 0.01899 0.00000 0.02534 0.02636 1.97173 A6 2.17703 -0.01638 0.00000 -0.01138 -0.01196 2.16508 A7 1.88835 0.00787 0.00000 0.01837 0.01832 1.90668 A8 2.01680 -0.01706 0.00000 -0.00873 -0.00829 2.00851 A9 1.88835 0.01834 0.00000 0.03143 0.03079 1.91915 A10 1.88835 -0.00188 0.00000 -0.01964 -0.01981 1.86854 A11 1.89036 0.00628 0.00000 0.00988 0.00905 1.89941 A12 1.88835 -0.01224 0.00000 -0.03005 -0.03006 1.85830 A13 1.91563 0.01826 0.00000 0.03598 0.03486 1.95049 A14 1.88534 -0.02233 0.00000 -0.05699 -0.05691 1.82844 A15 1.91563 0.01426 0.00000 0.04243 0.03996 1.95560 A16 1.91563 -0.00442 0.00000 -0.00612 -0.00591 1.90972 A17 1.91574 0.00474 0.00000 0.02619 0.02456 1.94030 A18 1.91563 -0.01086 0.00000 -0.04266 -0.04171 1.87392 A19 2.22317 -0.01767 0.00000 -0.00508 -0.00518 2.21798 A20 1.55011 -0.01998 0.00000 -0.08210 -0.08173 1.46838 A21 1.84277 0.00796 0.00000 -0.00606 -0.00595 1.83682 A22 1.58570 0.00309 0.00000 0.03126 0.03072 1.61641 A23 2.21086 0.01254 0.00000 0.01332 0.01317 2.22403 A24 1.46215 0.04228 0.00000 0.06431 0.06405 1.52620 A25 1.72562 0.01257 0.00000 0.02128 0.02067 1.74629 A26 1.94174 -0.00973 0.00000 -0.03005 -0.03064 1.91110 A27 1.98496 -0.01960 0.00000 -0.03474 -0.03436 1.95060 A28 1.86750 0.00765 0.00000 0.01697 0.01772 1.88522 A29 2.05532 0.00173 0.00000 0.01127 0.01134 2.06666 A30 1.88304 0.00759 0.00000 0.01452 0.01327 1.89632 D1 0.13655 0.00062 0.00000 -0.01320 -0.01291 0.12365 D2 -2.95797 0.00433 0.00000 -0.00053 -0.00043 -2.95840 D3 -3.00957 -0.00359 0.00000 -0.02210 -0.02138 -3.03095 D4 0.17909 0.00013 0.00000 -0.00944 -0.00890 0.17019 D5 -0.04513 0.01224 0.00000 -0.01903 -0.01870 -0.06384 D6 2.07424 0.00422 0.00000 -0.03647 -0.03621 2.03803 D7 -2.08956 -0.00927 0.00000 -0.05750 -0.05769 -2.14725 D8 3.10103 0.01642 0.00000 -0.01006 -0.01016 3.09087 D9 -1.06278 0.00840 0.00000 -0.02749 -0.02767 -1.09045 D10 1.05660 -0.00509 0.00000 -0.04852 -0.04915 1.00745 D11 3.03893 -0.01372 0.00000 -0.04496 -0.04563 2.99330 D12 0.95079 -0.00558 0.00000 -0.02427 -0.02362 0.92716 D13 -1.13736 0.01267 0.00000 0.03689 0.03839 -1.09897 D14 -0.05504 -0.01042 0.00000 -0.03206 -0.03290 -0.08793 D15 -2.14318 -0.00228 0.00000 -0.01137 -0.01089 -2.15407 D16 2.05186 0.01597 0.00000 0.04980 0.05113 2.10298 D17 0.43816 0.00200 0.00000 0.00050 -0.00008 0.43808 D18 2.39681 0.01348 0.00000 0.01999 0.01920 2.41601 D19 -1.75576 0.00166 0.00000 -0.00933 -0.00935 -1.76511 D20 2.55754 -0.00077 0.00000 0.00350 0.00320 2.56074 D21 -1.76700 0.01071 0.00000 0.02299 0.02248 -1.74452 D22 0.36362 -0.00111 0.00000 -0.00633 -0.00607 0.35755 D23 -1.68122 -0.00095 0.00000 -0.01154 -0.01174 -1.69296 D24 0.27743 0.01053 0.00000 0.00795 0.00754 0.28497 D25 2.40805 -0.00129 0.00000 -0.02137 -0.02101 2.38704 D26 1.81551 -0.00004 0.00000 0.01331 0.01263 1.82814 D27 -2.89393 -0.01109 0.00000 -0.00997 -0.01054 -2.90447 D28 -1.44177 0.02677 0.00000 0.03395 0.03358 -1.40820 D29 -0.27264 -0.00622 0.00000 0.00743 0.00719 -0.26544 D30 1.30111 -0.01727 0.00000 -0.01586 -0.01597 1.28514 D31 2.75326 0.02059 0.00000 0.02807 0.02815 2.78141 D32 -2.37953 -0.00243 0.00000 0.00586 0.00638 -2.37315 D33 -0.80578 -0.01348 0.00000 -0.01743 -0.01678 -0.82257 D34 0.64637 0.02438 0.00000 0.02650 0.02733 0.67371 D35 0.49554 0.00388 0.00000 -0.00167 -0.00240 0.49314 D36 -1.52125 0.00688 0.00000 0.01697 0.01663 -1.50463 D37 2.63966 -0.01049 0.00000 -0.02357 -0.02418 2.61548 D38 -2.76067 0.02781 0.00000 0.01719 0.01704 -2.74363 D39 1.50572 0.03081 0.00000 0.03583 0.03607 1.54179 D40 -0.61655 0.01344 0.00000 -0.00471 -0.00474 -0.62129 D41 2.01430 -0.00595 0.00000 -0.06843 -0.06886 1.94543 D42 -0.00250 -0.00295 0.00000 -0.04979 -0.04984 -0.05234 D43 -2.12477 -0.02032 0.00000 -0.09033 -0.09065 -2.21542 Item Value Threshold Converged? Maximum Force 0.082541 0.000450 NO RMS Force 0.022163 0.000300 NO Maximum Displacement 0.123880 0.001800 NO RMS Displacement 0.038538 0.001200 NO Predicted change in Energy=-2.072676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519550 1.365992 1.405073 2 1 0 -3.554745 1.352321 1.111563 3 6 0 -1.939406 2.527687 1.799151 4 1 0 -2.493910 3.438214 1.942353 5 6 0 -1.671832 0.082748 1.369406 6 1 0 -2.296396 -0.747498 1.085817 7 6 0 -0.466513 2.423739 1.929279 8 1 0 -0.012658 3.383641 2.097895 9 6 0 0.245693 1.583625 -0.100508 10 1 0 0.732084 2.124877 -0.890820 11 1 0 1.177144 1.412846 0.422852 12 6 0 0.010371 0.123262 -0.021708 13 1 0 0.871074 -0.328218 0.441873 14 1 0 -0.210214 -0.409274 -0.929774 15 1 0 -0.177271 1.719168 2.687328 16 1 0 -1.257600 -0.111089 2.343609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076088 0.000000 3 C 1.356981 2.112719 0.000000 4 H 2.140895 2.483251 1.075658 0.000000 5 C 1.538380 2.285533 2.496799 3.501890 0.000000 6 H 2.149084 2.448131 3.370923 4.277014 1.076944 7 C 2.368244 3.369537 1.482280 2.267085 2.691931 8 H 3.291719 4.200654 2.129381 2.486721 3.765562 9 C 3.156059 3.995742 3.045425 3.888214 2.844325 10 H 4.052179 4.794089 3.812487 4.489852 3.880429 11 H 3.825245 4.782129 3.584683 4.459555 3.283564 12 C 3.159206 3.937632 3.591437 4.595418 2.183265 13 H 3.910810 4.781273 4.230508 5.268830 2.737806 14 H 3.733111 4.296064 4.366105 5.316723 2.768509 15 H 2.693545 3.744990 2.132530 2.979417 2.578470 16 H 2.157576 2.989378 2.779286 3.779817 1.076212 6 7 8 9 10 6 H 0.000000 7 C 3.757212 0.000000 8 H 4.827636 1.075095 0.000000 9 C 3.647426 2.309343 2.853030 0.000000 10 H 4.618367 3.078785 3.327394 1.074301 0.000000 11 H 4.143921 2.448026 2.847004 1.081976 1.559102 12 C 2.702962 3.053844 3.888872 1.481299 2.298410 13 H 3.259344 3.402173 4.159482 2.083368 2.795186 14 H 2.920472 4.033092 4.857161 2.206168 2.703953 15 H 3.624909 1.074578 1.773415 2.822995 3.714118 16 H 1.751043 2.687534 3.717983 3.332515 4.406804 11 12 13 14 15 11 H 0.000000 12 C 1.794999 0.000000 13 H 1.767865 1.076824 0.000000 14 H 2.659790 1.075563 1.748476 0.000000 15 H 2.656337 3.149762 3.214481 4.196997 0.000000 16 H 3.455382 2.693956 2.862691 3.449778 2.152927 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 1.281603 0.818525 -0.411333 2 1 0 1.823908 1.436551 -1.105533 3 6 0 1.624504 -0.484309 -0.248725 4 1 0 2.496347 -0.919936 -0.703874 5 6 0 0.101488 1.386211 0.395932 6 1 0 0.000344 2.437489 0.185236 7 6 0 0.634414 -1.248102 0.547199 8 1 0 0.846209 -2.302111 0.541284 9 6 0 -1.386293 -0.865108 -0.503099 10 1 0 -1.928917 -1.546551 -1.131842 11 1 0 -1.808936 -1.284380 0.400370 12 6 0 -1.832495 0.461203 -0.017250 13 1 0 -2.365830 0.315240 0.906763 14 1 0 -2.434136 1.069207 -0.669320 15 1 0 0.549821 -0.874888 1.551327 16 1 0 0.281866 1.258859 1.449250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7372416 2.9796724 2.1494587 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 138.5014255357 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.009105 -0.007723 -0.018530 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.278194778463 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0131 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 0.051056300 -0.043579290 0.000200524 2 1 -0.012391336 -0.008514922 -0.005166859 3 6 0.049151534 -0.039231362 -0.013762907 4 1 -0.001104094 0.014104745 -0.001933605 5 6 -0.020028240 0.056599899 -0.036252370 6 1 -0.002479659 -0.016479179 -0.018013478 7 6 -0.049537830 0.017725936 -0.041199999 8 1 0.017722298 0.015641724 -0.010656035 9 6 0.019838743 -0.052820141 0.078570543 10 1 -0.037535165 0.024909253 -0.027227106 11 1 0.038038983 0.030897279 0.037516607 12 6 -0.071027374 0.057195933 0.015563395 13 1 0.002031374 -0.023689502 0.025160152 14 1 -0.023730292 -0.007958525 -0.009638936 15 1 0.015713410 -0.024662853 -0.002627068 16 1 0.024281350 -0.000138996 0.009467142 ------------------------------------------------------------------- Cartesian Forces: Max 0.078570543 RMS 0.031530470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072520176 RMS 0.019115508 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04403 -0.00346 0.00017 0.00518 0.00821 Eigenvalues --- 0.01180 0.01326 0.01865 0.02311 0.02826 Eigenvalues --- 0.03152 0.03302 0.03823 0.03975 0.04200 Eigenvalues --- 0.04620 0.04855 0.05672 0.05957 0.06161 Eigenvalues --- 0.06994 0.07320 0.09381 0.09823 0.10143 Eigenvalues --- 0.10265 0.13955 0.15539 0.23684 0.33457 Eigenvalues --- 0.37023 0.37904 0.38619 0.38808 0.38982 Eigenvalues --- 0.40455 0.41089 0.41958 0.42591 0.43355 Eigenvalues --- 0.46873 0.74581 Eigenvectors required to have negative eigenvalues: R10 R7 D43 A20 D7 1 -0.68759 -0.56014 0.15332 0.13347 0.11982 D41 R14 D10 R3 D16 1 0.11791 0.11264 0.10319 0.10099 -0.09717 RFO step: Lambda0=4.224314778D-02 Lambda=-1.18586305D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.04230321 RMS(Int)= 0.00128297 Iteration 2 RMS(Cart)= 0.00128443 RMS(Int)= 0.00064146 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00064146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 0.01344 0.00000 0.01036 0.01036 2.04387 R2 2.56432 0.00386 0.00000 0.01401 0.01459 2.57892 R3 2.90712 -0.06793 0.00000 -0.07772 -0.07776 2.82936 R4 2.03270 0.01225 0.00000 0.01022 0.01022 2.04292 R5 2.80110 -0.04034 0.00000 -0.05698 -0.05636 2.74474 R6 2.03513 0.01889 0.00000 0.01203 0.01203 2.04716 R7 4.12577 -0.07252 0.00000 -0.07996 -0.08044 4.04533 R8 2.03375 0.01794 0.00000 0.01048 0.01048 2.04423 R9 2.03163 0.01978 0.00000 0.00864 0.00864 2.04028 R10 4.36403 -0.07106 0.00000 0.20206 0.20210 4.56612 R11 2.03066 0.01855 0.00000 0.00743 0.00743 2.03809 R12 2.03013 0.01559 0.00000 0.00694 0.00694 2.03707 R13 2.04464 0.04602 0.00000 0.01870 0.01870 2.06334 R14 2.79925 -0.00959 0.00000 -0.04962 -0.05010 2.74915 R15 2.03490 0.02239 0.00000 0.01176 0.01176 2.04666 R16 2.03252 0.01695 0.00000 0.00975 0.00975 2.04227 A1 2.09597 0.00353 0.00000 -0.01009 -0.01020 2.08577 A2 2.10969 -0.01367 0.00000 -0.00995 -0.01004 2.09965 A3 2.07745 0.01009 0.00000 0.01993 0.02010 2.09755 A4 2.14473 -0.00304 0.00000 -0.01622 -0.01671 2.12802 A5 1.97173 0.01699 0.00000 0.02780 0.02881 2.00054 A6 2.16508 -0.01411 0.00000 -0.01222 -0.01279 2.15229 A7 1.90668 0.00758 0.00000 0.01537 0.01529 1.92197 A8 2.00851 -0.01513 0.00000 -0.00681 -0.00625 2.00226 A9 1.91915 0.01664 0.00000 0.02908 0.02846 1.94761 A10 1.86854 -0.00224 0.00000 -0.01980 -0.01998 1.84856 A11 1.89941 0.00522 0.00000 0.00895 0.00823 1.90764 A12 1.85830 -0.01199 0.00000 -0.02788 -0.02796 1.83033 A13 1.95049 0.01546 0.00000 0.03308 0.03183 1.98232 A14 1.82844 -0.01955 0.00000 -0.05911 -0.05899 1.76944 A15 1.95560 0.01171 0.00000 0.04063 0.03787 1.99346 A16 1.90972 -0.00376 0.00000 -0.00225 -0.00200 1.90772 A17 1.94030 0.00359 0.00000 0.02367 0.02199 1.96229 A18 1.87392 -0.01034 0.00000 -0.04546 -0.04438 1.82954 A19 2.21798 -0.01543 0.00000 -0.00265 -0.00275 2.21524 A20 1.46838 -0.01793 0.00000 -0.08076 -0.08002 1.38836 A21 1.83682 0.00751 0.00000 -0.00827 -0.00827 1.82855 A22 1.61641 0.00275 0.00000 0.03280 0.03211 1.64852 A23 2.22403 0.01013 0.00000 0.01332 0.01312 2.23715 A24 1.52620 0.03747 0.00000 0.06521 0.06447 1.59067 A25 1.74629 0.01167 0.00000 0.02872 0.02817 1.77446 A26 1.91110 -0.01015 0.00000 -0.03673 -0.03747 1.87362 A27 1.95060 -0.01822 0.00000 -0.03587 -0.03553 1.91507 A28 1.88522 0.00736 0.00000 0.01719 0.01805 1.90327 A29 2.06666 0.00203 0.00000 0.01002 0.01017 2.07683 A30 1.89632 0.00644 0.00000 0.01316 0.01172 1.90804 D1 0.12365 0.00064 0.00000 -0.01453 -0.01423 0.10942 D2 -2.95840 0.00406 0.00000 -0.00279 -0.00262 -2.96102 D3 -3.03095 -0.00342 0.00000 -0.02393 -0.02322 -3.05418 D4 0.17019 0.00000 0.00000 -0.01219 -0.01162 0.15857 D5 -0.06384 0.01115 0.00000 -0.01989 -0.01960 -0.08344 D6 2.03803 0.00363 0.00000 -0.03870 -0.03840 1.99963 D7 -2.14725 -0.00995 0.00000 -0.05785 -0.05797 -2.20522 D8 3.09087 0.01511 0.00000 -0.01041 -0.01053 3.08033 D9 -1.09045 0.00758 0.00000 -0.02922 -0.02933 -1.11978 D10 1.00745 -0.00600 0.00000 -0.04838 -0.04890 0.95855 D11 2.99330 -0.01269 0.00000 -0.04610 -0.04676 2.94654 D12 0.92716 -0.00451 0.00000 -0.02523 -0.02468 0.90249 D13 -1.09897 0.01333 0.00000 0.04297 0.04440 -1.05457 D14 -0.08793 -0.00967 0.00000 -0.03406 -0.03484 -0.12278 D15 -2.15407 -0.00150 0.00000 -0.01319 -0.01276 -2.16683 D16 2.10298 0.01634 0.00000 0.05501 0.05631 2.15930 D17 0.43808 0.00161 0.00000 0.00487 0.00434 0.44241 D18 2.41601 0.01171 0.00000 0.02462 0.02370 2.43971 D19 -1.76511 0.00123 0.00000 -0.00665 -0.00658 -1.77169 D20 2.56074 -0.00015 0.00000 0.00551 0.00528 2.56602 D21 -1.74452 0.00994 0.00000 0.02526 0.02464 -1.71987 D22 0.35755 -0.00053 0.00000 -0.00601 -0.00564 0.35191 D23 -1.69296 -0.00108 0.00000 -0.00733 -0.00748 -1.70044 D24 0.28497 0.00902 0.00000 0.01242 0.01188 0.29685 D25 2.38704 -0.00146 0.00000 -0.01885 -0.01840 2.36864 D26 1.82814 -0.00124 0.00000 0.01306 0.01228 1.84042 D27 -2.90447 -0.00954 0.00000 -0.00654 -0.00738 -2.91185 D28 -1.40820 0.02361 0.00000 0.03986 0.03940 -1.36879 D29 -0.26544 -0.00659 0.00000 0.00834 0.00817 -0.25727 D30 1.28514 -0.01489 0.00000 -0.01126 -0.01149 1.27365 D31 2.78141 0.01826 0.00000 0.03514 0.03529 2.81670 D32 -2.37315 -0.00260 0.00000 0.00820 0.00881 -2.36433 D33 -0.82257 -0.01090 0.00000 -0.01140 -0.01085 -0.83342 D34 0.67371 0.02225 0.00000 0.03501 0.03593 0.70964 D35 0.49314 0.00244 0.00000 -0.00736 -0.00814 0.48500 D36 -1.50463 0.00602 0.00000 0.01479 0.01444 -1.49019 D37 2.61548 -0.01072 0.00000 -0.02572 -0.02627 2.58920 D38 -2.74363 0.02555 0.00000 0.01841 0.01827 -2.72536 D39 1.54179 0.02913 0.00000 0.04056 0.04084 1.58263 D40 -0.62129 0.01239 0.00000 0.00004 0.00013 -0.62116 D41 1.94543 -0.00629 0.00000 -0.07241 -0.07308 1.87235 D42 -0.05234 -0.00271 0.00000 -0.05026 -0.05051 -0.10285 D43 -2.21542 -0.01945 0.00000 -0.09077 -0.09122 -2.30664 Item Value Threshold Converged? Maximum Force 0.072520 0.000450 NO RMS Force 0.019116 0.000300 NO Maximum Displacement 0.141838 0.001800 NO RMS Displacement 0.042629 0.001200 NO Predicted change in Energy=-2.162166D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477140 1.345742 1.389398 2 1 0 -3.508815 1.335378 1.064849 3 6 0 -1.916305 2.516938 1.809139 4 1 0 -2.498176 3.420907 1.923051 5 6 0 -1.660869 0.091142 1.352155 6 1 0 -2.279306 -0.747134 1.054846 7 6 0 -0.476697 2.466077 1.995053 8 1 0 -0.025328 3.436196 2.139336 9 6 0 0.245831 1.555997 -0.123473 10 1 0 0.724605 2.090033 -0.928212 11 1 0 1.161058 1.446232 0.461761 12 6 0 -0.022575 0.129564 -0.025199 13 1 0 0.816753 -0.355619 0.457619 14 1 0 -0.285271 -0.416895 -0.919815 15 1 0 -0.150645 1.747091 2.729855 16 1 0 -1.210848 -0.119608 2.313025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081570 0.000000 3 C 1.364704 2.118050 0.000000 4 H 2.142787 2.471302 1.081069 0.000000 5 C 1.497233 2.246235 2.481646 3.480566 0.000000 6 H 2.128660 2.418397 3.369702 4.263126 1.083312 7 C 2.371442 3.367120 1.452454 2.236797 2.730548 8 H 3.308139 4.207451 2.128347 2.482336 3.805789 9 C 3.122108 3.944382 3.055034 3.898170 2.821132 10 H 4.021996 4.739582 3.827498 4.504136 3.858254 11 H 3.755940 4.709959 3.525904 4.407346 3.254587 12 C 3.083028 3.846564 3.556763 4.556009 2.140698 13 H 3.822639 4.683880 4.189008 5.234347 2.671778 14 H 3.639182 4.171401 4.326065 5.263797 2.704111 15 H 2.714863 3.770816 2.134933 2.993909 2.630779 16 H 2.145654 2.992587 2.775418 3.787418 1.081760 6 7 8 9 10 6 H 0.000000 7 C 3.802382 0.000000 8 H 4.874093 1.079668 0.000000 9 C 3.615131 2.416288 2.954485 0.000000 10 H 4.583178 3.182768 3.432842 1.077972 0.000000 11 H 4.122948 2.464409 2.860372 1.091873 1.592795 12 C 2.651025 3.122008 3.952092 1.454789 2.284108 13 H 3.177349 3.463911 4.232627 2.077955 2.812514 14 H 2.825689 4.104221 4.926692 2.192837 2.702704 15 H 3.682120 1.078510 1.793737 2.887073 3.776920 16 H 1.765900 2.706631 3.752249 3.296376 4.374255 11 12 13 14 15 11 H 0.000000 12 C 1.836226 0.000000 13 H 1.834455 1.083045 0.000000 14 H 2.733470 1.080725 1.765089 0.000000 15 H 2.637296 3.197361 3.243501 4.245121 0.000000 16 H 3.391898 2.634648 2.758513 3.375845 2.186857 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 1.183259 0.886371 -0.406019 2 1 0 1.660186 1.542264 -1.121657 3 6 0 1.630145 -0.395610 -0.267325 4 1 0 2.512940 -0.751893 -0.779620 5 6 0 0.023057 1.371145 0.406773 6 1 0 -0.153668 2.422412 0.213978 7 6 0 0.776910 -1.249893 0.540024 8 1 0 1.036705 -2.296354 0.484248 9 6 0 -1.372764 -0.903600 -0.507559 10 1 0 -1.896782 -1.589932 -1.152832 11 1 0 -1.679529 -1.402568 0.413914 12 6 0 -1.830585 0.380231 0.000955 13 1 0 -2.329441 0.226995 0.949980 14 1 0 -2.447086 1.004084 -0.630473 15 1 0 0.646518 -0.911820 1.555843 16 1 0 0.190022 1.224952 1.465525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120834 3.0020242 2.1627345 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 138.6596541073 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.008880 -0.007534 -0.026707 Ang= -3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.256226642484 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0121 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 0.038774683 -0.039334682 0.001192783 2 1 -0.009576853 -0.005949025 -0.005829946 3 6 0.043711575 -0.028944192 -0.009049497 4 1 -0.000918638 0.011795307 -0.003919140 5 6 -0.021580654 0.044550427 -0.026847289 6 1 -0.000188630 -0.013739280 -0.015567353 7 6 -0.046349219 0.016672940 -0.027057196 8 1 0.014858372 0.011846099 -0.009231661 9 6 0.033960805 -0.052018120 0.065972081 10 1 -0.037595432 0.021794693 -0.024050290 11 1 0.025334583 0.030090260 0.032251656 12 6 -0.054437905 0.050197997 0.006400827 13 1 -0.001808035 -0.019704412 0.022774314 14 1 -0.022254043 -0.005975692 -0.005978731 15 1 0.015143394 -0.021588227 -0.006423613 16 1 0.022925998 0.000305908 0.005363055 ------------------------------------------------------------------- Cartesian Forces: Max 0.065972081 RMS 0.026989214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059646670 RMS 0.016021805 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06542 0.00015 0.00143 0.00564 0.00831 Eigenvalues --- 0.01179 0.01319 0.01868 0.02313 0.02821 Eigenvalues --- 0.03158 0.03313 0.03817 0.04001 0.04197 Eigenvalues --- 0.04606 0.04877 0.05667 0.05936 0.06220 Eigenvalues --- 0.07022 0.07311 0.09335 0.09785 0.10121 Eigenvalues --- 0.10259 0.14037 0.15501 0.23729 0.33390 Eigenvalues --- 0.37022 0.37901 0.38619 0.38808 0.38979 Eigenvalues --- 0.40454 0.41088 0.41960 0.42580 0.43347 Eigenvalues --- 0.46842 0.74432 Eigenvectors required to have negative eigenvalues: R10 R7 D43 A20 D41 1 -0.72053 -0.49275 0.16497 0.14355 0.13526 D7 R14 D16 D10 D13 1 0.12665 0.11658 -0.11089 0.10850 -0.09616 RFO step: Lambda0=1.826138358D-02 Lambda=-9.92685817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04500084 RMS(Int)= 0.00198723 Iteration 2 RMS(Cart)= 0.00167484 RMS(Int)= 0.00111668 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00111667 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04387 0.01094 0.00000 0.01491 0.01491 2.05878 R2 2.57892 0.00702 0.00000 0.02431 0.02506 2.60398 R3 2.82936 -0.05477 0.00000 -0.11916 -0.11886 2.71050 R4 2.04292 0.00994 0.00000 0.01424 0.01424 2.05716 R5 2.74474 -0.03287 0.00000 -0.07257 -0.07213 2.67261 R6 2.04716 0.01501 0.00000 0.01473 0.01473 2.06190 R7 4.04533 -0.05965 0.00000 0.00066 0.00042 4.04576 R8 2.04423 0.01424 0.00000 0.01324 0.01324 2.05747 R9 2.04028 0.01562 0.00000 0.01410 0.01410 2.05438 R10 4.56612 -0.05615 0.00000 0.09172 0.09147 4.65759 R11 2.03809 0.01459 0.00000 0.01165 0.01165 2.04974 R12 2.03707 0.01205 0.00000 0.00964 0.00964 2.04672 R13 2.06334 0.03550 0.00000 0.02686 0.02686 2.09020 R14 2.74915 -0.00962 0.00000 -0.07133 -0.07201 2.67714 R15 2.04666 0.01758 0.00000 0.01470 0.01470 2.06136 R16 2.04227 0.01338 0.00000 0.01211 0.01211 2.05439 A1 2.08577 0.00224 0.00000 -0.01632 -0.01630 2.06947 A2 2.09965 -0.01050 0.00000 -0.00715 -0.00715 2.09250 A3 2.09755 0.00818 0.00000 0.02300 0.02275 2.12030 A4 2.12802 -0.00334 0.00000 -0.02333 -0.02346 2.10456 A5 2.00054 0.01514 0.00000 0.04329 0.04360 2.04415 A6 2.15229 -0.01198 0.00000 -0.02081 -0.02102 2.13126 A7 1.92197 0.00730 0.00000 0.03746 0.03639 1.95836 A8 2.00226 -0.01315 0.00000 -0.03084 -0.02989 1.97237 A9 1.94761 0.01494 0.00000 0.05567 0.05294 2.00054 A10 1.84856 -0.00266 0.00000 -0.02659 -0.02673 1.82183 A11 1.90764 0.00437 0.00000 0.02227 0.01919 1.92683 A12 1.83033 -0.01180 0.00000 -0.06371 -0.06297 1.76736 A13 1.98232 0.01239 0.00000 0.03267 0.03112 2.01344 A14 1.76944 -0.01675 0.00000 -0.05122 -0.05040 1.71904 A15 1.99346 0.00974 0.00000 0.04981 0.04579 2.03926 A16 1.90772 -0.00291 0.00000 -0.00926 -0.00933 1.89839 A17 1.96229 0.00262 0.00000 0.02206 0.01919 1.98148 A18 1.82954 -0.01013 0.00000 -0.06522 -0.06368 1.76586 A19 2.21524 -0.01326 0.00000 -0.01840 -0.01906 2.19618 A20 1.38836 -0.01612 0.00000 -0.07865 -0.07814 1.31022 A21 1.82855 0.00667 0.00000 0.00853 0.00770 1.83625 A22 1.64852 0.00269 0.00000 0.04294 0.04087 1.68940 A23 2.23715 0.00807 0.00000 0.01475 0.01359 2.25074 A24 1.59067 0.03263 0.00000 0.09333 0.09243 1.68310 A25 1.77446 0.01070 0.00000 0.02797 0.02768 1.80214 A26 1.87362 -0.01084 0.00000 -0.06263 -0.06329 1.81033 A27 1.91507 -0.01662 0.00000 -0.05948 -0.05941 1.85566 A28 1.90327 0.00721 0.00000 0.03315 0.03397 1.93724 A29 2.07683 0.00227 0.00000 0.02199 0.02162 2.09845 A30 1.90804 0.00534 0.00000 0.02642 0.02237 1.93041 D1 0.10942 0.00069 0.00000 -0.00390 -0.00384 0.10558 D2 -2.96102 0.00380 0.00000 0.00982 0.00935 -2.95167 D3 -3.05418 -0.00335 0.00000 -0.02848 -0.02778 -3.08195 D4 0.15857 -0.00024 0.00000 -0.01475 -0.01460 0.14398 D5 -0.08344 0.00989 0.00000 0.01021 0.01123 -0.07221 D6 1.99963 0.00287 0.00000 -0.01763 -0.01759 1.98204 D7 -2.20522 -0.01074 0.00000 -0.08134 -0.08282 -2.28804 D8 3.08033 0.01380 0.00000 0.03509 0.03560 3.11593 D9 -1.11978 0.00678 0.00000 0.00726 0.00677 -1.11301 D10 0.95855 -0.00683 0.00000 -0.05645 -0.05846 0.90010 D11 2.94654 -0.01120 0.00000 -0.03202 -0.03247 2.91407 D12 0.90249 -0.00340 0.00000 -0.00538 -0.00462 0.89787 D13 -1.05457 0.01403 0.00000 0.07988 0.08196 -0.97261 D14 -0.12278 -0.00847 0.00000 -0.01801 -0.01902 -0.14180 D15 -2.16683 -0.00066 0.00000 0.00863 0.00884 -2.15800 D16 2.15930 0.01676 0.00000 0.09388 0.09541 2.25471 D17 0.44241 0.00119 0.00000 -0.00094 -0.00143 0.44098 D18 2.43971 0.00988 0.00000 0.02500 0.02372 2.46343 D19 -1.77169 0.00081 0.00000 -0.01255 -0.01165 -1.78334 D20 2.56602 0.00036 0.00000 0.00821 0.00765 2.57366 D21 -1.71987 0.00905 0.00000 0.03415 0.03280 -1.68708 D22 0.35191 -0.00003 0.00000 -0.00339 -0.00257 0.34934 D23 -1.70044 -0.00110 0.00000 -0.00640 -0.00708 -1.70752 D24 0.29685 0.00759 0.00000 0.01954 0.01807 0.31493 D25 2.36864 -0.00149 0.00000 -0.01800 -0.01729 2.35135 D26 1.84042 -0.00261 0.00000 -0.02835 -0.02843 1.81199 D27 -2.91185 -0.00859 0.00000 -0.02964 -0.03005 -2.94190 D28 -1.36879 0.02011 0.00000 0.04575 0.04542 -1.32338 D29 -0.25727 -0.00679 0.00000 -0.03498 -0.03458 -0.29185 D30 1.27365 -0.01278 0.00000 -0.03627 -0.03620 1.23745 D31 2.81670 0.01593 0.00000 0.03911 0.03927 2.85597 D32 -2.36433 -0.00265 0.00000 -0.01937 -0.01840 -2.38274 D33 -0.83342 -0.00864 0.00000 -0.02066 -0.02002 -0.85344 D34 0.70964 0.02007 0.00000 0.05472 0.05545 0.76508 D35 0.48500 0.00112 0.00000 -0.00752 -0.00820 0.47680 D36 -1.49019 0.00563 0.00000 0.03740 0.03705 -1.45314 D37 2.58920 -0.01061 0.00000 -0.04954 -0.05068 2.53853 D38 -2.72536 0.02311 0.00000 0.06609 0.06706 -2.65830 D39 1.58263 0.02761 0.00000 0.11101 0.11231 1.69494 D40 -0.62116 0.01137 0.00000 0.02407 0.02459 -0.59658 D41 1.87235 -0.00712 0.00000 -0.06446 -0.06507 1.80727 D42 -0.10285 -0.00261 0.00000 -0.01954 -0.01982 -0.12267 D43 -2.30664 -0.01885 0.00000 -0.10648 -0.10755 -2.41419 Item Value Threshold Converged? Maximum Force 0.059647 0.000450 NO RMS Force 0.016022 0.000300 NO Maximum Displacement 0.144390 0.001800 NO RMS Displacement 0.044864 0.001200 NO Predicted change in Energy=-3.488783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.437908 1.308846 1.382045 2 1 0 -3.467483 1.319733 1.025979 3 6 0 -1.873693 2.493342 1.803258 4 1 0 -2.473905 3.398870 1.872691 5 6 0 -1.684082 0.088941 1.352151 6 1 0 -2.284625 -0.758840 1.018786 7 6 0 -0.478307 2.496774 2.033673 8 1 0 -0.027559 3.479487 2.147465 9 6 0 0.248043 1.535246 -0.116346 10 1 0 0.687871 2.084028 -0.940022 11 1 0 1.149762 1.515229 0.523913 12 6 0 -0.044022 0.152173 -0.022532 13 1 0 0.751841 -0.380822 0.499404 14 1 0 -0.361679 -0.401135 -0.902762 15 1 0 -0.095589 1.761203 2.732944 16 1 0 -1.172392 -0.151032 2.282743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089461 0.000000 3 C 1.377966 2.126426 0.000000 4 H 2.147144 2.454980 1.088603 0.000000 5 C 1.434335 2.191291 2.453690 3.442443 0.000000 6 H 2.104941 2.391583 3.370601 4.248709 1.091108 7 C 2.382399 3.366904 1.414286 2.195929 2.777773 8 H 3.332767 4.213709 2.121126 2.463050 3.856475 9 C 3.083953 3.893133 3.017382 3.852060 2.825135 10 H 3.970314 4.660072 3.775545 4.431365 3.854943 11 H 3.694640 4.648574 3.425597 4.300962 3.278864 12 C 3.006895 3.765986 3.487446 4.476297 2.140922 13 H 3.715984 4.579505 4.105398 5.155330 2.623276 14 H 3.529179 4.040723 4.241077 5.157972 2.659615 15 H 2.741535 3.805035 2.135884 3.013035 2.688189 16 H 2.131674 3.001674 2.777488 3.803141 1.088768 6 7 8 9 10 6 H 0.000000 7 C 3.858989 0.000000 8 H 4.932715 1.087129 0.000000 9 C 3.600800 2.464691 2.996810 0.000000 10 H 4.555717 3.220744 3.462907 1.083075 0.000000 11 H 4.148651 2.427635 2.807190 1.106088 1.637065 12 C 2.633361 3.148608 3.972427 1.416684 2.260424 13 H 3.103673 3.485370 4.269140 2.074676 2.855087 14 H 2.741900 4.127242 4.947196 2.177104 2.697959 15 H 3.752444 1.084674 1.816566 2.878818 3.769443 16 H 1.789995 2.748575 3.809148 3.258343 4.340770 11 12 13 14 15 11 H 0.000000 12 C 1.892523 0.000000 13 H 1.937512 1.090826 0.000000 14 H 2.827067 1.087134 1.790645 0.000000 15 H 2.547787 3.191283 3.208600 4.238498 0.000000 16 H 3.355936 2.584462 2.633586 3.296551 2.240274 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 1.102690 0.932853 -0.390277 2 1 0 1.539106 1.595559 -1.136794 3 6 0 1.598453 -0.347704 -0.275461 4 1 0 2.471322 -0.657066 -0.847694 5 6 0 -0.001053 1.383154 0.407405 6 1 0 -0.252000 2.426957 0.212424 7 6 0 0.865785 -1.253204 0.526705 8 1 0 1.147410 -2.298301 0.425182 9 6 0 -1.354736 -0.927645 -0.492118 10 1 0 -1.844027 -1.608976 -1.177271 11 1 0 -1.546415 -1.508614 0.429383 12 6 0 -1.813529 0.316571 0.006307 13 1 0 -2.268220 0.199493 0.990914 14 1 0 -2.418855 0.967390 -0.619693 15 1 0 0.672837 -0.954277 1.551367 16 1 0 0.113185 1.213685 1.476819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6564900 3.0858876 2.1898464 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 139.0794854609 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.004960 -0.005712 -0.016385 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.220536763936 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0104 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 0.017506026 -0.031613660 0.001182367 2 1 -0.005828909 -0.002305430 -0.006640837 3 6 0.036991987 -0.011264280 -0.002571121 4 1 -0.000335954 0.008424949 -0.006812828 5 6 -0.026943308 0.022865593 -0.006733443 6 1 0.003105162 -0.009935236 -0.012554012 7 6 -0.040699947 0.017874038 -0.005987893 8 1 0.011026856 0.006712797 -0.006721952 9 6 0.051403912 -0.050561639 0.046249824 10 1 -0.038557782 0.018274544 -0.018314042 11 1 0.009992238 0.026484568 0.023607910 12 6 -0.025542485 0.039173404 -0.011130198 13 1 -0.007589958 -0.014540340 0.020081462 14 1 -0.019834831 -0.003312556 -0.001369829 15 1 0.013886460 -0.017362947 -0.011533659 16 1 0.021420532 0.001086193 -0.000751747 ------------------------------------------------------------------- Cartesian Forces: Max 0.051403912 RMS 0.021468830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033805874 RMS 0.011558317 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09754 -0.00119 0.00017 0.00649 0.01042 Eigenvalues --- 0.01202 0.01308 0.01917 0.02308 0.02812 Eigenvalues --- 0.03138 0.03358 0.03800 0.04037 0.04187 Eigenvalues --- 0.04564 0.04855 0.05598 0.05853 0.06304 Eigenvalues --- 0.07060 0.07399 0.09211 0.09642 0.10038 Eigenvalues --- 0.10286 0.14365 0.15477 0.24171 0.33289 Eigenvalues --- 0.37031 0.37895 0.38619 0.38807 0.38975 Eigenvalues --- 0.40459 0.41085 0.41964 0.42547 0.43338 Eigenvalues --- 0.46768 0.74150 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 A20 1 -0.64610 -0.52624 0.18454 0.15071 0.14450 D41 D16 R14 D13 D10 1 0.14058 -0.14025 0.13006 -0.12377 0.12376 RFO step: Lambda0=7.244103301D-05 Lambda=-7.00112932D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.04807676 RMS(Int)= 0.00262175 Iteration 2 RMS(Cart)= 0.00369677 RMS(Int)= 0.00085157 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00085157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05878 0.00766 0.00000 0.00810 0.00810 2.06688 R2 2.60398 0.01517 0.00000 0.01591 0.01625 2.62023 R3 2.71050 -0.03087 0.00000 -0.05733 -0.05751 2.65299 R4 2.05716 0.00676 0.00000 0.00707 0.00707 2.06423 R5 2.67261 -0.02291 0.00000 -0.02819 -0.02771 2.64490 R6 2.06190 0.00985 0.00000 0.00508 0.00508 2.06698 R7 4.04576 -0.03381 0.00000 0.08252 0.08261 4.12837 R8 2.05747 0.00919 0.00000 0.00463 0.00463 2.06210 R9 2.05438 0.00994 0.00000 0.00850 0.00850 2.06287 R10 4.65759 -0.03340 0.00000 -0.22025 -0.22067 4.43692 R11 2.04974 0.00924 0.00000 0.00781 0.00781 2.05755 R12 2.04672 0.00753 0.00000 0.00576 0.00576 2.05248 R13 2.09020 0.02133 0.00000 0.01292 0.01292 2.10312 R14 2.67714 -0.00843 0.00000 -0.03268 -0.03275 2.64439 R15 2.06136 0.01118 0.00000 0.00550 0.00550 2.06687 R16 2.05439 0.00859 0.00000 0.00420 0.00420 2.05858 A1 2.06947 0.00067 0.00000 -0.00912 -0.00901 2.06046 A2 2.09250 -0.00586 0.00000 0.00169 0.00170 2.09419 A3 2.12030 0.00502 0.00000 0.00620 0.00567 2.12598 A4 2.10456 -0.00369 0.00000 -0.01082 -0.01107 2.09348 A5 2.04415 0.01218 0.00000 0.02239 0.02283 2.06697 A6 2.13126 -0.00868 0.00000 -0.01234 -0.01253 2.11874 A7 1.95836 0.00700 0.00000 0.03267 0.03175 1.99011 A8 1.97237 -0.01176 0.00000 -0.04823 -0.04792 1.92445 A9 2.00054 0.01292 0.00000 0.04678 0.04303 2.04358 A10 1.82183 -0.00265 0.00000 -0.00428 -0.00402 1.81781 A11 1.92683 0.00290 0.00000 0.02188 0.01971 1.94654 A12 1.76736 -0.01174 0.00000 -0.06281 -0.06170 1.70566 A13 2.01344 0.00807 0.00000 0.00934 0.00916 2.02260 A14 1.71904 -0.01169 0.00000 0.01442 0.01506 1.73410 A15 2.03926 0.00804 0.00000 0.01992 0.01981 2.05906 A16 1.89839 -0.00226 0.00000 -0.01715 -0.01747 1.88093 A17 1.98148 0.00173 0.00000 0.00494 0.00393 1.98542 A18 1.76586 -0.01066 0.00000 -0.04431 -0.04462 1.72124 A19 2.19618 -0.01201 0.00000 -0.01940 -0.02186 2.17432 A20 1.31022 -0.01384 0.00000 0.00307 0.00235 1.31257 A21 1.83625 0.00630 0.00000 0.03685 0.03480 1.87104 A22 1.68940 0.00290 0.00000 0.03834 0.03894 1.72834 A23 2.25074 0.00560 0.00000 -0.01818 -0.02037 2.23037 A24 1.68310 0.02561 0.00000 0.06336 0.06298 1.74608 A25 1.80214 0.00919 0.00000 0.00951 0.01017 1.81231 A26 1.81033 -0.01193 0.00000 -0.04808 -0.04857 1.76176 A27 1.85566 -0.01441 0.00000 -0.04832 -0.04816 1.80749 A28 1.93724 0.00708 0.00000 0.02355 0.02349 1.96073 A29 2.09845 0.00248 0.00000 0.02112 0.02004 2.11849 A30 1.93041 0.00376 0.00000 0.02322 0.02072 1.95113 D1 0.10558 0.00091 0.00000 0.01374 0.01329 0.11888 D2 -2.95167 0.00376 0.00000 0.02429 0.02351 -2.92816 D3 -3.08195 -0.00346 0.00000 -0.01743 -0.01757 -3.09952 D4 0.14398 -0.00060 0.00000 -0.00688 -0.00735 0.13663 D5 -0.07221 0.00859 0.00000 0.03707 0.03780 -0.03440 D6 1.98204 0.00200 0.00000 0.02127 0.02103 2.00307 D7 -2.28804 -0.01268 0.00000 -0.06222 -0.06392 -2.35196 D8 3.11593 0.01284 0.00000 0.06892 0.06952 -3.09774 D9 -1.11301 0.00625 0.00000 0.05312 0.05274 -1.06027 D10 0.90010 -0.00843 0.00000 -0.03036 -0.03220 0.86789 D11 2.91407 -0.00871 0.00000 0.01770 0.01785 2.93192 D12 0.89787 -0.00224 0.00000 0.02558 0.02567 0.92354 D13 -0.97261 0.01438 0.00000 0.06260 0.06283 -0.90978 D14 -0.14180 -0.00609 0.00000 0.02832 0.02811 -0.11369 D15 -2.15800 0.00038 0.00000 0.03619 0.03593 -2.12207 D16 2.25471 0.01700 0.00000 0.07322 0.07309 2.32780 D17 0.44098 0.00089 0.00000 0.01943 0.01946 0.46044 D18 2.46343 0.00767 0.00000 0.03065 0.03049 2.49392 D19 -1.78334 0.00046 0.00000 0.01477 0.01555 -1.76778 D20 2.57366 0.00102 0.00000 0.02918 0.02880 2.60247 D21 -1.68708 0.00779 0.00000 0.04040 0.03984 -1.64724 D22 0.34934 0.00058 0.00000 0.02452 0.02490 0.37425 D23 -1.70752 -0.00111 0.00000 0.02801 0.02679 -1.68073 D24 0.31493 0.00566 0.00000 0.03923 0.03783 0.35275 D25 2.35135 -0.00155 0.00000 0.02335 0.02289 2.37424 D26 1.81199 -0.00459 0.00000 -0.07742 -0.07745 1.73454 D27 -2.94190 -0.00750 0.00000 -0.02078 -0.02093 -2.96283 D28 -1.32338 0.01463 0.00000 0.03826 0.03859 -1.28478 D29 -0.29185 -0.00714 0.00000 -0.08843 -0.08827 -0.38012 D30 1.23745 -0.01005 0.00000 -0.03179 -0.03175 1.20570 D31 2.85597 0.01208 0.00000 0.02725 0.02777 2.88375 D32 -2.38274 -0.00277 0.00000 -0.06444 -0.06477 -2.44751 D33 -0.85344 -0.00568 0.00000 -0.00779 -0.00825 -0.86169 D34 0.76508 0.01645 0.00000 0.05125 0.05127 0.81636 D35 0.47680 -0.00035 0.00000 -0.02081 -0.02152 0.45528 D36 -1.45314 0.00589 0.00000 0.02003 0.01972 -1.43342 D37 2.53853 -0.01033 0.00000 -0.06364 -0.06450 2.47403 D38 -2.65830 0.01978 0.00000 0.09980 0.09940 -2.55890 D39 1.69494 0.02601 0.00000 0.14064 0.14065 1.83559 D40 -0.59658 0.00980 0.00000 0.05697 0.05643 -0.54015 D41 1.80727 -0.00794 0.00000 0.00017 0.00041 1.80769 D42 -0.12267 -0.00170 0.00000 0.04102 0.04166 -0.08101 D43 -2.41419 -0.01792 0.00000 -0.04265 -0.04256 -2.45675 Item Value Threshold Converged? Maximum Force 0.033806 0.000450 NO RMS Force 0.011558 0.000300 NO Maximum Displacement 0.135464 0.001800 NO RMS Displacement 0.050685 0.001200 NO Predicted change in Energy=-2.938755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438613 1.276671 1.389503 2 1 0 -3.469023 1.310193 1.024252 3 6 0 -1.842165 2.469426 1.769171 4 1 0 -2.433030 3.387482 1.804759 5 6 0 -1.729103 0.065307 1.377988 6 1 0 -2.310313 -0.787780 1.016279 7 6 0 -0.459818 2.483106 1.987961 8 1 0 -0.002200 3.469540 2.083759 9 6 0 0.257750 1.554773 -0.045760 10 1 0 0.632412 2.129674 -0.887654 11 1 0 1.167134 1.571464 0.595598 12 6 0 -0.043605 0.188823 -0.006382 13 1 0 0.711937 -0.388195 0.534422 14 1 0 -0.399702 -0.339210 -0.890164 15 1 0 -0.042251 1.738385 2.663632 16 1 0 -1.163140 -0.187619 2.276026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093745 0.000000 3 C 1.386564 2.131992 0.000000 4 H 2.151277 2.449000 1.092344 0.000000 5 C 1.403902 2.168454 2.438359 3.422644 0.000000 6 H 2.101837 2.396699 3.375707 4.250832 1.093799 7 C 2.393588 3.370426 1.399621 2.178308 2.798018 8 H 3.350638 4.219502 2.117703 2.448164 3.881895 9 C 3.067196 3.885046 2.922363 3.744802 2.862368 10 H 3.917173 4.598771 3.646598 4.269437 3.869301 11 H 3.703862 4.663256 3.352535 4.209652 3.356908 12 C 2.977914 3.748755 3.404196 4.384176 2.184637 13 H 3.664547 4.539260 4.026666 5.075461 2.622202 14 H 3.459062 3.975707 4.128098 5.028445 2.659972 15 H 2.753022 3.822784 2.138731 3.028697 2.701396 16 H 2.134689 3.021171 2.788882 3.823096 1.091219 6 7 8 9 10 6 H 0.000000 7 C 3.881648 0.000000 8 H 4.959000 1.091625 0.000000 9 C 3.634615 2.347919 2.875545 0.000000 10 H 4.560277 3.096294 3.320733 1.086125 0.000000 11 H 4.223226 2.327388 2.680421 1.112923 1.672591 12 C 2.671620 3.068284 3.890181 1.399351 2.236189 13 H 3.086398 3.424931 4.218122 2.077985 2.892799 14 H 2.736087 4.031461 4.848588 2.175415 2.675940 15 H 3.773511 1.088808 1.826132 2.732128 3.635919 16 H 1.806422 2.776763 3.841818 3.231957 4.313087 11 12 13 14 15 11 H 0.000000 12 C 1.933899 0.000000 13 H 2.012762 1.093738 0.000000 14 H 2.883251 1.089355 1.807647 0.000000 15 H 2.401508 3.087089 3.102366 4.132026 0.000000 16 H 3.368737 2.569913 2.566969 3.260456 2.261884 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 1.142338 0.897989 -0.369720 2 1 0 1.626377 1.515665 -1.131599 3 6 0 1.531199 -0.428558 -0.261928 4 1 0 2.375085 -0.798822 -0.848424 5 6 0 0.095913 1.427426 0.402052 6 1 0 -0.132587 2.474616 0.183932 7 6 0 0.751122 -1.290338 0.517658 8 1 0 0.968919 -2.355010 0.414305 9 6 0 -1.347912 -0.890585 -0.455472 10 1 0 -1.816471 -1.532511 -1.195776 11 1 0 -1.567070 -1.488091 0.457519 12 6 0 -1.768861 0.373254 -0.026874 13 1 0 -2.224563 0.344759 0.967001 14 1 0 -2.297958 1.051693 -0.695059 15 1 0 0.518710 -0.987138 1.537245 16 1 0 0.126768 1.239703 1.476560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720138 3.2468886 2.2335090 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 139.6629223385 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.003968 0.005044 0.024004 Ang= 2.85 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(RAM1) = 0.191470923280 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0090 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 0.007969886 -0.015641172 0.001525794 2 1 -0.004027930 -0.001201106 -0.005751030 3 6 0.024650875 -0.007900487 -0.002162663 4 1 -0.000171860 0.006037660 -0.007033934 5 6 -0.020128819 0.007642166 -0.001500186 6 1 0.003910909 -0.007748833 -0.010044937 7 6 -0.030860353 0.016551944 -0.000733528 8 1 0.009085600 0.003987159 -0.005925201 9 6 0.055428577 -0.040439352 0.036539835 10 1 -0.037287900 0.016680083 -0.012381790 11 1 0.005401404 0.020854628 0.016316657 12 6 -0.017356056 0.027296354 -0.010957984 13 1 -0.009422742 -0.012177894 0.016717167 14 1 -0.017077234 -0.001556409 0.000189975 15 1 0.011270651 -0.013969816 -0.011696556 16 1 0.018614991 0.001585075 -0.003101620 ------------------------------------------------------------------- Cartesian Forces: Max 0.055428577 RMS 0.017389052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025365458 RMS 0.009033003 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09780 -0.00015 0.00149 0.00745 0.01038 Eigenvalues --- 0.01189 0.01312 0.01949 0.02300 0.02833 Eigenvalues --- 0.03112 0.03332 0.03786 0.03977 0.04166 Eigenvalues --- 0.04514 0.04638 0.05506 0.05805 0.06243 Eigenvalues --- 0.06969 0.07266 0.09109 0.09543 0.10041 Eigenvalues --- 0.10287 0.14311 0.15489 0.24721 0.33406 Eigenvalues --- 0.37074 0.37905 0.38619 0.38808 0.38992 Eigenvalues --- 0.40458 0.41085 0.41963 0.42547 0.43331 Eigenvalues --- 0.46745 0.74176 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.63353 0.53158 -0.18903 -0.15817 0.14510 A20 D41 R14 D10 D13 1 -0.14297 -0.13918 -0.13231 -0.13048 0.12984 RFO step: Lambda0=5.457212973D-06 Lambda=-5.62914913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.06661665 RMS(Int)= 0.00801994 Iteration 2 RMS(Cart)= 0.00622101 RMS(Int)= 0.00182824 Iteration 3 RMS(Cart)= 0.00006818 RMS(Int)= 0.00182684 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00182684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 0.00568 0.00000 0.00707 0.00707 2.07395 R2 2.62023 0.01194 0.00000 0.01421 0.01375 2.63398 R3 2.65299 -0.01292 0.00000 0.01706 0.01699 2.66998 R4 2.06423 0.00494 0.00000 0.00829 0.00829 2.07252 R5 2.64490 -0.01357 0.00000 -0.02020 -0.02058 2.62432 R6 2.06698 0.00729 0.00000 0.00525 0.00525 2.07223 R7 4.12837 -0.02525 0.00000 -0.05789 -0.05775 4.07061 R8 2.06210 0.00673 0.00000 0.00434 0.00434 2.06644 R9 2.06287 0.00689 0.00000 0.00671 0.00671 2.06958 R10 4.43692 -0.02537 0.00000 -0.18209 -0.18186 4.25506 R11 2.05755 0.00662 0.00000 0.00705 0.00705 2.06459 R12 2.05248 0.00556 0.00000 0.00555 0.00555 2.05803 R13 2.10312 0.01413 0.00000 0.00660 0.00660 2.10972 R14 2.64439 -0.00221 0.00000 -0.02168 -0.02135 2.62304 R15 2.06687 0.00818 0.00000 0.00629 0.00629 2.07316 R16 2.05858 0.00618 0.00000 0.00475 0.00475 2.06333 A1 2.06046 -0.00007 0.00000 0.00235 0.00292 2.06338 A2 2.09419 -0.00427 0.00000 -0.00714 -0.00667 2.08753 A3 2.12598 0.00409 0.00000 0.00291 0.00155 2.12752 A4 2.09348 -0.00326 0.00000 -0.01327 -0.01265 2.08084 A5 2.06697 0.00929 0.00000 0.02550 0.02415 2.09113 A6 2.11874 -0.00621 0.00000 -0.01408 -0.01349 2.10525 A7 1.99011 0.00559 0.00000 0.02296 0.02181 2.01193 A8 1.92445 -0.01031 0.00000 -0.04531 -0.04480 1.87965 A9 2.04358 0.01014 0.00000 0.04113 0.03688 2.08046 A10 1.81781 -0.00188 0.00000 0.00354 0.00356 1.82136 A11 1.94654 0.00169 0.00000 0.02829 0.02633 1.97288 A12 1.70566 -0.01010 0.00000 -0.07518 -0.07409 1.63157 A13 2.02260 0.00637 0.00000 0.01921 0.01857 2.04116 A14 1.73410 -0.00821 0.00000 0.00054 0.00232 1.73642 A15 2.05906 0.00634 0.00000 0.02817 0.02634 2.08540 A16 1.88093 -0.00267 0.00000 -0.03308 -0.03405 1.84687 A17 1.98542 0.00124 0.00000 0.01796 0.01519 2.00060 A18 1.72124 -0.00974 0.00000 -0.06482 -0.06476 1.65648 A19 2.17432 -0.01210 0.00000 -0.02777 -0.03438 2.13994 A20 1.31257 -0.01008 0.00000 0.03888 0.03967 1.35224 A21 1.87104 0.00487 0.00000 -0.00377 -0.00744 1.86360 A22 1.72834 0.00233 0.00000 0.05158 0.05136 1.77970 A23 2.23037 0.00507 0.00000 0.00750 -0.00169 2.22868 A24 1.74608 0.02045 0.00000 0.07991 0.07940 1.82548 A25 1.81231 0.00847 0.00000 0.04597 0.04831 1.86062 A26 1.76176 -0.01112 0.00000 -0.08865 -0.08925 1.67251 A27 1.80749 -0.01270 0.00000 -0.07543 -0.07704 1.73045 A28 1.96073 0.00631 0.00000 0.02999 0.03030 1.99103 A29 2.11849 0.00188 0.00000 0.01861 0.01796 2.13644 A30 1.95113 0.00244 0.00000 0.03277 0.02666 1.97779 D1 0.11888 0.00049 0.00000 0.00973 0.00966 0.12854 D2 -2.92816 0.00301 0.00000 0.03233 0.03159 -2.89657 D3 -3.09952 -0.00343 0.00000 -0.01891 -0.01869 -3.11821 D4 0.13663 -0.00090 0.00000 0.00369 0.00324 0.13986 D5 -0.03440 0.00748 0.00000 0.03707 0.03775 0.00334 D6 2.00307 0.00161 0.00000 0.02516 0.02497 2.02804 D7 -2.35196 -0.01230 0.00000 -0.07696 -0.07830 -2.43026 D8 -3.09774 0.01128 0.00000 0.06583 0.06606 -3.03167 D9 -1.06027 0.00541 0.00000 0.05392 0.05329 -1.00698 D10 0.86789 -0.00850 0.00000 -0.04820 -0.04998 0.81791 D11 2.93192 -0.00743 0.00000 -0.02414 -0.02373 2.90819 D12 0.92354 -0.00183 0.00000 0.00686 0.00776 0.93130 D13 -0.90978 0.01250 0.00000 0.07386 0.07486 -0.83492 D14 -0.11369 -0.00505 0.00000 -0.00129 -0.00158 -0.11526 D15 -2.12207 0.00055 0.00000 0.02971 0.02992 -2.09215 D16 2.32780 0.01488 0.00000 0.09671 0.09701 2.42481 D17 0.46044 0.00103 0.00000 -0.03247 -0.03187 0.42857 D18 2.49392 0.00661 0.00000 -0.01733 -0.01839 2.47553 D19 -1.76778 0.00101 0.00000 -0.03897 -0.03622 -1.80400 D20 2.60247 0.00104 0.00000 -0.02727 -0.02758 2.57489 D21 -1.64724 0.00662 0.00000 -0.01213 -0.01409 -1.66133 D22 0.37425 0.00102 0.00000 -0.03377 -0.03192 0.34233 D23 -1.68073 -0.00109 0.00000 -0.02172 -0.02303 -1.70375 D24 0.35275 0.00449 0.00000 -0.00658 -0.00954 0.34321 D25 2.37424 -0.00111 0.00000 -0.02822 -0.02737 2.34687 D26 1.73454 -0.00494 0.00000 -0.18367 -0.18130 1.55324 D27 -2.96283 -0.00589 0.00000 -0.08597 -0.08600 -3.04883 D28 -1.28478 0.01205 0.00000 0.01160 0.01076 -1.27403 D29 -0.38012 -0.00715 0.00000 -0.19264 -0.19009 -0.57020 D30 1.20570 -0.00810 0.00000 -0.09494 -0.09479 1.11091 D31 2.88375 0.00985 0.00000 0.00263 0.00197 2.88572 D32 -2.44751 -0.00325 0.00000 -0.17210 -0.17039 -2.61790 D33 -0.86169 -0.00420 0.00000 -0.07440 -0.07509 -0.93678 D34 0.81636 0.01375 0.00000 0.02317 0.02167 0.83803 D35 0.45528 -0.00166 0.00000 0.02075 0.02138 0.47665 D36 -1.43342 0.00430 0.00000 0.08733 0.08730 -1.34612 D37 2.47403 -0.01039 0.00000 -0.03030 -0.03047 2.44356 D38 -2.55890 0.01763 0.00000 0.22753 0.22934 -2.32955 D39 1.83559 0.02358 0.00000 0.29411 0.29527 2.13086 D40 -0.54015 0.00890 0.00000 0.17648 0.17750 -0.36265 D41 1.80769 -0.00604 0.00000 0.08347 0.08361 1.89130 D42 -0.08101 -0.00009 0.00000 0.15005 0.14953 0.06852 D43 -2.45675 -0.01477 0.00000 0.03242 0.03176 -2.42499 Item Value Threshold Converged? Maximum Force 0.025365 0.000450 NO RMS Force 0.009033 0.000300 NO Maximum Displacement 0.294575 0.001800 NO RMS Displacement 0.070657 0.001200 NO Predicted change in Energy=-3.303917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434572 1.264106 1.374405 2 1 0 -3.458576 1.320366 0.983605 3 6 0 -1.805556 2.450483 1.748097 4 1 0 -2.383320 3.382630 1.758424 5 6 0 -1.751937 0.027083 1.367895 6 1 0 -2.316448 -0.817017 0.954001 7 6 0 -0.434160 2.465811 1.966286 8 1 0 0.046588 3.447441 2.034800 9 6 0 0.261622 1.576247 0.018305 10 1 0 0.476529 2.182780 -0.860324 11 1 0 1.211891 1.663266 0.597783 12 6 0 -0.051287 0.224585 0.060674 13 1 0 0.632092 -0.373959 0.675732 14 1 0 -0.436051 -0.314507 -0.807375 15 1 0 0.019809 1.692047 2.589855 16 1 0 -1.140352 -0.249322 2.231227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097486 0.000000 3 C 1.393842 2.143383 0.000000 4 H 2.153658 2.451419 1.096730 0.000000 5 C 1.412890 2.175518 2.453629 3.436692 0.000000 6 H 2.126444 2.423579 3.401199 4.276518 1.096579 7 C 2.407502 3.380060 1.388729 2.164022 2.835842 8 H 3.370345 4.232687 2.122867 2.446434 3.921518 9 C 3.034123 3.851903 2.833672 3.645100 2.876755 10 H 3.783185 4.430450 3.476124 4.059091 3.818121 11 H 3.749554 4.698904 3.323841 4.150764 3.471950 12 C 2.913167 3.696236 3.298406 4.277146 2.154076 13 H 3.546241 4.438366 3.881954 4.937296 2.514661 14 H 3.353546 3.875058 4.006389 4.903468 2.565159 15 H 2.772082 3.849332 2.148427 3.053585 2.721098 16 H 2.167858 3.065068 2.822208 3.867763 1.093516 6 7 8 9 10 6 H 0.000000 7 C 3.917229 0.000000 8 H 4.993762 1.095176 0.000000 9 C 3.640011 2.251682 2.759322 0.000000 10 H 4.482329 2.983150 3.188410 1.089062 0.000000 11 H 4.327571 2.286124 2.570258 1.116413 1.713688 12 C 2.648381 2.966655 3.780681 1.388055 2.227409 13 H 2.994599 3.296470 4.097923 2.091115 2.986734 14 H 2.625044 3.927259 4.739530 2.177945 2.659332 15 H 3.798621 1.092536 1.841252 2.585489 3.514704 16 H 1.826687 2.817950 3.887604 3.193001 4.252894 11 12 13 14 15 11 H 0.000000 12 C 1.988443 0.000000 13 H 2.119559 1.097069 0.000000 14 H 2.932877 1.091866 1.828681 0.000000 15 H 2.321688 2.924937 2.882211 3.971805 0.000000 16 H 3.443715 2.474258 2.361494 3.119838 2.289870 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 1.160640 0.871865 -0.358494 2 1 0 1.672051 1.453277 -1.136244 3 6 0 1.478082 -0.479217 -0.229639 4 1 0 2.306904 -0.892865 -0.816807 5 6 0 0.122759 1.469698 0.390944 6 1 0 -0.105830 2.509376 0.127689 7 6 0 0.662606 -1.310983 0.526491 8 1 0 0.817080 -2.389769 0.417998 9 6 0 -1.319470 -0.873671 -0.448293 10 1 0 -1.686094 -1.431507 -1.308794 11 1 0 -1.608502 -1.539803 0.399708 12 6 0 -1.695797 0.397875 -0.038117 13 1 0 -2.093194 0.439253 0.983609 14 1 0 -2.165098 1.115765 -0.713811 15 1 0 0.348302 -0.994110 1.523707 16 1 0 0.061465 1.276980 1.465596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4796290 3.4480045 2.2987289 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 140.3579850608 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.002760 0.008902 0.013982 Ang= 1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.159926119220 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0075 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 0.015226969 -0.016962530 0.004853549 2 1 -0.001251983 -0.001021681 -0.003079789 3 6 0.003954663 -0.013151575 -0.005534454 4 1 0.000188755 0.003384848 -0.005870321 5 6 -0.017169292 0.019589179 -0.004366152 6 1 0.003626016 -0.004059687 -0.006070203 7 6 -0.013886111 0.010180529 -0.003951345 8 1 0.006170102 0.001639642 -0.003475114 9 6 0.054067176 -0.019795447 0.027859234 10 1 -0.032985432 0.010826671 -0.004932559 11 1 0.002417582 0.014281958 0.008931337 12 6 -0.019896191 0.009115322 -0.002793851 13 1 -0.006423243 -0.007962765 0.009012556 14 1 -0.011994287 0.000279677 0.000207626 15 1 0.007061827 -0.008998406 -0.008782761 16 1 0.010893449 0.002654261 -0.002007754 ------------------------------------------------------------------- Cartesian Forces: Max 0.054067176 RMS 0.013473880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023647883 RMS 0.006777800 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09834 -0.00140 0.00342 0.00754 0.01024 Eigenvalues --- 0.01160 0.01465 0.01959 0.02296 0.02827 Eigenvalues --- 0.03102 0.03311 0.03702 0.03916 0.04175 Eigenvalues --- 0.04387 0.04596 0.05493 0.05734 0.06127 Eigenvalues --- 0.06972 0.07220 0.08872 0.09563 0.10035 Eigenvalues --- 0.10210 0.14020 0.15527 0.24935 0.33449 Eigenvalues --- 0.37053 0.37900 0.38619 0.38807 0.38988 Eigenvalues --- 0.40458 0.41090 0.41958 0.42555 0.43329 Eigenvalues --- 0.46687 0.74232 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D41 D7 1 -0.64998 -0.52837 0.20245 0.15585 0.15292 A20 D16 R14 D10 D13 1 0.14772 -0.13624 0.13300 0.13004 -0.12566 RFO step: Lambda0=8.392972785D-04 Lambda=-3.89402782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.07176546 RMS(Int)= 0.02844454 Iteration 2 RMS(Cart)= 0.01873681 RMS(Int)= 0.00334976 Iteration 3 RMS(Cart)= 0.00080504 RMS(Int)= 0.00324498 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00324498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07395 0.00221 0.00000 0.01101 0.01101 2.08496 R2 2.63398 -0.00172 0.00000 0.00622 0.00609 2.64007 R3 2.66998 -0.02365 0.00000 -0.13204 -0.13370 2.53628 R4 2.07252 0.00272 0.00000 0.00720 0.00720 2.07972 R5 2.62432 -0.00214 0.00000 0.00171 0.00330 2.62762 R6 2.07223 0.00355 0.00000 0.01031 0.01031 2.08254 R7 4.07061 -0.01949 0.00000 -0.03982 -0.04113 4.02949 R8 2.06644 0.00384 0.00000 0.01100 0.01100 2.07745 R9 2.06958 0.00396 0.00000 0.00347 0.00347 2.07305 R10 4.25506 -0.02230 0.00000 -0.00290 -0.00193 4.25313 R11 2.06459 0.00429 0.00000 0.00638 0.00638 2.07097 R12 2.05803 0.00350 0.00000 0.00603 0.00603 2.06405 R13 2.10972 0.00781 0.00000 -0.00862 -0.00862 2.10109 R14 2.62304 0.00473 0.00000 -0.00321 -0.00262 2.62042 R15 2.07316 0.00540 0.00000 0.00865 0.00865 2.08181 R16 2.06333 0.00392 0.00000 0.00567 0.00567 2.06900 A1 2.06338 -0.00093 0.00000 -0.02504 -0.02324 2.04013 A2 2.08753 -0.00405 0.00000 -0.00857 -0.00670 2.08083 A3 2.12752 0.00477 0.00000 0.03158 0.02781 2.15533 A4 2.08084 -0.00197 0.00000 -0.01308 -0.01302 2.06782 A5 2.09113 0.00520 0.00000 0.02540 0.02547 2.11659 A6 2.10525 -0.00334 0.00000 -0.01478 -0.01506 2.09019 A7 2.01193 0.00200 0.00000 0.03022 0.02998 2.04191 A8 1.87965 -0.00352 0.00000 -0.00753 -0.00744 1.87221 A9 2.08046 0.00496 0.00000 0.05209 0.04896 2.12942 A10 1.82136 -0.00240 0.00000 -0.04596 -0.04562 1.77574 A11 1.97288 0.00127 0.00000 -0.00557 -0.00976 1.96312 A12 1.63157 -0.00624 0.00000 -0.06396 -0.06289 1.56868 A13 2.04116 0.00510 0.00000 0.02458 0.02210 2.06326 A14 1.73642 -0.00560 0.00000 -0.03162 -0.02977 1.70665 A15 2.08540 0.00254 0.00000 0.02078 0.01757 2.10297 A16 1.84687 -0.00225 0.00000 -0.02550 -0.02679 1.82008 A17 2.00060 0.00011 0.00000 0.02737 0.02431 2.02491 A18 1.65648 -0.00561 0.00000 -0.06888 -0.06795 1.58853 A19 2.13994 -0.00797 0.00000 -0.00079 -0.02150 2.11844 A20 1.35224 -0.00523 0.00000 0.02515 0.02865 1.38089 A21 1.86360 0.00118 0.00000 -0.03740 -0.04458 1.81903 A22 1.77970 0.00178 0.00000 0.09927 0.09836 1.87806 A23 2.22868 0.00186 0.00000 -0.05200 -0.06635 2.16233 A24 1.82548 0.01463 0.00000 0.12501 0.12596 1.95144 A25 1.86062 0.00412 0.00000 0.03590 0.03819 1.89881 A26 1.67251 -0.00490 0.00000 -0.02525 -0.02721 1.64530 A27 1.73045 -0.00905 0.00000 -0.09127 -0.09088 1.63957 A28 1.99103 0.00351 0.00000 0.00352 0.00440 1.99542 A29 2.13644 0.00189 0.00000 0.01645 0.01461 2.15105 A30 1.97779 0.00041 0.00000 0.02986 0.02729 2.00508 D1 0.12854 0.00024 0.00000 0.00229 0.00289 0.13143 D2 -2.89657 0.00153 0.00000 0.02710 0.02718 -2.86939 D3 -3.11821 -0.00230 0.00000 -0.02061 -0.01905 -3.13726 D4 0.13986 -0.00101 0.00000 0.00419 0.00524 0.14511 D5 0.00334 0.00471 0.00000 0.06220 0.06300 0.06634 D6 2.02804 0.00048 0.00000 0.01726 0.01792 2.04596 D7 -2.43026 -0.00724 0.00000 -0.04229 -0.04328 -2.47354 D8 -3.03167 0.00709 0.00000 0.08633 0.08632 -2.94535 D9 -1.00698 0.00286 0.00000 0.04139 0.04125 -0.96573 D10 0.81791 -0.00485 0.00000 -0.01816 -0.01995 0.79796 D11 2.90819 -0.00416 0.00000 -0.04619 -0.04585 2.86234 D12 0.93130 -0.00001 0.00000 -0.00588 -0.00367 0.92763 D13 -0.83492 0.00932 0.00000 0.08901 0.09032 -0.74460 D14 -0.11526 -0.00295 0.00000 -0.02120 -0.02144 -0.13670 D15 -2.09215 0.00119 0.00000 0.01911 0.02074 -2.07141 D16 2.42481 0.01053 0.00000 0.11400 0.11473 2.53954 D17 0.42857 0.00199 0.00000 -0.08225 -0.08466 0.34390 D18 2.47553 0.00499 0.00000 -0.07861 -0.08082 2.39472 D19 -1.80400 0.00262 0.00000 -0.07057 -0.07132 -1.87531 D20 2.57489 0.00122 0.00000 -0.07593 -0.07772 2.49717 D21 -1.66133 0.00421 0.00000 -0.07229 -0.07387 -1.73520 D22 0.34233 0.00184 0.00000 -0.06425 -0.06437 0.27795 D23 -1.70375 0.00017 0.00000 -0.11014 -0.11076 -1.81452 D24 0.34321 0.00316 0.00000 -0.10650 -0.10691 0.23630 D25 2.34687 0.00079 0.00000 -0.09846 -0.09741 2.24945 D26 1.55324 -0.00337 0.00000 -0.27785 -0.27948 1.27376 D27 -3.04883 -0.00327 0.00000 -0.14334 -0.14382 3.09054 D28 -1.27403 0.01063 0.00000 0.00157 0.00076 -1.27327 D29 -0.57020 -0.00572 0.00000 -0.28172 -0.28216 -0.85236 D30 1.11091 -0.00562 0.00000 -0.14722 -0.14649 0.96442 D31 2.88572 0.00828 0.00000 -0.00230 -0.00192 2.88380 D32 -2.61790 -0.00326 0.00000 -0.27971 -0.28016 -2.89806 D33 -0.93678 -0.00315 0.00000 -0.14521 -0.14449 -1.08127 D34 0.83803 0.01075 0.00000 -0.00029 0.00008 0.83811 D35 0.47665 -0.00133 0.00000 0.06755 0.07003 0.54669 D36 -1.34612 0.00071 0.00000 0.07638 0.07948 -1.26663 D37 2.44356 -0.00884 0.00000 -0.01431 -0.01100 2.43256 D38 -2.32955 0.01596 0.00000 0.35329 0.34862 -1.98093 D39 2.13086 0.01801 0.00000 0.36212 0.35807 2.48893 D40 -0.36265 0.00845 0.00000 0.27143 0.26759 -0.09506 D41 1.89130 -0.00279 0.00000 0.11932 0.11765 2.00894 D42 0.06852 -0.00074 0.00000 0.12815 0.12710 0.19562 D43 -2.42499 -0.01030 0.00000 0.03746 0.03661 -2.38837 Item Value Threshold Converged? Maximum Force 0.023648 0.000450 NO RMS Force 0.006778 0.000300 NO Maximum Displacement 0.442455 0.001800 NO RMS Displacement 0.085126 0.001200 NO Predicted change in Energy=-2.587716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401565 1.238030 1.355292 2 1 0 -3.413395 1.333083 0.925794 3 6 0 -1.769815 2.419379 1.751653 4 1 0 -2.349011 3.355040 1.735689 5 6 0 -1.793167 0.041798 1.340477 6 1 0 -2.321632 -0.781900 0.833800 7 6 0 -0.402179 2.458420 1.999587 8 1 0 0.089026 3.438284 2.044564 9 6 0 0.287120 1.580938 0.045011 10 1 0 0.242392 2.154808 -0.883259 11 1 0 1.262227 1.802889 0.530928 12 6 0 -0.041769 0.237191 0.139982 13 1 0 0.595394 -0.338326 0.830220 14 1 0 -0.456801 -0.339520 -0.693019 15 1 0 0.085259 1.650282 2.556666 16 1 0 -1.175812 -0.308355 2.180005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103315 0.000000 3 C 1.397067 2.136220 0.000000 4 H 2.151557 2.424284 1.100539 0.000000 5 C 1.342139 2.112940 2.412986 3.382710 0.000000 6 H 2.087692 2.381925 3.375669 4.234198 1.102033 7 C 2.429406 3.389224 1.390476 2.159566 2.865194 8 H 3.394003 4.236799 2.139919 2.458934 3.946455 9 C 3.010556 3.811958 2.801177 3.599308 2.893920 10 H 3.583588 4.160851 3.325919 3.874896 3.681482 11 H 3.797633 4.715727 3.326186 4.111164 3.618321 12 C 2.836775 3.631300 3.216453 4.194119 2.132313 13 H 3.426713 4.344322 3.748091 4.809402 2.471858 14 H 3.235174 3.762926 3.913049 4.809248 2.463003 15 H 2.792409 3.873105 2.163528 3.083160 2.755870 16 H 2.138674 3.045347 2.824333 3.872245 1.099337 6 7 8 9 10 6 H 0.000000 7 C 3.942466 0.000000 8 H 5.008710 1.097013 0.000000 9 C 3.607045 2.250661 2.736273 0.000000 10 H 4.259902 2.969588 3.200465 1.092250 0.000000 11 H 4.429099 2.314504 2.518335 1.111851 1.778717 12 C 2.591853 2.919227 3.727135 1.386667 2.192037 13 H 2.950561 3.191294 3.999228 2.096464 3.045708 14 H 2.450402 3.883501 4.697243 2.187754 2.597448 15 H 3.831044 1.095910 1.859896 2.520708 3.480275 16 H 1.830141 2.878560 3.956699 3.204341 4.178763 11 12 13 14 15 11 H 0.000000 12 C 2.074767 0.000000 13 H 2.262531 1.101646 0.000000 14 H 3.007162 1.094869 1.851316 0.000000 15 H 2.347798 2.802378 2.682427 3.848843 0.000000 16 H 3.622271 2.396949 2.227103 2.961792 2.359753 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 1.148684 0.850850 -0.334134 2 1 0 1.672770 1.398472 -1.135849 3 6 0 1.430702 -0.511907 -0.211029 4 1 0 2.240132 -0.937658 -0.823195 5 6 0 0.188391 1.474618 0.365929 6 1 0 -0.072868 2.498774 0.053961 7 6 0 0.611285 -1.354316 0.532158 8 1 0 0.711774 -2.436925 0.386218 9 6 0 -1.339842 -0.838470 -0.464076 10 1 0 -1.571776 -1.184433 -1.473792 11 1 0 -1.669057 -1.628241 0.245918 12 6 0 -1.636450 0.432247 0.005123 13 1 0 -1.958354 0.463532 1.058224 14 1 0 -2.051525 1.223852 -0.627185 15 1 0 0.221427 -1.034534 1.505179 16 1 0 0.060856 1.319024 1.446701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4291867 3.5958757 2.3484746 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 141.0269626991 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.006549 0.001963 0.015118 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.139433142157 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0065 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 -0.021573813 0.037430889 0.002585638 2 1 -0.001012874 0.001554094 -0.003306957 3 6 0.019846290 0.004343709 0.002576296 4 1 0.001228434 0.001470513 -0.005095114 5 6 0.007433633 -0.048732463 0.004174001 6 1 0.002827375 -0.003683124 -0.002502924 7 6 -0.025961480 0.005630834 -0.002630958 8 1 0.003069542 -0.000327977 -0.000575286 9 6 0.038167558 -0.026097196 0.005117466 10 1 -0.023069022 0.007766658 0.003467827 11 1 -0.003441414 0.008545655 0.005792763 12 6 0.003825342 0.016528469 -0.004264433 13 1 -0.005606751 -0.005544102 0.003406621 14 1 -0.008541229 0.002429010 0.001513531 15 1 0.004229429 -0.004402401 -0.007955033 16 1 0.008578980 0.003087430 -0.002303439 ------------------------------------------------------------------- Cartesian Forces: Max 0.048732463 RMS 0.013747203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046190722 RMS 0.006692580 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09963 -0.00837 0.00260 0.00736 0.00994 Eigenvalues --- 0.01155 0.01535 0.01945 0.02232 0.02701 Eigenvalues --- 0.02907 0.03263 0.03438 0.03811 0.04141 Eigenvalues --- 0.04248 0.04468 0.05367 0.05674 0.06101 Eigenvalues --- 0.06837 0.07039 0.08504 0.09543 0.09986 Eigenvalues --- 0.10233 0.13834 0.15702 0.27592 0.33471 Eigenvalues --- 0.37007 0.37886 0.38619 0.38806 0.38974 Eigenvalues --- 0.40455 0.41106 0.41952 0.42592 0.43361 Eigenvalues --- 0.46614 0.74210 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D41 1 -0.64357 -0.52104 0.20415 0.15728 0.15202 D16 A20 R14 D13 D10 1 -0.14588 0.13540 0.13509 -0.13441 0.13341 RFO step: Lambda0=3.491616632D-04 Lambda=-3.88228260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05783785 RMS(Int)= 0.00431725 Iteration 2 RMS(Cart)= 0.00347734 RMS(Int)= 0.00164485 Iteration 3 RMS(Cart)= 0.00002250 RMS(Int)= 0.00164457 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00164457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08496 0.00235 0.00000 -0.00239 -0.00239 2.08257 R2 2.64007 0.00599 0.00000 -0.01302 -0.01349 2.62658 R3 2.53628 0.04619 0.00000 0.17693 0.17714 2.71341 R4 2.07972 0.00068 0.00000 0.00419 0.00419 2.08391 R5 2.62762 -0.01471 0.00000 -0.03025 -0.03089 2.59673 R6 2.08254 0.00255 0.00000 -0.00251 -0.00251 2.08003 R7 4.02949 -0.00303 0.00000 -0.04991 -0.04986 3.97962 R8 2.07745 0.00208 0.00000 -0.00303 -0.00303 2.07441 R9 2.07305 0.00106 0.00000 0.00180 0.00180 2.07485 R10 4.25313 -0.00843 0.00000 -0.13255 -0.13208 4.12105 R11 2.07097 0.00108 0.00000 0.00336 0.00336 2.07433 R12 2.06405 0.00208 0.00000 0.00242 0.00242 2.06647 R13 2.10109 0.00122 0.00000 -0.00812 -0.00812 2.09297 R14 2.62042 -0.00553 0.00000 -0.01523 -0.01514 2.60528 R15 2.08181 0.00179 0.00000 0.00349 0.00349 2.08530 R16 2.06900 0.00081 0.00000 0.00199 0.00199 2.07099 A1 2.04013 -0.00038 0.00000 0.02309 0.02340 2.06353 A2 2.08083 0.00138 0.00000 -0.00847 -0.00813 2.07270 A3 2.15533 -0.00135 0.00000 -0.01745 -0.01836 2.13697 A4 2.06782 -0.00162 0.00000 -0.00230 -0.00149 2.06633 A5 2.11659 0.00409 0.00000 0.00504 0.00358 2.12017 A6 2.09019 -0.00266 0.00000 -0.00420 -0.00355 2.08664 A7 2.04191 0.00359 0.00000 -0.01418 -0.01427 2.02764 A8 1.87221 -0.01131 0.00000 -0.03341 -0.03317 1.83904 A9 2.12942 0.00306 0.00000 0.00014 -0.00036 2.12906 A10 1.77574 0.00302 0.00000 0.01638 0.01565 1.79139 A11 1.96312 -0.00032 0.00000 0.03305 0.03304 1.99616 A12 1.56868 -0.00231 0.00000 -0.00938 -0.00949 1.55919 A13 2.06326 -0.00094 0.00000 0.01099 0.01126 2.07452 A14 1.70665 0.00170 0.00000 0.01781 0.01896 1.72561 A15 2.10297 0.00384 0.00000 0.01193 0.01115 2.11412 A16 1.82008 -0.00107 0.00000 -0.02316 -0.02433 1.79575 A17 2.02491 0.00008 0.00000 0.00227 0.00086 2.02577 A18 1.58853 -0.00706 0.00000 -0.05187 -0.05164 1.53689 A19 2.11844 -0.01415 0.00000 -0.12006 -0.12288 1.99557 A20 1.38089 -0.00331 0.00000 0.01997 0.02014 1.40103 A21 1.81903 0.00730 0.00000 0.00632 0.00426 1.82329 A22 1.87806 0.00185 0.00000 0.05630 0.05658 1.93464 A23 2.16233 0.00135 0.00000 0.00233 -0.00931 2.15302 A24 1.95144 0.00643 0.00000 0.06062 0.05894 2.01038 A25 1.89881 0.00554 0.00000 0.02377 0.02471 1.92352 A26 1.64530 -0.00627 0.00000 0.00131 0.00154 1.64684 A27 1.63957 -0.00541 0.00000 -0.06749 -0.06842 1.57115 A28 1.99542 0.00335 0.00000 0.00348 0.00310 1.99852 A29 2.15105 -0.00022 0.00000 0.01058 0.01040 2.16145 A30 2.00508 -0.00019 0.00000 0.00939 0.00880 2.01388 D1 0.13143 -0.00024 0.00000 0.00146 0.00184 0.13328 D2 -2.86939 0.00158 0.00000 0.01372 0.01358 -2.85580 D3 -3.13726 -0.00338 0.00000 -0.02491 -0.02440 3.12152 D4 0.14511 -0.00157 0.00000 -0.01264 -0.01266 0.13245 D5 0.06634 0.00319 0.00000 0.02451 0.02447 0.09081 D6 2.04596 0.00118 0.00000 0.01408 0.01406 2.06002 D7 -2.47354 -0.00828 0.00000 -0.02097 -0.02070 -2.49423 D8 -2.94535 0.00653 0.00000 0.04932 0.04868 -2.89667 D9 -0.96573 0.00452 0.00000 0.03888 0.03827 -0.92746 D10 0.79796 -0.00494 0.00000 0.00383 0.00352 0.80147 D11 2.86234 -0.00231 0.00000 -0.00091 -0.00010 2.86223 D12 0.92763 -0.00178 0.00000 0.01159 0.01285 0.94048 D13 -0.74460 0.00474 0.00000 0.05952 0.06009 -0.68451 D14 -0.13670 -0.00056 0.00000 0.01135 0.01160 -0.12511 D15 -2.07141 -0.00003 0.00000 0.02385 0.02455 -2.04686 D16 2.53954 0.00650 0.00000 0.07177 0.07179 2.61133 D17 0.34390 0.00038 0.00000 -0.02047 -0.02050 0.32340 D18 2.39472 0.00282 0.00000 -0.00991 -0.00970 2.38502 D19 -1.87531 0.00131 0.00000 -0.00807 -0.00757 -1.88288 D20 2.49717 0.00088 0.00000 -0.04347 -0.04381 2.45336 D21 -1.73520 0.00333 0.00000 -0.03291 -0.03301 -1.76821 D22 0.27795 0.00181 0.00000 -0.03106 -0.03088 0.24708 D23 -1.81452 0.00029 0.00000 -0.01029 -0.01071 -1.82523 D24 0.23630 0.00274 0.00000 0.00026 0.00009 0.23639 D25 2.24945 0.00122 0.00000 0.00211 0.00222 2.25167 D26 1.27376 -0.00517 0.00000 -0.17407 -0.16982 1.10394 D27 3.09054 -0.00429 0.00000 -0.09107 -0.09141 2.99913 D28 -1.27327 0.00090 0.00000 -0.02489 -0.02663 -1.29990 D29 -0.85236 -0.00447 0.00000 -0.18541 -0.18122 -1.03359 D30 0.96442 -0.00359 0.00000 -0.10241 -0.10281 0.86161 D31 2.88380 0.00160 0.00000 -0.03623 -0.03804 2.84576 D32 -2.89806 -0.00231 0.00000 -0.16896 -0.16560 -3.06365 D33 -1.08127 -0.00143 0.00000 -0.08596 -0.08719 -1.16846 D34 0.83811 0.00376 0.00000 -0.01978 -0.02241 0.81569 D35 0.54669 -0.00494 0.00000 0.00970 0.01027 0.55695 D36 -1.26663 -0.00206 0.00000 -0.00653 -0.00690 -1.27354 D37 2.43256 -0.00780 0.00000 -0.05467 -0.05493 2.37763 D38 -1.98093 0.00812 0.00000 0.21793 0.22011 -1.76082 D39 2.48893 0.01099 0.00000 0.20169 0.20294 2.69188 D40 -0.09506 0.00525 0.00000 0.15355 0.15491 0.05985 D41 2.00894 -0.00448 0.00000 0.04680 0.04726 2.05620 D42 0.19562 -0.00160 0.00000 0.03056 0.03009 0.22571 D43 -2.38837 -0.00734 0.00000 -0.01757 -0.01794 -2.40631 Item Value Threshold Converged? Maximum Force 0.046191 0.000450 NO RMS Force 0.006693 0.000300 NO Maximum Displacement 0.324313 0.001800 NO RMS Displacement 0.059359 0.001200 NO Predicted change in Energy=-2.219778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413643 1.275640 1.341202 2 1 0 -3.416686 1.372988 0.895179 3 6 0 -1.749869 2.434630 1.725969 4 1 0 -2.299163 3.390153 1.689567 5 6 0 -1.775313 -0.010512 1.331819 6 1 0 -2.303702 -0.810880 0.791666 7 6 0 -0.398238 2.438808 1.973570 8 1 0 0.130442 3.400317 2.012571 9 6 0 0.291141 1.580635 0.091007 10 1 0 0.070773 2.190297 -0.789651 11 1 0 1.265135 1.866092 0.534314 12 6 0 -0.026878 0.242496 0.185570 13 1 0 0.611532 -0.331848 0.878581 14 1 0 -0.476409 -0.337020 -0.628755 15 1 0 0.086643 1.600418 2.490203 16 1 0 -1.159493 -0.360174 2.170578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102048 0.000000 3 C 1.389928 2.143730 0.000000 4 H 2.146073 2.439030 1.102757 0.000000 5 C 1.435876 2.190624 2.476837 3.459325 0.000000 6 H 2.160473 2.453310 3.422424 4.295920 1.100704 7 C 2.411370 3.377859 1.374128 2.144581 2.882247 8 H 3.381916 4.235652 2.133134 2.451003 3.965991 9 C 2.995307 3.799710 2.751024 3.541105 2.888182 10 H 3.398449 3.958412 3.114929 3.633562 3.571026 11 H 3.812231 4.721528 3.291432 4.044946 3.660871 12 C 2.845965 3.643125 3.185433 4.163296 2.105926 13 H 3.456836 4.374161 3.734659 4.794073 2.450655 14 H 3.199105 3.727161 3.853371 4.752775 2.374364 15 H 2.770760 3.856053 2.157020 3.088080 2.720998 16 H 2.221856 3.118560 2.890873 3.949072 1.097732 6 7 8 9 10 6 H 0.000000 7 C 3.948185 0.000000 8 H 5.014963 1.097963 0.000000 9 C 3.597705 2.180768 2.651316 0.000000 10 H 4.140744 2.813738 3.052894 1.093530 0.000000 11 H 4.468670 2.272943 2.413839 1.107552 1.812317 12 C 2.580869 2.856333 3.651647 1.378657 2.180487 13 H 2.955608 3.145659 3.930196 2.092967 3.071910 14 H 2.362444 3.805710 4.616553 2.187371 2.590874 15 H 3.796464 1.097687 1.862709 2.407976 3.332514 16 H 1.847633 2.907339 3.978718 3.193070 4.096513 11 12 13 14 15 11 H 0.000000 12 C 2.104040 0.000000 13 H 2.318761 1.103495 0.000000 14 H 3.039639 1.095920 1.858952 0.000000 15 H 2.298897 2.677344 2.570308 3.714645 0.000000 16 H 3.675927 2.363533 2.192394 2.881563 2.344981 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 1.154307 0.866047 -0.333433 2 1 0 1.676588 1.417761 -1.131772 3 6 0 1.437176 -0.485515 -0.174797 4 1 0 2.260862 -0.921563 -0.764270 5 6 0 0.086514 1.517414 0.371747 6 1 0 -0.202924 2.513093 0.002427 7 6 0 0.612798 -1.310660 0.551677 8 1 0 0.716399 -2.397694 0.437016 9 6 0 -1.267819 -0.890842 -0.469490 10 1 0 -1.282957 -1.181589 -1.523552 11 1 0 -1.588992 -1.731635 0.175944 12 6 0 -1.629566 0.362535 -0.023530 13 1 0 -1.991484 0.390788 1.018544 14 1 0 -2.013251 1.155215 -0.675823 15 1 0 0.141642 -0.966416 1.481422 16 1 0 -0.076347 1.368158 1.447021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4020449 3.6811691 2.3801295 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 141.2909314108 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.005732 0.014793 -0.016853 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.129166883749 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0060 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 0.019726612 -0.040604543 0.003551666 2 1 0.001560151 -0.001835511 -0.000096791 3 6 -0.013536072 -0.006397948 -0.005581903 4 1 0.000447205 0.000558903 -0.003469385 5 6 -0.018417961 0.041894247 -0.005328619 6 1 0.001734271 -0.000152106 0.000261339 7 6 0.009506330 0.000564597 -0.006669515 8 1 0.002205248 -0.000084956 0.001253969 9 6 0.025099188 0.004383693 0.006832436 10 1 -0.014448134 0.004023047 0.004488350 11 1 0.000574214 0.003794686 0.000319716 12 6 -0.011858304 -0.006449611 0.007052360 13 1 -0.002540417 -0.005514307 -0.000321181 14 1 -0.003048816 0.002544309 -0.001377198 15 1 0.001885782 -0.001629417 -0.001076575 16 1 0.001110702 0.004904916 0.000161331 ------------------------------------------------------------------- Cartesian Forces: Max 0.041894247 RMS 0.011055416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047031845 RMS 0.006059943 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10344 -0.01711 0.00037 0.00728 0.00986 Eigenvalues --- 0.01145 0.01496 0.01942 0.02129 0.02553 Eigenvalues --- 0.02888 0.03226 0.03366 0.03798 0.04163 Eigenvalues --- 0.04321 0.04517 0.05617 0.05638 0.06049 Eigenvalues --- 0.06777 0.07097 0.08256 0.09698 0.09963 Eigenvalues --- 0.10259 0.13777 0.15968 0.32533 0.36968 Eigenvalues --- 0.37565 0.38184 0.38648 0.38809 0.38986 Eigenvalues --- 0.40489 0.41257 0.41948 0.42978 0.44469 Eigenvalues --- 0.47030 0.74363 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D41 D7 1 -0.66307 -0.51262 0.20458 0.17579 0.15096 A20 D10 R14 D16 D13 1 0.14286 0.13466 0.13464 -0.12274 -0.11501 RFO step: Lambda0=1.307103877D-03 Lambda=-3.19337375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.05343947 RMS(Int)= 0.00565948 Iteration 2 RMS(Cart)= 0.00471795 RMS(Int)= 0.00191585 Iteration 3 RMS(Cart)= 0.00004582 RMS(Int)= 0.00191487 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00191487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08257 -0.00154 0.00000 0.00434 0.00434 2.08690 R2 2.62658 -0.00309 0.00000 0.00924 0.00913 2.63571 R3 2.71341 -0.04703 0.00000 -0.15270 -0.15265 2.56077 R4 2.08391 0.00038 0.00000 0.00108 0.00108 2.08499 R5 2.59673 0.01129 0.00000 0.01822 0.01810 2.61482 R6 2.08003 -0.00085 0.00000 0.00229 0.00229 2.08232 R7 3.97962 -0.00681 0.00000 0.15430 0.15394 4.13356 R8 2.07441 -0.00082 0.00000 0.00149 0.00149 2.07591 R9 2.07485 0.00103 0.00000 0.00101 0.00101 2.07586 R10 4.12105 -0.01237 0.00000 -0.04089 -0.04035 4.08070 R11 2.07433 0.00157 0.00000 0.00370 0.00370 2.07803 R12 2.06647 0.00154 0.00000 0.00151 0.00151 2.06798 R13 2.09297 0.00161 0.00000 -0.01119 -0.01119 2.08178 R14 2.60528 0.00886 0.00000 -0.00319 -0.00328 2.60200 R15 2.08530 0.00120 0.00000 0.00053 0.00053 2.08583 R16 2.07099 0.00093 0.00000 0.00208 0.00208 2.07307 A1 2.06353 -0.00040 0.00000 -0.01823 -0.01763 2.04590 A2 2.07270 -0.00418 0.00000 -0.00643 -0.00582 2.06688 A3 2.13697 0.00454 0.00000 0.02128 0.01989 2.15686 A4 2.06633 0.00011 0.00000 -0.00267 -0.00192 2.06442 A5 2.12017 -0.00021 0.00000 0.00176 0.00053 2.12070 A6 2.08664 0.00015 0.00000 -0.00037 0.00014 2.08678 A7 2.02764 -0.00246 0.00000 0.01178 0.01108 2.03872 A8 1.83904 0.00499 0.00000 -0.02288 -0.02254 1.81649 A9 2.12906 0.00073 0.00000 0.02336 0.02149 2.15055 A10 1.79139 -0.00234 0.00000 -0.01772 -0.01786 1.77353 A11 1.99616 0.00166 0.00000 0.00958 0.00815 2.00430 A12 1.55919 -0.00253 0.00000 -0.04274 -0.04211 1.51709 A13 2.07452 0.00378 0.00000 0.01831 0.01852 2.09304 A14 1.72561 -0.00435 0.00000 -0.01007 -0.00885 1.71676 A15 2.11412 -0.00163 0.00000 -0.00126 -0.00204 2.11208 A16 1.79575 -0.00046 0.00000 -0.01771 -0.01895 1.77681 A17 2.02577 -0.00124 0.00000 -0.00385 -0.00409 2.02168 A18 1.53689 0.00224 0.00000 -0.00754 -0.00708 1.52981 A19 1.99557 -0.00292 0.00000 -0.13811 -0.14415 1.85141 A20 1.40103 0.00024 0.00000 0.03769 0.03783 1.43886 A21 1.82329 -0.00297 0.00000 -0.00557 -0.00834 1.81495 A22 1.93464 0.00015 0.00000 0.06639 0.06740 2.00204 A23 2.15302 -0.00061 0.00000 -0.02441 -0.03785 2.11518 A24 2.01038 0.00547 0.00000 0.05844 0.05712 2.06750 A25 1.92352 -0.00179 0.00000 -0.00563 -0.00549 1.91804 A26 1.64684 0.00184 0.00000 0.01249 0.01274 1.65958 A27 1.57115 -0.00247 0.00000 -0.05682 -0.05762 1.51354 A28 1.99852 0.00156 0.00000 0.01891 0.01898 2.01750 A29 2.16145 0.00049 0.00000 -0.00279 -0.00428 2.15717 A30 2.01388 -0.00083 0.00000 0.00994 0.00970 2.02358 D1 0.13328 0.00021 0.00000 -0.00634 -0.00600 0.12728 D2 -2.85580 -0.00019 0.00000 0.00341 0.00313 -2.85267 D3 3.12152 -0.00051 0.00000 -0.03283 -0.03186 3.08966 D4 0.13245 -0.00092 0.00000 -0.02309 -0.02273 0.10972 D5 0.09081 0.00022 0.00000 0.01579 0.01612 0.10693 D6 2.06002 -0.00065 0.00000 -0.01478 -0.01477 2.04525 D7 -2.49423 -0.00013 0.00000 -0.07434 -0.07470 -2.56893 D8 -2.89667 0.00062 0.00000 0.04340 0.04323 -2.85344 D9 -0.92746 -0.00025 0.00000 0.01282 0.01234 -0.91511 D10 0.80147 0.00028 0.00000 -0.04674 -0.04759 0.75389 D11 2.86223 0.00102 0.00000 0.03504 0.03594 2.89817 D12 0.94048 0.00299 0.00000 0.05603 0.05782 0.99830 D13 -0.68451 0.00331 0.00000 0.07137 0.07195 -0.61256 D14 -0.12511 0.00062 0.00000 0.04509 0.04536 -0.07975 D15 -2.04686 0.00258 0.00000 0.06608 0.06724 -1.97962 D16 2.61133 0.00291 0.00000 0.08142 0.08137 2.69271 D17 0.32340 0.00274 0.00000 0.02213 0.02182 0.34522 D18 2.38502 0.00480 0.00000 0.04712 0.04705 2.43207 D19 -1.88288 0.00382 0.00000 0.05274 0.05240 -1.83049 D20 2.45336 0.00106 0.00000 0.01717 0.01686 2.47022 D21 -1.76821 0.00312 0.00000 0.04215 0.04210 -1.72611 D22 0.24708 0.00214 0.00000 0.04778 0.04744 0.29452 D23 -1.82523 0.00195 0.00000 0.01508 0.01475 -1.81047 D24 0.23639 0.00401 0.00000 0.04007 0.03999 0.27637 D25 2.25167 0.00303 0.00000 0.04569 0.04533 2.29700 D26 1.10394 0.00029 0.00000 -0.15329 -0.14879 0.95514 D27 2.99913 0.00064 0.00000 -0.06061 -0.06104 2.93809 D28 -1.29990 0.00657 0.00000 0.00810 0.00623 -1.29367 D29 -1.03359 -0.00202 0.00000 -0.16344 -0.15941 -1.19300 D30 0.86161 -0.00166 0.00000 -0.07076 -0.07166 0.78995 D31 2.84576 0.00427 0.00000 -0.00206 -0.00438 2.84138 D32 -3.06365 -0.00124 0.00000 -0.15635 -0.15237 3.06716 D33 -1.16846 -0.00089 0.00000 -0.06367 -0.06462 -1.23308 D34 0.81569 0.00505 0.00000 0.00504 0.00265 0.81835 D35 0.55695 0.00141 0.00000 -0.01232 -0.01125 0.54570 D36 -1.27354 -0.00058 0.00000 -0.03370 -0.03317 -1.30671 D37 2.37763 -0.00301 0.00000 -0.09351 -0.09298 2.28464 D38 -1.76082 0.00986 0.00000 0.22953 0.22998 -1.53084 D39 2.69188 0.00787 0.00000 0.20815 0.20806 2.89993 D40 0.05985 0.00545 0.00000 0.14834 0.14824 0.20810 D41 2.05620 0.00156 0.00000 0.04081 0.04112 2.09732 D42 0.22571 -0.00044 0.00000 0.01943 0.01920 0.24492 D43 -2.40631 -0.00286 0.00000 -0.04038 -0.04061 -2.44692 Item Value Threshold Converged? Maximum Force 0.047032 0.000450 NO RMS Force 0.006060 0.000300 NO Maximum Displacement 0.266923 0.001800 NO RMS Displacement 0.055758 0.001200 NO Predicted change in Energy=-1.732039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401136 1.236384 1.337061 2 1 0 -3.390763 1.340197 0.858070 3 6 0 -1.735681 2.410935 1.687713 4 1 0 -2.274877 3.367999 1.584585 5 6 0 -1.823879 0.010726 1.365884 6 1 0 -2.336514 -0.793195 0.813495 7 6 0 -0.381643 2.417437 1.972631 8 1 0 0.163756 3.369795 2.020110 9 6 0 0.335009 1.590326 0.111080 10 1 0 -0.070477 2.228420 -0.680103 11 1 0 1.309264 1.914569 0.510188 12 6 0 0.004571 0.256011 0.190614 13 1 0 0.634949 -0.352116 0.862270 14 1 0 -0.511072 -0.290356 -0.608790 15 1 0 0.094339 1.566765 2.481567 16 1 0 -1.179574 -0.331858 2.187016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104343 0.000000 3 C 1.394760 2.138710 0.000000 4 H 2.149649 2.425904 1.103331 0.000000 5 C 1.355099 2.116718 2.423295 3.394483 0.000000 6 H 2.097019 2.380082 3.375160 4.232483 1.101915 7 C 2.424291 3.384892 1.383705 2.153713 2.870618 8 H 3.405388 4.254905 2.153547 2.477220 3.957531 9 C 3.019071 3.808141 2.728906 3.484658 2.954736 10 H 3.238063 3.765530 2.900477 3.359588 3.489792 11 H 3.861440 4.747755 3.302217 4.014082 3.764760 12 C 2.839524 3.626189 3.148568 4.101647 2.187385 13 H 3.459273 4.366956 3.733055 4.777875 2.535965 14 H 3.112814 3.619807 3.751075 4.615784 2.390282 15 H 2.765219 3.851365 2.166057 3.108408 2.710270 16 H 2.161948 3.074284 2.842793 3.905324 1.098522 6 7 8 9 10 6 H 0.000000 7 C 3.933608 0.000000 8 H 5.003774 1.098499 0.000000 9 C 3.648505 2.159416 2.615384 0.000000 10 H 4.061516 2.677602 2.940876 1.094327 0.000000 11 H 4.551448 2.291459 2.389505 1.101633 1.849048 12 C 2.639979 2.827811 3.614976 1.376921 2.157354 13 H 3.004417 3.152267 3.926224 2.104123 3.087994 14 H 2.368117 3.743345 4.556667 2.184269 2.558015 15 H 3.776363 1.099644 1.862438 2.382790 3.234363 16 H 1.854158 2.870762 3.941399 3.209090 4.000686 11 12 13 14 15 11 H 0.000000 12 C 2.134284 0.000000 13 H 2.390925 1.103774 0.000000 14 H 3.070412 1.097019 1.865797 0.000000 15 H 2.341654 2.640947 2.568363 3.655917 0.000000 16 H 3.748666 2.394454 2.246743 2.874917 2.305294 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 1.311621 0.601475 -0.311685 2 1 0 1.930794 1.010534 -1.129528 3 6 0 1.254695 -0.786583 -0.187539 4 1 0 1.918422 -1.396048 -0.824216 5 6 0 0.505792 1.448870 0.373044 6 1 0 0.441311 2.483727 0.000044 7 6 0 0.269821 -1.405812 0.561605 8 1 0 0.104406 -2.487240 0.462355 9 6 0 -1.454280 -0.599770 -0.458615 10 1 0 -1.322567 -0.845498 -1.516832 11 1 0 -1.980386 -1.367774 0.130433 12 6 0 -1.512090 0.708148 -0.032095 13 1 0 -1.879961 0.858041 0.997721 14 1 0 -1.621867 1.563481 -0.710184 15 1 0 -0.115825 -0.944582 1.482345 16 1 0 0.272322 1.327398 1.439574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027974 3.7203730 2.3960037 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 141.6557729576 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993048 0.000046 0.001715 0.117698 Ang= 13.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119862457790 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0056 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 -0.013037646 0.012442819 -0.003393348 2 1 -0.000562063 0.001635813 -0.001564812 3 6 0.016086400 0.010633270 0.005388801 4 1 0.001330761 -0.000417979 -0.002539652 5 6 -0.001290204 -0.024610739 0.004881661 6 1 0.002676731 -0.003777309 0.001270874 7 6 -0.016509149 0.004071248 0.002487023 8 1 -0.000094883 -0.000352009 0.001166643 9 6 0.008815609 -0.013675212 -0.006275833 10 1 -0.005351049 0.003357343 0.003110004 11 1 -0.000201567 0.002981255 0.001314901 12 6 0.010748455 0.006691021 -0.002861837 13 1 -0.004446562 -0.004096340 -0.000874961 14 1 -0.004337736 0.002948543 0.002117990 15 1 0.001004225 -0.000355398 -0.001424395 16 1 0.005168678 0.002523673 -0.002803059 ------------------------------------------------------------------- Cartesian Forces: Max 0.024610739 RMS 0.006994530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024072969 RMS 0.003656685 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10954 -0.00250 0.00362 0.00853 0.00956 Eigenvalues --- 0.01339 0.01457 0.01971 0.02187 0.02504 Eigenvalues --- 0.02899 0.03200 0.03322 0.03810 0.04154 Eigenvalues --- 0.04339 0.04481 0.05536 0.05595 0.05930 Eigenvalues --- 0.06683 0.07032 0.08020 0.09626 0.09935 Eigenvalues --- 0.10231 0.13617 0.15922 0.32614 0.36952 Eigenvalues --- 0.37822 0.38599 0.38800 0.38943 0.39902 Eigenvalues --- 0.40509 0.41473 0.41945 0.43018 0.45754 Eigenvalues --- 0.49259 0.74874 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D41 1 -0.62890 -0.54272 0.20789 0.17302 0.15309 D10 D16 R14 D13 D39 1 0.14941 -0.14097 0.13329 -0.13101 -0.12246 RFO step: Lambda0=1.074510577D-03 Lambda=-1.03260392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.09198451 RMS(Int)= 0.00480778 Iteration 2 RMS(Cart)= 0.00577069 RMS(Int)= 0.00162677 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00162674 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08690 0.00134 0.00000 -0.00066 -0.00066 2.08624 R2 2.63571 0.01070 0.00000 0.00210 0.00352 2.63923 R3 2.56077 0.02407 0.00000 0.06101 0.06047 2.62124 R4 2.08499 -0.00078 0.00000 -0.00150 -0.00150 2.08349 R5 2.61482 -0.01158 0.00000 -0.00793 -0.00589 2.60893 R6 2.08232 0.00087 0.00000 -0.00490 -0.00490 2.07742 R7 4.13356 0.00205 0.00000 0.00163 0.00055 4.13411 R8 2.07591 0.00015 0.00000 -0.00438 -0.00438 2.07153 R9 2.07586 -0.00030 0.00000 0.00181 0.00181 2.07767 R10 4.08070 0.00526 0.00000 -0.19680 -0.19701 3.88370 R11 2.07803 0.00005 0.00000 0.00272 0.00272 2.08074 R12 2.06798 0.00169 0.00000 0.00206 0.00206 2.07003 R13 2.08178 0.00118 0.00000 0.00148 0.00148 2.08327 R14 2.60200 -0.00258 0.00000 0.01197 0.01105 2.61306 R15 2.08583 -0.00082 0.00000 -0.00526 -0.00526 2.08057 R16 2.07307 -0.00097 0.00000 -0.00225 -0.00225 2.07082 A1 2.04590 -0.00090 0.00000 0.00315 0.00414 2.05004 A2 2.06688 0.00137 0.00000 0.00968 0.01090 2.07779 A3 2.15686 -0.00064 0.00000 -0.01366 -0.01594 2.14092 A4 2.06442 -0.00066 0.00000 0.00062 0.00045 2.06487 A5 2.12070 0.00157 0.00000 -0.00388 -0.00354 2.11716 A6 2.08678 -0.00096 0.00000 0.00339 0.00313 2.08991 A7 2.03872 0.00259 0.00000 0.02009 0.02169 2.06042 A8 1.81649 -0.00581 0.00000 -0.05856 -0.06102 1.75547 A9 2.15055 0.00116 0.00000 -0.00176 -0.00588 2.14467 A10 1.77353 0.00131 0.00000 0.03255 0.03433 1.80786 A11 2.00430 -0.00106 0.00000 0.01278 0.01268 2.01698 A12 1.51709 -0.00146 0.00000 -0.04101 -0.04129 1.47580 A13 2.09304 -0.00101 0.00000 -0.00189 -0.00188 2.09116 A14 1.71676 -0.00026 0.00000 0.01874 0.01588 1.73264 A15 2.11208 0.00150 0.00000 -0.00157 -0.00206 2.11002 A16 1.77681 0.00107 0.00000 -0.01056 -0.00925 1.76756 A17 2.02168 -0.00028 0.00000 -0.01305 -0.01340 2.00828 A18 1.52981 -0.00126 0.00000 0.03789 0.03869 1.56850 A19 1.85141 -0.00647 0.00000 -0.13996 -0.14019 1.71122 A20 1.43886 -0.00078 0.00000 0.08548 0.08877 1.52763 A21 1.81495 0.00405 0.00000 0.04604 0.04181 1.85676 A22 2.00204 -0.00041 0.00000 0.02473 0.02853 2.03057 A23 2.11518 0.00071 0.00000 -0.00620 -0.00634 2.10884 A24 2.06750 0.00114 0.00000 -0.00893 -0.01267 2.05483 A25 1.91804 0.00250 0.00000 0.02576 0.02052 1.93856 A26 1.65958 -0.00356 0.00000 -0.02649 -0.02643 1.63315 A27 1.51354 -0.00252 0.00000 -0.03878 -0.03479 1.47875 A28 2.01750 0.00272 0.00000 0.02240 0.02405 2.04155 A29 2.15717 -0.00043 0.00000 -0.00973 -0.01052 2.14665 A30 2.02358 -0.00100 0.00000 0.00320 0.00202 2.02560 D1 0.12728 -0.00129 0.00000 -0.02716 -0.02685 0.10043 D2 -2.85267 -0.00080 0.00000 -0.02841 -0.02746 -2.88012 D3 3.08966 -0.00227 0.00000 -0.03152 -0.03134 3.05833 D4 0.10972 -0.00178 0.00000 -0.03277 -0.03194 0.07777 D5 0.10693 0.00091 0.00000 -0.03712 -0.03663 0.07030 D6 2.04525 -0.00002 0.00000 -0.02571 -0.02486 2.02039 D7 -2.56893 -0.00542 0.00000 -0.11695 -0.11721 -2.68614 D8 -2.85344 0.00212 0.00000 -0.03205 -0.03137 -2.88481 D9 -0.91511 0.00119 0.00000 -0.02064 -0.01960 -0.93471 D10 0.75389 -0.00421 0.00000 -0.11188 -0.11195 0.64194 D11 2.89817 0.00007 0.00000 0.05742 0.05649 2.95466 D12 0.99830 -0.00070 0.00000 0.05848 0.05786 1.05616 D13 -0.61256 0.00068 0.00000 0.00268 0.00279 -0.60977 D14 -0.07975 0.00053 0.00000 0.05642 0.05612 -0.02362 D15 -1.97962 -0.00024 0.00000 0.05748 0.05750 -1.92212 D16 2.69271 0.00114 0.00000 0.00169 0.00243 2.69514 D17 0.34522 0.00022 0.00000 0.16703 0.16609 0.51131 D18 2.43207 0.00235 0.00000 0.18739 0.18646 2.61852 D19 -1.83049 0.00124 0.00000 0.18839 0.18805 -1.64244 D20 2.47022 0.00133 0.00000 0.17972 0.17914 2.64937 D21 -1.72611 0.00345 0.00000 0.20008 0.19951 -1.52660 D22 0.29452 0.00235 0.00000 0.20109 0.20110 0.49562 D23 -1.81047 0.00000 0.00000 0.18567 0.18413 -1.62634 D24 0.27637 0.00212 0.00000 0.20603 0.20450 0.48087 D25 2.29700 0.00102 0.00000 0.20703 0.20609 2.50310 D26 0.95514 -0.00141 0.00000 0.02157 0.02235 0.97750 D27 2.93809 -0.00192 0.00000 0.07187 0.06855 3.00664 D28 -1.29367 -0.00099 0.00000 0.07986 0.08038 -1.21328 D29 -1.19300 -0.00058 0.00000 0.02041 0.02183 -1.17116 D30 0.78995 -0.00108 0.00000 0.07071 0.06803 0.85798 D31 2.84138 -0.00015 0.00000 0.07869 0.07986 2.92124 D32 3.06716 -0.00009 0.00000 0.02630 0.02787 3.09502 D33 -1.23308 -0.00059 0.00000 0.07661 0.07406 -1.15902 D34 0.81835 0.00034 0.00000 0.08459 0.08590 0.90424 D35 0.54570 -0.00259 0.00000 -0.14068 -0.14395 0.40176 D36 -1.30671 -0.00115 0.00000 -0.13537 -0.13678 -1.44348 D37 2.28464 -0.00420 0.00000 -0.17654 -0.17899 2.10565 D38 -1.53084 0.00218 0.00000 0.01015 0.00918 -1.52166 D39 2.89993 0.00362 0.00000 0.01546 0.01635 2.91628 D40 0.20810 0.00056 0.00000 -0.02571 -0.02587 0.18223 D41 2.09732 -0.00104 0.00000 -0.01872 -0.02082 2.07651 D42 0.24492 0.00040 0.00000 -0.01342 -0.01365 0.23127 D43 -2.44692 -0.00266 0.00000 -0.05459 -0.05586 -2.50278 Item Value Threshold Converged? Maximum Force 0.024073 0.000450 NO RMS Force 0.003657 0.000300 NO Maximum Displacement 0.324409 0.001800 NO RMS Displacement 0.092521 0.001200 NO Predicted change in Energy=-6.993105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405310 1.218858 1.318491 2 1 0 -3.393214 1.301113 0.832614 3 6 0 -1.730868 2.406228 1.611461 4 1 0 -2.252732 3.361229 1.434783 5 6 0 -1.803482 -0.027209 1.414193 6 1 0 -2.306153 -0.881956 0.939598 7 6 0 -0.387320 2.408441 1.929104 8 1 0 0.160241 3.360360 1.982343 9 6 0 0.365029 1.608792 0.191798 10 1 0 -0.060223 2.335958 -0.508433 11 1 0 1.371781 1.834572 0.580129 12 6 0 -0.033222 0.284838 0.167300 13 1 0 0.578978 -0.431405 0.736851 14 1 0 -0.648076 -0.138615 -0.634874 15 1 0 0.059830 1.580467 2.500857 16 1 0 -1.078988 -0.279630 2.197174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103991 0.000000 3 C 1.396622 2.142727 0.000000 4 H 2.150943 2.430512 1.102535 0.000000 5 C 1.387098 2.151726 2.442500 3.418152 0.000000 6 H 2.137010 2.441094 3.405071 4.272316 1.099323 7 C 2.420794 3.385833 1.380588 2.152190 2.864095 8 H 3.407167 4.264905 2.150398 2.474320 3.956593 9 C 3.016002 3.824880 2.654078 3.386550 2.978790 10 H 3.175689 3.738735 2.699989 3.103927 3.509986 11 H 3.897525 4.801406 3.319166 4.024700 3.774147 12 C 2.797219 3.572814 3.076995 3.999615 2.187678 13 H 3.459429 4.334639 3.761980 4.784324 2.509638 14 H 2.957404 3.429595 3.562960 4.371191 2.355005 15 H 2.757838 3.845073 2.163216 3.107341 2.690240 16 H 2.185562 3.117117 2.825215 3.900611 1.096206 6 7 8 9 10 6 H 0.000000 7 C 3.935448 0.000000 8 H 5.016738 1.099458 0.000000 9 C 3.728035 2.055164 2.513162 0.000000 10 H 4.182818 2.460454 2.702215 1.095415 0.000000 11 H 4.586495 2.289867 2.400430 1.102418 1.867349 12 C 2.669095 2.781910 3.576401 1.382771 2.159731 13 H 2.927128 3.227990 4.012988 2.122559 3.101227 14 H 2.404316 3.623461 4.443650 2.182475 2.546580 15 H 3.754854 1.101083 1.856598 2.329314 3.104996 16 H 1.857479 2.788546 3.851151 3.110121 3.898653 11 12 13 14 15 11 H 0.000000 12 C 2.132166 0.000000 13 H 2.405774 1.100991 0.000000 14 H 3.074007 1.095829 1.863603 0.000000 15 H 2.339867 2.670730 2.725594 3.645433 0.000000 16 H 3.618141 2.352156 2.214595 2.868112 2.202065 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 1.418682 0.285760 -0.306972 2 1 0 2.123953 0.535339 -1.118821 3 6 0 1.002866 -1.043312 -0.201050 4 1 0 1.467966 -1.791107 -0.864427 5 6 0 0.828568 1.314441 0.412487 6 1 0 1.035504 2.348184 0.100937 7 6 0 -0.089377 -1.394163 0.567019 8 1 0 -0.503377 -2.410268 0.496714 9 6 0 -1.537989 -0.302368 -0.399009 10 1 0 -1.390187 -0.708323 -1.405631 11 1 0 -2.280167 -0.818044 0.232321 12 6 0 -1.272470 1.026698 -0.124898 13 1 0 -1.643187 1.422706 0.833188 14 1 0 -1.069355 1.768049 -0.905913 15 1 0 -0.316339 -0.861747 1.503718 16 1 0 0.473511 1.192875 1.442449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3970417 3.8361789 2.4395046 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 142.1477482767 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993034 0.010474 0.006823 0.117165 Ang= 13.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115422837521 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.003586111 -0.006955985 -0.000222360 2 1 0.000339112 -0.000669914 0.000759880 3 6 -0.005639320 -0.001181806 0.000671096 4 1 0.000764200 -0.000313088 -0.001379388 5 6 -0.002702592 0.010632537 -0.003392394 6 1 0.001762815 -0.001387384 0.000987231 7 6 0.002628554 0.000907762 0.000681678 8 1 -0.000279161 0.000502655 0.001331015 9 6 0.001980200 -0.004274612 0.002482794 10 1 -0.000233223 0.001394418 -0.001429961 11 1 0.001254230 0.002594383 -0.001749303 12 6 -0.001130196 -0.001588869 0.000226264 13 1 -0.001788942 -0.002928076 -0.001600726 14 1 -0.000870566 0.001808310 -0.000910074 15 1 0.000028785 0.000143490 0.001981748 16 1 0.000299993 0.001316179 0.001562499 ------------------------------------------------------------------- Cartesian Forces: Max 0.010632537 RMS 0.002589497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008994101 RMS 0.001463514 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11004 -0.00329 0.00439 0.00868 0.01150 Eigenvalues --- 0.01366 0.01547 0.01912 0.02240 0.02497 Eigenvalues --- 0.02906 0.03163 0.03331 0.03791 0.04148 Eigenvalues --- 0.04327 0.04538 0.05492 0.05622 0.05877 Eigenvalues --- 0.06647 0.06998 0.07947 0.09577 0.09919 Eigenvalues --- 0.10221 0.13577 0.15868 0.32619 0.36918 Eigenvalues --- 0.37801 0.38597 0.38801 0.38928 0.40012 Eigenvalues --- 0.40514 0.41511 0.41942 0.43020 0.45736 Eigenvalues --- 0.49896 0.74816 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D41 1 0.63443 0.54128 -0.20438 -0.16879 -0.14605 D10 D16 R14 D13 A20 1 -0.14583 0.14054 -0.13451 0.13205 -0.12923 RFO step: Lambda0=4.019008083D-06 Lambda=-5.57952290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09415397 RMS(Int)= 0.00914552 Iteration 2 RMS(Cart)= 0.00953788 RMS(Int)= 0.00159529 Iteration 3 RMS(Cart)= 0.00007501 RMS(Int)= 0.00159382 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00159382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08624 -0.00069 0.00000 -0.00372 -0.00372 2.08252 R2 2.63923 -0.00173 0.00000 -0.00158 -0.00089 2.63834 R3 2.62124 -0.00899 0.00000 -0.01414 -0.01487 2.60637 R4 2.08349 -0.00041 0.00000 -0.00248 -0.00248 2.08101 R5 2.60893 0.00344 0.00000 0.04317 0.04462 2.65356 R6 2.07742 -0.00015 0.00000 -0.00040 -0.00040 2.07702 R7 4.13411 -0.00180 0.00000 -0.10009 -0.10101 4.03311 R8 2.07153 0.00101 0.00000 0.00572 0.00572 2.07725 R9 2.07767 0.00036 0.00000 0.00188 0.00188 2.07955 R10 3.88370 0.00355 0.00000 0.09478 0.09510 3.97880 R11 2.08074 0.00093 0.00000 0.00221 0.00221 2.08296 R12 2.07003 0.00193 0.00000 0.01052 0.01052 2.08055 R13 2.08327 0.00106 0.00000 -0.00528 -0.00528 2.07798 R14 2.61306 0.00154 0.00000 0.01756 0.01703 2.63009 R15 2.08057 0.00008 0.00000 -0.00282 -0.00282 2.07775 R16 2.07082 0.00046 0.00000 0.00374 0.00374 2.07456 A1 2.05004 0.00026 0.00000 0.02494 0.02554 2.07558 A2 2.07779 -0.00121 0.00000 0.00500 0.00575 2.08354 A3 2.14092 0.00097 0.00000 -0.02673 -0.02841 2.11251 A4 2.06487 0.00025 0.00000 -0.00487 -0.00545 2.05942 A5 2.11716 -0.00040 0.00000 0.01451 0.01475 2.13190 A6 2.08991 0.00010 0.00000 -0.01426 -0.01453 2.07538 A7 2.06042 -0.00022 0.00000 0.01876 0.01964 2.08006 A8 1.75547 0.00220 0.00000 -0.01378 -0.01856 1.73691 A9 2.14467 0.00020 0.00000 -0.01163 -0.01182 2.13285 A10 1.80786 -0.00182 0.00000 -0.01239 -0.00932 1.79854 A11 2.01698 -0.00018 0.00000 -0.01193 -0.01211 2.00487 A12 1.47580 0.00005 0.00000 0.03649 0.03726 1.51306 A13 2.09116 0.00023 0.00000 -0.01712 -0.01719 2.07397 A14 1.73264 -0.00140 0.00000 -0.03194 -0.03318 1.69946 A15 2.11002 -0.00039 0.00000 0.00911 0.00986 2.11988 A16 1.76756 0.00118 0.00000 0.04016 0.04160 1.80915 A17 2.00828 -0.00038 0.00000 -0.01251 -0.01424 1.99404 A18 1.56850 0.00163 0.00000 0.04682 0.04601 1.61451 A19 1.71122 0.00036 0.00000 0.03765 0.03947 1.75069 A20 1.52763 0.00023 0.00000 0.04121 0.04251 1.57014 A21 1.85676 -0.00020 0.00000 0.02555 0.01910 1.87586 A22 2.03057 -0.00115 0.00000 0.06706 0.06431 2.09488 A23 2.10884 -0.00099 0.00000 -0.14554 -0.14456 1.96428 A24 2.05483 0.00199 0.00000 0.04265 0.04073 2.09555 A25 1.93856 -0.00128 0.00000 0.02102 0.01461 1.95317 A26 1.63315 -0.00006 0.00000 -0.05779 -0.05565 1.57750 A27 1.47875 0.00054 0.00000 0.05021 0.05449 1.53324 A28 2.04155 0.00143 0.00000 0.02866 0.02946 2.07101 A29 2.14665 -0.00053 0.00000 -0.03792 -0.03871 2.10794 A30 2.02560 -0.00065 0.00000 0.00224 0.00284 2.02844 D1 0.10043 -0.00105 0.00000 -0.07839 -0.07852 0.02191 D2 -2.88012 -0.00069 0.00000 -0.04419 -0.04321 -2.92334 D3 3.05833 -0.00108 0.00000 -0.05733 -0.05865 2.99968 D4 0.07777 -0.00072 0.00000 -0.02313 -0.02334 0.05443 D5 0.07030 -0.00013 0.00000 -0.05011 -0.04952 0.02078 D6 2.02039 -0.00099 0.00000 -0.06624 -0.06502 1.95537 D7 -2.68614 0.00053 0.00000 -0.03337 -0.03442 -2.72056 D8 -2.88481 -0.00025 0.00000 -0.07342 -0.07145 -2.95625 D9 -0.93471 -0.00111 0.00000 -0.08955 -0.08695 -1.02166 D10 0.64194 0.00041 0.00000 -0.05668 -0.05635 0.58559 D11 2.95466 0.00061 0.00000 0.02623 0.02495 2.97961 D12 1.05616 0.00002 0.00000 0.00504 0.00257 1.05873 D13 -0.60977 -0.00096 0.00000 -0.03281 -0.03350 -0.64326 D14 -0.02362 0.00096 0.00000 0.06001 0.05971 0.03609 D15 -1.92212 0.00038 0.00000 0.03882 0.03733 -1.88479 D16 2.69514 -0.00061 0.00000 0.00097 0.00126 2.69640 D17 0.51131 0.00101 0.00000 0.20923 0.20941 0.72072 D18 2.61852 0.00218 0.00000 0.21943 0.21944 2.83796 D19 -1.64244 0.00155 0.00000 0.22710 0.22573 -1.41671 D20 2.64937 0.00098 0.00000 0.21953 0.22009 2.86946 D21 -1.52660 0.00215 0.00000 0.22973 0.23011 -1.29649 D22 0.49562 0.00152 0.00000 0.23741 0.23641 0.73203 D23 -1.62634 0.00079 0.00000 0.21528 0.21581 -1.41054 D24 0.48087 0.00196 0.00000 0.22548 0.22583 0.70670 D25 2.50310 0.00133 0.00000 0.23315 0.23212 2.73522 D26 0.97750 0.00038 0.00000 0.00627 0.00515 0.98265 D27 3.00664 -0.00075 0.00000 0.08044 0.08025 3.08690 D28 -1.21328 0.00138 0.00000 0.14071 0.14056 -1.07272 D29 -1.17116 0.00023 0.00000 0.02255 0.02228 -1.14888 D30 0.85798 -0.00089 0.00000 0.09672 0.09738 0.95536 D31 2.92124 0.00124 0.00000 0.15699 0.15769 3.07893 D32 3.09502 0.00016 0.00000 0.02134 0.01988 3.11490 D33 -1.15902 -0.00097 0.00000 0.09551 0.09498 -1.06404 D34 0.90424 0.00117 0.00000 0.15578 0.15529 1.05953 D35 0.40176 -0.00006 0.00000 -0.17757 -0.17910 0.22265 D36 -1.44348 0.00006 0.00000 -0.13449 -0.13473 -1.57821 D37 2.10565 -0.00051 0.00000 -0.11631 -0.11859 1.98706 D38 -1.52166 0.00016 0.00000 -0.16725 -0.16685 -1.68851 D39 2.91628 0.00028 0.00000 -0.12416 -0.12248 2.79381 D40 0.18223 -0.00030 0.00000 -0.10598 -0.10634 0.07589 D41 2.07651 0.00080 0.00000 -0.09959 -0.10055 1.97596 D42 0.23127 0.00092 0.00000 -0.05651 -0.05618 0.17509 D43 -2.50278 0.00035 0.00000 -0.03833 -0.04004 -2.54282 Item Value Threshold Converged? Maximum Force 0.008994 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.343202 0.001800 NO RMS Displacement 0.099033 0.001200 NO Predicted change in Energy=-4.916312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393465 1.192833 1.298631 2 1 0 -3.377667 1.225220 0.803910 3 6 0 -1.744967 2.394122 1.591195 4 1 0 -2.256826 3.334217 1.332516 5 6 0 -1.746941 -0.017203 1.440397 6 1 0 -2.216932 -0.926116 1.039110 7 6 0 -0.396062 2.439982 1.978669 8 1 0 0.103574 3.418115 2.046573 9 6 0 0.415595 1.587278 0.233048 10 1 0 0.016323 2.276606 -0.526930 11 1 0 1.429217 1.735988 0.632580 12 6 0 -0.105505 0.302208 0.114277 13 1 0 0.440122 -0.532905 0.576639 14 1 0 -0.777811 0.043000 -0.713972 15 1 0 0.044445 1.660962 2.622131 16 1 0 -0.996829 -0.192263 2.224616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102022 0.000000 3 C 1.396152 2.156817 0.000000 4 H 2.146006 2.446135 1.101224 0.000000 5 C 1.379231 2.146624 2.416036 3.391701 0.000000 6 H 2.142069 2.455783 3.398754 4.270611 1.099112 7 C 2.451010 3.427196 1.404202 2.163241 2.855235 8 H 3.427317 4.297912 2.161720 2.467470 3.948831 9 C 3.030161 3.853026 2.676488 3.376753 2.951036 10 H 3.211592 3.794169 2.757247 3.121425 3.498720 11 H 3.918104 4.836979 3.380462 4.078132 3.716749 12 C 2.725926 3.469091 3.040596 3.912207 2.134228 13 H 3.395388 4.209296 3.790966 4.774884 2.407337 14 H 2.825425 3.234326 3.431758 4.148218 2.363079 15 H 2.813220 3.899571 2.191426 3.123898 2.724298 16 H 2.174059 3.113849 2.765921 3.849610 1.099234 6 7 8 9 10 6 H 0.000000 7 C 3.940680 0.000000 8 H 5.027134 1.100451 0.000000 9 C 3.727880 2.105489 2.595803 0.000000 10 H 4.206821 2.544559 2.816660 1.100980 0.000000 11 H 4.532821 2.374701 2.566370 1.099622 1.906043 12 C 2.611939 2.851395 3.672377 1.391782 2.079480 13 H 2.725515 3.391600 4.229011 2.147984 3.048085 14 H 2.466486 3.625130 4.448466 2.169300 2.377947 15 H 3.783221 1.102253 1.849959 2.418863 3.208800 16 H 1.852733 2.711111 3.778547 3.021267 3.833119 11 12 13 14 15 11 H 0.000000 12 C 2.163268 0.000000 13 H 2.475745 1.099500 0.000000 14 H 3.090369 1.097808 1.865664 0.000000 15 H 2.425187 2.856226 3.025500 3.797827 0.000000 16 H 3.484025 2.343606 2.212848 2.956116 2.162571 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 1.371313 0.417648 -0.318034 2 1 0 2.035642 0.784786 -1.116988 3 6 0 1.072189 -0.944914 -0.261559 4 1 0 1.532782 -1.606781 -1.011545 5 6 0 0.705849 1.325444 0.479049 6 1 0 0.835103 2.400414 0.289895 7 6 0 0.045973 -1.451533 0.552075 8 1 0 -0.246749 -2.506583 0.441738 9 6 0 -1.546866 -0.398328 -0.334889 10 1 0 -1.437118 -0.720351 -1.381987 11 1 0 -2.256316 -0.914423 0.328057 12 6 0 -1.295730 0.960055 -0.165235 13 1 0 -1.684199 1.459902 0.733733 14 1 0 -1.091524 1.605759 -1.029266 15 1 0 -0.162677 -1.025492 1.547021 16 1 0 0.358680 1.072543 1.490894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3322652 3.8581946 2.4557392 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 142.0182734782 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999267 -0.013619 -0.005078 -0.035428 Ang= -4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115300793640 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 0.003318958 0.007862805 0.003520131 2 1 -0.000012553 0.000942101 0.000499711 3 6 0.014588596 -0.000359433 0.002774963 4 1 0.000456884 0.000596373 0.000454121 5 6 0.005319068 -0.003861810 -0.002914249 6 1 0.001180168 -0.000833170 -0.000096731 7 6 -0.018113939 -0.002993700 -0.010979079 8 1 0.000053748 -0.001322169 -0.001801837 9 6 -0.009864522 -0.008484174 -0.000022620 10 1 0.005278134 0.010109032 0.005892511 11 1 -0.002345058 0.002936485 -0.000835808 12 6 0.001646105 -0.003319750 0.007684526 13 1 0.000226865 -0.002079026 -0.002167596 14 1 0.000579234 0.000376873 -0.000887079 15 1 -0.001180237 -0.000317172 -0.003277975 16 1 -0.001131449 0.000746734 0.002157012 ------------------------------------------------------------------- Cartesian Forces: Max 0.018113939 RMS 0.005153756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020695109 RMS 0.003342163 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11014 -0.00815 0.00434 0.00848 0.01363 Eigenvalues --- 0.01474 0.01752 0.02194 0.02478 0.02596 Eigenvalues --- 0.02925 0.03290 0.03415 0.03813 0.04220 Eigenvalues --- 0.04362 0.04540 0.05550 0.05878 0.05956 Eigenvalues --- 0.06672 0.07096 0.07960 0.09610 0.09903 Eigenvalues --- 0.10236 0.13542 0.15833 0.32885 0.36911 Eigenvalues --- 0.37770 0.38598 0.38801 0.38915 0.40034 Eigenvalues --- 0.40514 0.41512 0.41947 0.43048 0.45738 Eigenvalues --- 0.50156 0.74604 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D10 1 -0.63225 -0.54405 0.19912 0.16457 0.14126 D16 R14 A20 D41 D13 1 -0.14088 0.13643 0.13512 0.13472 -0.13433 RFO step: Lambda0=2.186366865D-04 Lambda=-1.50450988D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.07490326 RMS(Int)= 0.00537208 Iteration 2 RMS(Cart)= 0.00546886 RMS(Int)= 0.00089132 Iteration 3 RMS(Cart)= 0.00002262 RMS(Int)= 0.00089104 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00089104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08252 -0.00019 0.00000 0.00025 0.00025 2.08276 R2 2.63834 -0.00524 0.00000 0.00155 0.00171 2.64006 R3 2.60637 0.00570 0.00000 -0.01006 -0.01025 2.59611 R4 2.08101 0.00019 0.00000 0.00129 0.00129 2.08230 R5 2.65356 -0.02070 0.00000 -0.05451 -0.05415 2.59941 R6 2.07702 0.00022 0.00000 -0.00018 -0.00018 2.07684 R7 4.03311 -0.00328 0.00000 0.06959 0.06906 4.10217 R8 2.07725 0.00065 0.00000 0.00406 0.00406 2.08131 R9 2.07955 -0.00126 0.00000 -0.00087 -0.00087 2.07868 R10 3.97880 -0.00897 0.00000 -0.06265 -0.06223 3.91657 R11 2.08296 -0.00216 0.00000 -0.00203 -0.00203 2.08092 R12 2.08055 0.00035 0.00000 -0.00197 -0.00197 2.07858 R13 2.07798 -0.00207 0.00000 0.00405 0.00405 2.08203 R14 2.63009 -0.00004 0.00000 -0.02258 -0.02271 2.60737 R15 2.07775 0.00078 0.00000 0.00031 0.00031 2.07806 R16 2.07456 0.00023 0.00000 0.00247 0.00247 2.07702 A1 2.07558 -0.00167 0.00000 -0.00832 -0.00752 2.06805 A2 2.08354 0.00037 0.00000 0.01027 0.01117 2.09470 A3 2.11251 0.00132 0.00000 -0.00249 -0.00420 2.10831 A4 2.05942 0.00226 0.00000 0.02092 0.02155 2.08097 A5 2.13190 -0.00279 0.00000 -0.04467 -0.04580 2.08610 A6 2.07538 0.00057 0.00000 0.02253 0.02301 2.09839 A7 2.08006 0.00150 0.00000 0.02273 0.02299 2.10305 A8 1.73691 -0.00037 0.00000 -0.01215 -0.01325 1.72366 A9 2.13285 -0.00161 0.00000 0.00334 0.00290 2.13575 A10 1.79854 -0.00102 0.00000 -0.02964 -0.02877 1.76977 A11 2.00487 -0.00016 0.00000 -0.01716 -0.01721 1.98766 A12 1.51306 0.00186 0.00000 0.01641 0.01672 1.52978 A13 2.07397 -0.00071 0.00000 0.02269 0.02318 2.09714 A14 1.69946 0.00478 0.00000 0.02091 0.02062 1.72009 A15 2.11988 -0.00024 0.00000 -0.01580 -0.01597 2.10391 A16 1.80915 -0.00295 0.00000 -0.02376 -0.02412 1.78503 A17 1.99404 0.00127 0.00000 -0.00134 -0.00166 1.99239 A18 1.61451 -0.00280 0.00000 -0.01314 -0.01273 1.60179 A19 1.75069 -0.00767 0.00000 -0.13531 -0.13760 1.61309 A20 1.57014 0.00040 0.00000 0.00490 0.00621 1.57635 A21 1.87586 0.00194 0.00000 0.04562 0.04467 1.92054 A22 2.09488 -0.00463 0.00000 -0.08752 -0.09105 2.00383 A23 1.96428 0.00876 0.00000 0.17518 0.17660 2.14088 A24 2.09555 -0.00192 0.00000 -0.05484 -0.05462 2.04094 A25 1.95317 -0.00489 0.00000 -0.06574 -0.06727 1.88590 A26 1.57750 0.00124 0.00000 0.02741 0.02811 1.60561 A27 1.53324 0.00364 0.00000 0.03183 0.03213 1.56537 A28 2.07101 0.00182 0.00000 0.01256 0.01349 2.08450 A29 2.10794 -0.00103 0.00000 -0.00997 -0.01005 2.09790 A30 2.02844 -0.00076 0.00000 0.00152 0.00076 2.02920 D1 0.02191 0.00001 0.00000 -0.01936 -0.01907 0.00284 D2 -2.92334 -0.00036 0.00000 -0.01505 -0.01474 -2.93807 D3 2.99968 0.00020 0.00000 -0.02220 -0.02187 2.97781 D4 0.05443 -0.00017 0.00000 -0.01790 -0.01754 0.03689 D5 0.02078 0.00019 0.00000 -0.00628 -0.00593 0.01485 D6 1.95537 -0.00070 0.00000 -0.04129 -0.04100 1.91437 D7 -2.72056 0.00098 0.00000 -0.02873 -0.02890 -2.74947 D8 -2.95625 0.00018 0.00000 -0.00170 -0.00134 -2.95759 D9 -1.02166 -0.00071 0.00000 -0.03671 -0.03641 -1.05807 D10 0.58559 0.00098 0.00000 -0.02415 -0.02431 0.56128 D11 2.97961 -0.00009 0.00000 0.02488 0.02508 3.00469 D12 1.05873 0.00064 0.00000 0.03224 0.03245 1.09118 D13 -0.64326 0.00100 0.00000 0.03797 0.03818 -0.60508 D14 0.03609 -0.00064 0.00000 0.02949 0.02972 0.06581 D15 -1.88479 0.00009 0.00000 0.03685 0.03709 -1.84770 D16 2.69640 0.00045 0.00000 0.04257 0.04282 2.73922 D17 0.72072 -0.00149 0.00000 0.09646 0.09547 0.81619 D18 2.83796 -0.00012 0.00000 0.10679 0.10588 2.94384 D19 -1.41671 -0.00096 0.00000 0.10690 0.10666 -1.31005 D20 2.86946 -0.00036 0.00000 0.10603 0.10573 2.97518 D21 -1.29649 0.00101 0.00000 0.11635 0.11614 -1.18035 D22 0.73203 0.00016 0.00000 0.11646 0.11692 0.84895 D23 -1.41054 -0.00014 0.00000 0.09087 0.09044 -1.32010 D24 0.70670 0.00123 0.00000 0.10119 0.10085 0.80755 D25 2.73522 0.00038 0.00000 0.10130 0.10163 2.83685 D26 0.98265 0.00381 0.00000 0.16069 0.15874 1.14139 D27 3.08690 -0.00166 0.00000 0.05785 0.05900 -3.13729 D28 -1.07272 -0.00319 0.00000 0.01002 0.01172 -1.06100 D29 -1.14888 0.00372 0.00000 0.13589 0.13394 -1.01494 D30 0.95536 -0.00175 0.00000 0.03305 0.03421 0.98957 D31 3.07893 -0.00328 0.00000 -0.01478 -0.01307 3.06586 D32 3.11490 0.00369 0.00000 0.14504 0.14278 -3.02550 D33 -1.06404 -0.00177 0.00000 0.04220 0.04304 -1.02100 D34 1.05953 -0.00330 0.00000 -0.00563 -0.00424 1.05529 D35 0.22265 -0.00291 0.00000 -0.08656 -0.08577 0.13689 D36 -1.57821 -0.00225 0.00000 -0.08485 -0.08362 -1.66183 D37 1.98706 -0.00216 0.00000 -0.09623 -0.09522 1.89184 D38 -1.68851 0.00090 0.00000 -0.03570 -0.03680 -1.72531 D39 2.79381 0.00156 0.00000 -0.03399 -0.03465 2.75916 D40 0.07589 0.00165 0.00000 -0.04537 -0.04625 0.02964 D41 1.97596 -0.00199 0.00000 -0.07444 -0.07510 1.90085 D42 0.17509 -0.00133 0.00000 -0.07272 -0.07295 0.10213 D43 -2.54282 -0.00124 0.00000 -0.08410 -0.08456 -2.62738 Item Value Threshold Converged? Maximum Force 0.020695 0.000450 NO RMS Force 0.003342 0.000300 NO Maximum Displacement 0.268940 0.001800 NO RMS Displacement 0.075954 0.001200 NO Predicted change in Energy=-8.144812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388236 1.187489 1.310653 2 1 0 -3.373823 1.193646 0.817380 3 6 0 -1.756308 2.409799 1.552306 4 1 0 -2.256443 3.343461 1.248432 5 6 0 -1.720630 0.001439 1.497541 6 1 0 -2.155388 -0.944700 1.145917 7 6 0 -0.436734 2.425645 1.940386 8 1 0 0.107805 3.378958 2.008616 9 6 0 0.392814 1.564534 0.247509 10 1 0 0.104058 2.417121 -0.384614 11 1 0 1.397213 1.639378 0.694123 12 6 0 -0.116867 0.295494 0.064457 13 1 0 0.439076 -0.571051 0.450831 14 1 0 -0.820935 0.095414 -0.755486 15 1 0 -0.033363 1.629156 2.584969 16 1 0 -0.945968 -0.123742 2.270370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102151 0.000000 3 C 1.397058 2.153020 0.000000 4 H 2.160892 2.460904 1.101907 0.000000 5 C 1.373805 2.148726 2.409246 3.393856 0.000000 6 H 2.151183 2.482951 3.402511 4.290577 1.099015 7 C 2.395403 3.377196 1.375549 2.152331 2.778718 8 H 3.394099 4.279762 2.149978 2.483708 3.874533 9 C 3.001113 3.827515 2.652489 3.344397 2.910755 10 H 3.255373 3.877801 2.685643 3.016108 3.564760 11 H 3.861857 4.793397 3.357786 4.069442 3.612378 12 C 2.740032 3.461406 3.061331 3.907644 2.170773 13 H 3.438815 4.217430 3.862438 4.819273 2.467322 14 H 2.813892 3.193314 3.399589 4.077521 2.427841 15 H 2.713738 3.804301 2.155072 3.109221 2.584343 16 H 2.172676 3.121085 2.755195 3.844893 1.101379 6 7 8 9 10 6 H 0.000000 7 C 3.865770 0.000000 8 H 4.955836 1.099992 0.000000 9 C 3.687374 2.072558 2.544575 0.000000 10 H 4.330065 2.387080 2.579281 1.099938 0.000000 11 H 4.416170 2.352605 2.533102 1.101764 1.854941 12 C 2.619772 2.856391 3.652120 1.379763 2.179856 13 H 2.711827 3.459192 4.258991 2.145741 3.120797 14 H 2.545179 3.584036 4.391409 2.153486 2.526555 15 H 3.632987 1.101177 1.847679 2.376872 3.075417 16 H 1.844198 2.620608 3.667133 2.955433 3.821973 11 12 13 14 15 11 H 0.000000 12 C 2.120128 0.000000 13 H 2.421408 1.099663 0.000000 14 H 3.066818 1.099113 1.867352 0.000000 15 H 2.371066 2.852825 3.101396 3.759158 0.000000 16 H 3.329211 2.393579 2.330055 3.036357 2.001118 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 1.293650 0.597219 -0.319010 2 1 0 1.890870 1.057846 -1.122682 3 6 0 1.188644 -0.795376 -0.281289 4 1 0 1.704048 -1.394845 -1.048879 5 6 0 0.517161 1.383523 0.497159 6 1 0 0.474473 2.471427 0.347236 7 6 0 0.265838 -1.383256 0.552354 8 1 0 0.083310 -2.466643 0.498139 9 6 0 -1.456833 -0.603190 -0.295817 10 1 0 -1.296055 -1.148432 -1.237477 11 1 0 -2.071358 -1.135681 0.447619 12 6 0 -1.438876 0.774403 -0.220580 13 1 0 -1.944938 1.276505 0.616709 14 1 0 -1.286579 1.375729 -1.127918 15 1 0 0.028799 -0.934707 1.529701 16 1 0 0.199924 1.058868 1.500651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4302542 3.8614837 2.4938872 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 142.5192166510 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.008712 -0.001704 -0.070852 Ang= 8.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113157645108 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0053 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 -0.006693542 0.001225820 -0.001049518 2 1 -0.000030057 -0.000223733 0.000253495 3 6 -0.006318651 0.002294547 -0.003310402 4 1 -0.000402286 -0.000727246 0.000775138 5 6 0.002927562 -0.009315683 -0.001666321 6 1 -0.000443773 0.000339624 -0.000444751 7 6 0.007673633 0.006345572 0.007226595 8 1 0.000351919 0.000003718 -0.001153611 9 6 0.009146092 -0.000709232 0.000933237 10 1 -0.001384394 -0.002703563 -0.001206915 11 1 0.001412299 0.003226393 0.001078542 12 6 -0.005148560 0.001353735 -0.001878806 13 1 -0.001874953 -0.000541239 -0.000237916 14 1 -0.000723265 -0.001064292 0.001538661 15 1 0.002081479 -0.000033523 -0.000092258 16 1 -0.000573503 0.000529103 -0.000765169 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315683 RMS 0.003262801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011742928 RMS 0.002230278 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11006 -0.00498 0.00592 0.00849 0.01361 Eigenvalues --- 0.01463 0.01769 0.02205 0.02484 0.02876 Eigenvalues --- 0.02972 0.03325 0.03617 0.04065 0.04335 Eigenvalues --- 0.04451 0.05101 0.05548 0.05890 0.06534 Eigenvalues --- 0.06720 0.07434 0.07991 0.09523 0.09879 Eigenvalues --- 0.10224 0.13529 0.15807 0.34357 0.36892 Eigenvalues --- 0.37768 0.38604 0.38804 0.38899 0.40034 Eigenvalues --- 0.40530 0.41510 0.41957 0.43188 0.45687 Eigenvalues --- 0.50472 0.74948 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 -0.62909 -0.54752 0.20354 0.16679 -0.14383 D10 A20 D41 D13 R14 1 0.14224 0.14139 0.13666 -0.13603 0.13559 RFO step: Lambda0=3.539786042D-06 Lambda=-6.08321357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08819825 RMS(Int)= 0.00428456 Iteration 2 RMS(Cart)= 0.00495780 RMS(Int)= 0.00163237 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00163235 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08276 -0.00009 0.00000 -0.00120 -0.00120 2.08156 R2 2.64006 0.00663 0.00000 0.00879 0.00849 2.64855 R3 2.59611 0.00633 0.00000 0.01884 0.01762 2.61374 R4 2.08230 -0.00065 0.00000 -0.00153 -0.00153 2.08077 R5 2.59941 0.01174 0.00000 0.04314 0.04403 2.64344 R6 2.07684 0.00003 0.00000 -0.00278 -0.00278 2.07406 R7 4.10217 -0.00105 0.00000 0.00470 0.00595 4.10812 R8 2.08131 -0.00100 0.00000 -0.00261 -0.00261 2.07870 R9 2.07868 0.00011 0.00000 -0.00345 -0.00345 2.07524 R10 3.91657 0.00346 0.00000 -0.02079 -0.02185 3.89472 R11 2.08092 0.00073 0.00000 -0.00187 -0.00187 2.07906 R12 2.07858 -0.00104 0.00000 -0.00195 -0.00195 2.07664 R13 2.08203 0.00194 0.00000 -0.00019 -0.00019 2.08185 R14 2.60737 0.00583 0.00000 0.01323 0.01345 2.62082 R15 2.07806 -0.00060 0.00000 -0.00284 -0.00284 2.07522 R16 2.07702 -0.00049 0.00000 -0.00090 -0.00090 2.07612 A1 2.06805 -0.00025 0.00000 -0.00488 -0.00437 2.06368 A2 2.09470 -0.00047 0.00000 -0.00415 -0.00371 2.09099 A3 2.10831 0.00058 0.00000 0.00608 0.00469 2.11300 A4 2.08097 -0.00201 0.00000 -0.01697 -0.01792 2.06305 A5 2.08610 0.00262 0.00000 0.03595 0.03678 2.12288 A6 2.09839 -0.00067 0.00000 -0.01700 -0.01721 2.08118 A7 2.10305 -0.00002 0.00000 0.00796 0.00837 2.11142 A8 1.72366 -0.00102 0.00000 -0.01036 -0.01237 1.71128 A9 2.13575 -0.00023 0.00000 -0.01971 -0.01990 2.11586 A10 1.76977 0.00160 0.00000 -0.00383 -0.00229 1.76748 A11 1.98766 0.00039 0.00000 0.01550 0.01544 2.00310 A12 1.52978 -0.00088 0.00000 0.00309 0.00293 1.53271 A13 2.09714 0.00092 0.00000 -0.00174 -0.00280 2.09434 A14 1.72009 -0.00197 0.00000 0.05562 0.05155 1.77164 A15 2.10391 0.00038 0.00000 0.01432 0.01699 2.12089 A16 1.78503 0.00113 0.00000 -0.01663 -0.01294 1.77209 A17 1.99239 -0.00047 0.00000 0.00469 0.00285 1.99523 A18 1.60179 -0.00100 0.00000 -0.08240 -0.08335 1.51844 A19 1.61309 0.00187 0.00000 0.05497 0.05638 1.66947 A20 1.57635 -0.00155 0.00000 -0.01344 -0.00958 1.56677 A21 1.92054 -0.00027 0.00000 -0.00688 -0.01290 1.90764 A22 2.00383 -0.00002 0.00000 0.01875 0.01825 2.02208 A23 2.14088 -0.00426 0.00000 -0.07345 -0.07124 2.06964 A24 2.04094 0.00431 0.00000 0.04133 0.04018 2.08112 A25 1.88590 0.00455 0.00000 0.05582 0.05130 1.93720 A26 1.60561 -0.00248 0.00000 -0.09008 -0.08948 1.51613 A27 1.56537 -0.00280 0.00000 0.00493 0.00704 1.57241 A28 2.08450 0.00073 0.00000 0.02348 0.02501 2.10952 A29 2.09790 0.00017 0.00000 0.01050 0.00977 2.10767 A30 2.02920 -0.00076 0.00000 -0.02563 -0.02651 2.00269 D1 0.00284 0.00029 0.00000 -0.00636 -0.00732 -0.00448 D2 -2.93807 0.00073 0.00000 -0.01539 -0.01476 -2.95283 D3 2.97781 -0.00067 0.00000 -0.02692 -0.02939 2.94842 D4 0.03689 -0.00024 0.00000 -0.03594 -0.03683 0.00006 D5 0.01485 0.00025 0.00000 0.04274 0.04261 0.05746 D6 1.91437 0.00150 0.00000 0.03399 0.03443 1.94880 D7 -2.74947 -0.00026 0.00000 0.02738 0.02666 -2.72280 D8 -2.95759 0.00121 0.00000 0.06366 0.06507 -2.89252 D9 -1.05807 0.00246 0.00000 0.05490 0.05689 -1.00118 D10 0.56128 0.00070 0.00000 0.04830 0.04912 0.61040 D11 3.00469 -0.00177 0.00000 -0.01076 -0.01351 2.99118 D12 1.09118 -0.00216 0.00000 -0.02724 -0.03171 1.05947 D13 -0.60508 0.00015 0.00000 0.03285 0.03152 -0.57356 D14 0.06581 -0.00119 0.00000 -0.01996 -0.02103 0.04478 D15 -1.84770 -0.00158 0.00000 -0.03645 -0.03923 -1.88693 D16 2.73922 0.00074 0.00000 0.02365 0.02400 2.76322 D17 0.81619 -0.00062 0.00000 0.10781 0.10833 0.92452 D18 2.94384 0.00026 0.00000 0.11024 0.10929 3.05313 D19 -1.31005 -0.00063 0.00000 0.08376 0.08329 -1.22677 D20 2.97518 -0.00048 0.00000 0.11152 0.11234 3.08752 D21 -1.18035 0.00041 0.00000 0.11395 0.11330 -1.06705 D22 0.84895 -0.00049 0.00000 0.08748 0.08729 0.93624 D23 -1.32010 -0.00020 0.00000 0.12780 0.12859 -1.19151 D24 0.80755 0.00069 0.00000 0.13023 0.12955 0.93710 D25 2.83685 -0.00020 0.00000 0.10376 0.10354 2.94039 D26 1.14139 -0.00027 0.00000 0.13959 0.13848 1.27987 D27 -3.13729 -0.00031 0.00000 0.15912 0.15798 -2.97931 D28 -1.06100 0.00365 0.00000 0.19687 0.19483 -0.86617 D29 -1.01494 -0.00091 0.00000 0.12679 0.12688 -0.88805 D30 0.98957 -0.00096 0.00000 0.14632 0.14639 1.13596 D31 3.06586 0.00301 0.00000 0.18407 0.18323 -3.03409 D32 -3.02550 -0.00032 0.00000 0.14524 0.14401 -2.88150 D33 -1.02100 -0.00037 0.00000 0.16476 0.16351 -0.85749 D34 1.05529 0.00360 0.00000 0.20251 0.20036 1.25565 D35 0.13689 0.00016 0.00000 -0.16832 -0.17081 -0.03393 D36 -1.66183 -0.00008 0.00000 -0.10420 -0.10477 -1.76660 D37 1.89184 -0.00027 0.00000 -0.12117 -0.12248 1.76936 D38 -1.72531 0.00035 0.00000 -0.19337 -0.19424 -1.91955 D39 2.75916 0.00010 0.00000 -0.12924 -0.12820 2.63096 D40 0.02964 -0.00008 0.00000 -0.14621 -0.14591 -0.11627 D41 1.90085 0.00014 0.00000 -0.16926 -0.17165 1.72920 D42 0.10213 -0.00010 0.00000 -0.10513 -0.10561 -0.00348 D43 -2.62738 -0.00029 0.00000 -0.12210 -0.12332 -2.75070 Item Value Threshold Converged? Maximum Force 0.011743 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.388244 0.001800 NO RMS Displacement 0.087886 0.001200 NO Predicted change in Energy=-4.201836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415684 1.149207 1.350891 2 1 0 -3.420041 1.141826 0.898622 3 6 0 -1.786477 2.385876 1.548601 4 1 0 -2.321405 3.297259 1.239330 5 6 0 -1.721115 -0.037268 1.502210 6 1 0 -2.132410 -0.984091 1.129428 7 6 0 -0.436734 2.473558 1.905360 8 1 0 0.066135 3.449771 1.915658 9 6 0 0.473491 1.558074 0.298785 10 1 0 0.309508 2.386095 -0.404841 11 1 0 1.432617 1.570813 0.840617 12 6 0 -0.148284 0.343482 0.050599 13 1 0 0.304664 -0.599793 0.383811 14 1 0 -0.875322 0.241063 -0.766669 15 1 0 0.041848 1.710696 2.537354 16 1 0 -0.934519 -0.144526 2.263633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101515 0.000000 3 C 1.401550 2.153756 0.000000 4 H 2.153013 2.443149 1.101098 0.000000 5 C 1.383129 2.154282 2.424470 3.398313 0.000000 6 H 2.163388 2.496154 3.413510 4.286928 1.097544 7 C 2.444910 3.418648 1.398846 2.161959 2.848932 8 H 3.430887 4.302836 2.167666 2.486167 3.940133 9 C 3.101843 3.961395 2.711964 3.423570 2.968104 10 H 3.469749 4.142071 2.865150 3.233453 3.692285 11 H 3.904811 4.871927 3.395310 4.151176 3.601341 12 C 2.735151 3.472879 3.016465 3.854911 2.173924 13 H 3.375579 4.143874 3.826724 4.776522 2.381392 14 H 2.771552 3.171776 3.284951 3.931352 2.437345 15 H 2.786113 3.872173 2.185468 3.128420 2.689784 16 H 2.168108 3.113804 2.764062 3.849485 1.100001 6 7 8 9 10 6 H 0.000000 7 C 3.928451 0.000000 8 H 5.011077 1.098169 0.000000 9 C 3.734071 2.060995 2.521653 0.000000 10 H 4.435662 2.429311 2.564245 1.098908 0.000000 11 H 4.395493 2.333045 2.559974 1.101665 1.864731 12 C 2.619748 2.839113 3.629525 1.386879 2.142258 13 H 2.577394 3.508599 4.336175 2.166130 3.088288 14 H 2.583884 3.509435 4.286844 2.165412 2.477076 15 H 3.737850 1.100189 1.847018 2.284906 3.030563 16 H 1.851009 2.688962 3.747181 2.956682 3.882319 11 12 13 14 15 11 H 0.000000 12 C 2.151677 0.000000 13 H 2.488469 1.098161 0.000000 14 H 3.110978 1.098637 1.850138 0.000000 15 H 2.198345 2.844182 3.169412 3.730628 0.000000 16 H 3.251261 2.398716 2.297079 3.055310 2.114253 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 1.456964 0.185696 -0.279567 2 1 0 2.206422 0.432850 -1.048048 3 6 0 0.905184 -1.102666 -0.281474 4 1 0 1.241384 -1.811620 -1.053983 5 6 0 0.923411 1.189478 0.508335 6 1 0 1.195061 2.240284 0.345191 7 6 0 -0.202548 -1.427511 0.508574 8 1 0 -0.700394 -2.398323 0.383482 9 6 0 -1.627842 -0.135231 -0.230515 10 1 0 -1.782948 -0.674141 -1.175564 11 1 0 -2.301100 -0.411904 0.596432 12 6 0 -1.103378 1.147826 -0.276735 13 1 0 -1.353534 1.886903 0.496016 14 1 0 -0.747161 1.575462 -1.223962 15 1 0 -0.367499 -0.956776 1.489194 16 1 0 0.499023 0.971720 1.499535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3874319 3.8122176 2.4346026 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 142.0023440764 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987735 0.000699 0.003127 0.156109 Ang= 17.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113189125230 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0053 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 0.007624697 0.003230823 -0.000285588 2 1 -0.000074487 -0.000092855 0.000072422 3 6 0.012035534 -0.003605667 0.003416635 4 1 -0.000010647 0.000175986 0.001352020 5 6 0.002573216 0.004939768 -0.002640925 6 1 -0.001390005 0.000420830 0.000478177 7 6 -0.015145706 -0.003292600 -0.007023590 8 1 -0.001008384 0.000952752 -0.000394504 9 6 -0.002250034 -0.005948672 -0.002003991 10 1 -0.000871134 0.002643339 0.002084786 11 1 0.001583735 0.000116209 -0.002471939 12 6 -0.002464345 -0.001232440 0.003157767 13 1 0.001728053 -0.000028358 0.000322146 14 1 0.000512937 0.001229297 -0.000437309 15 1 -0.002990236 0.000246169 0.004525962 16 1 0.000146809 0.000245418 -0.000152069 ------------------------------------------------------------------- Cartesian Forces: Max 0.015145706 RMS 0.003789908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017520070 RMS 0.002479363 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10970 -0.00236 0.00815 0.00924 0.01365 Eigenvalues --- 0.01502 0.01827 0.02221 0.02495 0.02912 Eigenvalues --- 0.02969 0.03322 0.03630 0.04104 0.04330 Eigenvalues --- 0.04449 0.05217 0.05562 0.05862 0.06612 Eigenvalues --- 0.06695 0.07419 0.07822 0.09549 0.09887 Eigenvalues --- 0.10190 0.13288 0.15802 0.35039 0.36846 Eigenvalues --- 0.37751 0.38604 0.38804 0.38882 0.40040 Eigenvalues --- 0.40528 0.41514 0.41958 0.43229 0.45621 Eigenvalues --- 0.50577 0.74871 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.62956 0.54619 -0.20342 -0.16526 0.14550 A20 D10 D13 R14 D41 1 -0.14315 -0.14122 0.13850 -0.13722 -0.13261 RFO step: Lambda0=1.060042642D-06 Lambda=-5.10704550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.08562070 RMS(Int)= 0.00345439 Iteration 2 RMS(Cart)= 0.00406341 RMS(Int)= 0.00112438 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00112437 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08156 0.00004 0.00000 -0.00116 -0.00116 2.08040 R2 2.64855 -0.00772 0.00000 -0.00656 -0.00600 2.64255 R3 2.61374 -0.00419 0.00000 0.00108 0.00126 2.61500 R4 2.08077 -0.00023 0.00000 0.00122 0.00122 2.08199 R5 2.64344 -0.01752 0.00000 -0.04960 -0.04920 2.59424 R6 2.07406 0.00000 0.00000 0.00076 0.00076 2.07482 R7 4.10812 -0.00434 0.00000 -0.16402 -0.16400 3.94412 R8 2.07870 -0.00002 0.00000 0.00124 0.00124 2.07994 R9 2.07524 0.00038 0.00000 0.00380 0.00380 2.07903 R10 3.89472 0.00210 0.00000 0.16996 0.16958 4.06430 R11 2.07906 0.00113 0.00000 0.00367 0.00367 2.08272 R12 2.07664 0.00079 0.00000 -0.00022 -0.00022 2.07641 R13 2.08185 0.00016 0.00000 -0.00533 -0.00533 2.07651 R14 2.62082 -0.00396 0.00000 -0.00906 -0.00965 2.61118 R15 2.07522 0.00083 0.00000 0.00118 0.00118 2.07640 R16 2.07612 -0.00013 0.00000 0.00217 0.00217 2.07829 A1 2.06368 -0.00014 0.00000 0.01155 0.01143 2.07511 A2 2.09099 -0.00090 0.00000 0.00351 0.00328 2.09427 A3 2.11300 0.00120 0.00000 -0.01226 -0.01216 2.10084 A4 2.06305 0.00049 0.00000 -0.00039 -0.00092 2.06212 A5 2.12288 -0.00048 0.00000 -0.01098 -0.01053 2.11235 A6 2.08118 0.00015 0.00000 0.01440 0.01428 2.09546 A7 2.11142 -0.00033 0.00000 -0.00568 -0.00551 2.10591 A8 1.71128 -0.00021 0.00000 -0.01155 -0.01438 1.69691 A9 2.11586 -0.00018 0.00000 -0.00667 -0.00641 2.10945 A10 1.76748 -0.00031 0.00000 -0.00136 0.00001 1.76749 A11 2.00310 0.00032 0.00000 0.00752 0.00725 2.01035 A12 1.53271 0.00115 0.00000 0.02890 0.02958 1.56229 A13 2.09434 -0.00107 0.00000 -0.00874 -0.00921 2.08513 A14 1.77164 0.00044 0.00000 -0.03904 -0.03963 1.73200 A15 2.12089 -0.00107 0.00000 -0.00240 -0.00166 2.11923 A16 1.77209 -0.00021 0.00000 0.00095 0.00173 1.77383 A17 1.99523 0.00081 0.00000 0.00059 -0.00004 1.99520 A18 1.51844 0.00326 0.00000 0.07005 0.06915 1.58759 A19 1.66947 -0.00294 0.00000 -0.11278 -0.11021 1.55926 A20 1.56677 0.00245 0.00000 0.06731 0.06889 1.63566 A21 1.90764 -0.00017 0.00000 -0.01442 -0.01853 1.88911 A22 2.02208 -0.00091 0.00000 -0.00109 0.00034 2.02242 A23 2.06964 0.00215 0.00000 0.03132 0.02846 2.09810 A24 2.08112 -0.00103 0.00000 -0.00116 -0.00149 2.07964 A25 1.93720 -0.00317 0.00000 -0.00588 -0.00986 1.92734 A26 1.51613 0.00195 0.00000 0.00321 0.00526 1.52139 A27 1.57241 0.00180 0.00000 0.02527 0.02660 1.59901 A28 2.10952 -0.00013 0.00000 0.00288 0.00285 2.11237 A29 2.10767 -0.00074 0.00000 -0.01979 -0.01933 2.08834 A30 2.00269 0.00083 0.00000 0.00977 0.00946 2.01216 D1 -0.00448 -0.00094 0.00000 -0.03790 -0.03848 -0.04296 D2 -2.95283 -0.00187 0.00000 -0.05756 -0.05759 -3.01043 D3 2.94842 -0.00010 0.00000 -0.02059 -0.02209 2.92633 D4 0.00006 -0.00103 0.00000 -0.04025 -0.04120 -0.04114 D5 0.05746 -0.00082 0.00000 -0.04342 -0.04331 0.01415 D6 1.94880 -0.00145 0.00000 -0.05491 -0.05480 1.89400 D7 -2.72280 -0.00024 0.00000 -0.02896 -0.02976 -2.75256 D8 -2.89252 -0.00176 0.00000 -0.06182 -0.06073 -2.95325 D9 -1.00118 -0.00239 0.00000 -0.07330 -0.07222 -1.07339 D10 0.61040 -0.00118 0.00000 -0.04736 -0.04717 0.56323 D11 2.99118 0.00090 0.00000 -0.02936 -0.03005 2.96113 D12 1.05947 0.00132 0.00000 0.00036 -0.00177 1.05770 D13 -0.57356 -0.00261 0.00000 -0.05849 -0.05911 -0.63267 D14 0.04478 -0.00008 0.00000 -0.04759 -0.04782 -0.00304 D15 -1.88693 0.00034 0.00000 -0.01786 -0.01955 -1.90647 D16 2.76322 -0.00359 0.00000 -0.07671 -0.07688 2.68634 D17 0.92452 -0.00043 0.00000 0.14911 0.14931 1.07383 D18 3.05313 -0.00032 0.00000 0.15255 0.15285 -3.07720 D19 -1.22677 0.00036 0.00000 0.16076 0.16094 -1.06582 D20 3.08752 -0.00095 0.00000 0.13878 0.13874 -3.05692 D21 -1.06705 -0.00083 0.00000 0.14222 0.14228 -0.92477 D22 0.93624 -0.00015 0.00000 0.15043 0.15037 1.08661 D23 -1.19151 -0.00040 0.00000 0.15222 0.15234 -1.03917 D24 0.93710 -0.00029 0.00000 0.15566 0.15588 1.09298 D25 2.94039 0.00039 0.00000 0.16388 0.16397 3.10436 D26 1.27987 -0.00012 0.00000 0.05984 0.06202 1.34188 D27 -2.97931 -0.00089 0.00000 0.06110 0.06065 -2.91866 D28 -0.86617 -0.00104 0.00000 0.08422 0.08331 -0.78286 D29 -0.88805 0.00097 0.00000 0.08405 0.08591 -0.80214 D30 1.13596 0.00019 0.00000 0.08531 0.08454 1.22050 D31 -3.03409 0.00004 0.00000 0.10843 0.10720 -2.92689 D32 -2.88150 -0.00050 0.00000 0.06939 0.07078 -2.81071 D33 -0.85749 -0.00128 0.00000 0.07064 0.06941 -0.78808 D34 1.25565 -0.00143 0.00000 0.09377 0.09208 1.34772 D35 -0.03393 -0.00149 0.00000 -0.13982 -0.13932 -0.17324 D36 -1.76660 -0.00177 0.00000 -0.14134 -0.14072 -1.90732 D37 1.76936 -0.00180 0.00000 -0.12217 -0.12254 1.64681 D38 -1.91955 0.00117 0.00000 -0.00459 -0.00326 -1.92281 D39 2.63096 0.00089 0.00000 -0.00611 -0.00467 2.62629 D40 -0.11627 0.00085 0.00000 0.01306 0.01351 -0.10276 D41 1.72920 0.00096 0.00000 -0.06630 -0.06659 1.66261 D42 -0.00348 0.00068 0.00000 -0.06783 -0.06799 -0.07146 D43 -2.75070 0.00064 0.00000 -0.04866 -0.04981 -2.80052 Item Value Threshold Converged? Maximum Force 0.017520 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.292027 0.001800 NO RMS Displacement 0.085970 0.001200 NO Predicted change in Energy=-3.567593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373812 1.139212 1.324781 2 1 0 -3.375426 1.089916 0.870550 3 6 0 -1.781021 2.390669 1.519497 4 1 0 -2.324855 3.283288 1.171195 5 6 0 -1.638380 -0.018989 1.505354 6 1 0 -2.037768 -0.991082 1.187537 7 6 0 -0.478148 2.499083 1.938278 8 1 0 0.016282 3.481728 1.919911 9 6 0 0.494376 1.493667 0.304571 10 1 0 0.356819 2.391775 -0.313344 11 1 0 1.455905 1.416279 0.830809 12 6 0 -0.213681 0.340939 0.023185 13 1 0 0.200488 -0.649531 0.257188 14 1 0 -0.986009 0.354204 -0.759668 15 1 0 -0.045062 1.786532 2.658971 16 1 0 -0.833438 -0.065649 2.254576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100903 0.000000 3 C 1.398377 2.157595 0.000000 4 H 2.150127 2.450503 1.101743 0.000000 5 C 1.383798 2.156380 2.413917 3.389386 0.000000 6 H 2.160999 2.494066 3.407691 4.284031 1.097946 7 C 2.412295 3.394115 1.372811 2.147958 2.806108 8 H 3.399133 4.280842 2.140336 2.465943 3.894198 9 C 3.064794 3.931757 2.730950 3.449905 2.877265 10 H 3.421800 4.126269 2.815967 3.192182 3.619429 11 H 3.871369 4.842504 3.449843 4.230334 3.477010 12 C 2.645289 3.357920 2.982766 3.798999 2.087137 13 H 3.311552 4.023562 3.842216 4.762335 2.310182 14 H 2.624340 2.984660 3.158136 3.755032 2.386459 15 H 2.760826 3.843832 2.162622 3.106640 2.670093 16 H 2.165401 3.116498 2.733451 3.822750 1.100655 6 7 8 9 10 6 H 0.000000 7 C 3.895803 0.000000 8 H 4.976095 1.100177 0.000000 9 C 3.655866 2.150735 2.605818 0.000000 10 H 4.407995 2.403849 2.508265 1.098790 0.000000 11 H 4.257745 2.477804 2.743126 1.098842 1.862436 12 C 2.541120 2.897431 3.676277 1.381775 2.155145 13 H 2.447856 3.633233 4.457117 2.163773 3.098305 14 H 2.589903 3.483868 4.238648 2.150004 2.480743 15 H 3.721711 1.102130 1.850314 2.433098 3.059818 16 H 1.856181 2.608472 3.663047 2.827910 3.748315 11 12 13 14 15 11 H 0.000000 12 C 2.143858 0.000000 13 H 2.484489 1.098784 0.000000 14 H 3.101703 1.099784 1.857217 0.000000 15 H 2.394194 3.010903 3.429762 3.824139 0.000000 16 H 3.076413 2.351280 2.323679 3.047166 2.053204 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 1.243552 0.704670 -0.275948 2 1 0 1.832047 1.255831 -1.025536 3 6 0 1.235906 -0.693075 -0.317300 4 1 0 1.789569 -1.192134 -1.128617 5 6 0 0.370165 1.384810 0.554414 6 1 0 0.245843 2.472114 0.466101 7 6 0 0.401268 -1.420484 0.494405 8 1 0 0.289099 -2.501805 0.325423 9 6 0 -1.492470 -0.674248 -0.200254 10 1 0 -1.400311 -1.308031 -1.093096 11 1 0 -2.052423 -1.107851 0.639921 12 6 0 -1.401504 0.700095 -0.310743 13 1 0 -1.933841 1.360915 0.387298 14 1 0 -1.140045 1.152030 -1.278689 15 1 0 0.173090 -1.095752 1.522594 16 1 0 0.055475 0.954074 1.517159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3898357 3.8898775 2.4904006 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 142.4856953148 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982424 -0.008161 -0.000312 -0.186485 Ang= -21.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113090989246 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0053 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 -0.000983708 -0.002436685 0.001989604 2 1 0.000147142 0.000016707 -0.000305799 3 6 -0.009203969 -0.000872491 -0.002655831 4 1 -0.000047826 0.000415008 0.000038843 5 6 -0.002629220 0.002539832 0.000261453 6 1 -0.001357067 -0.000165249 0.000857588 7 6 0.009933273 0.004529422 0.004274367 8 1 0.001056484 -0.000756976 -0.000521767 9 6 -0.001304919 -0.001751621 0.001347303 10 1 -0.000324080 0.000548318 0.000985033 11 1 -0.000324652 0.002090166 0.001526840 12 6 0.000270643 -0.000815796 -0.002296694 13 1 0.002980943 -0.000652192 -0.001159748 14 1 0.001269153 -0.000547239 -0.002276507 15 1 0.001292016 -0.000631508 -0.003495930 16 1 -0.000774212 -0.001509697 0.001431245 ------------------------------------------------------------------- Cartesian Forces: Max 0.009933273 RMS 0.002569384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010224367 RMS 0.001743315 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10920 -0.00339 0.00890 0.00955 0.01397 Eigenvalues --- 0.01548 0.01991 0.02215 0.02481 0.02933 Eigenvalues --- 0.03191 0.03331 0.03731 0.04162 0.04355 Eigenvalues --- 0.04720 0.05291 0.05590 0.05876 0.06644 Eigenvalues --- 0.06685 0.07366 0.07865 0.09562 0.09900 Eigenvalues --- 0.10228 0.13043 0.15728 0.35589 0.36757 Eigenvalues --- 0.37716 0.38604 0.38804 0.38860 0.40038 Eigenvalues --- 0.40529 0.41535 0.41959 0.43264 0.45486 Eigenvalues --- 0.50701 0.74517 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 A20 1 0.63208 0.54270 -0.20365 -0.16483 -0.14592 D16 D10 D13 R14 D39 1 0.14531 -0.14183 0.13926 -0.13732 0.13075 RFO step: Lambda0=5.205756368D-06 Lambda=-4.30834581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.07739078 RMS(Int)= 0.00413706 Iteration 2 RMS(Cart)= 0.00584492 RMS(Int)= 0.00177824 Iteration 3 RMS(Cart)= 0.00001249 RMS(Int)= 0.00177821 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08040 -0.00001 0.00000 0.00033 0.00033 2.08073 R2 2.64255 0.00204 0.00000 0.00272 0.00356 2.64611 R3 2.61500 -0.00033 0.00000 0.00163 0.00260 2.61760 R4 2.08199 0.00035 0.00000 -0.00076 -0.00076 2.08124 R5 2.59424 0.01022 0.00000 0.03682 0.03670 2.63094 R6 2.07482 0.00039 0.00000 0.00111 0.00111 2.07593 R7 3.94412 0.00650 0.00000 0.13422 0.13384 4.07796 R8 2.07994 0.00047 0.00000 0.00207 0.00207 2.08201 R9 2.07903 -0.00019 0.00000 -0.00287 -0.00287 2.07617 R10 4.06430 -0.00274 0.00000 -0.09885 -0.09914 3.96516 R11 2.08272 -0.00137 0.00000 -0.00493 -0.00493 2.07780 R12 2.07641 -0.00007 0.00000 0.00221 0.00221 2.07862 R13 2.07651 0.00030 0.00000 -0.00026 -0.00026 2.07625 R14 2.61118 0.00187 0.00000 -0.00318 -0.00386 2.60732 R15 2.07640 0.00146 0.00000 0.00427 0.00427 2.08067 R16 2.07829 0.00072 0.00000 0.00172 0.00172 2.08001 A1 2.07511 -0.00032 0.00000 0.00757 0.00922 2.08433 A2 2.09427 -0.00010 0.00000 0.00049 0.00207 2.09634 A3 2.10084 0.00037 0.00000 -0.00523 -0.00855 2.09229 A4 2.06212 0.00040 0.00000 0.00948 0.01180 2.07392 A5 2.11235 -0.00037 0.00000 -0.00234 -0.00677 2.10558 A6 2.09546 -0.00012 0.00000 -0.00628 -0.00413 2.09133 A7 2.10591 -0.00050 0.00000 0.01052 0.01159 2.11750 A8 1.69691 0.00161 0.00000 -0.00082 -0.00205 1.69486 A9 2.10945 -0.00008 0.00000 -0.01080 -0.01179 2.09766 A10 1.76749 0.00066 0.00000 0.01560 0.01551 1.78300 A11 2.01035 -0.00025 0.00000 -0.00686 -0.00704 2.00331 A12 1.56229 -0.00001 0.00000 0.00378 0.00464 1.56693 A13 2.08513 0.00101 0.00000 -0.00119 0.00082 2.08595 A14 1.73200 -0.00010 0.00000 0.02909 0.02723 1.75923 A15 2.11923 0.00025 0.00000 -0.00195 -0.00326 2.11597 A16 1.77383 0.00004 0.00000 -0.02756 -0.02755 1.74627 A17 1.99520 -0.00008 0.00000 0.01399 0.01321 2.00841 A18 1.58759 -0.00279 0.00000 -0.02895 -0.02763 1.55996 A19 1.55926 -0.00149 0.00000 -0.04934 -0.04549 1.51377 A20 1.63566 -0.00346 0.00000 -0.05919 -0.06034 1.57532 A21 1.88911 0.00389 0.00000 0.10497 0.10246 1.99156 A22 2.02242 -0.00049 0.00000 0.02399 0.02162 2.04404 A23 2.09810 -0.00059 0.00000 -0.04763 -0.04716 2.05094 A24 2.07964 0.00137 0.00000 0.02350 0.02594 2.10557 A25 1.92734 -0.00273 0.00000 -0.12191 -0.12349 1.80385 A26 1.52139 0.00294 0.00000 0.08347 0.08286 1.60424 A27 1.59901 0.00176 0.00000 0.10065 0.09892 1.69794 A28 2.11237 -0.00065 0.00000 -0.02158 -0.01820 2.09417 A29 2.08834 -0.00027 0.00000 -0.02553 -0.02331 2.06503 A30 2.01216 0.00026 0.00000 0.02903 0.02217 2.03433 D1 -0.04296 0.00040 0.00000 0.01877 0.01888 -0.02408 D2 -3.01043 0.00096 0.00000 0.01372 0.01331 -2.99712 D3 2.92633 0.00011 0.00000 0.03754 0.03817 2.96450 D4 -0.04114 0.00068 0.00000 0.03249 0.03260 -0.00854 D5 0.01415 -0.00120 0.00000 -0.03885 -0.03879 -0.02465 D6 1.89400 0.00050 0.00000 -0.01719 -0.01753 1.87647 D7 -2.75256 0.00146 0.00000 -0.01504 -0.01526 -2.76782 D8 -2.95325 -0.00089 0.00000 -0.05852 -0.05891 -3.01216 D9 -1.07339 0.00081 0.00000 -0.03686 -0.03764 -1.11104 D10 0.56323 0.00176 0.00000 -0.03470 -0.03538 0.52785 D11 2.96113 -0.00130 0.00000 -0.07593 -0.07542 2.88571 D12 1.05770 -0.00165 0.00000 -0.06128 -0.06029 0.99741 D13 -0.63267 0.00169 0.00000 -0.04467 -0.04366 -0.67633 D14 -0.00304 -0.00077 0.00000 -0.08264 -0.08261 -0.08565 D15 -1.90647 -0.00112 0.00000 -0.06799 -0.06748 -1.97395 D16 2.68634 0.00222 0.00000 -0.05137 -0.05085 2.63549 D17 1.07383 -0.00065 0.00000 0.09462 0.09224 1.16607 D18 -3.07720 -0.00064 0.00000 0.08397 0.07999 -2.99722 D19 -1.06582 -0.00043 0.00000 0.10953 0.11209 -0.95374 D20 -3.05692 -0.00048 0.00000 0.10990 0.10836 -2.94856 D21 -0.92477 -0.00046 0.00000 0.09925 0.09611 -0.82866 D22 1.08661 -0.00025 0.00000 0.12481 0.12821 1.21481 D23 -1.03917 -0.00068 0.00000 0.10504 0.10362 -0.93555 D24 1.09298 -0.00066 0.00000 0.09440 0.09137 1.18435 D25 3.10436 -0.00045 0.00000 0.11996 0.12347 -3.05536 D26 1.34188 0.00077 0.00000 0.07198 0.07256 1.41445 D27 -2.91866 0.00011 0.00000 0.09163 0.09451 -2.82415 D28 -0.78286 0.00123 0.00000 0.12174 0.12435 -0.65851 D29 -0.80214 -0.00029 0.00000 0.07207 0.07157 -0.73057 D30 1.22050 -0.00094 0.00000 0.09172 0.09352 1.31402 D31 -2.92689 0.00017 0.00000 0.12183 0.12336 -2.80353 D32 -2.81071 0.00045 0.00000 0.06767 0.06652 -2.74419 D33 -0.78808 -0.00021 0.00000 0.08732 0.08847 -0.69960 D34 1.34772 0.00091 0.00000 0.11743 0.11831 1.46604 D35 -0.17324 0.00122 0.00000 -0.11170 -0.11169 -0.28494 D36 -1.90732 -0.00034 0.00000 -0.12483 -0.12600 -2.03332 D37 1.64681 0.00146 0.00000 -0.08091 -0.08139 1.56543 D38 -1.92281 0.00080 0.00000 -0.09802 -0.09629 -2.01910 D39 2.62629 -0.00077 0.00000 -0.11115 -0.11060 2.51570 D40 -0.10276 0.00103 0.00000 -0.06723 -0.06598 -0.16874 D41 1.66261 0.00019 0.00000 -0.10385 -0.10249 1.56012 D42 -0.07146 -0.00137 0.00000 -0.11698 -0.11680 -0.18827 D43 -2.80052 0.00042 0.00000 -0.07306 -0.07219 -2.87270 Item Value Threshold Converged? Maximum Force 0.010224 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.338458 0.001800 NO RMS Displacement 0.077322 0.001200 NO Predicted change in Energy=-2.703915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387504 1.135009 1.338308 2 1 0 -3.395363 1.062200 0.900945 3 6 0 -1.805365 2.395680 1.518737 4 1 0 -2.362788 3.289080 1.196134 5 6 0 -1.631919 -0.008807 1.537020 6 1 0 -2.025309 -1.003648 1.287400 7 6 0 -0.473506 2.513249 1.906865 8 1 0 0.034618 3.482634 1.811186 9 6 0 0.479054 1.447187 0.370996 10 1 0 0.387019 2.360810 -0.234586 11 1 0 1.379606 1.346876 0.992361 12 6 0 -0.211533 0.330063 -0.051838 13 1 0 0.228526 -0.670821 0.078084 14 1 0 -0.940463 0.444941 -0.868533 15 1 0 -0.031072 1.825819 2.642148 16 1 0 -0.807728 -0.008232 2.268162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101075 0.000000 3 C 1.400262 2.165163 0.000000 4 H 2.158899 2.472315 1.101342 0.000000 5 C 1.385176 2.159024 2.410804 3.395060 0.000000 6 H 2.169708 2.508809 3.414282 4.306940 1.098533 7 C 2.426147 3.413893 1.392233 2.162507 2.799905 8 H 3.406117 4.295557 2.156973 2.482601 3.878488 9 C 3.041432 3.929399 2.726815 3.485611 2.817044 10 H 3.416806 4.157191 2.807474 3.235751 3.581869 11 H 3.788890 4.784321 3.394275 4.221278 3.347209 12 C 2.704680 3.403027 3.045288 3.865373 2.157962 13 H 3.419474 4.100370 3.951661 4.862690 2.455201 14 H 2.727685 3.088462 3.201952 3.791436 2.543754 15 H 2.780286 3.864370 2.175985 3.109499 2.673924 16 H 2.160399 3.116242 2.708452 3.799963 1.101752 6 7 8 9 10 6 H 0.000000 7 C 3.893635 0.000000 8 H 4.964311 1.098659 0.000000 9 C 3.621909 2.098273 2.532728 0.000000 10 H 4.410822 2.312910 2.359631 1.099958 0.000000 11 H 4.147946 2.372924 2.653475 1.098703 1.875817 12 C 2.619566 2.944732 3.670170 1.379734 2.124993 13 H 2.579339 3.738394 4.504712 2.152794 3.051830 14 H 2.814844 3.492675 4.166444 2.134469 2.415502 15 H 3.717285 1.099522 1.854683 2.358330 2.955777 16 H 1.853443 2.569067 3.620017 2.715380 3.647400 11 12 13 14 15 11 H 0.000000 12 C 2.157772 0.000000 13 H 2.496395 1.101045 0.000000 14 H 3.107914 1.100694 1.872843 0.000000 15 H 2.222881 3.086650 3.588179 3.880553 0.000000 16 H 2.872005 2.419150 2.511829 3.172039 2.026525 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 1.167189 0.849139 -0.263087 2 1 0 1.691632 1.490087 -0.988698 3 6 0 1.325817 -0.540400 -0.332016 4 1 0 1.956870 -0.963946 -1.129096 5 6 0 0.220601 1.394209 0.588724 6 1 0 -0.008425 2.468521 0.575463 7 6 0 0.547108 -1.383432 0.456161 8 1 0 0.506216 -2.456524 0.224093 9 6 0 -1.380995 -0.806542 -0.137446 10 1 0 -1.238691 -1.458626 -1.011771 11 1 0 -1.802463 -1.266477 0.766973 12 6 0 -1.518524 0.546911 -0.367481 13 1 0 -2.199401 1.144995 0.257822 14 1 0 -1.319625 0.927102 -1.381098 15 1 0 0.293357 -1.121003 1.493316 16 1 0 -0.046641 0.876564 1.523862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4076566 3.8230357 2.4779800 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 142.2577245724 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998393 -0.004146 -0.000508 -0.056522 Ang= -6.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115258967871 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 0.003944040 -0.001241723 0.003386392 2 1 0.000678911 0.000613713 0.000079452 3 6 0.006747834 -0.002039340 0.001599659 4 1 0.000718276 -0.000505671 -0.000735754 5 6 -0.000671184 0.000904161 -0.005387046 6 1 -0.000328000 0.001548055 -0.001145040 7 6 -0.011475882 0.000347277 -0.002599179 8 1 -0.000515305 0.000938043 0.002095116 9 6 0.002461578 0.005582980 -0.004185919 10 1 0.003135114 0.002535483 0.000178651 11 1 0.002219928 -0.000447177 -0.002669537 12 6 -0.001231308 -0.002567545 0.005874115 13 1 -0.004808990 0.000278675 0.002661804 14 1 -0.001005782 -0.003574407 0.002020414 15 1 0.000034247 -0.000162527 0.000355247 16 1 0.000096523 -0.002209996 -0.001528375 ------------------------------------------------------------------- Cartesian Forces: Max 0.011475882 RMS 0.003036701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008135203 RMS 0.002329901 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10870 -0.00463 0.00902 0.01011 0.01546 Eigenvalues --- 0.01625 0.02070 0.02278 0.02508 0.03021 Eigenvalues --- 0.03323 0.03487 0.04098 0.04177 0.04375 Eigenvalues --- 0.05139 0.05269 0.05584 0.05892 0.06664 Eigenvalues --- 0.06985 0.07379 0.08741 0.09666 0.09968 Eigenvalues --- 0.10278 0.12888 0.15773 0.35830 0.36935 Eigenvalues --- 0.37715 0.38604 0.38803 0.38858 0.40034 Eigenvalues --- 0.40529 0.41547 0.42004 0.43309 0.45512 Eigenvalues --- 0.50612 0.74182 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 A20 1 0.63528 0.53883 -0.20035 -0.16327 -0.14981 D16 D13 D10 R14 D39 1 0.14773 0.14157 -0.14016 -0.13669 0.13188 RFO step: Lambda0=1.626890547D-06 Lambda=-5.20602843D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.08594885 RMS(Int)= 0.00528553 Iteration 2 RMS(Cart)= 0.00579071 RMS(Int)= 0.00183099 Iteration 3 RMS(Cart)= 0.00002018 RMS(Int)= 0.00183089 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00183089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08073 -0.00069 0.00000 -0.00018 -0.00018 2.08055 R2 2.64611 -0.00159 0.00000 0.00002 -0.00167 2.64444 R3 2.61760 -0.00419 0.00000 -0.02098 -0.02159 2.59601 R4 2.08124 -0.00056 0.00000 0.00130 0.00130 2.08254 R5 2.63094 -0.00814 0.00000 -0.02954 -0.03066 2.60028 R6 2.07593 -0.00102 0.00000 -0.00069 -0.00069 2.07523 R7 4.07796 -0.00748 0.00000 -0.11576 -0.11433 3.96362 R8 2.08201 -0.00094 0.00000 0.00035 0.00035 2.08236 R9 2.07617 0.00041 0.00000 0.00198 0.00198 2.07815 R10 3.96516 0.00445 0.00000 0.10916 0.10895 4.07411 R11 2.07780 0.00035 0.00000 0.00045 0.00045 2.07825 R12 2.07862 0.00175 0.00000 -0.00066 -0.00066 2.07796 R13 2.07625 0.00035 0.00000 0.00155 0.00155 2.07779 R14 2.60732 0.00685 0.00000 0.01458 0.01616 2.62348 R15 2.08067 -0.00186 0.00000 -0.00295 -0.00295 2.07772 R16 2.08001 -0.00121 0.00000 -0.00059 -0.00059 2.07942 A1 2.08433 -0.00168 0.00000 -0.02367 -0.02483 2.05950 A2 2.09634 -0.00041 0.00000 0.00001 -0.00098 2.09536 A3 2.09229 0.00206 0.00000 0.01862 0.01983 2.11212 A4 2.07392 -0.00085 0.00000 -0.00880 -0.00987 2.06405 A5 2.10558 0.00230 0.00000 0.02107 0.02225 2.12783 A6 2.09133 -0.00137 0.00000 -0.01092 -0.01137 2.07996 A7 2.11750 0.00040 0.00000 -0.00266 -0.00387 2.11363 A8 1.69486 -0.00162 0.00000 -0.01430 -0.01621 1.67865 A9 2.09766 0.00047 0.00000 0.00617 0.00778 2.10544 A10 1.78300 0.00064 0.00000 0.02052 0.02311 1.80610 A11 2.00331 -0.00034 0.00000 -0.00741 -0.00757 1.99574 A12 1.56693 -0.00036 0.00000 0.00536 0.00432 1.57125 A13 2.08595 0.00025 0.00000 0.00191 -0.00023 2.08572 A14 1.75923 0.00063 0.00000 0.03788 0.03497 1.79421 A15 2.11597 -0.00072 0.00000 0.01198 0.01437 2.13035 A16 1.74627 0.00039 0.00000 0.01617 0.01949 1.76576 A17 2.00841 -0.00017 0.00000 -0.01042 -0.01036 1.99805 A18 1.55996 0.00050 0.00000 -0.06618 -0.06763 1.49234 A19 1.51377 0.00274 0.00000 0.02281 0.02722 1.54099 A20 1.57532 0.00477 0.00000 0.08571 0.08442 1.65974 A21 1.99156 -0.00785 0.00000 -0.11382 -0.11339 1.87817 A22 2.04404 -0.00154 0.00000 -0.04792 -0.05017 1.99387 A23 2.05094 0.00198 0.00000 0.07778 0.08083 2.13177 A24 2.10557 -0.00031 0.00000 -0.03019 -0.03017 2.07541 A25 1.80385 0.00647 0.00000 0.09368 0.09005 1.89390 A26 1.60424 -0.00496 0.00000 -0.09870 -0.09783 1.50642 A27 1.69794 -0.00401 0.00000 -0.01442 -0.01525 1.68269 A28 2.09417 0.00233 0.00000 0.02382 0.02499 2.11916 A29 2.06503 -0.00028 0.00000 0.01182 0.01282 2.07785 A30 2.03433 -0.00110 0.00000 -0.03007 -0.03229 2.00204 D1 -0.02408 0.00051 0.00000 0.02397 0.02326 -0.00082 D2 -2.99712 0.00014 0.00000 0.01601 0.01741 -2.97971 D3 2.96450 0.00027 0.00000 -0.01347 -0.01615 2.94834 D4 -0.00854 -0.00010 0.00000 -0.02144 -0.02200 -0.03055 D5 -0.02465 0.00069 0.00000 -0.01825 -0.01818 -0.04283 D6 1.87647 0.00050 0.00000 -0.00395 -0.00245 1.87403 D7 -2.76782 -0.00079 0.00000 -0.00513 -0.00585 -2.77367 D8 -3.01216 0.00104 0.00000 0.02154 0.02409 -2.98807 D9 -1.11104 0.00085 0.00000 0.03583 0.03982 -1.07122 D10 0.52785 -0.00044 0.00000 0.03465 0.03642 0.56427 D11 2.88571 0.00217 0.00000 0.01346 0.01043 2.89615 D12 0.99741 0.00119 0.00000 -0.03183 -0.03694 0.96048 D13 -0.67633 0.00037 0.00000 0.02049 0.01853 -0.65780 D14 -0.08565 0.00174 0.00000 0.00517 0.00435 -0.08131 D15 -1.97395 0.00075 0.00000 -0.04012 -0.04302 -2.01698 D16 2.63549 -0.00007 0.00000 0.01219 0.01244 2.64793 D17 1.16607 -0.00179 0.00000 0.08434 0.08823 1.25430 D18 -2.99722 0.00035 0.00000 0.09701 0.09689 -2.90032 D19 -0.95374 -0.00197 0.00000 0.04920 0.05134 -0.90240 D20 -2.94856 -0.00174 0.00000 0.08267 0.08518 -2.86338 D21 -0.82866 0.00041 0.00000 0.09534 0.09385 -0.73482 D22 1.21481 -0.00191 0.00000 0.04753 0.04829 1.26311 D23 -0.93555 -0.00210 0.00000 0.07833 0.08088 -0.85467 D24 1.18435 0.00004 0.00000 0.09100 0.08955 1.27390 D25 -3.05536 -0.00228 0.00000 0.04319 0.04400 -3.01136 D26 1.41445 0.00206 0.00000 0.21538 0.21365 1.62810 D27 -2.82415 0.00016 0.00000 0.16151 0.16200 -2.66215 D28 -0.65851 -0.00003 0.00000 0.13864 0.13470 -0.52381 D29 -0.73057 0.00145 0.00000 0.19513 0.19393 -0.53665 D30 1.31402 -0.00045 0.00000 0.14127 0.14227 1.45629 D31 -2.80353 -0.00064 0.00000 0.11840 0.11497 -2.68856 D32 -2.74419 0.00150 0.00000 0.21723 0.21632 -2.52787 D33 -0.69960 -0.00040 0.00000 0.16336 0.16467 -0.53493 D34 1.46604 -0.00058 0.00000 0.14049 0.13737 1.60341 D35 -0.28494 0.00022 0.00000 -0.13264 -0.13404 -0.41898 D36 -2.03332 0.00133 0.00000 -0.08084 -0.08182 -2.11514 D37 1.56543 -0.00066 0.00000 -0.08636 -0.08714 1.47829 D38 -2.01910 0.00046 0.00000 -0.13463 -0.13391 -2.15302 D39 2.51570 0.00157 0.00000 -0.08283 -0.08169 2.43401 D40 -0.16874 -0.00042 0.00000 -0.08836 -0.08701 -0.25575 D41 1.56012 0.00051 0.00000 -0.12271 -0.12265 1.43747 D42 -0.18827 0.00162 0.00000 -0.07090 -0.07042 -0.25869 D43 -2.87270 -0.00037 0.00000 -0.07643 -0.07574 -2.94845 Item Value Threshold Converged? Maximum Force 0.008135 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.478980 0.001800 NO RMS Displacement 0.087231 0.001200 NO Predicted change in Energy=-3.862475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378046 1.094856 1.359807 2 1 0 -3.385637 1.016359 0.923052 3 6 0 -1.827254 2.371793 1.515750 4 1 0 -2.424509 3.240476 1.194579 5 6 0 -1.610425 -0.032252 1.525850 6 1 0 -1.998547 -1.026225 1.266331 7 6 0 -0.511887 2.557838 1.874347 8 1 0 -0.055410 3.552034 1.762262 9 6 0 0.555461 1.436602 0.373806 10 1 0 0.640485 2.363686 -0.211366 11 1 0 1.425598 1.223827 1.011408 12 6 0 -0.259044 0.384751 -0.023090 13 1 0 0.066440 -0.660844 0.075174 14 1 0 -1.015766 0.559598 -0.802602 15 1 0 -0.006257 1.903333 2.599217 16 1 0 -0.778929 -0.043790 2.248863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100979 0.000000 3 C 1.399377 2.148732 0.000000 4 H 2.152474 2.438070 1.102033 0.000000 5 C 1.373749 2.148098 2.413824 3.388690 0.000000 6 H 2.156790 2.492792 3.411462 4.288511 1.098167 7 C 2.426441 3.396992 1.376006 2.141542 2.834926 8 H 3.405045 4.268996 2.143168 2.456006 3.914214 9 C 3.113592 4.001316 2.802847 3.578806 2.859336 10 H 3.631810 4.394525 3.012097 3.484197 3.718203 11 H 3.821744 4.816516 3.486148 4.350144 3.325631 12 C 2.628084 3.327116 2.962372 3.785119 2.097460 13 H 3.272351 3.930489 3.854636 4.762163 2.304662 14 H 2.611191 2.966951 3.052428 3.627726 2.474993 15 H 2.795559 3.875107 2.170111 3.099823 2.733488 16 H 2.155020 3.110727 2.733400 3.821760 1.101939 6 7 8 9 10 6 H 0.000000 7 C 3.927511 0.000000 8 H 4.998218 1.099709 0.000000 9 C 3.658562 2.155928 2.603080 0.000000 10 H 4.543079 2.390785 2.406584 1.099609 0.000000 11 H 4.105178 2.505613 2.859670 1.099521 1.846851 12 C 2.584440 2.895946 3.641515 1.388285 2.181922 13 H 2.411749 3.732479 4.539763 2.174304 3.091829 14 H 2.785888 3.378300 4.056536 2.149843 2.519416 15 H 3.785249 1.099762 1.849629 2.342182 2.920544 16 H 1.848788 2.641977 3.700028 2.736420 3.723359 11 12 13 14 15 11 H 0.000000 12 C 2.147616 0.000000 13 H 2.505160 1.099483 0.000000 14 H 3.113212 1.100381 1.852333 0.000000 15 H 2.243451 3.040803 3.598760 3.794351 0.000000 16 H 2.828088 2.369746 2.412536 3.119552 2.123924 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 1.323139 0.590107 -0.225899 2 1 0 1.983570 1.089319 -0.951691 3 6 0 1.185525 -0.799909 -0.310605 4 1 0 1.742297 -1.332329 -1.098646 5 6 0 0.494089 1.335915 0.576367 6 1 0 0.503719 2.433351 0.537480 7 6 0 0.245657 -1.484075 0.425573 8 1 0 0.009294 -2.526554 0.167250 9 6 0 -1.593292 -0.493996 -0.109251 10 1 0 -1.734912 -1.251904 -0.893252 11 1 0 -2.105521 -0.721781 0.836625 12 6 0 -1.288011 0.827415 -0.405920 13 1 0 -1.746927 1.659700 0.146855 14 1 0 -0.946121 1.082066 -1.420368 15 1 0 -0.004435 -1.202701 1.458897 16 1 0 0.096386 0.918080 1.515257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3945204 3.8525577 2.4619127 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 142.2690693194 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993922 0.004975 0.005751 0.109821 Ang= 12.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115188690452 A.U. after 14 cycles NFock= 13 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 -0.005198386 0.007950524 -0.000763495 2 1 -0.001089063 -0.000414242 0.000382605 3 6 -0.003337666 0.000813719 -0.001204313 4 1 -0.000333868 -0.000169399 -0.001279857 5 6 0.004134655 -0.005391607 0.003550728 6 1 -0.000796745 0.000229076 -0.001254190 7 6 0.006392269 0.001195948 0.001873344 8 1 0.000084157 0.000038237 0.000930091 9 6 -0.004916538 -0.006853721 -0.002349789 10 1 -0.004470702 -0.000610058 0.000892540 11 1 0.000438556 0.000374682 0.000410071 12 6 0.007098556 0.005481757 -0.002336992 13 1 0.001819134 0.000047806 0.001400515 14 1 0.000386796 -0.000540274 -0.000590498 15 1 -0.000458670 -0.001126290 -0.000015140 16 1 0.000247515 -0.001026160 0.000354381 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950524 RMS 0.002915712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008875755 RMS 0.001729722 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10816 0.00041 0.00931 0.00999 0.01545 Eigenvalues --- 0.01636 0.02044 0.02276 0.02497 0.03029 Eigenvalues --- 0.03321 0.03489 0.04125 0.04198 0.04374 Eigenvalues --- 0.05129 0.05302 0.05582 0.05884 0.06684 Eigenvalues --- 0.07002 0.07290 0.08854 0.09810 0.10074 Eigenvalues --- 0.10385 0.12604 0.15773 0.35924 0.37203 Eigenvalues --- 0.37711 0.38604 0.38803 0.38857 0.40037 Eigenvalues --- 0.40556 0.41548 0.42018 0.43369 0.45544 Eigenvalues --- 0.50870 0.73533 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 A20 1 0.63562 0.53470 -0.20430 -0.16296 -0.15038 D16 D13 D10 R14 R5 1 0.14927 0.14442 -0.13872 -0.13748 -0.13402 RFO step: Lambda0=3.428279607D-05 Lambda=-3.30873928D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07983399 RMS(Int)= 0.00354597 Iteration 2 RMS(Cart)= 0.00431914 RMS(Int)= 0.00119488 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00119487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08055 0.00087 0.00000 0.00058 0.00058 2.08113 R2 2.64444 -0.00038 0.00000 -0.00176 -0.00145 2.64299 R3 2.59601 0.00888 0.00000 0.01052 0.01104 2.60705 R4 2.08254 0.00042 0.00000 -0.00032 -0.00032 2.08222 R5 2.60028 0.00453 0.00000 0.01018 0.00997 2.61024 R6 2.07523 0.00037 0.00000 0.00064 0.00064 2.07588 R7 3.96362 0.00307 0.00000 0.03600 0.03602 3.99964 R8 2.08236 0.00043 0.00000 -0.00102 -0.00102 2.08135 R9 2.07815 -0.00003 0.00000 -0.00054 -0.00054 2.07761 R10 4.07411 -0.00007 0.00000 -0.04663 -0.04691 4.02721 R11 2.07825 0.00045 0.00000 0.00107 0.00107 2.07932 R12 2.07796 -0.00134 0.00000 -0.00062 -0.00062 2.07734 R13 2.07779 0.00051 0.00000 0.00064 0.00064 2.07844 R14 2.62348 -0.00874 0.00000 -0.00863 -0.00886 2.61462 R15 2.07772 0.00062 0.00000 0.00099 0.00099 2.07871 R16 2.07942 0.00007 0.00000 -0.00056 -0.00056 2.07886 A1 2.05950 0.00116 0.00000 0.00888 0.00840 2.06790 A2 2.09536 0.00044 0.00000 -0.00232 -0.00260 2.09276 A3 2.11212 -0.00165 0.00000 -0.00400 -0.00353 2.10859 A4 2.06405 -0.00033 0.00000 0.00117 0.00102 2.06508 A5 2.12783 -0.00079 0.00000 -0.00735 -0.00750 2.12033 A6 2.07996 0.00105 0.00000 0.00514 0.00524 2.08520 A7 2.11363 -0.00032 0.00000 -0.00661 -0.00667 2.10697 A8 1.67865 0.00060 0.00000 0.02488 0.02262 1.70127 A9 2.10544 0.00018 0.00000 0.00356 0.00415 2.10959 A10 1.80610 -0.00047 0.00000 -0.02294 -0.02087 1.78524 A11 1.99574 0.00013 0.00000 0.00495 0.00470 2.00043 A12 1.57125 -0.00010 0.00000 -0.00763 -0.00804 1.56321 A13 2.08572 -0.00056 0.00000 0.00051 0.00049 2.08621 A14 1.79421 -0.00115 0.00000 -0.02320 -0.02580 1.76840 A15 2.13035 0.00050 0.00000 -0.00952 -0.00900 2.12135 A16 1.76576 0.00115 0.00000 0.00043 0.00252 1.76829 A17 1.99805 0.00014 0.00000 0.00335 0.00304 2.00109 A18 1.49234 -0.00001 0.00000 0.03962 0.03940 1.53174 A19 1.54099 -0.00292 0.00000 0.00315 0.00612 1.54710 A20 1.65974 -0.00212 0.00000 -0.04122 -0.03971 1.62003 A21 1.87817 0.00478 0.00000 0.04348 0.03890 1.91707 A22 1.99387 0.00120 0.00000 0.01847 0.01809 2.01196 A23 2.13177 -0.00070 0.00000 -0.02508 -0.02478 2.10699 A24 2.07541 -0.00048 0.00000 0.00364 0.00424 2.07964 A25 1.89390 -0.00236 0.00000 0.00556 0.00056 1.89446 A26 1.50642 0.00165 0.00000 0.02840 0.03108 1.53749 A27 1.68269 0.00078 0.00000 -0.03938 -0.03784 1.64485 A28 2.11916 -0.00079 0.00000 -0.01057 -0.01107 2.10809 A29 2.07785 0.00042 0.00000 0.00371 0.00459 2.08244 A30 2.00204 0.00043 0.00000 0.00956 0.00965 2.01169 D1 -0.00082 -0.00060 0.00000 -0.01631 -0.01638 -0.01720 D2 -2.97971 -0.00021 0.00000 -0.00943 -0.00837 -2.98808 D3 2.94834 -0.00084 0.00000 -0.00154 -0.00275 2.94559 D4 -0.03055 -0.00045 0.00000 0.00534 0.00526 -0.02529 D5 -0.04283 0.00026 0.00000 0.03259 0.03290 -0.00992 D6 1.87403 -0.00001 0.00000 0.01947 0.02064 1.89467 D7 -2.77367 0.00026 0.00000 0.02599 0.02554 -2.74813 D8 -2.98807 0.00043 0.00000 0.01630 0.01789 -2.97018 D9 -1.07122 0.00016 0.00000 0.00318 0.00563 -1.06559 D10 0.56427 0.00043 0.00000 0.00970 0.01052 0.57479 D11 2.89615 -0.00027 0.00000 0.03261 0.03104 2.92718 D12 0.96048 -0.00064 0.00000 0.04791 0.04537 1.00585 D13 -0.65780 -0.00002 0.00000 0.01731 0.01660 -0.64120 D14 -0.08131 0.00025 0.00000 0.03992 0.03954 -0.04177 D15 -2.01698 -0.00012 0.00000 0.05523 0.05387 -1.96311 D16 2.64793 0.00050 0.00000 0.02462 0.02509 2.67303 D17 1.25430 -0.00024 0.00000 -0.13266 -0.13186 1.12244 D18 -2.90032 -0.00080 0.00000 -0.13309 -0.13225 -3.03257 D19 -0.90240 -0.00023 0.00000 -0.12001 -0.11965 -1.02205 D20 -2.86338 -0.00050 0.00000 -0.13741 -0.13714 -3.00053 D21 -0.73482 -0.00107 0.00000 -0.13785 -0.13753 -0.87235 D22 1.26311 -0.00050 0.00000 -0.12477 -0.12494 1.13817 D23 -0.85467 -0.00045 0.00000 -0.13690 -0.13647 -0.99114 D24 1.27390 -0.00101 0.00000 -0.13733 -0.13686 1.13704 D25 -3.01136 -0.00044 0.00000 -0.12426 -0.12426 -3.13562 D26 1.62810 -0.00191 0.00000 -0.17137 -0.17114 1.45696 D27 -2.66215 -0.00097 0.00000 -0.15287 -0.15270 -2.81485 D28 -0.52381 -0.00094 0.00000 -0.15335 -0.15418 -0.67799 D29 -0.53665 -0.00131 0.00000 -0.16302 -0.16280 -0.69945 D30 1.45629 -0.00037 0.00000 -0.14452 -0.14437 1.31192 D31 -2.68856 -0.00035 0.00000 -0.14500 -0.14584 -2.83440 D32 -2.52787 -0.00146 0.00000 -0.17361 -0.17352 -2.70139 D33 -0.53493 -0.00052 0.00000 -0.15511 -0.15509 -0.69002 D34 1.60341 -0.00049 0.00000 -0.15559 -0.15656 1.44684 D35 -0.41898 0.00030 0.00000 0.16189 0.16271 -0.25627 D36 -2.11514 0.00012 0.00000 0.12732 0.12842 -1.98672 D37 1.47829 -0.00014 0.00000 0.11795 0.11781 1.59610 D38 -2.15302 0.00096 0.00000 0.13864 0.13975 -2.01326 D39 2.43401 0.00079 0.00000 0.10407 0.10547 2.53948 D40 -0.25575 0.00053 0.00000 0.09470 0.09486 -0.16089 D41 1.43747 0.00062 0.00000 0.14148 0.14130 1.57877 D42 -0.25869 0.00044 0.00000 0.10691 0.10701 -0.15168 D43 -2.94845 0.00018 0.00000 0.09754 0.09640 -2.85205 Item Value Threshold Converged? Maximum Force 0.008876 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.344883 0.001800 NO RMS Displacement 0.079567 0.001200 NO Predicted change in Energy=-2.534743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385274 1.126839 1.345982 2 1 0 -3.392529 1.070709 0.904261 3 6 0 -1.804883 2.386641 1.525294 4 1 0 -2.372052 3.274271 1.201975 5 6 0 -1.642740 -0.023694 1.513895 6 1 0 -2.048408 -1.001304 1.219904 7 6 0 -0.483621 2.525022 1.903521 8 1 0 -0.002209 3.511397 1.839953 9 6 0 0.511491 1.472537 0.340306 10 1 0 0.457981 2.383988 -0.271919 11 1 0 1.432245 1.356711 0.930638 12 6 0 -0.214707 0.346243 -0.003842 13 1 0 0.187494 -0.660926 0.180178 14 1 0 -0.964239 0.413048 -0.806290 15 1 0 -0.012203 1.829110 2.613585 16 1 0 -0.830074 -0.068554 2.255948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101285 0.000000 3 C 1.398609 2.153596 0.000000 4 H 2.152295 2.446567 1.101863 0.000000 5 C 1.379593 2.152006 2.415809 3.392014 0.000000 6 H 2.158325 2.489885 3.410387 4.287844 1.098507 7 C 2.425294 3.402248 1.381282 2.149352 2.826892 8 H 3.407217 4.280975 2.147957 2.465645 3.910822 9 C 3.085797 3.964957 2.757784 3.507640 2.873453 10 H 3.504586 4.234917 2.889728 3.312711 3.660477 11 H 3.846922 4.833315 3.448677 4.268881 3.420708 12 C 2.672586 3.383497 3.005019 3.831642 2.116520 13 H 3.342804 4.042204 3.881567 4.804281 2.352577 14 H 2.676026 3.042219 3.168286 3.768509 2.456494 15 H 2.780552 3.863103 2.170005 3.106448 2.702009 16 H 2.162326 3.113062 2.740820 3.829234 1.101400 6 7 8 9 10 6 H 0.000000 7 C 3.918018 0.000000 8 H 4.993582 1.099425 0.000000 9 C 3.666970 2.131106 2.582592 0.000000 10 H 4.468526 2.374667 2.437792 1.099284 0.000000 11 H 4.214126 2.445812 2.743572 1.099862 1.857588 12 C 2.583776 2.908165 3.669187 1.383597 2.162586 13 H 2.489206 3.683825 4.494343 2.163858 3.090154 14 H 2.698384 3.469078 4.186630 2.148250 2.488546 15 H 3.754960 1.100326 1.851674 2.359915 2.975751 16 H 1.851418 2.640241 3.697900 2.800794 3.750222 11 12 13 14 15 11 H 0.000000 12 C 2.146334 0.000000 13 H 2.486655 1.100008 0.000000 14 H 3.106534 1.100084 1.858232 0.000000 15 H 2.267577 3.015100 3.487353 3.821930 0.000000 16 H 2.984279 2.378526 2.386455 3.102780 2.097129 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 1.290694 0.652668 -0.254275 2 1 0 1.917458 1.177697 -0.992069 3 6 0 1.221807 -0.743112 -0.310499 4 1 0 1.785051 -1.262800 -1.102195 5 6 0 0.436827 1.370218 0.557705 6 1 0 0.380123 2.464798 0.484244 7 6 0 0.322736 -1.452733 0.461543 8 1 0 0.150583 -2.518068 0.251400 9 6 0 -1.528162 -0.599326 -0.160939 10 1 0 -1.526526 -1.286603 -1.018886 11 1 0 -2.058362 -0.963262 0.731324 12 6 0 -1.377994 0.763494 -0.346711 13 1 0 -1.899369 1.481191 0.303748 14 1 0 -1.104413 1.144534 -1.341772 15 1 0 0.072356 -1.140795 1.486591 16 1 0 0.087642 0.956062 1.516677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3856388 3.8485287 2.4577302 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 142.2081781090 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 -0.000612 -0.003067 -0.029818 Ang= -3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112779295158 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0053 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 -0.000633717 0.002260981 0.000275882 2 1 -0.000238390 -0.000030936 -0.000006566 3 6 -0.000024287 0.000135645 -0.000310515 4 1 -0.000045224 -0.000047417 -0.000459865 5 6 0.001042775 -0.001484781 0.000426411 6 1 -0.000526224 0.000425341 -0.000523670 7 6 0.000351639 0.000718815 0.000782067 8 1 0.000251661 -0.000137009 0.000460547 9 6 -0.000743551 -0.002139474 -0.000903205 10 1 -0.001455510 0.000026332 0.000464611 11 1 0.000497039 0.000882340 -0.000081095 12 6 0.001191339 0.001278508 -0.000487386 13 1 0.000255132 0.000312844 0.000955560 14 1 0.000172503 -0.000936712 -0.000073126 15 1 -0.000159302 -0.000600635 -0.000346871 16 1 0.000064119 -0.000663841 -0.000172778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260981 RMS 0.000754226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992332 RMS 0.000398400 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10888 0.00150 0.00908 0.01036 0.01546 Eigenvalues --- 0.01628 0.02016 0.02270 0.02529 0.03044 Eigenvalues --- 0.03332 0.03477 0.04067 0.04215 0.04411 Eigenvalues --- 0.05143 0.05292 0.05600 0.05889 0.06720 Eigenvalues --- 0.07003 0.07383 0.08948 0.09871 0.10120 Eigenvalues --- 0.10660 0.13020 0.15785 0.35999 0.37361 Eigenvalues --- 0.37766 0.38605 0.38805 0.38884 0.40052 Eigenvalues --- 0.40570 0.41549 0.42025 0.43403 0.45703 Eigenvalues --- 0.50952 0.74295 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.63849 0.53393 -0.20269 -0.16221 0.14956 A20 D13 R14 D10 D39 1 -0.14498 0.14376 -0.13729 -0.13639 0.13062 RFO step: Lambda0=3.954585868D-06 Lambda=-1.34401732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07270830 RMS(Int)= 0.00287568 Iteration 2 RMS(Cart)= 0.00354161 RMS(Int)= 0.00091334 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00091334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08113 0.00022 0.00000 0.00074 0.00074 2.08187 R2 2.64299 -0.00032 0.00000 0.00028 0.00083 2.64382 R3 2.60705 0.00199 0.00000 0.00043 0.00107 2.60812 R4 2.08222 0.00012 0.00000 0.00005 0.00005 2.08227 R5 2.61024 0.00024 0.00000 -0.00274 -0.00281 2.60743 R6 2.07588 -0.00004 0.00000 0.00026 0.00026 2.07614 R7 3.99964 0.00010 0.00000 -0.00044 -0.00060 3.99904 R8 2.08135 -0.00004 0.00000 -0.00106 -0.00106 2.08029 R9 2.07761 -0.00004 0.00000 -0.00086 -0.00086 2.07675 R10 4.02721 0.00019 0.00000 -0.02514 -0.02538 4.00183 R11 2.07932 0.00009 0.00000 0.00030 0.00030 2.07961 R12 2.07734 -0.00017 0.00000 0.00032 0.00032 2.07766 R13 2.07844 0.00028 0.00000 -0.00035 -0.00035 2.07808 R14 2.61462 -0.00145 0.00000 0.00186 0.00134 2.61596 R15 2.07871 -0.00003 0.00000 0.00015 0.00015 2.07887 R16 2.07886 -0.00012 0.00000 -0.00129 -0.00129 2.07756 A1 2.06790 0.00008 0.00000 -0.00155 -0.00164 2.06626 A2 2.09276 0.00002 0.00000 -0.00190 -0.00187 2.09089 A3 2.10859 -0.00012 0.00000 0.00393 0.00388 2.11247 A4 2.06508 -0.00022 0.00000 -0.00049 -0.00023 2.06484 A5 2.12033 0.00007 0.00000 -0.00354 -0.00431 2.11602 A6 2.08520 0.00013 0.00000 0.00302 0.00341 2.08860 A7 2.10697 -0.00005 0.00000 -0.00667 -0.00656 2.10041 A8 1.70127 -0.00009 0.00000 0.01469 0.01292 1.71419 A9 2.10959 0.00004 0.00000 0.00300 0.00324 2.11283 A10 1.78524 0.00000 0.00000 -0.00596 -0.00460 1.78063 A11 2.00043 0.00005 0.00000 0.00433 0.00419 2.00463 A12 1.56321 0.00000 0.00000 -0.01079 -0.01080 1.55241 A13 2.08621 -0.00010 0.00000 0.00537 0.00579 2.09200 A14 1.76840 -0.00041 0.00000 -0.02244 -0.02433 1.74408 A15 2.12135 0.00021 0.00000 -0.00159 -0.00167 2.11968 A16 1.76829 0.00034 0.00000 0.00152 0.00284 1.77112 A17 2.00109 0.00001 0.00000 -0.00103 -0.00117 1.99992 A18 1.53174 -0.00019 0.00000 0.01529 0.01538 1.54712 A19 1.54710 -0.00070 0.00000 0.02622 0.02845 1.57556 A20 1.62003 -0.00059 0.00000 -0.03448 -0.03309 1.58694 A21 1.91707 0.00090 0.00000 0.01041 0.00623 1.92330 A22 2.01196 0.00001 0.00000 0.00484 0.00491 2.01686 A23 2.10699 -0.00015 0.00000 -0.01380 -0.01394 2.09305 A24 2.07964 0.00027 0.00000 0.00798 0.00849 2.08813 A25 1.89446 -0.00031 0.00000 0.01896 0.01489 1.90935 A26 1.53749 0.00014 0.00000 0.01497 0.01718 1.55467 A27 1.64485 -0.00010 0.00000 -0.03753 -0.03617 1.60868 A28 2.10809 -0.00007 0.00000 -0.01401 -0.01416 2.09393 A29 2.08244 0.00023 0.00000 0.01146 0.01212 2.09456 A30 2.01169 -0.00005 0.00000 0.00349 0.00340 2.01510 D1 -0.01720 -0.00015 0.00000 0.00745 0.00747 -0.00973 D2 -2.98808 -0.00006 0.00000 0.01397 0.01458 -2.97350 D3 2.94559 -0.00022 0.00000 0.01032 0.00967 2.95526 D4 -0.02529 -0.00014 0.00000 0.01683 0.01678 -0.00851 D5 -0.00992 0.00005 0.00000 0.00726 0.00752 -0.00240 D6 1.89467 -0.00002 0.00000 0.00763 0.00832 1.90299 D7 -2.74813 -0.00007 0.00000 0.00438 0.00405 -2.74409 D8 -2.97018 0.00012 0.00000 0.00431 0.00526 -2.96493 D9 -1.06559 0.00005 0.00000 0.00469 0.00606 -1.05953 D10 0.57479 0.00000 0.00000 0.00143 0.00178 0.57657 D11 2.92718 -0.00008 0.00000 0.01779 0.01693 2.94411 D12 1.00585 -0.00017 0.00000 0.02886 0.02751 1.03336 D13 -0.64120 0.00026 0.00000 0.02507 0.02481 -0.61639 D14 -0.04177 0.00005 0.00000 0.02472 0.02449 -0.01728 D15 -1.96311 -0.00005 0.00000 0.03579 0.03508 -1.92803 D16 2.67303 0.00039 0.00000 0.03200 0.03238 2.70540 D17 1.12244 -0.00039 0.00000 -0.12361 -0.12360 0.99883 D18 -3.03257 -0.00046 0.00000 -0.12976 -0.12938 3.12123 D19 -1.02205 -0.00050 0.00000 -0.12519 -0.12508 -1.14713 D20 -3.00053 -0.00047 0.00000 -0.12740 -0.12751 -3.12803 D21 -0.87235 -0.00054 0.00000 -0.13355 -0.13328 -1.00564 D22 1.13817 -0.00058 0.00000 -0.12899 -0.12898 1.00919 D23 -0.99114 -0.00042 0.00000 -0.12607 -0.12611 -1.11725 D24 1.13704 -0.00049 0.00000 -0.13222 -0.13189 1.00515 D25 -3.13562 -0.00053 0.00000 -0.12766 -0.12758 3.01998 D26 1.45696 -0.00061 0.00000 -0.14086 -0.14022 1.31674 D27 -2.81485 -0.00062 0.00000 -0.13477 -0.13457 -2.94942 D28 -0.67799 -0.00034 0.00000 -0.13881 -0.13852 -0.81651 D29 -0.69945 -0.00047 0.00000 -0.13889 -0.13859 -0.83803 D30 1.31192 -0.00049 0.00000 -0.13281 -0.13294 1.17898 D31 -2.83440 -0.00020 0.00000 -0.13685 -0.13689 -2.97129 D32 -2.70139 -0.00046 0.00000 -0.14100 -0.14075 -2.84214 D33 -0.69002 -0.00048 0.00000 -0.13492 -0.13511 -0.82512 D34 1.44684 -0.00019 0.00000 -0.13896 -0.13906 1.30779 D35 -0.25627 0.00017 0.00000 0.14933 0.15001 -0.10626 D36 -1.98672 0.00023 0.00000 0.12437 0.12528 -1.86143 D37 1.59610 -0.00005 0.00000 0.12099 0.12086 1.71696 D38 -2.01326 0.00052 0.00000 0.11596 0.11687 -1.89639 D39 2.53948 0.00058 0.00000 0.09099 0.09214 2.63162 D40 -0.16089 0.00030 0.00000 0.08762 0.08772 -0.07317 D41 1.57877 0.00017 0.00000 0.11712 0.11694 1.69571 D42 -0.15168 0.00023 0.00000 0.09215 0.09221 -0.05947 D43 -2.85205 -0.00004 0.00000 0.08878 0.08778 -2.76426 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.280678 0.001800 NO RMS Displacement 0.072550 0.001200 NO Predicted change in Energy=-9.685546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383296 1.150314 1.330028 2 1 0 -3.383050 1.122151 0.868087 3 6 0 -1.782436 2.396198 1.539988 4 1 0 -2.329573 3.299702 1.226165 5 6 0 -1.670937 -0.020166 1.495441 6 1 0 -2.096666 -0.979584 1.170954 7 6 0 -0.462380 2.497628 1.928569 8 1 0 0.040686 3.474471 1.907650 9 6 0 0.472687 1.507273 0.307028 10 1 0 0.309452 2.387337 -0.331437 11 1 0 1.429293 1.485181 0.848970 12 6 0 -0.184074 0.320885 0.028732 13 1 0 0.278257 -0.639882 0.299611 14 1 0 -0.919747 0.277928 -0.787122 15 1 0 -0.005523 1.761758 2.607423 16 1 0 -0.876421 -0.099153 2.253304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101676 0.000000 3 C 1.399050 2.153279 0.000000 4 H 2.152566 2.445355 1.101891 0.000000 5 C 1.380160 2.151695 2.419345 3.395267 0.000000 6 H 2.154977 2.482700 3.410400 4.285975 1.098644 7 C 2.421452 3.398069 1.379794 2.150141 2.826217 8 H 3.407498 4.282063 2.149796 2.472467 3.913063 9 C 3.054602 3.915331 2.719551 3.451127 2.887996 10 H 3.397291 4.083396 2.806831 3.197341 3.613239 11 H 3.857381 4.826054 3.409202 4.190923 3.506483 12 C 2.686616 3.402939 3.024166 3.861394 2.116202 13 H 3.369039 4.102815 3.873341 4.814520 2.369264 14 H 2.717602 3.085497 3.262934 3.895132 2.421413 15 H 2.767564 3.852542 2.167799 3.110362 2.680553 16 H 2.164320 3.113454 2.748901 3.836519 1.100841 6 7 8 9 10 6 H 0.000000 7 C 3.916105 0.000000 8 H 4.994957 1.098970 0.000000 9 C 3.678641 2.117676 2.572642 0.000000 10 H 4.402583 2.390714 2.503519 1.099452 0.000000 11 H 4.314061 2.401876 2.646944 1.099674 1.860454 12 C 2.579515 2.902593 3.677766 1.384305 2.154882 13 H 2.552429 3.611927 4.423814 2.155953 3.092450 14 H 2.607784 3.537122 4.289769 2.155766 2.483583 15 H 3.735141 1.100485 1.850731 2.363317 3.021168 16 H 1.853547 2.649558 3.705583 2.861588 3.777540 11 12 13 14 15 11 H 0.000000 12 C 2.152052 0.000000 13 H 2.478421 1.100089 0.000000 14 H 3.106806 1.099399 1.859725 0.000000 15 H 2.286340 2.959332 3.342814 3.815822 0.000000 16 H 3.130269 2.367381 2.332935 3.064027 2.084911 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 1.265852 0.678504 -0.276192 2 1 0 1.865635 1.201998 -1.037706 3 6 0 1.235598 -0.720031 -0.299148 4 1 0 1.805793 -1.242181 -1.084259 5 6 0 0.409368 1.395560 0.534431 6 1 0 0.324490 2.485501 0.425610 7 6 0 0.357166 -1.429879 0.493509 8 1 0 0.218596 -2.507371 0.327546 9 6 0 -1.481848 -0.654515 -0.214581 10 1 0 -1.391199 -1.259502 -1.128128 11 1 0 -2.022604 -1.129140 0.617043 12 6 0 -1.420293 0.726262 -0.291821 13 1 0 -1.957585 1.342400 0.444311 14 1 0 -1.212199 1.214387 -1.254686 15 1 0 0.085067 -1.083192 1.501892 16 1 0 0.088945 1.001694 1.511186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753512 3.8734371 2.4639190 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 142.2844613243 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.000473 -0.001180 -0.015195 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111873026632 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0052 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 -0.000852160 0.002582184 0.000486266 2 1 -0.000087099 -0.000038945 0.000135185 3 6 -0.002759925 -0.001159870 -0.001057162 4 1 -0.000042634 -0.000005001 -0.000007128 5 6 0.000925567 -0.000786992 -0.000249929 6 1 -0.000123630 0.000158710 -0.000155147 7 6 0.002163742 0.000650669 0.000708943 8 1 0.000159947 0.000178762 0.000161934 9 6 -0.001045163 -0.001486810 -0.001265568 10 1 -0.000235032 0.000339485 0.000435544 11 1 0.000578483 0.000359671 -0.000368832 12 6 0.001255039 0.000598977 0.000907611 13 1 0.000051676 -0.000216946 -0.000083413 14 1 0.000369768 -0.000198765 -0.000233977 15 1 -0.000111721 -0.000316145 0.000160242 16 1 -0.000246857 -0.000658981 0.000425432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759925 RMS 0.000850964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450410 RMS 0.000418346 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10929 0.00173 0.00945 0.01013 0.01524 Eigenvalues --- 0.01627 0.01813 0.02279 0.02546 0.03033 Eigenvalues --- 0.03343 0.03471 0.04012 0.04214 0.04416 Eigenvalues --- 0.05224 0.05316 0.05571 0.05885 0.06735 Eigenvalues --- 0.07025 0.07470 0.09073 0.09789 0.10028 Eigenvalues --- 0.10493 0.13317 0.15793 0.35911 0.37369 Eigenvalues --- 0.37807 0.38605 0.38806 0.38899 0.40075 Eigenvalues --- 0.40576 0.41558 0.42027 0.43381 0.45803 Eigenvalues --- 0.51030 0.74923 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 -0.63818 -0.53584 0.20278 0.16362 -0.14728 A20 D13 D10 R14 D41 1 0.14186 -0.14154 0.13766 0.13697 0.13369 RFO step: Lambda0=1.777804448D-07 Lambda=-3.99774931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04030745 RMS(Int)= 0.00087173 Iteration 2 RMS(Cart)= 0.00109535 RMS(Int)= 0.00029339 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00029339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08187 0.00002 0.00000 0.00016 0.00016 2.08203 R2 2.64382 -0.00125 0.00000 -0.00542 -0.00521 2.63861 R3 2.60812 0.00189 0.00000 0.00777 0.00783 2.61595 R4 2.08227 0.00002 0.00000 -0.00022 -0.00022 2.08205 R5 2.60743 0.00245 0.00000 0.00820 0.00836 2.61579 R6 2.07614 -0.00004 0.00000 0.00049 0.00049 2.07663 R7 3.99904 0.00065 0.00000 0.00889 0.00882 4.00786 R8 2.08029 0.00016 0.00000 0.00021 0.00021 2.08050 R9 2.07675 0.00023 0.00000 -0.00014 -0.00014 2.07661 R10 4.00183 0.00064 0.00000 0.00388 0.00381 4.00563 R11 2.07961 0.00026 0.00000 0.00045 0.00045 2.08006 R12 2.07766 0.00005 0.00000 0.00006 0.00006 2.07773 R13 2.07808 0.00031 0.00000 0.00139 0.00139 2.07947 R14 2.61596 -0.00084 0.00000 -0.00478 -0.00499 2.61096 R15 2.07887 0.00019 0.00000 0.00069 0.00069 2.07956 R16 2.07756 -0.00007 0.00000 0.00029 0.00029 2.07786 A1 2.06626 0.00005 0.00000 0.00134 0.00145 2.06771 A2 2.09089 0.00004 0.00000 -0.00273 -0.00260 2.08830 A3 2.11247 -0.00012 0.00000 0.00129 0.00102 2.11349 A4 2.06484 -0.00001 0.00000 0.00486 0.00492 2.06976 A5 2.11602 -0.00009 0.00000 -0.00453 -0.00470 2.11133 A6 2.08860 0.00008 0.00000 0.00006 0.00015 2.08875 A7 2.10041 -0.00020 0.00000 -0.00633 -0.00613 2.09427 A8 1.71419 0.00033 0.00000 0.01723 0.01662 1.73081 A9 2.11283 0.00017 0.00000 0.00636 0.00621 2.11903 A10 1.78063 -0.00002 0.00000 -0.00923 -0.00882 1.77181 A11 2.00463 -0.00012 0.00000 -0.00407 -0.00411 2.00052 A12 1.55241 0.00007 0.00000 0.00247 0.00244 1.55485 A13 2.09200 -0.00002 0.00000 0.00051 0.00060 2.09260 A14 1.74408 0.00003 0.00000 -0.00607 -0.00665 1.73742 A15 2.11968 -0.00006 0.00000 -0.00455 -0.00454 2.11514 A16 1.77112 0.00015 0.00000 0.00000 0.00038 1.77151 A17 1.99992 0.00005 0.00000 0.00378 0.00375 2.00367 A18 1.54712 -0.00009 0.00000 0.00714 0.00718 1.55430 A19 1.57556 -0.00033 0.00000 0.00856 0.00910 1.58466 A20 1.58694 -0.00003 0.00000 -0.00953 -0.00893 1.57801 A21 1.92330 0.00024 0.00000 -0.00464 -0.00605 1.91725 A22 2.01686 -0.00022 0.00000 -0.00257 -0.00261 2.01425 A23 2.09305 0.00022 0.00000 0.00404 0.00413 2.09718 A24 2.08813 0.00003 0.00000 0.00080 0.00086 2.08900 A25 1.90935 0.00003 0.00000 0.01013 0.00873 1.91808 A26 1.55467 0.00021 0.00000 0.01561 0.01609 1.57076 A27 1.60868 -0.00005 0.00000 -0.02279 -0.02215 1.58653 A28 2.09393 0.00019 0.00000 -0.00145 -0.00144 2.09249 A29 2.09456 -0.00018 0.00000 0.00214 0.00222 2.09678 A30 2.01510 -0.00010 0.00000 -0.00226 -0.00222 2.01288 D1 -0.00973 0.00005 0.00000 0.00800 0.00800 -0.00173 D2 -2.97350 0.00013 0.00000 0.00541 0.00558 -2.96793 D3 2.95526 -0.00013 0.00000 0.00706 0.00689 2.96215 D4 -0.00851 -0.00005 0.00000 0.00447 0.00447 -0.00405 D5 -0.00240 -0.00003 0.00000 0.01535 0.01542 0.01302 D6 1.90299 0.00009 0.00000 0.01345 0.01360 1.91659 D7 -2.74409 0.00040 0.00000 0.02810 0.02801 -2.71607 D8 -2.96493 0.00015 0.00000 0.01589 0.01613 -2.94879 D9 -1.05953 0.00027 0.00000 0.01399 0.01431 -1.04522 D10 0.57657 0.00058 0.00000 0.02864 0.02873 0.60530 D11 2.94411 -0.00002 0.00000 0.00923 0.00898 2.95309 D12 1.03336 -0.00022 0.00000 0.01311 0.01273 1.04609 D13 -0.61639 -0.00011 0.00000 0.00941 0.00934 -0.60705 D14 -0.01728 0.00007 0.00000 0.00613 0.00606 -0.01122 D15 -1.92803 -0.00013 0.00000 0.01001 0.00981 -1.91822 D16 2.70540 -0.00002 0.00000 0.00631 0.00642 2.71182 D17 0.99883 -0.00020 0.00000 -0.07538 -0.07556 0.92327 D18 3.12123 0.00010 0.00000 -0.06864 -0.06859 3.05264 D19 -1.14713 0.00001 0.00000 -0.07037 -0.07048 -1.21760 D20 -3.12803 -0.00030 0.00000 -0.07899 -0.07913 3.07602 D21 -1.00564 0.00000 0.00000 -0.07226 -0.07216 -1.07780 D22 1.00919 -0.00009 0.00000 -0.07399 -0.07405 0.93514 D23 -1.11725 -0.00040 0.00000 -0.08335 -0.08349 -1.20073 D24 1.00515 -0.00011 0.00000 -0.07661 -0.07652 0.92863 D25 3.01998 -0.00020 0.00000 -0.07834 -0.07841 2.94157 D26 1.31674 0.00005 0.00000 -0.06965 -0.06959 1.24716 D27 -2.94942 -0.00018 0.00000 -0.07217 -0.07219 -3.02161 D28 -0.81651 -0.00010 0.00000 -0.07670 -0.07662 -0.89313 D29 -0.83803 0.00001 0.00000 -0.06802 -0.06800 -0.90603 D30 1.17898 -0.00022 0.00000 -0.07054 -0.07059 1.10839 D31 -2.97129 -0.00014 0.00000 -0.07507 -0.07502 -3.04631 D32 -2.84214 -0.00003 0.00000 -0.07341 -0.07340 -2.91554 D33 -0.82512 -0.00026 0.00000 -0.07593 -0.07600 -0.90112 D34 1.30779 -0.00018 0.00000 -0.08046 -0.08043 1.22736 D35 -0.10626 0.00028 0.00000 0.08759 0.08751 -0.01875 D36 -1.86143 -0.00009 0.00000 0.06223 0.06235 -1.79909 D37 1.71696 0.00016 0.00000 0.06686 0.06663 1.78359 D38 -1.89639 0.00043 0.00000 0.07789 0.07803 -1.81835 D39 2.63162 0.00005 0.00000 0.05253 0.05287 2.68449 D40 -0.07317 0.00030 0.00000 0.05716 0.05716 -0.01602 D41 1.69571 0.00042 0.00000 0.07289 0.07269 1.76840 D42 -0.05947 0.00005 0.00000 0.04753 0.04753 -0.01194 D43 -2.76426 0.00029 0.00000 0.05216 0.05181 -2.71245 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.139859 0.001800 NO RMS Displacement 0.040275 0.001200 NO Predicted change in Energy=-2.281878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388750 1.167377 1.326817 2 1 0 -3.387145 1.150743 0.861185 3 6 0 -1.778405 2.403404 1.548964 4 1 0 -2.315198 3.317836 1.249685 5 6 0 -1.686480 -0.015206 1.483689 6 1 0 -2.120114 -0.962225 1.133389 7 6 0 -0.452347 2.483371 1.937852 8 1 0 0.061291 3.454834 1.936290 9 6 0 0.457994 1.521360 0.282890 10 1 0 0.237245 2.385345 -0.360281 11 1 0 1.432755 1.549137 0.792766 12 6 0 -0.157782 0.306764 0.049290 13 1 0 0.333447 -0.626530 0.363381 14 1 0 -0.882229 0.203918 -0.771454 15 1 0 -0.005947 1.726114 2.600327 16 1 0 -0.912061 -0.124203 2.258601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101763 0.000000 3 C 1.396293 2.151800 0.000000 4 H 2.153099 2.448733 1.101772 0.000000 5 C 1.384303 2.153882 2.421236 3.399884 0.000000 6 H 2.155176 2.478729 3.408361 4.286083 1.098905 7 C 2.419682 3.398256 1.384217 2.154094 2.823514 8 H 3.406849 4.284436 2.154068 2.477478 3.911614 9 C 3.052711 3.906005 2.717062 3.442763 2.898573 10 H 3.350462 4.019008 2.776399 3.158559 3.586584 11 H 3.877480 4.836820 3.407808 4.169439 3.557270 12 C 2.711079 3.435150 3.044887 3.893834 2.120868 13 H 3.399510 4.153229 3.878921 4.833103 2.389333 14 H 2.756918 3.136334 3.320423 3.979308 2.404268 15 H 2.758943 3.845538 2.169261 3.112950 2.665195 16 H 2.171868 3.115172 2.764585 3.851537 1.100952 6 7 8 9 10 6 H 0.000000 7 C 3.911615 0.000000 8 H 4.991351 1.098893 0.000000 9 C 3.679427 2.119691 2.574767 0.000000 10 H 4.358258 2.401367 2.539489 1.099485 0.000000 11 H 4.364154 2.395334 2.611559 1.100411 1.859570 12 C 2.576111 2.896732 3.676833 1.381663 2.155062 13 H 2.593369 3.573222 4.382424 2.153003 3.099085 14 H 2.553561 3.566657 4.334808 2.154876 2.486144 15 H 3.721393 1.100720 1.853089 2.372273 3.042848 16 H 1.851425 2.667144 3.723009 2.913480 3.804902 11 12 13 14 15 11 H 0.000000 12 C 2.150827 0.000000 13 H 2.475152 1.100453 0.000000 14 H 3.100895 1.099555 1.858860 0.000000 15 H 2.316994 2.923251 3.264054 3.801823 0.000000 16 H 3.232166 2.373968 2.322818 3.047915 2.088418 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 1.265537 0.683676 -0.285726 2 1 0 1.859952 1.204139 -1.053625 3 6 0 1.247953 -0.712497 -0.290603 4 1 0 1.827134 -1.244358 -1.062339 5 6 0 0.399907 1.406749 0.516860 6 1 0 0.299342 2.492195 0.377984 7 6 0 0.366515 -1.416563 0.511529 8 1 0 0.240592 -2.498801 0.368451 9 6 0 -1.468471 -0.673778 -0.246222 10 1 0 -1.329251 -1.238317 -1.179379 11 1 0 -2.018875 -1.201458 0.547196 12 6 0 -1.445320 0.707616 -0.260594 13 1 0 -1.985691 1.273240 0.513398 14 1 0 -1.272528 1.247067 -1.203015 15 1 0 0.083445 -1.046638 1.508831 16 1 0 0.099156 1.041719 1.511042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3819598 3.8497253 2.4549708 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 142.1853680322 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001236 0.000189 -0.005714 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111685425321 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 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 0.000946687 -0.002613915 0.000137522 2 1 0.000048282 -0.000119490 0.000020265 3 6 0.002601255 0.000378272 0.000888715 4 1 0.000060858 -0.000140228 0.000025942 5 6 -0.000967490 0.001657028 -0.000751485 6 1 -0.000183787 0.000128230 0.000024220 7 6 -0.001697538 0.000375919 -0.000904764 8 1 0.000039590 -0.000070679 0.000033583 9 6 0.000455461 0.001272618 0.000921172 10 1 -0.000070016 0.000050035 0.000087767 11 1 0.000070019 0.000447893 -0.000118926 12 6 -0.001114330 -0.001673968 0.000264511 13 1 -0.000178724 -0.000053200 -0.000076997 14 1 0.000161925 -0.000017109 -0.000152578 15 1 0.000036882 0.000046214 -0.000174651 16 1 -0.000209074 0.000332378 -0.000224297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613915 RMS 0.000803481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523991 RMS 0.000450146 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10954 0.00102 0.00909 0.01016 0.01442 Eigenvalues --- 0.01556 0.01658 0.02287 0.02553 0.03011 Eigenvalues --- 0.03350 0.03480 0.03968 0.04227 0.04451 Eigenvalues --- 0.05211 0.05415 0.05602 0.05901 0.06743 Eigenvalues --- 0.07045 0.07499 0.09089 0.09779 0.10053 Eigenvalues --- 0.10477 0.13449 0.15807 0.36010 0.37403 Eigenvalues --- 0.37832 0.38606 0.38806 0.38907 0.40093 Eigenvalues --- 0.40584 0.41559 0.42025 0.43402 0.45854 Eigenvalues --- 0.51106 0.75248 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.63875 0.53572 -0.20414 -0.16463 0.14583 D13 A20 D10 D41 R14 1 0.13986 -0.13892 -0.13852 -0.13742 -0.13656 RFO step: Lambda0=1.223463457D-06 Lambda=-1.38056058D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02681720 RMS(Int)= 0.00039793 Iteration 2 RMS(Cart)= 0.00048295 RMS(Int)= 0.00012670 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08203 -0.00005 0.00000 0.00039 0.00039 2.08242 R2 2.63861 0.00106 0.00000 0.00506 0.00514 2.64375 R3 2.61595 -0.00252 0.00000 -0.01067 -0.01058 2.60538 R4 2.08205 -0.00015 0.00000 0.00019 0.00019 2.08224 R5 2.61579 -0.00206 0.00000 -0.01186 -0.01187 2.60392 R6 2.07663 -0.00005 0.00000 -0.00013 -0.00013 2.07650 R7 4.00786 -0.00052 0.00000 0.00117 0.00112 4.00898 R8 2.08050 -0.00034 0.00000 -0.00055 -0.00055 2.07995 R9 2.07661 -0.00004 0.00000 -0.00016 -0.00016 2.07645 R10 4.00563 -0.00066 0.00000 -0.00578 -0.00578 3.99986 R11 2.08006 -0.00012 0.00000 0.00012 0.00012 2.08018 R12 2.07773 0.00000 0.00000 0.00055 0.00055 2.07827 R13 2.07947 0.00002 0.00000 -0.00073 -0.00073 2.07875 R14 2.61096 0.00180 0.00000 0.00571 0.00563 2.61660 R15 2.07956 -0.00006 0.00000 -0.00052 -0.00052 2.07903 R16 2.07786 0.00001 0.00000 0.00003 0.00003 2.07789 A1 2.06771 0.00001 0.00000 -0.00325 -0.00328 2.06443 A2 2.08830 -0.00025 0.00000 0.00041 0.00040 2.08870 A3 2.11349 0.00025 0.00000 0.00314 0.00316 2.11664 A4 2.06976 -0.00031 0.00000 -0.00606 -0.00602 2.06374 A5 2.11133 0.00059 0.00000 0.00609 0.00600 2.11732 A6 2.08875 -0.00027 0.00000 -0.00025 -0.00020 2.08855 A7 2.09427 0.00005 0.00000 0.00410 0.00407 2.09835 A8 1.73081 0.00000 0.00000 0.00385 0.00357 1.73438 A9 2.11903 -0.00025 0.00000 -0.00684 -0.00680 2.11223 A10 1.77181 0.00007 0.00000 0.00645 0.00662 1.77843 A11 2.00052 0.00016 0.00000 0.00371 0.00372 2.00424 A12 1.55485 0.00000 0.00000 -0.01387 -0.01390 1.54096 A13 2.09260 0.00020 0.00000 0.00615 0.00619 2.09880 A14 1.73742 -0.00024 0.00000 -0.01159 -0.01181 1.72561 A15 2.11514 -0.00010 0.00000 0.00106 0.00097 2.11611 A16 1.77151 0.00009 0.00000 0.00183 0.00201 1.77351 A17 2.00367 -0.00005 0.00000 -0.00234 -0.00237 2.00130 A18 1.55430 -0.00001 0.00000 -0.00238 -0.00236 1.55194 A19 1.58466 0.00006 0.00000 0.01107 0.01137 1.59603 A20 1.57801 -0.00020 0.00000 -0.01257 -0.01237 1.56563 A21 1.91725 0.00001 0.00000 0.00110 0.00056 1.91781 A22 2.01425 -0.00016 0.00000 0.00198 0.00200 2.01625 A23 2.09718 -0.00024 0.00000 -0.00940 -0.00941 2.08777 A24 2.08900 0.00044 0.00000 0.00770 0.00776 2.09676 A25 1.91808 -0.00023 0.00000 0.00229 0.00168 1.91976 A26 1.57076 0.00009 0.00000 0.00816 0.00846 1.57922 A27 1.58653 0.00014 0.00000 -0.00382 -0.00362 1.58292 A28 2.09249 0.00026 0.00000 -0.00064 -0.00066 2.09183 A29 2.09678 -0.00019 0.00000 -0.00478 -0.00470 2.09208 A30 2.01288 -0.00007 0.00000 0.00291 0.00288 2.01576 D1 -0.00173 -0.00002 0.00000 0.00734 0.00737 0.00564 D2 -2.96793 -0.00005 0.00000 0.00879 0.00890 -2.95902 D3 2.96215 0.00005 0.00000 0.00926 0.00920 2.97135 D4 -0.00405 0.00002 0.00000 0.01072 0.01074 0.00669 D5 0.01302 -0.00007 0.00000 -0.00698 -0.00694 0.00608 D6 1.91659 0.00004 0.00000 0.00492 0.00505 1.92164 D7 -2.71607 -0.00001 0.00000 -0.01062 -0.01065 -2.72672 D8 -2.94879 -0.00016 0.00000 -0.00857 -0.00844 -2.95723 D9 -1.04522 -0.00006 0.00000 0.00333 0.00355 -1.04167 D10 0.60530 -0.00010 0.00000 -0.01221 -0.01215 0.59315 D11 2.95309 -0.00001 0.00000 -0.00157 -0.00168 2.95140 D12 1.04609 -0.00004 0.00000 0.00162 0.00148 1.04757 D13 -0.60705 0.00014 0.00000 0.01143 0.01140 -0.59565 D14 -0.01122 -0.00004 0.00000 0.00047 0.00044 -0.01079 D15 -1.91822 -0.00007 0.00000 0.00366 0.00360 -1.91462 D16 2.71182 0.00012 0.00000 0.01346 0.01353 2.72535 D17 0.92327 -0.00035 0.00000 -0.05114 -0.05111 0.87216 D18 3.05264 -0.00007 0.00000 -0.04784 -0.04779 3.00485 D19 -1.21760 -0.00014 0.00000 -0.04482 -0.04481 -1.26241 D20 3.07602 -0.00027 0.00000 -0.04329 -0.04325 3.03277 D21 -1.07780 0.00001 0.00000 -0.03999 -0.03994 -1.11773 D22 0.93514 -0.00006 0.00000 -0.03697 -0.03695 0.89819 D23 -1.20073 -0.00010 0.00000 -0.04201 -0.04200 -1.24273 D24 0.92863 0.00018 0.00000 -0.03871 -0.03868 0.88995 D25 2.94157 0.00011 0.00000 -0.03569 -0.03569 2.90588 D26 1.24716 0.00016 0.00000 -0.04897 -0.04890 1.19825 D27 -3.02161 -0.00001 0.00000 -0.04706 -0.04706 -3.06867 D28 -0.89313 0.00039 0.00000 -0.04383 -0.04378 -0.93690 D29 -0.90603 0.00000 0.00000 -0.05208 -0.05205 -0.95808 D30 1.10839 -0.00017 0.00000 -0.05017 -0.05020 1.05819 D31 -3.04631 0.00023 0.00000 -0.04694 -0.04692 -3.09323 D32 -2.91554 0.00004 0.00000 -0.04931 -0.04926 -2.96480 D33 -0.90112 -0.00013 0.00000 -0.04740 -0.04742 -0.94854 D34 1.22736 0.00027 0.00000 -0.04417 -0.04414 1.18322 D35 -0.01875 0.00014 0.00000 0.05699 0.05708 0.03833 D36 -1.79909 0.00005 0.00000 0.04555 0.04567 -1.75342 D37 1.78359 0.00007 0.00000 0.05131 0.05128 1.83487 D38 -1.81835 0.00019 0.00000 0.04702 0.04715 -1.77121 D39 2.68449 0.00009 0.00000 0.03558 0.03574 2.72023 D40 -0.01602 0.00011 0.00000 0.04134 0.04135 0.02533 D41 1.76840 0.00012 0.00000 0.04578 0.04575 1.81415 D42 -0.01194 0.00002 0.00000 0.03434 0.03434 0.02240 D43 -2.71245 0.00005 0.00000 0.04010 0.03995 -2.67250 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.110006 0.001800 NO RMS Displacement 0.026813 0.001200 NO Predicted change in Energy=-7.196261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385091 1.172074 1.319763 2 1 0 -3.379584 1.171521 0.845086 3 6 0 -1.764840 2.403288 1.557745 4 1 0 -2.299227 3.321491 1.265418 5 6 0 -1.701469 -0.015310 1.473423 6 1 0 -2.142635 -0.957412 1.119506 7 6 0 -0.445130 2.476929 1.947164 8 1 0 0.076033 3.444233 1.956905 9 6 0 0.442105 1.531671 0.274013 10 1 0 0.179033 2.377156 -0.378254 11 1 0 1.424593 1.598989 0.764159 12 6 0 -0.146780 0.296220 0.063991 13 1 0 0.360371 -0.617678 0.407466 14 1 0 -0.854510 0.161059 -0.766617 15 1 0 0.003229 1.707006 2.593631 16 1 0 -0.929827 -0.129195 2.249989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101969 0.000000 3 C 1.399012 2.152332 0.000000 4 H 2.151818 2.442585 1.101873 0.000000 5 C 1.378706 2.149289 2.420896 3.396295 0.000000 6 H 2.152580 2.477439 3.410145 4.284254 1.098837 7 C 2.420687 3.395539 1.377935 2.148428 2.830913 8 H 3.409660 4.282832 2.152140 2.476909 3.919401 9 C 3.035777 3.880869 2.697831 3.420708 2.902868 10 H 3.303061 3.951439 2.743614 3.120128 3.562146 11 H 3.873582 4.823836 3.383660 4.133414 3.589049 12 C 2.711848 3.439081 3.047812 3.902400 2.121463 13 H 3.401920 4.168933 3.868578 4.829762 2.397977 14 H 2.778095 3.161426 3.355436 4.025507 2.401296 15 H 2.759160 3.845462 2.164240 3.109987 2.669688 16 H 2.162501 3.109167 2.754980 3.840816 1.100661 6 7 8 9 10 6 H 0.000000 7 C 3.919342 0.000000 8 H 4.999820 1.098810 0.000000 9 C 3.686635 2.116633 2.573718 0.000000 10 H 4.330447 2.409793 2.569480 1.099774 0.000000 11 H 4.403019 2.380366 2.578019 1.100025 1.860664 12 C 2.582468 2.896696 3.680048 1.384643 2.152215 13 H 2.624396 3.549098 4.356688 2.155039 3.101495 14 H 2.543168 3.591024 4.366086 2.154692 2.475908 15 H 3.725172 1.100784 1.851669 2.367273 3.051575 16 H 1.853331 2.668054 3.723847 2.923210 3.797239 11 12 13 14 15 11 H 0.000000 12 C 2.157928 0.000000 13 H 2.484635 1.100176 0.000000 14 H 3.099230 1.099572 1.860332 0.000000 15 H 2.319248 2.900328 3.211079 3.796964 0.000000 16 H 3.276829 2.360663 2.301764 3.031473 2.088138 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 1.249018 0.700894 -0.292124 2 1 0 1.831586 1.218961 -1.070941 3 6 0 1.252548 -0.698078 -0.282138 4 1 0 1.842277 -1.223515 -1.050422 5 6 0 0.384464 1.420172 0.505382 6 1 0 0.271781 2.503797 0.362205 7 6 0 0.387098 -1.410708 0.519022 8 1 0 0.276938 -2.495960 0.386826 9 6 0 -1.445227 -0.697762 -0.264833 10 1 0 -1.273401 -1.220628 -1.216984 11 1 0 -1.989140 -1.271900 0.499746 12 6 0 -1.462243 0.686508 -0.237596 13 1 0 -2.003752 1.211884 0.563112 14 1 0 -1.328102 1.254223 -1.169672 15 1 0 0.085575 -1.035562 1.509010 16 1 0 0.092290 1.052549 1.500843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714198 3.8710941 2.4582312 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 142.2524300597 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000348 -0.000527 -0.007916 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111722042867 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0052 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 -0.001585922 0.002341671 -0.000323341 2 1 -0.000069253 0.000087741 0.000065924 3 6 -0.003980752 -0.000119088 -0.001062060 4 1 -0.000110554 0.000109031 -0.000107001 5 6 0.001126472 -0.001814018 0.000951768 6 1 0.000124249 0.000096291 -0.000140422 7 6 0.003015290 0.000136300 0.001407033 8 1 -0.000150304 0.000214406 0.000037621 9 6 -0.000682989 -0.002766827 -0.001408524 10 1 0.000425689 0.000228793 0.000269762 11 1 -0.000032586 -0.000049911 -0.000053235 12 6 0.002136732 0.002363842 -0.000420852 13 1 -0.000255544 -0.000052130 -0.000183822 14 1 -0.000234907 -0.000195517 0.000365258 15 1 0.000218366 -0.000030611 0.000230690 16 1 0.000056014 -0.000549974 0.000371200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980752 RMS 0.001149611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003725715 RMS 0.000603617 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10979 -0.00083 0.01004 0.01038 0.01352 Eigenvalues --- 0.01565 0.01669 0.02296 0.02558 0.02997 Eigenvalues --- 0.03353 0.03488 0.03963 0.04288 0.04428 Eigenvalues --- 0.05173 0.05464 0.05586 0.05880 0.06745 Eigenvalues --- 0.07018 0.07531 0.09008 0.09790 0.10065 Eigenvalues --- 0.10486 0.13484 0.15818 0.36212 0.37491 Eigenvalues --- 0.37843 0.38607 0.38804 0.38908 0.40099 Eigenvalues --- 0.40579 0.41561 0.42024 0.43460 0.45929 Eigenvalues --- 0.51027 0.75439 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.63879 0.53554 -0.19868 -0.16564 0.14590 D10 D13 A20 R14 D39 1 -0.14012 0.13951 -0.13726 -0.13679 0.13350 RFO step: Lambda0=6.951155362D-06 Lambda=-8.39033647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07948242 RMS(Int)= 0.00350239 Iteration 2 RMS(Cart)= 0.00432802 RMS(Int)= 0.00110943 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00110942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08242 0.00003 0.00000 -0.00027 -0.00027 2.08215 R2 2.64375 -0.00063 0.00000 -0.01108 -0.01000 2.63375 R3 2.60538 0.00281 0.00000 0.02463 0.02495 2.63033 R4 2.08224 0.00017 0.00000 -0.00139 -0.00139 2.08084 R5 2.60392 0.00373 0.00000 0.04104 0.04180 2.64572 R6 2.07650 -0.00009 0.00000 0.00080 0.00080 2.07730 R7 4.00898 0.00099 0.00000 -0.00406 -0.00419 4.00479 R8 2.07995 0.00036 0.00000 0.00064 0.00064 2.08059 R9 2.07645 0.00012 0.00000 -0.00079 -0.00079 2.07566 R10 3.99986 0.00126 0.00000 0.00351 0.00287 4.00273 R11 2.08018 0.00025 0.00000 0.00013 0.00013 2.08031 R12 2.07827 -0.00009 0.00000 -0.00095 -0.00095 2.07732 R13 2.07875 -0.00006 0.00000 0.00238 0.00238 2.08112 R14 2.61660 -0.00206 0.00000 -0.02048 -0.02147 2.59512 R15 2.07903 -0.00013 0.00000 -0.00021 -0.00021 2.07882 R16 2.07789 -0.00010 0.00000 -0.00019 -0.00019 2.07770 A1 2.06443 0.00000 0.00000 0.00471 0.00524 2.06966 A2 2.08870 0.00025 0.00000 -0.00416 -0.00364 2.08506 A3 2.11664 -0.00028 0.00000 -0.00011 -0.00124 2.11541 A4 2.06374 0.00025 0.00000 0.01824 0.01848 2.08221 A5 2.11732 -0.00065 0.00000 -0.02279 -0.02351 2.09381 A6 2.08855 0.00037 0.00000 0.00415 0.00456 2.09312 A7 2.09835 -0.00030 0.00000 -0.02525 -0.02436 2.07398 A8 1.73438 0.00015 0.00000 0.02742 0.02527 1.75965 A9 2.11223 0.00043 0.00000 0.02237 0.02133 2.13356 A10 1.77843 -0.00006 0.00000 -0.01486 -0.01372 1.76471 A11 2.00424 -0.00015 0.00000 -0.00807 -0.00812 1.99613 A12 1.54096 0.00000 0.00000 0.01776 0.01766 1.55862 A13 2.09880 -0.00021 0.00000 -0.00615 -0.00561 2.09319 A14 1.72561 0.00016 0.00000 -0.00884 -0.01108 1.71453 A15 2.11611 0.00014 0.00000 -0.00808 -0.00823 2.10788 A16 1.77351 0.00015 0.00000 0.00691 0.00831 1.78182 A17 2.00130 0.00001 0.00000 0.00806 0.00776 2.00907 A18 1.55194 -0.00012 0.00000 0.01932 0.01953 1.57147 A19 1.59603 -0.00026 0.00000 0.00556 0.00761 1.60364 A20 1.56563 0.00008 0.00000 -0.00146 0.00105 1.56668 A21 1.91781 0.00011 0.00000 -0.02187 -0.02708 1.89073 A22 2.01625 -0.00017 0.00000 -0.01695 -0.01724 1.99901 A23 2.08777 0.00036 0.00000 0.02516 0.02544 2.11321 A24 2.09676 -0.00019 0.00000 -0.00178 -0.00143 2.09533 A25 1.91976 0.00042 0.00000 0.01547 0.01043 1.93020 A26 1.57922 -0.00021 0.00000 0.02428 0.02580 1.60502 A27 1.58292 -0.00041 0.00000 -0.05429 -0.05154 1.53138 A28 2.09183 -0.00004 0.00000 -0.00178 -0.00124 2.09059 A29 2.09208 0.00026 0.00000 0.02355 0.02333 2.11541 A30 2.01576 -0.00016 0.00000 -0.01763 -0.01756 1.99820 D1 0.00564 0.00002 0.00000 0.02723 0.02700 0.03264 D2 -2.95902 0.00016 0.00000 0.02922 0.02946 -2.92956 D3 2.97135 -0.00013 0.00000 0.02969 0.02904 3.00039 D4 0.00669 0.00001 0.00000 0.03168 0.03150 0.03819 D5 0.00608 0.00010 0.00000 0.02481 0.02498 0.03106 D6 1.92164 0.00002 0.00000 0.01557 0.01562 1.93726 D7 -2.72672 0.00020 0.00000 0.05798 0.05770 -2.66902 D8 -2.95723 0.00029 0.00000 0.02143 0.02205 -2.93518 D9 -1.04167 0.00020 0.00000 0.01219 0.01269 -1.02898 D10 0.59315 0.00038 0.00000 0.05460 0.05477 0.64792 D11 2.95140 -0.00002 0.00000 0.00914 0.00834 2.95974 D12 1.04757 -0.00022 0.00000 0.00894 0.00768 1.05524 D13 -0.59565 -0.00022 0.00000 -0.00690 -0.00699 -0.60263 D14 -0.01079 0.00014 0.00000 0.00981 0.00945 -0.00133 D15 -1.91462 -0.00006 0.00000 0.00961 0.00879 -1.90583 D16 2.72535 -0.00005 0.00000 -0.00622 -0.00587 2.71948 D17 0.87216 0.00042 0.00000 -0.13607 -0.13690 0.73526 D18 3.00485 0.00039 0.00000 -0.12375 -0.12386 2.88098 D19 -1.26241 0.00022 0.00000 -0.14178 -0.14245 -1.40486 D20 3.03277 0.00013 0.00000 -0.15833 -0.15881 2.87396 D21 -1.11773 0.00010 0.00000 -0.14600 -0.14577 -1.26351 D22 0.89819 -0.00007 0.00000 -0.16403 -0.16436 0.73384 D23 -1.24273 -0.00002 0.00000 -0.16368 -0.16430 -1.40703 D24 0.88995 -0.00006 0.00000 -0.15135 -0.15126 0.73869 D25 2.90588 -0.00023 0.00000 -0.16938 -0.16985 2.73603 D26 1.19825 0.00009 0.00000 -0.12619 -0.12590 1.07235 D27 -3.06867 -0.00008 0.00000 -0.14315 -0.14306 3.07146 D28 -0.93690 -0.00022 0.00000 -0.15054 -0.14987 -1.08678 D29 -0.95808 0.00022 0.00000 -0.11874 -0.11866 -1.07674 D30 1.05819 0.00005 0.00000 -0.13570 -0.13582 0.92237 D31 -3.09323 -0.00009 0.00000 -0.14309 -0.14263 3.04732 D32 -2.96480 0.00023 0.00000 -0.13173 -0.13182 -3.09662 D33 -0.94854 0.00006 0.00000 -0.14869 -0.14897 -1.09751 D34 1.18322 -0.00009 0.00000 -0.15607 -0.15579 1.02743 D35 0.03833 -0.00007 0.00000 0.16717 0.16617 0.20450 D36 -1.75342 -0.00006 0.00000 0.12716 0.12708 -1.62634 D37 1.83487 -0.00018 0.00000 0.12113 0.11975 1.95462 D38 -1.77121 0.00000 0.00000 0.16204 0.16247 -1.60874 D39 2.72023 0.00000 0.00000 0.12204 0.12337 2.84360 D40 0.02533 -0.00011 0.00000 0.11601 0.11605 0.14138 D41 1.81415 0.00002 0.00000 0.14985 0.14893 1.96308 D42 0.02240 0.00002 0.00000 0.10985 0.10984 0.13224 D43 -2.67250 -0.00009 0.00000 0.10381 0.10252 -2.56998 Item Value Threshold Converged? Maximum Force 0.003726 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.279120 0.001800 NO RMS Displacement 0.079546 0.001200 NO Predicted change in Energy=-3.750536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392279 1.206377 1.302259 2 1 0 -3.377904 1.220522 0.809951 3 6 0 -1.765589 2.421039 1.574849 4 1 0 -2.279803 3.361389 1.322214 5 6 0 -1.717386 -0.002126 1.448732 6 1 0 -2.172354 -0.916121 1.041309 7 6 0 -0.419813 2.442605 1.960306 8 1 0 0.121139 3.397322 2.008849 9 6 0 0.406986 1.551900 0.225483 10 1 0 0.041201 2.369000 -0.412438 11 1 0 1.418174 1.707531 0.633037 12 6 0 -0.099597 0.280766 0.109354 13 1 0 0.452746 -0.568781 0.537526 14 1 0 -0.785606 0.013355 -0.707178 15 1 0 0.002370 1.634544 2.577296 16 1 0 -0.996014 -0.177281 2.261840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101827 0.000000 3 C 1.393718 2.150783 0.000000 4 H 2.158038 2.459990 1.101135 0.000000 5 C 1.391910 2.158756 2.426924 3.412558 0.000000 6 H 2.149758 2.464167 3.403933 4.288070 1.099262 7 C 2.419072 3.401045 1.400055 2.170458 2.814626 8 H 3.408340 4.291750 2.168231 2.497454 3.905145 9 C 3.019059 3.844061 2.701161 3.419927 2.902464 10 H 3.195889 3.808348 2.686356 3.062828 3.489818 11 H 3.901098 4.823986 3.395946 4.109166 3.663336 12 C 2.745208 3.481562 3.082851 3.964160 2.119246 13 H 3.439501 4.236708 3.864721 4.850648 2.420923 14 H 2.835936 3.237118 3.459039 4.190511 2.348702 15 H 2.746524 3.836818 2.179256 3.124986 2.628670 16 H 2.187432 3.120133 2.795616 3.879844 1.101001 6 7 8 9 10 6 H 0.000000 7 C 3.898333 0.000000 8 H 4.980165 1.098394 0.000000 9 C 3.661926 2.118151 2.582186 0.000000 10 H 4.219625 2.418237 2.631819 1.099270 0.000000 11 H 4.465662 2.383312 2.535854 1.101282 1.851112 12 C 2.568541 2.863933 3.656464 1.373279 2.157038 13 H 2.695476 3.442980 4.243198 2.144004 3.114861 14 H 2.417478 3.626366 4.432857 2.158530 2.513871 15 H 3.687082 1.100854 1.855971 2.387796 3.078871 16 H 1.849151 2.699395 3.753641 3.017487 3.835509 11 12 13 14 15 11 H 0.000000 12 C 2.147913 0.000000 13 H 2.474423 1.100065 0.000000 14 H 3.085945 1.099474 1.849780 0.000000 15 H 2.406236 2.816709 3.036139 3.746589 0.000000 16 H 3.468980 2.376250 2.285921 2.982563 2.092604 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 1.238529 0.719680 -0.310392 2 1 0 1.799939 1.241230 -1.102118 3 6 0 1.291663 -0.672171 -0.261628 4 1 0 1.914040 -1.213600 -0.991010 5 6 0 0.341893 1.435167 0.477983 6 1 0 0.191517 2.504507 0.272374 7 6 0 0.401908 -1.377700 0.557348 8 1 0 0.325274 -2.469935 0.470059 9 6 0 -1.407813 -0.733244 -0.334925 10 1 0 -1.132881 -1.180041 -1.300937 11 1 0 -1.970848 -1.402210 0.334626 12 6 0 -1.502299 0.628551 -0.184990 13 1 0 -2.039261 1.047169 0.679055 14 1 0 -1.436186 1.302903 -1.050854 15 1 0 0.074754 -0.962097 1.522813 16 1 0 0.090364 1.130378 1.505620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980298 3.8313224 2.4593838 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 142.1598492336 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.002083 0.003424 -0.014746 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113061819784 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0053 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 0.004459614 -0.006122545 0.001672754 2 1 0.000169461 -0.000323231 0.000258311 3 6 0.016851652 -0.001626616 0.004599007 4 1 0.000733457 -0.000623279 0.000150285 5 6 -0.003529486 0.005605309 -0.002383069 6 1 0.000110058 -0.000626135 0.000362976 7 6 -0.014387861 -0.000084053 -0.006666661 8 1 -0.000531261 -0.000264998 -0.000248218 9 6 0.004207601 0.013632226 0.006234383 10 1 0.000157616 -0.000975337 -0.002078931 11 1 -0.000352932 0.000031973 0.001153083 12 6 -0.008288299 -0.012264894 -0.000174095 13 1 0.001113652 -0.000556902 -0.000418490 14 1 -0.000139765 0.001364311 -0.001294054 15 1 -0.000034214 0.000791351 -0.000504523 16 1 -0.000539295 0.002042821 -0.000662757 ------------------------------------------------------------------- Cartesian Forces: Max 0.016851652 RMS 0.004895673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016481679 RMS 0.002536740 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11001 -0.00009 0.00808 0.01022 0.01109 Eigenvalues --- 0.01576 0.01638 0.02291 0.02579 0.02986 Eigenvalues --- 0.03343 0.03523 0.04193 0.04309 0.04565 Eigenvalues --- 0.05232 0.05583 0.05772 0.05860 0.06805 Eigenvalues --- 0.07132 0.07423 0.09009 0.09750 0.10015 Eigenvalues --- 0.10396 0.13753 0.15938 0.36421 0.37695 Eigenvalues --- 0.38233 0.38617 0.38809 0.39035 0.40121 Eigenvalues --- 0.40644 0.41564 0.42021 0.43597 0.46505 Eigenvalues --- 0.51402 0.75912 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D10 1 -0.63072 -0.54480 0.20278 0.17359 0.14790 D16 D41 D13 R14 A20 1 -0.14438 0.13984 -0.13450 0.13266 0.13252 RFO step: Lambda0=4.829747004D-05 Lambda=-2.20862397D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02882739 RMS(Int)= 0.00055853 Iteration 2 RMS(Cart)= 0.00059309 RMS(Int)= 0.00018616 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 -0.00027 0.00000 0.00031 0.00031 2.08246 R2 2.63375 0.00115 0.00000 0.00723 0.00745 2.64119 R3 2.63033 -0.00855 0.00000 -0.02121 -0.02112 2.60921 R4 2.08084 -0.00091 0.00000 0.00173 0.00173 2.08257 R5 2.64572 -0.01648 0.00000 -0.05335 -0.05322 2.59250 R6 2.07730 0.00034 0.00000 0.00079 0.00079 2.07810 R7 4.00479 -0.00211 0.00000 -0.00731 -0.00721 3.99759 R8 2.08059 -0.00117 0.00000 -0.00091 -0.00091 2.07968 R9 2.07566 -0.00050 0.00000 0.00030 0.00030 2.07596 R10 4.00273 -0.00383 0.00000 0.02049 0.02024 4.02296 R11 2.08031 -0.00088 0.00000 -0.00006 -0.00006 2.08025 R12 2.07732 0.00043 0.00000 0.00016 0.00016 2.07748 R13 2.08112 0.00011 0.00000 -0.00465 -0.00465 2.07648 R14 2.59512 0.01175 0.00000 0.02575 0.02555 2.62067 R15 2.07882 0.00083 0.00000 0.00104 0.00104 2.07986 R16 2.07770 0.00072 0.00000 0.00091 0.00091 2.07861 A1 2.06966 -0.00004 0.00000 -0.00438 -0.00428 2.06538 A2 2.08506 -0.00079 0.00000 0.00136 0.00140 2.08646 A3 2.11541 0.00091 0.00000 0.00273 0.00259 2.11800 A4 2.08221 -0.00122 0.00000 -0.01777 -0.01782 2.06439 A5 2.09381 0.00329 0.00000 0.02461 0.02445 2.11826 A6 2.09312 -0.00195 0.00000 -0.00367 -0.00365 2.08947 A7 2.07398 0.00123 0.00000 0.01037 0.01053 2.08452 A8 1.75965 -0.00018 0.00000 0.00492 0.00478 1.76443 A9 2.13356 -0.00166 0.00000 -0.01390 -0.01402 2.11954 A10 1.76471 -0.00015 0.00000 -0.00691 -0.00700 1.75771 A11 1.99613 0.00041 0.00000 0.00468 0.00466 2.00078 A12 1.55862 0.00025 0.00000 -0.00242 -0.00225 1.55637 A13 2.09319 0.00037 0.00000 0.00854 0.00854 2.10173 A14 1.71453 0.00027 0.00000 0.00362 0.00335 1.71788 A15 2.10788 -0.00043 0.00000 0.00921 0.00901 2.11689 A16 1.78182 -0.00060 0.00000 -0.01012 -0.00989 1.77193 A17 2.00907 0.00002 0.00000 -0.00491 -0.00530 2.00377 A18 1.57147 0.00035 0.00000 -0.02649 -0.02647 1.54500 A19 1.60364 0.00127 0.00000 -0.00084 -0.00044 1.60319 A20 1.56668 -0.00023 0.00000 -0.01953 -0.01913 1.54755 A21 1.89073 -0.00051 0.00000 0.01235 0.01150 1.90223 A22 1.99901 0.00046 0.00000 0.01830 0.01821 2.01722 A23 2.11321 -0.00177 0.00000 -0.02575 -0.02570 2.08751 A24 2.09533 0.00116 0.00000 0.01169 0.01184 2.10717 A25 1.93020 -0.00252 0.00000 -0.00418 -0.00471 1.92548 A26 1.60502 0.00078 0.00000 0.00463 0.00480 1.60982 A27 1.53138 0.00234 0.00000 0.03144 0.03186 1.56324 A28 2.09059 0.00070 0.00000 -0.00789 -0.00781 2.08278 A29 2.11541 -0.00134 0.00000 -0.01806 -0.01829 2.09712 A30 1.99820 0.00050 0.00000 0.01441 0.01408 2.01229 D1 0.03264 -0.00008 0.00000 -0.00812 -0.00832 0.02433 D2 -2.92956 -0.00064 0.00000 -0.02776 -0.02786 -2.95742 D3 3.00039 0.00039 0.00000 -0.00991 -0.01012 2.99027 D4 0.03819 -0.00017 0.00000 -0.02956 -0.02967 0.00852 D5 0.03106 -0.00015 0.00000 0.01185 0.01178 0.04284 D6 1.93726 0.00004 0.00000 0.01079 0.01064 1.94791 D7 -2.66902 -0.00022 0.00000 0.00747 0.00738 -2.66165 D8 -2.93518 -0.00070 0.00000 0.01423 0.01417 -2.92102 D9 -1.02898 -0.00051 0.00000 0.01316 0.01302 -1.01596 D10 0.64792 -0.00076 0.00000 0.00984 0.00976 0.65768 D11 2.95974 0.00064 0.00000 -0.01021 -0.01028 2.94946 D12 1.05524 0.00105 0.00000 -0.00340 -0.00358 1.05166 D13 -0.60263 0.00056 0.00000 0.02384 0.02394 -0.57869 D14 -0.00133 0.00000 0.00000 -0.02855 -0.02870 -0.03004 D15 -1.90583 0.00041 0.00000 -0.02174 -0.02200 -1.92783 D16 2.71948 -0.00008 0.00000 0.00551 0.00552 2.72500 D17 0.73526 -0.00160 0.00000 0.02986 0.02967 0.76493 D18 2.88098 -0.00117 0.00000 0.02213 0.02195 2.90294 D19 -1.40486 -0.00064 0.00000 0.03705 0.03695 -1.36791 D20 2.87396 -0.00039 0.00000 0.04035 0.04024 2.91420 D21 -1.26351 0.00004 0.00000 0.03262 0.03252 -1.23098 D22 0.73384 0.00057 0.00000 0.04754 0.04752 0.78135 D23 -1.40703 0.00007 0.00000 0.04409 0.04401 -1.36302 D24 0.73869 0.00050 0.00000 0.03636 0.03629 0.77498 D25 2.73603 0.00102 0.00000 0.05128 0.05129 2.78732 D26 1.07235 0.00010 0.00000 0.03660 0.03664 1.10899 D27 3.07146 0.00056 0.00000 0.05424 0.05429 3.12576 D28 -1.08678 0.00161 0.00000 0.06168 0.06179 -1.02499 D29 -1.07674 -0.00021 0.00000 0.02937 0.02944 -1.04729 D30 0.92237 0.00025 0.00000 0.04700 0.04710 0.96947 D31 3.04732 0.00131 0.00000 0.05445 0.05459 3.10191 D32 -3.09662 -0.00025 0.00000 0.04177 0.04169 -3.05493 D33 -1.09751 0.00021 0.00000 0.05941 0.05934 -1.03817 D34 1.02743 0.00126 0.00000 0.06685 0.06683 1.09427 D35 0.20450 -0.00072 0.00000 -0.05473 -0.05486 0.14964 D36 -1.62634 -0.00035 0.00000 -0.05347 -0.05353 -1.67987 D37 1.95462 -0.00013 0.00000 -0.02658 -0.02685 1.92777 D38 -1.60874 -0.00111 0.00000 -0.04971 -0.04957 -1.65831 D39 2.84360 -0.00074 0.00000 -0.04845 -0.04824 2.79536 D40 0.14138 -0.00051 0.00000 -0.02157 -0.02156 0.11982 D41 1.96308 -0.00082 0.00000 -0.06565 -0.06574 1.89735 D42 0.13224 -0.00045 0.00000 -0.06439 -0.06441 0.06783 D43 -2.56998 -0.00023 0.00000 -0.03750 -0.03773 -2.60771 Item Value Threshold Converged? Maximum Force 0.016482 0.000450 NO RMS Force 0.002537 0.000300 NO Maximum Displacement 0.120362 0.001800 NO RMS Displacement 0.028773 0.001200 NO Predicted change in Energy=-1.162417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387257 1.194616 1.317485 2 1 0 -3.383255 1.212633 0.846264 3 6 0 -1.752684 2.413151 1.574276 4 1 0 -2.284423 3.343324 1.316316 5 6 0 -1.717540 -0.005717 1.448291 6 1 0 -2.168980 -0.923295 1.043876 7 6 0 -0.436315 2.466047 1.956986 8 1 0 0.097968 3.425630 1.980589 9 6 0 0.424281 1.542130 0.242987 10 1 0 0.082633 2.356484 -0.411755 11 1 0 1.415193 1.682222 0.696729 12 6 0 -0.114823 0.272890 0.095986 13 1 0 0.431065 -0.594567 0.497078 14 1 0 -0.794174 0.054641 -0.741122 15 1 0 0.011878 1.672554 2.574478 16 1 0 -0.987296 -0.170703 2.254927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101992 0.000000 3 C 1.397659 2.151745 0.000000 4 H 2.151168 2.442995 1.102049 0.000000 5 C 1.380736 2.149749 2.422402 3.399243 0.000000 6 H 2.146638 2.464894 3.403894 4.276867 1.099681 7 C 2.414886 3.389573 1.371894 2.143730 2.830181 8 H 3.404919 4.278197 2.148283 2.474635 3.918361 9 C 3.029861 3.869088 2.696328 3.425407 2.904476 10 H 3.231186 3.860491 2.704795 3.092417 3.504338 11 H 3.883519 4.823689 3.367460 4.102475 3.637031 12 C 2.739634 3.482626 3.073865 3.952713 2.115431 13 H 3.437613 4.235203 3.869817 4.853042 2.422406 14 H 2.841711 3.250244 3.441276 4.155639 2.376925 15 H 2.750329 3.837341 2.159298 3.106033 2.660034 16 H 2.168590 3.104605 2.779461 3.861595 1.100517 6 7 8 9 10 6 H 0.000000 7 C 3.914529 0.000000 8 H 4.992959 1.098552 0.000000 9 C 3.666707 2.128859 2.583276 0.000000 10 H 4.236221 2.427394 2.620423 1.099355 0.000000 11 H 4.444718 2.372911 2.534334 1.098824 1.859860 12 C 2.559084 2.894239 3.679237 1.386800 2.153637 13 H 2.677178 3.500148 4.298110 2.151762 3.107423 14 H 2.456148 3.636307 4.423482 2.160029 2.485106 15 H 3.719855 1.100820 1.852941 2.371274 3.064368 16 H 1.851869 2.710129 3.766520 2.995705 3.826566 11 12 13 14 15 11 H 0.000000 12 C 2.165193 0.000000 13 H 2.488401 1.100613 0.000000 14 H 3.098021 1.099954 1.858983 0.000000 15 H 2.344211 2.849217 3.103409 3.776316 0.000000 16 H 3.410756 2.370445 2.298139 3.010711 2.120863 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 1.205726 0.774687 -0.298017 2 1 0 1.761431 1.319307 -1.078381 3 6 0 1.303638 -0.619128 -0.264191 4 1 0 1.951357 -1.115191 -1.005065 5 6 0 0.283854 1.449131 0.477683 6 1 0 0.086159 2.512670 0.279945 7 6 0 0.481183 -1.373610 0.533566 8 1 0 0.443811 -2.465523 0.418919 9 6 0 -1.386703 -0.793524 -0.306995 10 1 0 -1.126517 -1.234627 -1.279781 11 1 0 -1.886154 -1.468622 0.401670 12 6 0 -1.525094 0.581663 -0.193330 13 1 0 -2.089696 0.998520 0.654494 14 1 0 -1.487175 1.216875 -1.090529 15 1 0 0.127412 -0.998964 1.506341 16 1 0 0.043750 1.120239 1.500091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3858256 3.8491794 2.4474017 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 142.1828429514 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.001422 -0.002511 -0.020401 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112260501599 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0052 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 -0.000816213 0.000125987 -0.000907264 2 1 0.000189665 0.000158794 -0.000475531 3 6 -0.010123903 0.000660776 -0.001137573 4 1 -0.000130069 0.000153851 -0.000796370 5 6 -0.000567875 -0.002377130 0.000673327 6 1 0.000020599 -0.000436338 0.000714876 7 6 0.009922802 0.000211647 0.002632363 8 1 -0.000029305 0.000380082 0.000324844 9 6 -0.003561034 -0.004726453 -0.000583187 10 1 0.000996444 0.000083422 -0.000468845 11 1 0.000243239 -0.000582981 0.000322231 12 6 0.003508560 0.005090701 -0.000406494 13 1 -0.000700758 -0.000113584 -0.000130337 14 1 -0.000385855 0.000591831 0.000603774 15 1 0.000444873 0.000007478 0.000273473 16 1 0.000988829 0.000771918 -0.000639289 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123903 RMS 0.002494243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009941034 RMS 0.001288189 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11023 -0.00821 0.01016 0.01064 0.01156 Eigenvalues --- 0.01573 0.01705 0.02324 0.02635 0.02981 Eigenvalues --- 0.03346 0.03534 0.04164 0.04308 0.04607 Eigenvalues --- 0.05211 0.05591 0.05833 0.05871 0.06819 Eigenvalues --- 0.07106 0.07462 0.08964 0.09818 0.10043 Eigenvalues --- 0.10414 0.13655 0.16044 0.36477 0.37707 Eigenvalues --- 0.38601 0.38652 0.38811 0.39683 0.40194 Eigenvalues --- 0.40738 0.41604 0.42021 0.43752 0.48726 Eigenvalues --- 0.51396 0.75957 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D16 1 0.63714 0.53765 -0.20470 -0.16850 0.14490 D41 D10 D13 R14 A20 1 -0.14376 -0.14274 0.13852 -0.13693 -0.13598 RFO step: Lambda0=8.907251821D-07 Lambda=-8.52856672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08458544 RMS(Int)= 0.00384783 Iteration 2 RMS(Cart)= 0.00451038 RMS(Int)= 0.00117402 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00117400 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08246 0.00003 0.00000 0.00067 0.00067 2.08314 R2 2.64119 0.00061 0.00000 -0.00624 -0.00577 2.63543 R3 2.60921 0.00171 0.00000 0.01548 0.01521 2.62442 R4 2.08257 0.00038 0.00000 -0.00023 -0.00023 2.08234 R5 2.59250 0.00994 0.00000 0.06939 0.07017 2.66267 R6 2.07810 0.00009 0.00000 -0.00046 -0.00046 2.07764 R7 3.99759 0.00061 0.00000 -0.11042 -0.11076 3.88682 R8 2.07968 0.00007 0.00000 0.00110 0.00110 2.08078 R9 2.07596 0.00032 0.00000 -0.00314 -0.00314 2.07282 R10 4.02296 0.00060 0.00000 0.07695 0.07695 4.09991 R11 2.08025 0.00033 0.00000 -0.00266 -0.00266 2.07758 R12 2.07748 0.00003 0.00000 -0.00039 -0.00039 2.07709 R13 2.07648 0.00028 0.00000 0.00208 0.00208 2.07856 R14 2.62067 -0.00494 0.00000 -0.04001 -0.04051 2.58016 R15 2.07986 -0.00031 0.00000 0.00264 0.00264 2.08250 R16 2.07861 -0.00034 0.00000 0.00219 0.00219 2.08080 A1 2.06538 -0.00021 0.00000 -0.00336 -0.00306 2.06232 A2 2.08646 -0.00001 0.00000 -0.00862 -0.00799 2.07847 A3 2.11800 0.00019 0.00000 0.01335 0.01228 2.13027 A4 2.06439 0.00041 0.00000 0.00617 0.00590 2.07029 A5 2.11826 -0.00138 0.00000 -0.00490 -0.00484 2.11341 A6 2.08947 0.00089 0.00000 0.00284 0.00255 2.09201 A7 2.08452 -0.00032 0.00000 -0.00387 -0.00351 2.08101 A8 1.76443 -0.00032 0.00000 0.00949 0.00813 1.77256 A9 2.11954 0.00051 0.00000 -0.01737 -0.01771 2.10183 A10 1.75771 0.00069 0.00000 0.00404 0.00563 1.76334 A11 2.00078 0.00004 0.00000 0.01204 0.01187 2.01265 A12 1.55637 -0.00086 0.00000 0.00848 0.00804 1.56440 A13 2.10173 0.00022 0.00000 -0.00169 -0.00180 2.09993 A14 1.71788 -0.00103 0.00000 -0.00185 -0.00491 1.71298 A15 2.11689 0.00000 0.00000 -0.00664 -0.00643 2.11046 A16 1.77193 0.00078 0.00000 0.00503 0.00682 1.77875 A17 2.00377 -0.00019 0.00000 0.01942 0.01920 2.02296 A18 1.54500 0.00022 0.00000 -0.03372 -0.03333 1.51167 A19 1.60319 0.00029 0.00000 -0.05333 -0.05208 1.55111 A20 1.54755 -0.00047 0.00000 -0.02271 -0.02009 1.52746 A21 1.90223 0.00067 0.00000 0.03039 0.02556 1.92780 A22 2.01722 0.00004 0.00000 -0.02373 -0.02505 1.99217 A23 2.08751 0.00015 0.00000 0.02778 0.02875 2.11626 A24 2.10717 -0.00040 0.00000 0.01091 0.01063 2.11780 A25 1.92548 0.00155 0.00000 0.01544 0.01033 1.93582 A26 1.60982 -0.00069 0.00000 -0.03085 -0.02935 1.58046 A27 1.56324 -0.00107 0.00000 0.05205 0.05488 1.61811 A28 2.08278 -0.00033 0.00000 0.01127 0.01187 2.09465 A29 2.09712 0.00033 0.00000 -0.01219 -0.01298 2.08414 A30 2.01229 0.00005 0.00000 -0.01692 -0.01693 1.99536 D1 0.02433 -0.00021 0.00000 -0.03812 -0.03775 -0.01342 D2 -2.95742 0.00032 0.00000 -0.06779 -0.06636 -3.02378 D3 2.99027 -0.00046 0.00000 -0.03013 -0.03034 2.95993 D4 0.00852 0.00008 0.00000 -0.05981 -0.05895 -0.05044 D5 0.04284 -0.00023 0.00000 0.00054 0.00090 0.04375 D6 1.94791 0.00026 0.00000 0.01021 0.01174 1.95965 D7 -2.66165 -0.00085 0.00000 0.02189 0.02171 -2.63994 D8 -2.92102 0.00003 0.00000 -0.00810 -0.00708 -2.92810 D9 -1.01596 0.00052 0.00000 0.00157 0.00376 -1.01219 D10 0.65768 -0.00058 0.00000 0.01326 0.01373 0.67141 D11 2.94946 -0.00027 0.00000 -0.02889 -0.03028 2.91918 D12 1.05166 -0.00060 0.00000 -0.03315 -0.03463 1.01704 D13 -0.57869 -0.00023 0.00000 0.00916 0.00878 -0.56991 D14 -0.03004 0.00032 0.00000 -0.05927 -0.05953 -0.08957 D15 -1.92783 -0.00001 0.00000 -0.06353 -0.06388 -1.99171 D16 2.72500 0.00036 0.00000 -0.02122 -0.02048 2.70452 D17 0.76493 0.00093 0.00000 0.13193 0.13176 0.89669 D18 2.90294 0.00068 0.00000 0.13441 0.13406 3.03700 D19 -1.36791 0.00068 0.00000 0.11922 0.11811 -1.24980 D20 2.91420 0.00071 0.00000 0.13257 0.13295 3.04715 D21 -1.23098 0.00046 0.00000 0.13504 0.13525 -1.09573 D22 0.78135 0.00046 0.00000 0.11985 0.11930 0.90065 D23 -1.36302 0.00063 0.00000 0.14685 0.14719 -1.21583 D24 0.77498 0.00038 0.00000 0.14932 0.14949 0.92447 D25 2.78732 0.00038 0.00000 0.13413 0.13354 2.92086 D26 1.10899 0.00040 0.00000 0.16824 0.16719 1.27618 D27 3.12576 0.00043 0.00000 0.14447 0.14403 -3.01339 D28 -1.02499 -0.00006 0.00000 0.15304 0.15221 -0.87278 D29 -1.04729 0.00027 0.00000 0.16910 0.16868 -0.87861 D30 0.96947 0.00030 0.00000 0.14534 0.14553 1.11500 D31 3.10191 -0.00019 0.00000 0.15390 0.15370 -3.02758 D32 -3.05493 0.00037 0.00000 0.15608 0.15568 -2.89925 D33 -1.03817 0.00040 0.00000 0.13232 0.13253 -0.90564 D34 1.09427 -0.00009 0.00000 0.14088 0.14070 1.23497 D35 0.14964 0.00052 0.00000 -0.16147 -0.16286 -0.01322 D36 -1.67987 0.00053 0.00000 -0.13895 -0.13901 -1.81888 D37 1.92777 0.00039 0.00000 -0.09161 -0.09309 1.83468 D38 -1.65831 -0.00037 0.00000 -0.12872 -0.12888 -1.78719 D39 2.79536 -0.00037 0.00000 -0.10619 -0.10503 2.69034 D40 0.11982 -0.00050 0.00000 -0.05885 -0.05911 0.06071 D41 1.89735 0.00021 0.00000 -0.16466 -0.16589 1.73146 D42 0.06783 0.00021 0.00000 -0.14213 -0.14204 -0.07420 D43 -2.60771 0.00007 0.00000 -0.09479 -0.09612 -2.70383 Item Value Threshold Converged? Maximum Force 0.009941 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.304661 0.001800 NO RMS Displacement 0.084396 0.001200 NO Predicted change in Energy=-3.787715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382266 1.173912 1.333767 2 1 0 -3.400765 1.148160 0.912852 3 6 0 -1.791289 2.418213 1.551461 4 1 0 -2.356888 3.325235 1.283776 5 6 0 -1.666390 -0.011193 1.442240 6 1 0 -2.112432 -0.944036 1.068584 7 6 0 -0.444792 2.523951 1.952859 8 1 0 0.068295 3.492886 1.920090 9 6 0 0.458121 1.482078 0.277652 10 1 0 0.243853 2.356129 -0.353418 11 1 0 1.414297 1.540954 0.818110 12 6 0 -0.166111 0.286174 0.067017 13 1 0 0.320442 -0.652101 0.378997 14 1 0 -0.854720 0.178374 -0.785419 15 1 0 0.015619 1.758023 2.593234 16 1 0 -0.908703 -0.134720 2.231589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102349 0.000000 3 C 1.394607 2.147387 0.000000 4 H 2.152053 2.442728 1.101928 0.000000 5 C 1.388783 2.152302 2.435065 3.410813 0.000000 6 H 2.151473 2.461978 3.411894 4.281675 1.099440 7 C 2.441246 3.422308 1.409026 2.178494 2.860068 8 H 3.424422 4.306582 2.179188 2.512870 3.939041 9 C 3.046005 3.925045 2.749324 3.511949 2.845993 10 H 3.337773 4.043003 2.788229 3.222332 3.532369 11 H 3.848962 4.831985 3.403405 4.197897 3.505615 12 C 2.702605 3.452744 3.064370 3.939022 2.056819 13 H 3.398608 4.168131 3.906521 4.879131 2.342808 14 H 2.795611 3.210444 3.369725 4.054726 2.378488 15 H 2.770793 3.855813 2.187706 3.130435 2.698901 16 H 2.165639 3.097615 2.785498 3.868705 1.101101 6 7 8 9 10 6 H 0.000000 7 C 3.948404 0.000000 8 H 5.016663 1.096890 0.000000 9 C 3.622064 2.169579 2.625436 0.000000 10 H 4.297122 2.412740 2.547916 1.099148 0.000000 11 H 4.321543 2.389592 2.614597 1.099924 1.845786 12 C 2.510920 2.939679 3.711042 1.365364 2.151639 13 H 2.545512 3.626284 4.429387 2.141016 3.097055 14 H 2.505787 3.628766 4.376954 2.133851 2.477117 15 H 3.762218 1.099410 1.861625 2.373578 3.015390 16 H 1.859177 2.713196 3.769759 2.880992 3.770276 11 12 13 14 15 11 H 0.000000 12 C 2.153208 0.000000 13 H 2.489745 1.102010 0.000000 14 H 3.094571 1.101113 1.851097 0.000000 15 H 2.270349 2.929358 3.287014 3.829892 0.000000 16 H 3.194078 2.326793 2.282669 3.033691 2.137203 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 1.063830 0.969477 -0.258311 2 1 0 1.549156 1.647663 -0.979209 3 6 0 1.405710 -0.382127 -0.293173 4 1 0 2.135489 -0.722731 -1.045275 5 6 0 0.006213 1.442750 0.507310 6 1 0 -0.352838 2.469976 0.350284 7 6 0 0.723981 -1.325779 0.500628 8 1 0 0.852658 -2.399584 0.317452 9 6 0 -1.277979 -0.978362 -0.259985 10 1 0 -0.990613 -1.491049 -1.188800 11 1 0 -1.643263 -1.650473 0.530374 12 6 0 -1.568150 0.355758 -0.247893 13 1 0 -2.237079 0.767416 0.525087 14 1 0 -1.569681 0.917425 -1.194982 15 1 0 0.326066 -1.051227 1.488043 16 1 0 -0.191529 1.022278 1.505570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779459 3.8367993 2.4312327 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 142.0444464620 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996772 -0.006704 0.002392 -0.079969 Ang= -9.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113638529807 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 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 0.001089494 0.001816961 -0.000431121 2 1 0.000443048 0.000096333 -0.001101854 3 6 0.026185315 -0.000569618 0.011854725 4 1 0.002013366 -0.000561895 -0.000343404 5 6 0.000649086 0.004415500 0.000199797 6 1 -0.000206874 -0.000557244 0.001215066 7 6 -0.026616213 -0.007487304 -0.015284249 8 1 -0.001245768 -0.000274256 0.000655004 9 6 0.008732783 0.025560327 0.009742470 10 1 -0.000618857 -0.000484621 -0.001535565 11 1 0.001242961 -0.001793163 -0.000803985 12 6 -0.010273146 -0.019872733 -0.005116918 13 1 0.001110099 -0.000504315 -0.000137332 14 1 -0.000982960 -0.000298943 -0.000666289 15 1 -0.001284464 0.001077308 0.000747173 16 1 -0.000237871 -0.000562338 0.001006482 ------------------------------------------------------------------- Cartesian Forces: Max 0.026616213 RMS 0.008198502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029345829 RMS 0.004128679 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11091 -0.00900 0.00169 0.01030 0.01097 Eigenvalues --- 0.01566 0.01684 0.02328 0.02726 0.02977 Eigenvalues --- 0.03337 0.03549 0.04198 0.04332 0.04591 Eigenvalues --- 0.05241 0.05575 0.05844 0.05995 0.06823 Eigenvalues --- 0.07111 0.07432 0.09290 0.09741 0.10057 Eigenvalues --- 0.10431 0.13441 0.16186 0.36460 0.37702 Eigenvalues --- 0.38614 0.38678 0.38811 0.39931 0.40310 Eigenvalues --- 0.40868 0.41646 0.42027 0.43753 0.51319 Eigenvalues --- 0.51652 0.75541 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D10 1 0.60595 0.56468 -0.20187 -0.18590 -0.15748 D16 R14 D13 A20 D41 1 0.14973 -0.14155 0.13307 -0.13113 -0.12651 RFO step: Lambda0=8.437560636D-05 Lambda=-8.99611577D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04076879 RMS(Int)= 0.00148212 Iteration 2 RMS(Cart)= 0.00112303 RMS(Int)= 0.00097430 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00097429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 0.00001 0.00000 -0.00054 -0.00054 2.08259 R2 2.63543 -0.00242 0.00000 0.00554 0.00603 2.64145 R3 2.62442 -0.00229 0.00000 -0.01668 -0.01626 2.60816 R4 2.08234 -0.00141 0.00000 -0.00093 -0.00093 2.08141 R5 2.66267 -0.02935 0.00000 -0.00557 -0.00548 2.65719 R6 2.07764 0.00014 0.00000 -0.00417 -0.00417 2.07347 R7 3.88682 -0.00047 0.00000 0.16319 0.16268 4.04951 R8 2.08078 0.00062 0.00000 -0.00393 -0.00393 2.07685 R9 2.07282 -0.00084 0.00000 0.00357 0.00357 2.07639 R10 4.09991 -0.00446 0.00000 -0.18840 -0.18823 3.91168 R11 2.07758 -0.00085 0.00000 0.00417 0.00417 2.08175 R12 2.07709 0.00062 0.00000 0.00266 0.00266 2.07975 R13 2.07856 0.00059 0.00000 0.00513 0.00513 2.08368 R14 2.58016 0.02052 0.00000 -0.00341 -0.00389 2.57628 R15 2.08250 0.00088 0.00000 -0.00574 -0.00574 2.07676 R16 2.08080 0.00116 0.00000 -0.00479 -0.00479 2.07601 A1 2.06232 0.00071 0.00000 -0.00007 -0.00041 2.06191 A2 2.07847 0.00044 0.00000 0.00429 0.00411 2.08258 A3 2.13027 -0.00098 0.00000 -0.00633 -0.00587 2.12440 A4 2.07029 -0.00042 0.00000 -0.00285 -0.00326 2.06703 A5 2.11341 0.00368 0.00000 -0.00650 -0.00678 2.10663 A6 2.09201 -0.00318 0.00000 0.00314 0.00251 2.09452 A7 2.08101 0.00126 0.00000 0.02382 0.02300 2.10401 A8 1.77256 -0.00036 0.00000 -0.06097 -0.06032 1.71224 A9 2.10183 -0.00120 0.00000 0.01640 0.01299 2.11483 A10 1.76334 -0.00108 0.00000 0.01748 0.01820 1.78154 A11 2.01265 -0.00053 0.00000 0.00007 -0.00065 2.01200 A12 1.56440 0.00242 0.00000 -0.04764 -0.04765 1.51675 A13 2.09993 -0.00128 0.00000 -0.00281 -0.00369 2.09624 A14 1.71298 0.00421 0.00000 0.02428 0.02407 1.73704 A15 2.11046 0.00003 0.00000 -0.00881 -0.01122 2.09924 A16 1.77875 -0.00258 0.00000 0.01284 0.01263 1.79139 A17 2.02296 0.00033 0.00000 -0.02062 -0.02235 2.00061 A18 1.51167 0.00105 0.00000 0.05845 0.05897 1.57064 A19 1.55111 0.00105 0.00000 0.06433 0.06529 1.61640 A20 1.52746 0.00372 0.00000 0.05132 0.05221 1.57967 A21 1.92780 -0.00370 0.00000 0.00722 0.00702 1.93481 A22 1.99217 0.00091 0.00000 0.01294 0.00870 2.00087 A23 2.11626 -0.00016 0.00000 -0.02380 -0.02619 2.09006 A24 2.11780 -0.00094 0.00000 -0.03079 -0.03247 2.08532 A25 1.93582 -0.00479 0.00000 -0.01104 -0.01230 1.92351 A26 1.58046 0.00165 0.00000 -0.04113 -0.04005 1.54041 A27 1.61811 0.00251 0.00000 -0.05378 -0.05307 1.56505 A28 2.09465 0.00084 0.00000 0.01688 0.01542 2.11006 A29 2.08414 -0.00015 0.00000 0.01088 0.00907 2.09321 A30 1.99536 -0.00022 0.00000 0.02457 0.02169 2.01705 D1 -0.01342 -0.00007 0.00000 0.01654 0.01700 0.00358 D2 -3.02378 -0.00052 0.00000 0.07064 0.07098 -2.95280 D3 2.95993 0.00119 0.00000 0.00247 0.00311 2.96304 D4 -0.05044 0.00074 0.00000 0.05657 0.05709 0.00666 D5 0.04375 -0.00103 0.00000 -0.01777 -0.01726 0.02649 D6 1.95965 -0.00207 0.00000 -0.02720 -0.02669 1.93295 D7 -2.63994 0.00026 0.00000 -0.11694 -0.11713 -2.75707 D8 -2.92810 -0.00233 0.00000 -0.00315 -0.00278 -2.93087 D9 -1.01219 -0.00337 0.00000 -0.01259 -0.01221 -1.02441 D10 0.67141 -0.00103 0.00000 -0.10233 -0.10265 0.56876 D11 2.91918 0.00236 0.00000 0.06269 0.06255 2.98173 D12 1.01704 0.00312 0.00000 0.03192 0.03232 1.04935 D13 -0.56991 -0.00066 0.00000 -0.05005 -0.04946 -0.61938 D14 -0.08957 0.00169 0.00000 0.11791 0.11782 0.02825 D15 -1.99171 0.00245 0.00000 0.08714 0.08759 -1.90412 D16 2.70452 -0.00133 0.00000 0.00517 0.00581 2.71033 D17 0.89669 -0.00153 0.00000 0.00714 0.00799 0.90468 D18 3.03700 -0.00107 0.00000 0.00398 0.00447 3.04147 D19 -1.24980 -0.00112 0.00000 0.02455 0.02555 -1.22425 D20 3.04715 -0.00070 0.00000 0.01712 0.01730 3.06445 D21 -1.09573 -0.00024 0.00000 0.01396 0.01379 -1.08194 D22 0.90065 -0.00029 0.00000 0.03453 0.03487 0.93552 D23 -1.21583 -0.00082 0.00000 0.00854 0.00769 -1.20814 D24 0.92447 -0.00036 0.00000 0.00538 0.00418 0.92865 D25 2.92086 -0.00041 0.00000 0.02595 0.02526 2.94612 D26 1.27618 -0.00091 0.00000 -0.02830 -0.02894 1.24724 D27 -3.01339 -0.00022 0.00000 -0.02108 -0.02074 -3.03414 D28 -0.87278 -0.00038 0.00000 -0.03178 -0.03192 -0.90470 D29 -0.87861 -0.00021 0.00000 -0.03773 -0.03796 -0.91657 D30 1.11500 0.00049 0.00000 -0.03050 -0.02976 1.08524 D31 -3.02758 0.00032 0.00000 -0.04121 -0.04093 -3.06851 D32 -2.89925 -0.00067 0.00000 -0.02913 -0.02930 -2.92855 D33 -0.90564 0.00002 0.00000 -0.02190 -0.02110 -0.92675 D34 1.23497 -0.00014 0.00000 -0.03261 -0.03228 1.20269 D35 -0.01322 -0.00188 0.00000 0.01445 0.01455 0.00133 D36 -1.81888 -0.00114 0.00000 0.06533 0.06582 -1.75306 D37 1.83468 -0.00210 0.00000 -0.05580 -0.05621 1.77847 D38 -1.78719 -0.00057 0.00000 -0.06052 -0.05979 -1.84698 D39 2.69034 0.00017 0.00000 -0.00964 -0.00852 2.68182 D40 0.06071 -0.00078 0.00000 -0.13077 -0.13055 -0.06984 D41 1.73146 -0.00015 0.00000 0.06948 0.06894 1.80040 D42 -0.07420 0.00059 0.00000 0.12036 0.12022 0.04601 D43 -2.70383 -0.00036 0.00000 -0.00077 -0.00182 -2.70565 Item Value Threshold Converged? Maximum Force 0.029346 0.000450 NO RMS Force 0.004129 0.000300 NO Maximum Displacement 0.122610 0.001800 NO RMS Displacement 0.040702 0.001200 NO Predicted change in Energy=-2.398115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391311 1.159519 1.328100 2 1 0 -3.388306 1.146964 0.858653 3 6 0 -1.778156 2.397595 1.540344 4 1 0 -2.316041 3.308590 1.233869 5 6 0 -1.705393 -0.027172 1.489882 6 1 0 -2.134087 -0.972215 1.133466 7 6 0 -0.426862 2.473518 1.921690 8 1 0 0.086876 3.444623 1.940135 9 6 0 0.441453 1.532587 0.295201 10 1 0 0.231946 2.382332 -0.372081 11 1 0 1.426921 1.567586 0.788596 12 6 0 -0.148745 0.326330 0.060221 13 1 0 0.324081 -0.607858 0.394098 14 1 0 -0.880545 0.223197 -0.752615 15 1 0 0.004717 1.713079 2.591787 16 1 0 -0.910277 -0.126634 2.242043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102060 0.000000 3 C 1.397798 2.149735 0.000000 4 H 2.152452 2.441959 1.101435 0.000000 5 C 1.380178 2.146914 2.426383 3.400844 0.000000 6 H 2.156000 2.477803 3.412895 4.285846 1.097232 7 C 2.436802 3.414666 1.406124 2.177026 2.841575 8 H 3.426033 4.304153 2.175878 2.508252 3.932978 9 C 3.038193 3.890146 2.687989 3.411606 2.910165 10 H 3.356690 4.018341 2.774547 3.151074 3.609141 11 H 3.877690 4.834071 3.395079 4.152003 3.584194 12 C 2.707550 3.435941 3.022563 3.868914 2.142907 13 H 3.371845 4.132436 3.842659 4.797293 2.378383 14 H 2.736510 3.120640 3.285022 3.940357 2.402468 15 H 2.764830 3.851863 2.180076 3.126582 2.677153 16 H 2.164011 3.110700 2.759951 3.846212 1.099022 6 7 8 9 10 6 H 0.000000 7 C 3.925428 0.000000 8 H 5.009176 1.098777 0.000000 9 C 3.689191 2.069973 2.547040 0.000000 10 H 4.372387 2.388248 2.548696 1.100556 0.000000 11 H 4.387516 2.353959 2.577795 1.102638 1.854439 12 C 2.603777 2.855316 3.648746 1.363307 2.135171 13 H 2.592684 3.520274 4.343857 2.145941 3.088164 14 H 2.560796 3.524440 4.308641 2.135439 2.458517 15 H 3.729878 1.101616 1.851929 2.344701 3.046973 16 H 1.855171 2.664039 3.720126 2.893161 3.799109 11 12 13 14 15 11 H 0.000000 12 C 2.134003 0.000000 13 H 2.470717 1.098975 0.000000 14 H 3.083360 1.098576 1.859227 0.000000 15 H 2.301159 2.890580 3.212255 3.766757 0.000000 16 H 3.231932 2.354879 2.273789 3.015168 2.084246 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 1.384854 0.403049 -0.280861 2 1 0 2.076966 0.777306 -1.052515 3 6 0 1.062626 -0.957082 -0.288070 4 1 0 1.514814 -1.599054 -1.060441 5 6 0 0.707461 1.305053 0.514386 6 1 0 0.834957 2.384746 0.366309 7 6 0 0.022007 -1.452607 0.517381 8 1 0 -0.323496 -2.488545 0.395838 9 6 0 -1.556925 -0.355618 -0.249675 10 1 0 -1.560459 -0.924705 -1.191668 11 1 0 -2.225968 -0.754358 0.530837 12 6 0 -1.261498 0.975214 -0.264367 13 1 0 -1.646167 1.647316 0.515412 14 1 0 -0.964220 1.460385 -1.204103 15 1 0 -0.162583 -1.021085 1.514011 16 1 0 0.305008 1.009930 1.493561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780863 3.8871241 2.4693358 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 142.3634979628 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973463 0.008022 -0.001639 0.228697 Ang= 26.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113007938421 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0053 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 0.000224878 0.004752641 -0.000233846 2 1 -0.000536977 0.000150752 0.000377286 3 6 0.019318820 -0.001713797 0.005745526 4 1 0.001406375 -0.000227355 0.001008160 5 6 0.003832619 0.001782554 -0.001532867 6 1 -0.000630533 -0.000317866 0.000326946 7 6 -0.022461760 -0.003233118 -0.006319529 8 1 -0.001059968 -0.000231638 -0.001107204 9 6 0.014161240 0.022706527 0.004495542 10 1 -0.000377817 0.001311678 0.000084971 11 1 0.000761909 0.000584269 -0.000230345 12 6 -0.014473677 -0.022723751 -0.002653043 13 1 0.001327032 -0.000987848 -0.001002521 14 1 -0.000157468 -0.001423578 -0.001700100 15 1 -0.000735071 0.000657353 0.000604017 16 1 -0.000599604 -0.001086821 0.002137007 ------------------------------------------------------------------- Cartesian Forces: Max 0.022723751 RMS 0.007219343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025531867 RMS 0.003835125 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11066 -0.00024 0.00939 0.01029 0.01142 Eigenvalues --- 0.01569 0.01633 0.02323 0.02627 0.03014 Eigenvalues --- 0.03352 0.03524 0.04082 0.04284 0.04598 Eigenvalues --- 0.05136 0.05543 0.05805 0.05962 0.06798 Eigenvalues --- 0.07138 0.07505 0.09241 0.09878 0.10040 Eigenvalues --- 0.10423 0.13900 0.16135 0.37098 0.38009 Eigenvalues --- 0.38618 0.38712 0.38813 0.40004 0.40443 Eigenvalues --- 0.41008 0.41704 0.42036 0.44082 0.51264 Eigenvalues --- 0.58702 0.75626 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 D10 1 0.61822 0.54409 -0.19771 -0.19189 -0.16273 R14 D16 A20 D39 D13 1 -0.15813 0.14700 -0.13489 0.13028 0.12884 RFO step: Lambda0=7.143576695D-05 Lambda=-2.74885271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10552945 RMS(Int)= 0.00704251 Iteration 2 RMS(Cart)= 0.00858008 RMS(Int)= 0.00211871 Iteration 3 RMS(Cart)= 0.00004469 RMS(Int)= 0.00211841 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00211841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08259 0.00032 0.00000 0.00110 0.00110 2.08369 R2 2.64145 -0.00247 0.00000 -0.00481 -0.00338 2.63808 R3 2.60816 0.00175 0.00000 0.01241 0.01225 2.62041 R4 2.08141 -0.00116 0.00000 -0.00048 -0.00048 2.08092 R5 2.65719 -0.02159 0.00000 -0.03907 -0.03744 2.61975 R6 2.07347 0.00041 0.00000 0.00021 0.00021 2.07368 R7 4.04951 -0.00094 0.00000 0.05309 0.05239 4.10190 R8 2.07685 0.00113 0.00000 0.00300 0.00300 2.07985 R9 2.07639 -0.00072 0.00000 0.00031 0.00031 2.07669 R10 3.91168 0.00011 0.00000 0.04467 0.04428 3.95596 R11 2.08175 -0.00037 0.00000 0.00186 0.00186 2.08361 R12 2.07975 0.00103 0.00000 0.00094 0.00094 2.08069 R13 2.08368 0.00060 0.00000 -0.00120 -0.00120 2.08249 R14 2.57628 0.02553 0.00000 0.05298 0.05175 2.62803 R15 2.07676 0.00111 0.00000 -0.00262 -0.00262 2.07414 R16 2.07601 0.00150 0.00000 0.00051 0.00051 2.07652 A1 2.06191 0.00032 0.00000 0.00442 0.00501 2.06692 A2 2.08258 0.00043 0.00000 0.00140 0.00237 2.08495 A3 2.12440 -0.00054 0.00000 -0.00156 -0.00360 2.12080 A4 2.06703 -0.00016 0.00000 0.00967 0.00942 2.07645 A5 2.10663 0.00318 0.00000 0.00044 0.00001 2.10664 A6 2.09452 -0.00280 0.00000 -0.00380 -0.00399 2.09053 A7 2.10401 0.00082 0.00000 -0.00704 -0.00575 2.09826 A8 1.71224 0.00098 0.00000 0.04800 0.04453 1.75677 A9 2.11483 -0.00114 0.00000 -0.00110 -0.00166 2.11316 A10 1.78154 -0.00151 0.00000 -0.02147 -0.01862 1.76292 A11 2.01200 -0.00033 0.00000 0.00491 0.00448 2.01649 A12 1.51675 0.00227 0.00000 -0.01961 -0.01988 1.49687 A13 2.09624 -0.00129 0.00000 -0.00031 -0.00016 2.09607 A14 1.73704 0.00408 0.00000 -0.01022 -0.01553 1.72151 A15 2.09924 -0.00011 0.00000 -0.00367 -0.00296 2.09628 A16 1.79139 -0.00281 0.00000 -0.02081 -0.01767 1.77371 A17 2.00061 0.00066 0.00000 0.00525 0.00509 2.00570 A18 1.57064 0.00033 0.00000 0.02970 0.03042 1.60106 A19 1.61640 0.00014 0.00000 0.02575 0.02821 1.64461 A20 1.57967 0.00260 0.00000 -0.01715 -0.01194 1.56774 A21 1.93481 -0.00384 0.00000 -0.02860 -0.03751 1.89730 A22 2.00087 -0.00061 0.00000 -0.00968 -0.01017 1.99069 A23 2.09006 0.00060 0.00000 0.00722 0.00874 2.09881 A24 2.08532 0.00062 0.00000 0.01176 0.01145 2.09677 A25 1.92351 -0.00475 0.00000 -0.00101 -0.01049 1.91302 A26 1.54041 0.00194 0.00000 0.05235 0.05492 1.59533 A27 1.56505 0.00292 0.00000 -0.05483 -0.04962 1.51543 A28 2.11006 0.00099 0.00000 -0.01288 -0.01184 2.09822 A29 2.09321 -0.00037 0.00000 0.00305 0.00218 2.09539 A30 2.01705 -0.00059 0.00000 0.01193 0.01251 2.02956 D1 0.00358 -0.00034 0.00000 0.02502 0.02538 0.02896 D2 -2.95280 -0.00140 0.00000 -0.01320 -0.01136 -2.96416 D3 2.96304 0.00107 0.00000 0.05207 0.05136 3.01439 D4 0.00666 0.00001 0.00000 0.01385 0.01461 0.02127 D5 0.02649 -0.00069 0.00000 0.05066 0.05119 0.07768 D6 1.93295 -0.00157 0.00000 0.05445 0.05654 1.98950 D7 -2.75707 0.00152 0.00000 0.06036 0.05982 -2.69725 D8 -2.93087 -0.00210 0.00000 0.02300 0.02470 -2.90618 D9 -1.02441 -0.00298 0.00000 0.02679 0.03005 -0.99436 D10 0.56876 0.00011 0.00000 0.03269 0.03332 0.60208 D11 2.98173 0.00145 0.00000 0.00289 0.00058 2.98231 D12 1.04935 0.00261 0.00000 0.03544 0.03260 1.08196 D13 -0.61938 -0.00022 0.00000 0.00739 0.00677 -0.61260 D14 0.02825 0.00008 0.00000 -0.03736 -0.03788 -0.00963 D15 -1.90412 0.00124 0.00000 -0.00481 -0.00586 -1.90998 D16 2.71033 -0.00159 0.00000 -0.03286 -0.03168 2.67865 D17 0.90468 -0.00184 0.00000 -0.20387 -0.20488 0.69980 D18 3.04147 -0.00090 0.00000 -0.19622 -0.19663 2.84484 D19 -1.22425 -0.00164 0.00000 -0.18337 -0.18515 -1.40940 D20 3.06445 -0.00109 0.00000 -0.20124 -0.20143 2.86302 D21 -1.08194 -0.00015 0.00000 -0.19358 -0.19318 -1.27513 D22 0.93552 -0.00089 0.00000 -0.18073 -0.18170 0.75382 D23 -1.20814 -0.00101 0.00000 -0.20123 -0.20121 -1.40935 D24 0.92865 -0.00007 0.00000 -0.19357 -0.19296 0.73569 D25 2.94612 -0.00081 0.00000 -0.18073 -0.18148 2.76464 D26 1.24724 -0.00035 0.00000 -0.18763 -0.18807 1.05917 D27 -3.03414 -0.00082 0.00000 -0.19747 -0.19821 3.05084 D28 -0.90470 0.00008 0.00000 -0.19946 -0.19940 -1.10410 D29 -0.91657 0.00048 0.00000 -0.17603 -0.17631 -1.09288 D30 1.08524 0.00001 0.00000 -0.18586 -0.18645 0.89879 D31 -3.06851 0.00091 0.00000 -0.18785 -0.18764 3.02704 D32 -2.92855 0.00001 0.00000 -0.18660 -0.18691 -3.11546 D33 -0.92675 -0.00046 0.00000 -0.19643 -0.19705 -1.12379 D34 1.20269 0.00045 0.00000 -0.19842 -0.19823 1.00446 D35 0.00133 -0.00184 0.00000 0.23036 0.22721 0.22854 D36 -1.75306 -0.00156 0.00000 0.17120 0.17087 -1.58219 D37 1.77847 -0.00151 0.00000 0.16232 0.15959 1.93805 D38 -1.84698 0.00035 0.00000 0.21345 0.21296 -1.63402 D39 2.68182 0.00063 0.00000 0.15430 0.15662 2.83844 D40 -0.06984 0.00067 0.00000 0.14541 0.14534 0.07549 D41 1.80040 -0.00081 0.00000 0.19574 0.19299 1.99339 D42 0.04601 -0.00053 0.00000 0.13658 0.13665 0.18267 D43 -2.70565 -0.00048 0.00000 0.12769 0.12537 -2.58027 Item Value Threshold Converged? Maximum Force 0.025532 0.000450 NO RMS Force 0.003835 0.000300 NO Maximum Displacement 0.387190 0.001800 NO RMS Displacement 0.107540 0.001200 NO Predicted change in Energy=-1.773165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402348 1.203726 1.311436 2 1 0 -3.403400 1.233977 0.850133 3 6 0 -1.751721 2.412078 1.567193 4 1 0 -2.265947 3.355888 1.327636 5 6 0 -1.752461 -0.013188 1.451417 6 1 0 -2.198237 -0.927893 1.040613 7 6 0 -0.418769 2.431571 1.947619 8 1 0 0.125161 3.384961 2.001072 9 6 0 0.410851 1.568251 0.230424 10 1 0 0.050977 2.362576 -0.441779 11 1 0 1.421051 1.744645 0.633903 12 6 0 -0.074036 0.270911 0.104638 13 1 0 0.467993 -0.567983 0.559782 14 1 0 -0.764918 0.018305 -0.711656 15 1 0 -0.014273 1.629485 2.586967 16 1 0 -0.993651 -0.165269 2.233990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102642 0.000000 3 C 1.396009 2.151776 0.000000 4 H 2.156541 2.454448 1.101178 0.000000 5 C 1.386661 2.154661 2.428028 3.410229 0.000000 6 H 2.158427 2.482414 3.410582 4.293919 1.097343 7 C 2.418040 3.398048 1.386313 2.156573 2.828745 8 H 3.409059 4.289771 2.158109 2.484302 3.921097 9 C 3.035713 3.878696 2.678752 3.400700 2.944773 10 H 3.230402 3.856876 2.699655 3.079875 3.532822 11 H 3.920462 4.856219 3.373867 4.083053 3.718801 12 C 2.783441 3.545127 3.088412 3.977094 2.170630 13 H 3.455835 4.280076 3.850035 4.843634 2.456262 14 H 2.859948 3.298277 3.449214 4.189422 2.378049 15 H 2.740648 3.828733 2.161276 3.104258 2.647479 16 H 2.170180 3.111244 2.768032 3.852111 1.100610 6 7 8 9 10 6 H 0.000000 7 C 3.908346 0.000000 8 H 4.992130 1.098940 0.000000 9 C 3.700605 2.093406 2.552890 0.000000 10 H 4.252486 2.436112 2.649206 1.101053 0.000000 11 H 4.517424 2.362764 2.497822 1.102005 1.848251 12 C 2.612549 2.860747 3.651499 1.390694 2.165471 13 H 2.733042 3.421953 4.221447 2.162230 3.124933 14 H 2.453598 3.607688 4.414238 2.161545 2.496823 15 H 3.701498 1.102599 1.855912 2.395366 3.116886 16 H 1.859239 2.675084 3.729627 2.998665 3.826354 11 12 13 14 15 11 H 0.000000 12 C 2.165017 0.000000 13 H 2.502411 1.097586 0.000000 14 H 3.093418 1.098846 1.865572 0.000000 15 H 2.426495 2.830416 3.028354 3.747036 0.000000 16 H 3.469702 2.360103 2.258663 2.960211 2.074829 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 1.336206 0.547429 -0.310751 2 1 0 1.991822 0.969890 -1.090183 3 6 0 1.173284 -0.838061 -0.258650 4 1 0 1.723066 -1.467127 -0.976012 5 6 0 0.561353 1.397952 0.463227 6 1 0 0.545182 2.474881 0.253176 7 6 0 0.207122 -1.406971 0.556665 8 1 0 -0.015550 -2.480434 0.480758 9 6 0 -1.490097 -0.560371 -0.329375 10 1 0 -1.305282 -1.018788 -1.313253 11 1 0 -2.132341 -1.162639 0.333354 12 6 0 -1.430582 0.820733 -0.177592 13 1 0 -1.881408 1.299869 0.700975 14 1 0 -1.268994 1.464225 -1.053531 15 1 0 -0.032833 -0.950540 1.531251 16 1 0 0.232627 1.106393 1.472323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3828905 3.8100251 2.4381820 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 141.9936414058 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998002 0.002598 -0.001461 -0.063115 Ang= 7.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112932563838 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0053 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 0.001521677 -0.007863666 -0.000178666 2 1 0.000818774 -0.000045812 -0.000499041 3 6 0.002803139 0.000037030 0.003096002 4 1 0.000232058 -0.000323415 -0.001283547 5 6 0.000262767 0.007891561 -0.001717961 6 1 -0.000565501 -0.000253028 0.001037419 7 6 -0.003185070 0.000246917 -0.000301079 8 1 -0.000124279 -0.000090204 -0.000340787 9 6 -0.000069849 -0.008648002 -0.000026908 10 1 -0.000727747 -0.001534223 0.000148533 11 1 -0.001184140 -0.001104688 0.001575322 12 6 -0.001546219 0.012228352 0.001338151 13 1 0.000619427 -0.000283262 -0.000992107 14 1 0.000508921 -0.000298426 0.000123876 15 1 0.001605438 0.000594622 -0.001910550 16 1 -0.000969398 -0.000553756 -0.000068660 ------------------------------------------------------------------- Cartesian Forces: Max 0.012228352 RMS 0.002914442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010812442 RMS 0.001583937 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11215 0.00133 0.00725 0.01024 0.01205 Eigenvalues --- 0.01560 0.01614 0.02323 0.02878 0.03032 Eigenvalues --- 0.03339 0.03541 0.04177 0.04565 0.04633 Eigenvalues --- 0.05154 0.05566 0.05837 0.05972 0.06825 Eigenvalues --- 0.07246 0.07461 0.09249 0.09864 0.10088 Eigenvalues --- 0.10431 0.14166 0.16191 0.37203 0.38194 Eigenvalues --- 0.38624 0.38801 0.38816 0.40035 0.40473 Eigenvalues --- 0.41030 0.41723 0.42050 0.44325 0.51401 Eigenvalues --- 0.59703 0.76333 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 R14 1 -0.61684 -0.54705 0.20144 0.18155 0.16069 D10 D16 D39 D13 A20 1 0.15312 -0.14105 -0.13302 -0.13100 0.12972 RFO step: Lambda0=1.093825715D-05 Lambda=-1.67376243D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05127532 RMS(Int)= 0.00149479 Iteration 2 RMS(Cart)= 0.00179133 RMS(Int)= 0.00055288 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00055288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08369 -0.00054 0.00000 -0.00112 -0.00112 2.08257 R2 2.63808 0.00068 0.00000 0.00221 0.00254 2.64061 R3 2.62041 -0.00791 0.00000 -0.00973 -0.00983 2.61058 R4 2.08092 -0.00011 0.00000 0.00086 0.00086 2.08178 R5 2.61975 -0.00278 0.00000 -0.00804 -0.00760 2.61215 R6 2.07368 0.00005 0.00000 0.00297 0.00297 2.07664 R7 4.10190 -0.00144 0.00000 -0.07437 -0.07448 4.02742 R8 2.07985 -0.00064 0.00000 -0.00023 -0.00023 2.07962 R9 2.07669 -0.00016 0.00000 -0.00025 -0.00025 2.07645 R10 3.95596 -0.00164 0.00000 0.03030 0.03016 3.98612 R11 2.08361 -0.00095 0.00000 -0.00294 -0.00294 2.08068 R12 2.08069 -0.00096 0.00000 -0.00204 -0.00204 2.07865 R13 2.08249 -0.00069 0.00000 -0.00308 -0.00308 2.07941 R14 2.62803 -0.01081 0.00000 -0.01316 -0.01345 2.61458 R15 2.07414 0.00011 0.00000 0.00447 0.00447 2.07860 R16 2.07652 -0.00034 0.00000 0.00111 0.00111 2.07763 A1 2.06692 0.00018 0.00000 -0.00192 -0.00185 2.06507 A2 2.08495 0.00002 0.00000 0.00170 0.00184 2.08679 A3 2.12080 -0.00024 0.00000 -0.00210 -0.00249 2.11831 A4 2.07645 -0.00037 0.00000 -0.00836 -0.00863 2.06783 A5 2.10664 0.00009 0.00000 0.00601 0.00606 2.11271 A6 2.09053 0.00017 0.00000 -0.00138 -0.00160 2.08893 A7 2.09826 -0.00053 0.00000 -0.00702 -0.00684 2.09142 A8 1.75677 -0.00064 0.00000 -0.01103 -0.01187 1.74489 A9 2.11316 0.00060 0.00000 0.00621 0.00598 2.11914 A10 1.76292 0.00085 0.00000 0.00957 0.01022 1.77313 A11 2.01649 -0.00035 0.00000 -0.01201 -0.01255 2.00394 A12 1.49687 0.00071 0.00000 0.04012 0.03998 1.53686 A13 2.09607 0.00026 0.00000 -0.00006 -0.00019 2.09588 A14 1.72151 -0.00091 0.00000 0.00366 0.00252 1.72404 A15 2.09628 0.00076 0.00000 0.01542 0.01545 2.11172 A16 1.77371 0.00041 0.00000 0.00341 0.00427 1.77798 A17 2.00570 -0.00032 0.00000 -0.00215 -0.00244 2.00325 A18 1.60106 -0.00109 0.00000 -0.03810 -0.03794 1.56312 A19 1.64461 0.00009 0.00000 -0.03031 -0.02967 1.61494 A20 1.56774 -0.00086 0.00000 -0.00677 -0.00546 1.56228 A21 1.89730 0.00071 0.00000 0.01533 0.01292 1.91022 A22 1.99069 0.00103 0.00000 0.01869 0.01833 2.00902 A23 2.09881 -0.00128 0.00000 -0.00945 -0.00901 2.08980 A24 2.09677 0.00035 0.00000 0.00153 0.00147 2.09824 A25 1.91302 0.00106 0.00000 0.01198 0.00953 1.92254 A26 1.59533 -0.00004 0.00000 -0.00996 -0.00923 1.58610 A27 1.51543 -0.00026 0.00000 0.04344 0.04447 1.55990 A28 2.09822 -0.00060 0.00000 -0.00653 -0.00635 2.09188 A29 2.09539 0.00048 0.00000 0.00436 0.00352 2.09891 A30 2.02956 -0.00018 0.00000 -0.01511 -0.01543 2.01413 D1 0.02896 -0.00012 0.00000 -0.01445 -0.01441 0.01454 D2 -2.96416 0.00074 0.00000 0.01453 0.01492 -2.94925 D3 3.01439 -0.00040 0.00000 -0.03142 -0.03168 2.98271 D4 0.02127 0.00045 0.00000 -0.00244 -0.00235 0.01892 D5 0.07768 -0.00073 0.00000 -0.05305 -0.05294 0.02474 D6 1.98950 -0.00034 0.00000 -0.05171 -0.05124 1.93826 D7 -2.69725 0.00023 0.00000 -0.00960 -0.00978 -2.70703 D8 -2.90618 -0.00046 0.00000 -0.03559 -0.03513 -2.94131 D9 -0.99436 -0.00007 0.00000 -0.03425 -0.03343 -1.02779 D10 0.60208 0.00051 0.00000 0.00787 0.00803 0.61011 D11 2.98231 -0.00085 0.00000 -0.02079 -0.02144 2.96086 D12 1.08196 -0.00084 0.00000 -0.02733 -0.02822 1.05373 D13 -0.61260 0.00081 0.00000 0.01186 0.01172 -0.60089 D14 -0.00963 0.00005 0.00000 0.00900 0.00882 -0.00081 D15 -1.90998 0.00006 0.00000 0.00246 0.00204 -1.90794 D16 2.67865 0.00172 0.00000 0.04165 0.04198 2.72063 D17 0.69980 0.00102 0.00000 0.10404 0.10404 0.80384 D18 2.84484 0.00063 0.00000 0.09564 0.09545 2.94028 D19 -1.40940 0.00045 0.00000 0.08100 0.08053 -1.32887 D20 2.86302 0.00052 0.00000 0.09590 0.09596 2.95898 D21 -1.27513 0.00013 0.00000 0.08750 0.08737 -1.18776 D22 0.75382 -0.00005 0.00000 0.07286 0.07245 0.82627 D23 -1.40935 0.00030 0.00000 0.09099 0.09131 -1.31804 D24 0.73569 -0.00009 0.00000 0.08259 0.08272 0.81840 D25 2.76464 -0.00027 0.00000 0.06795 0.06780 2.83244 D26 1.05917 -0.00034 0.00000 0.08308 0.08275 1.14192 D27 3.05084 0.00062 0.00000 0.10039 0.10017 -3.13218 D28 -1.10410 0.00080 0.00000 0.10252 0.10225 -1.00185 D29 -1.09288 -0.00044 0.00000 0.08080 0.08071 -1.01217 D30 0.89879 0.00052 0.00000 0.09811 0.09812 0.99691 D31 3.02704 0.00070 0.00000 0.10024 0.10020 3.12724 D32 -3.11546 0.00010 0.00000 0.09183 0.09169 -3.02377 D33 -1.12379 0.00106 0.00000 0.10914 0.10911 -1.01469 D34 1.00446 0.00124 0.00000 0.11128 0.11119 1.11564 D35 0.22854 -0.00013 0.00000 -0.11257 -0.11331 0.11523 D36 -1.58219 -0.00050 0.00000 -0.10488 -0.10490 -1.68709 D37 1.93805 0.00043 0.00000 -0.04934 -0.04999 1.88807 D38 -1.63402 -0.00007 0.00000 -0.07988 -0.08001 -1.71403 D39 2.83844 -0.00044 0.00000 -0.07220 -0.07160 2.76684 D40 0.07549 0.00049 0.00000 -0.01665 -0.01669 0.05881 D41 1.99339 -0.00057 0.00000 -0.11020 -0.11089 1.88250 D42 0.18267 -0.00095 0.00000 -0.10252 -0.10248 0.08018 D43 -2.58027 -0.00002 0.00000 -0.04697 -0.04757 -2.62785 Item Value Threshold Converged? Maximum Force 0.010812 0.000450 NO RMS Force 0.001584 0.000300 NO Maximum Displacement 0.167597 0.001800 NO RMS Displacement 0.051258 0.001200 NO Predicted change in Energy=-1.036412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389542 1.185395 1.316608 2 1 0 -3.383074 1.196622 0.839866 3 6 0 -1.760420 2.407798 1.566663 4 1 0 -2.286668 3.335495 1.290921 5 6 0 -1.717455 -0.012595 1.463407 6 1 0 -2.166162 -0.941162 1.083891 7 6 0 -0.433252 2.461452 1.949378 8 1 0 0.093428 3.425408 1.977283 9 6 0 0.427606 1.545534 0.255435 10 1 0 0.122318 2.369818 -0.405847 11 1 0 1.422428 1.657344 0.712220 12 6 0 -0.121968 0.287598 0.082684 13 1 0 0.403162 -0.597426 0.471094 14 1 0 -0.818999 0.096552 -0.745813 15 1 0 0.005441 1.677331 2.585777 16 1 0 -0.960572 -0.153123 2.249824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102050 0.000000 3 C 1.397351 2.151321 0.000000 4 H 2.152713 2.445472 1.101632 0.000000 5 C 1.381459 2.150650 2.422975 3.400509 0.000000 6 H 2.150884 2.471952 3.407819 4.283361 1.098912 7 C 2.419874 3.395918 1.382290 2.152363 2.829533 8 H 3.408708 4.283372 2.154274 2.478716 3.919596 9 C 3.031850 3.870992 2.692634 3.412254 2.913460 10 H 3.267897 3.900764 2.727076 3.100769 3.543271 11 H 3.888333 4.829224 3.379908 4.111991 3.634810 12 C 2.733222 3.469072 3.063000 3.928796 2.131218 13 H 3.419435 4.205970 3.861700 4.834787 2.413240 14 H 2.811719 3.209206 3.402304 4.097936 2.387422 15 H 2.754766 3.842046 2.165743 3.111258 2.661567 16 H 2.168980 3.110998 2.768534 3.853372 1.100487 6 7 8 9 10 6 H 0.000000 7 C 3.915333 0.000000 8 H 4.997083 1.098809 0.000000 9 C 3.687497 2.109366 2.571063 0.000000 10 H 4.291742 2.421598 2.606610 1.099972 0.000000 11 H 4.446162 2.370800 2.548073 1.100374 1.856873 12 C 2.586697 2.882202 3.671751 1.383574 2.152668 13 H 2.663663 3.498807 4.306709 2.153923 3.106837 14 H 2.497902 3.606328 4.396482 2.157793 2.483826 15 H 3.718606 1.101046 1.853047 2.371938 3.072949 16 H 1.853066 2.684089 3.740465 2.964804 3.819747 11 12 13 14 15 11 H 0.000000 12 C 2.158165 0.000000 13 H 2.486168 1.099950 0.000000 14 H 3.096114 1.099436 1.859071 0.000000 15 H 2.349142 2.865845 3.131227 3.778631 0.000000 16 H 3.364625 2.365161 2.284963 3.009355 2.096809 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 1.272669 0.661729 -0.299585 2 1 0 1.870672 1.153960 -1.083560 3 6 0 1.237885 -0.734900 -0.271173 4 1 0 1.819872 -1.290255 -1.023812 5 6 0 0.427713 1.418332 0.489104 6 1 0 0.339790 2.499781 0.314907 7 6 0 0.338715 -1.409455 0.533311 8 1 0 0.205450 -2.494367 0.421107 9 6 0 -1.453745 -0.664440 -0.292196 10 1 0 -1.268927 -1.154263 -1.259592 11 1 0 -2.025431 -1.263224 0.432687 12 6 0 -1.458599 0.716810 -0.212171 13 1 0 -1.973254 1.215138 0.622509 14 1 0 -1.333782 1.324771 -1.119674 15 1 0 0.043788 -1.007390 1.514975 16 1 0 0.133995 1.087398 1.496717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771021 3.8553281 2.4532788 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 142.1881242512 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 -0.003589 -0.000965 -0.039620 Ang= -4.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111868697229 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 1.0052 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 -0.000191206 -0.000261681 -0.000063431 2 1 0.000026673 0.000020128 -0.000021127 3 6 -0.000060850 -0.000076244 0.000020479 4 1 -0.000014794 0.000019029 -0.000113404 5 6 0.000283482 0.000074780 -0.000140859 6 1 0.000169125 -0.000145612 0.000196903 7 6 -0.000315737 0.000027448 0.000155117 8 1 -0.000029940 0.000046722 -0.000184096 9 6 0.000129656 -0.000863405 -0.000298563 10 1 0.000201280 0.000035715 0.000062422 11 1 -0.000157051 -0.000310138 0.000465745 12 6 -0.000291180 0.000965455 0.000271609 13 1 0.000075202 -0.000106124 -0.000477286 14 1 -0.000111992 0.000271643 0.000141178 15 1 0.000364748 0.000124419 -0.000113406 16 1 -0.000077417 0.000177864 0.000098720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965455 RMS 0.000265170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905993 RMS 0.000146575 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11202 0.00133 0.00799 0.01023 0.01271 Eigenvalues --- 0.01535 0.01656 0.02331 0.02883 0.03032 Eigenvalues --- 0.03327 0.03552 0.04174 0.04559 0.04644 Eigenvalues --- 0.05210 0.05574 0.05820 0.06056 0.06847 Eigenvalues --- 0.07117 0.07434 0.08831 0.09884 0.10064 Eigenvalues --- 0.10430 0.14117 0.16177 0.37228 0.38265 Eigenvalues --- 0.38626 0.38815 0.38851 0.40027 0.40473 Eigenvalues --- 0.41035 0.41723 0.42054 0.44471 0.51353 Eigenvalues --- 0.59727 0.76187 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 R14 1 0.62528 0.53937 -0.20079 -0.17290 -0.16249 D10 D16 D13 A20 D39 1 -0.14472 0.14044 0.13519 -0.13501 0.13446 RFO step: Lambda0=1.891762615D-08 Lambda=-4.20289608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05273224 RMS(Int)= 0.00148958 Iteration 2 RMS(Cart)= 0.00184036 RMS(Int)= 0.00048251 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00048251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08257 -0.00001 0.00000 -0.00054 -0.00054 2.08203 R2 2.64061 0.00004 0.00000 -0.00082 -0.00051 2.64010 R3 2.61058 -0.00009 0.00000 0.00581 0.00588 2.61646 R4 2.08178 0.00005 0.00000 0.00033 0.00033 2.08211 R5 2.61215 0.00011 0.00000 0.00497 0.00522 2.61737 R6 2.07664 -0.00001 0.00000 -0.00027 -0.00027 2.07637 R7 4.02742 -0.00014 0.00000 -0.03221 -0.03235 3.99507 R8 2.07962 -0.00001 0.00000 0.00052 0.00052 2.08014 R9 2.07645 0.00002 0.00000 -0.00018 -0.00018 2.07627 R10 3.98612 -0.00009 0.00000 0.02503 0.02496 4.01109 R11 2.08068 -0.00001 0.00000 -0.00058 -0.00058 2.08009 R12 2.07865 -0.00007 0.00000 -0.00085 -0.00085 2.07780 R13 2.07941 0.00002 0.00000 -0.00092 -0.00092 2.07849 R14 2.61458 -0.00091 0.00000 0.00495 0.00464 2.61922 R15 2.07860 -0.00005 0.00000 0.00040 0.00040 2.07901 R16 2.07763 -0.00008 0.00000 0.00030 0.00030 2.07793 A1 2.06507 0.00000 0.00000 0.00164 0.00173 2.06679 A2 2.08679 0.00004 0.00000 0.00111 0.00125 2.08804 A3 2.11831 -0.00005 0.00000 -0.00415 -0.00447 2.11384 A4 2.06783 0.00000 0.00000 -0.00003 -0.00003 2.06779 A5 2.11271 -0.00008 0.00000 -0.00004 -0.00016 2.11254 A6 2.08893 0.00007 0.00000 -0.00056 -0.00050 2.08844 A7 2.09142 0.00000 0.00000 0.00488 0.00509 2.09650 A8 1.74489 -0.00010 0.00000 -0.01089 -0.01195 1.73294 A9 2.11914 0.00003 0.00000 -0.00426 -0.00425 2.11489 A10 1.77313 0.00005 0.00000 0.00173 0.00246 1.77559 A11 2.00394 -0.00004 0.00000 -0.00289 -0.00299 2.00095 A12 1.53686 0.00009 0.00000 0.01521 0.01528 1.55214 A13 2.09588 0.00004 0.00000 -0.00009 0.00001 2.09590 A14 1.72404 -0.00005 0.00000 0.00658 0.00573 1.72977 A15 2.11172 0.00010 0.00000 0.00233 0.00238 2.11411 A16 1.77798 -0.00005 0.00000 -0.00177 -0.00112 1.77686 A17 2.00325 -0.00006 0.00000 -0.00019 -0.00026 2.00299 A18 1.56312 -0.00010 0.00000 -0.01044 -0.01046 1.55266 A19 1.61494 -0.00014 0.00000 -0.03179 -0.03089 1.58405 A20 1.56228 -0.00002 0.00000 0.01172 0.01273 1.57501 A21 1.91022 0.00006 0.00000 0.00874 0.00650 1.91673 A22 2.00902 0.00008 0.00000 0.00793 0.00789 2.01691 A23 2.08980 0.00004 0.00000 0.00466 0.00483 2.09463 A24 2.09824 -0.00008 0.00000 -0.00747 -0.00743 2.09081 A25 1.92254 0.00015 0.00000 -0.00142 -0.00373 1.91881 A26 1.58610 0.00001 0.00000 -0.00844 -0.00754 1.57856 A27 1.55990 -0.00003 0.00000 0.02970 0.03076 1.59066 A28 2.09188 -0.00009 0.00000 -0.00084 -0.00069 2.09119 A29 2.09891 0.00003 0.00000 -0.00851 -0.00851 2.09040 A30 2.01413 0.00000 0.00000 0.00152 0.00139 2.01552 D1 0.01454 -0.00002 0.00000 -0.01219 -0.01219 0.00235 D2 -2.94925 0.00002 0.00000 -0.00806 -0.00775 -2.95700 D3 2.98271 -0.00007 0.00000 -0.02133 -0.02166 2.96104 D4 0.01892 -0.00003 0.00000 -0.01721 -0.01722 0.00169 D5 0.02474 -0.00003 0.00000 -0.02867 -0.02853 -0.00379 D6 1.93826 -0.00004 0.00000 -0.03197 -0.03161 1.90664 D7 -2.70703 0.00002 0.00000 -0.02157 -0.02178 -2.72880 D8 -2.94131 0.00003 0.00000 -0.01946 -0.01898 -2.96029 D9 -1.02779 0.00002 0.00000 -0.02276 -0.02206 -1.04985 D10 0.61011 0.00007 0.00000 -0.01236 -0.01222 0.59789 D11 2.96086 -0.00011 0.00000 -0.00585 -0.00630 2.95456 D12 1.05373 -0.00003 0.00000 -0.00807 -0.00878 1.04496 D13 -0.60089 0.00010 0.00000 -0.00023 -0.00040 -0.60129 D14 -0.00081 -0.00006 0.00000 -0.00173 -0.00185 -0.00266 D15 -1.90794 0.00001 0.00000 -0.00395 -0.00433 -1.91227 D16 2.72063 0.00015 0.00000 0.00388 0.00404 2.72467 D17 0.80384 0.00025 0.00000 0.10283 0.10272 0.90656 D18 2.94028 0.00019 0.00000 0.09781 0.09776 3.03804 D19 -1.32887 0.00019 0.00000 0.09971 0.09952 -1.22935 D20 2.95898 0.00022 0.00000 0.10475 0.10473 3.06371 D21 -1.18776 0.00017 0.00000 0.09972 0.09976 -1.08800 D22 0.82627 0.00017 0.00000 0.10163 0.10153 0.92780 D23 -1.31804 0.00020 0.00000 0.10509 0.10513 -1.21291 D24 0.81840 0.00015 0.00000 0.10006 0.10016 0.91856 D25 2.83244 0.00015 0.00000 0.10197 0.10193 2.93436 D26 1.14192 0.00010 0.00000 0.08389 0.08396 1.22589 D27 -3.13218 0.00018 0.00000 0.09199 0.09190 -3.04028 D28 -1.00185 0.00010 0.00000 0.09058 0.09062 -0.91123 D29 -1.01217 0.00009 0.00000 0.08222 0.08228 -0.92989 D30 0.99691 0.00017 0.00000 0.09033 0.09022 1.08713 D31 3.12724 0.00009 0.00000 0.08892 0.08894 -3.06701 D32 -3.02377 0.00018 0.00000 0.08497 0.08500 -2.93877 D33 -1.01469 0.00026 0.00000 0.09308 0.09294 -0.92175 D34 1.11564 0.00018 0.00000 0.09167 0.09166 1.20730 D35 0.11523 -0.00018 0.00000 -0.11205 -0.11212 0.00310 D36 -1.68709 -0.00025 0.00000 -0.10002 -0.09978 -1.78687 D37 1.88807 -0.00011 0.00000 -0.07981 -0.08018 1.80789 D38 -1.71403 -0.00007 0.00000 -0.08032 -0.08006 -1.79410 D39 2.76684 -0.00013 0.00000 -0.06829 -0.06772 2.69912 D40 0.05881 0.00001 0.00000 -0.04808 -0.04812 0.01069 D41 1.88250 -0.00020 0.00000 -0.09514 -0.09546 1.78704 D42 0.08018 -0.00027 0.00000 -0.08310 -0.08311 -0.00293 D43 -2.62785 -0.00013 0.00000 -0.06290 -0.06351 -2.69136 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.178088 0.001800 NO RMS Displacement 0.052716 0.001200 NO Predicted change in Energy=-2.599258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386824 1.170530 1.322709 2 1 0 -3.379961 1.158484 0.845827 3 6 0 -1.774832 2.405120 1.553126 4 1 0 -2.308763 3.320535 1.251612 5 6 0 -1.688549 -0.014642 1.480232 6 1 0 -2.124953 -0.961879 1.134424 7 6 0 -0.448592 2.482770 1.944822 8 1 0 0.067742 3.452573 1.951905 9 6 0 0.450681 1.524143 0.278188 10 1 0 0.209324 2.382953 -0.364577 11 1 0 1.430041 1.565210 0.777106 12 6 0 -0.158143 0.299001 0.055837 13 1 0 0.342164 -0.626743 0.376854 14 1 0 -0.874528 0.187351 -0.770861 15 1 0 -0.002921 1.718359 2.599557 16 1 0 -0.915615 -0.121723 2.256627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101763 0.000000 3 C 1.397083 2.151932 0.000000 4 H 2.152596 2.446750 1.101807 0.000000 5 C 1.384570 2.153966 2.422397 3.400050 0.000000 6 H 2.156663 2.480781 3.410950 4.287959 1.098767 7 C 2.421930 3.399183 1.385051 2.154676 2.826731 8 H 3.410059 4.286363 2.156678 2.481053 3.915178 9 C 3.044257 3.889696 2.711917 3.433527 2.896390 10 H 3.325190 3.980875 2.759520 3.135585 3.571233 11 H 3.875811 4.827656 3.402773 4.157521 3.565939 12 C 2.707682 3.426792 3.048163 3.896757 2.114099 13 H 3.401795 4.154658 3.880397 4.834628 2.390796 14 H 2.763461 3.135917 3.336160 3.995531 2.402260 15 H 2.759248 3.846222 2.169406 3.114616 2.664118 16 H 2.169464 3.114849 2.760091 3.847084 1.100764 6 7 8 9 10 6 H 0.000000 7 C 3.915679 0.000000 8 H 4.996356 1.098712 0.000000 9 C 3.680671 2.122575 2.582017 0.000000 10 H 4.345544 2.403360 2.555430 1.099524 0.000000 11 H 4.376282 2.394731 2.607326 1.099888 1.860723 12 C 2.573229 2.901978 3.686613 1.386031 2.157461 13 H 2.602479 3.571119 4.381428 2.155881 3.102521 14 H 2.552333 3.581244 4.354653 2.154924 2.482030 15 H 3.719316 1.100738 1.852551 2.373232 3.045131 16 H 1.851405 2.664342 3.719602 2.913736 3.795997 11 12 13 14 15 11 H 0.000000 12 C 2.155422 0.000000 13 H 2.479584 1.100164 0.000000 14 H 3.099313 1.099592 1.860199 0.000000 15 H 2.323395 2.917051 3.249461 3.803078 0.000000 16 H 3.246048 2.365216 2.317456 3.043501 2.082430 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 1.234746 0.730630 -0.288957 2 1 0 1.799871 1.270935 -1.065221 3 6 0 1.274393 -0.665890 -0.288437 4 1 0 1.870839 -1.174784 -1.062553 5 6 0 0.344142 1.421401 0.515216 6 1 0 0.205169 2.503109 0.381482 7 6 0 0.422016 -1.404257 0.515700 8 1 0 0.340261 -2.491421 0.379467 9 6 0 -1.436592 -0.728939 -0.255564 10 1 0 -1.260430 -1.271695 -1.195423 11 1 0 -1.970047 -1.291598 0.524559 12 6 0 -1.471663 0.656641 -0.251211 13 1 0 -2.035098 1.187125 0.530767 14 1 0 -1.332889 1.209274 -1.191659 15 1 0 0.119238 -1.040039 1.509327 16 1 0 0.060833 1.041572 1.508769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715045 3.8578304 2.4567008 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 142.1829843358 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.001828 -0.000245 -0.024102 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111691190608 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0052 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 0.001317288 -0.001133324 0.000044446 2 1 -0.000113440 -0.000122184 0.000416492 3 6 0.002675623 -0.000534727 0.000273486 4 1 0.000042565 -0.000068121 0.000330070 5 6 0.000023224 0.001959583 -0.000954867 6 1 -0.000158654 0.000210409 -0.000228846 7 6 -0.002198159 -0.000861300 -0.001706663 8 1 -0.000155761 -0.000053247 -0.000200782 9 6 -0.001829425 -0.001549979 0.001152140 10 1 0.000311679 -0.000213111 -0.000072652 11 1 0.000085457 0.000295484 -0.000095863 12 6 0.000405238 0.002256744 0.000725585 13 1 -0.000097356 -0.000059399 -0.000172736 14 1 -0.000009399 -0.000269666 0.000058790 15 1 -0.000001894 0.000205012 0.000061913 16 1 -0.000296988 -0.000062174 0.000369488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675623 RMS 0.000887311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002956176 RMS 0.000508703 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11222 0.00172 0.00942 0.01061 0.01157 Eigenvalues --- 0.01522 0.01639 0.02346 0.02824 0.03008 Eigenvalues --- 0.03328 0.03564 0.04189 0.04563 0.04666 Eigenvalues --- 0.05224 0.05561 0.05858 0.06075 0.06856 Eigenvalues --- 0.07208 0.07419 0.08976 0.09942 0.10089 Eigenvalues --- 0.10437 0.14089 0.16162 0.37315 0.38395 Eigenvalues --- 0.38629 0.38815 0.39055 0.40012 0.40485 Eigenvalues --- 0.41010 0.41720 0.42057 0.44762 0.51329 Eigenvalues --- 0.60050 0.76057 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 R14 1 0.60233 0.55834 -0.20179 -0.17828 -0.16568 D10 D16 A20 D13 D39 1 -0.15151 0.14249 -0.13682 0.13472 0.13222 RFO step: Lambda0=3.471791461D-06 Lambda=-8.89711096D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481266 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08203 -0.00008 0.00000 0.00013 0.00013 2.08216 R2 2.64010 -0.00075 0.00000 0.00084 0.00084 2.64094 R3 2.61646 -0.00229 0.00000 -0.00673 -0.00673 2.60973 R4 2.08211 -0.00017 0.00000 0.00015 0.00015 2.08226 R5 2.61737 -0.00296 0.00000 -0.00914 -0.00914 2.60823 R6 2.07637 -0.00005 0.00000 0.00038 0.00038 2.07675 R7 3.99507 -0.00084 0.00000 0.00577 0.00577 4.00084 R8 2.08014 0.00006 0.00000 0.00039 0.00039 2.08053 R9 2.07627 -0.00012 0.00000 0.00035 0.00035 2.07662 R10 4.01109 -0.00130 0.00000 0.00080 0.00079 4.01188 R11 2.08009 -0.00011 0.00000 -0.00003 -0.00003 2.08006 R12 2.07780 -0.00019 0.00000 0.00007 0.00007 2.07787 R13 2.07849 0.00004 0.00000 0.00059 0.00059 2.07908 R14 2.61922 -0.00222 0.00000 -0.00857 -0.00857 2.61064 R15 2.07901 -0.00004 0.00000 0.00025 0.00025 2.07926 R16 2.07793 -0.00001 0.00000 0.00031 0.00031 2.07824 A1 2.06679 0.00015 0.00000 -0.00046 -0.00046 2.06634 A2 2.08804 0.00000 0.00000 0.00082 0.00082 2.08886 A3 2.11384 -0.00014 0.00000 0.00020 0.00019 2.11403 A4 2.06779 -0.00003 0.00000 -0.00149 -0.00149 2.06630 A5 2.11254 0.00021 0.00000 0.00294 0.00293 2.11548 A6 2.08844 -0.00016 0.00000 -0.00039 -0.00039 2.08804 A7 2.09650 -0.00012 0.00000 -0.00187 -0.00187 2.09463 A8 1.73294 0.00004 0.00000 0.00123 0.00123 1.73418 A9 2.11489 -0.00008 0.00000 0.00022 0.00021 2.11510 A10 1.77559 0.00003 0.00000 -0.00197 -0.00197 1.77362 A11 2.00095 0.00010 0.00000 0.00096 0.00097 2.00191 A12 1.55214 0.00019 0.00000 0.00268 0.00268 1.55482 A13 2.09590 -0.00012 0.00000 -0.00128 -0.00128 2.09462 A14 1.72977 0.00014 0.00000 0.00320 0.00319 1.73296 A15 2.11411 0.00007 0.00000 0.00435 0.00435 2.11846 A16 1.77686 -0.00006 0.00000 -0.00550 -0.00550 1.77136 A17 2.00299 0.00003 0.00000 -0.00090 -0.00092 2.00207 A18 1.55266 -0.00001 0.00000 -0.00315 -0.00315 1.54951 A19 1.58405 0.00011 0.00000 -0.00175 -0.00174 1.58231 A20 1.57501 -0.00005 0.00000 -0.00215 -0.00214 1.57286 A21 1.91673 0.00003 0.00000 0.00043 0.00041 1.91714 A22 2.01691 -0.00014 0.00000 -0.00375 -0.00375 2.01316 A23 2.09463 -0.00014 0.00000 -0.00103 -0.00103 2.09360 A24 2.09081 0.00023 0.00000 0.00589 0.00589 2.09671 A25 1.91881 -0.00012 0.00000 0.00118 0.00118 1.91999 A26 1.57856 0.00000 0.00000 -0.00244 -0.00244 1.57612 A27 1.59066 0.00003 0.00000 -0.00545 -0.00545 1.58521 A28 2.09119 0.00012 0.00000 0.00348 0.00347 2.09466 A29 2.09040 0.00007 0.00000 0.00420 0.00419 2.09460 A30 2.01552 -0.00016 0.00000 -0.00533 -0.00535 2.01017 D1 0.00235 0.00001 0.00000 0.00177 0.00177 0.00413 D2 -2.95700 -0.00008 0.00000 -0.00485 -0.00485 -2.96184 D3 2.96104 0.00009 0.00000 0.00535 0.00534 2.96639 D4 0.00169 0.00001 0.00000 -0.00127 -0.00127 0.00042 D5 -0.00379 0.00014 0.00000 0.01044 0.01044 0.00665 D6 1.90664 0.00016 0.00000 0.00816 0.00816 1.91480 D7 -2.72880 0.00040 0.00000 0.01215 0.01215 -2.71665 D8 -2.96029 0.00004 0.00000 0.00695 0.00695 -2.95334 D9 -1.04985 0.00006 0.00000 0.00467 0.00467 -1.04518 D10 0.59789 0.00030 0.00000 0.00867 0.00867 0.60655 D11 2.95456 -0.00003 0.00000 -0.00757 -0.00758 2.94699 D12 1.04496 -0.00001 0.00000 -0.00255 -0.00256 1.04240 D13 -0.60129 -0.00009 0.00000 -0.00169 -0.00170 -0.60299 D14 -0.00266 -0.00013 0.00000 -0.01417 -0.01417 -0.01683 D15 -1.91227 -0.00011 0.00000 -0.00915 -0.00915 -1.92142 D16 2.72467 -0.00019 0.00000 -0.00829 -0.00829 2.71638 D17 0.90656 -0.00005 0.00000 -0.00018 -0.00018 0.90638 D18 3.03804 0.00005 0.00000 0.00283 0.00282 3.04086 D19 -1.22935 -0.00011 0.00000 -0.00266 -0.00266 -1.23201 D20 3.06371 -0.00016 0.00000 -0.00241 -0.00241 3.06130 D21 -1.08800 -0.00005 0.00000 0.00060 0.00060 -1.08740 D22 0.92780 -0.00022 0.00000 -0.00489 -0.00489 0.92291 D23 -1.21291 -0.00001 0.00000 -0.00098 -0.00099 -1.21390 D24 0.91856 0.00009 0.00000 0.00203 0.00202 0.92059 D25 2.93436 -0.00007 0.00000 -0.00346 -0.00346 2.93090 D26 1.22589 -0.00001 0.00000 0.00506 0.00506 1.23095 D27 -3.04028 -0.00015 0.00000 0.00126 0.00126 -3.03902 D28 -0.91123 0.00009 0.00000 0.00684 0.00684 -0.90438 D29 -0.92989 0.00009 0.00000 0.00712 0.00712 -0.92277 D30 1.08713 -0.00005 0.00000 0.00331 0.00332 1.09044 D31 -3.06701 0.00019 0.00000 0.00890 0.00890 -3.05810 D32 -2.93877 0.00007 0.00000 0.00917 0.00916 -2.92961 D33 -0.92175 -0.00007 0.00000 0.00537 0.00536 -0.91639 D34 1.20730 0.00017 0.00000 0.01095 0.01095 1.21825 D35 0.00310 -0.00005 0.00000 -0.00391 -0.00391 -0.00080 D36 -1.78687 -0.00003 0.00000 -0.00337 -0.00337 -1.79024 D37 1.80789 -0.00005 0.00000 -0.00784 -0.00785 1.80005 D38 -1.79410 -0.00014 0.00000 -0.00148 -0.00147 -1.79557 D39 2.69912 -0.00012 0.00000 -0.00094 -0.00094 2.69818 D40 0.01069 -0.00014 0.00000 -0.00541 -0.00541 0.00528 D41 1.78704 0.00002 0.00000 -0.00341 -0.00341 1.78363 D42 -0.00293 0.00004 0.00000 -0.00287 -0.00287 -0.00581 D43 -2.69136 0.00002 0.00000 -0.00735 -0.00735 -2.69871 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.021945 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-4.284370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386342 1.168501 1.324125 2 1 0 -3.382313 1.157898 0.852997 3 6 0 -1.772905 2.403039 1.553679 4 1 0 -2.310686 3.318279 1.258254 5 6 0 -1.690260 -0.014205 1.478599 6 1 0 -2.127198 -0.959203 1.126747 7 6 0 -0.450893 2.483498 1.942009 8 1 0 0.064398 3.454091 1.940292 9 6 0 0.453790 1.521408 0.279769 10 1 0 0.214997 2.380524 -0.363610 11 1 0 1.431318 1.566872 0.782575 12 6 0 -0.154736 0.301575 0.055649 13 1 0 0.340528 -0.627546 0.375181 14 1 0 -0.873729 0.188768 -0.768842 15 1 0 0.001079 1.723744 2.597813 16 1 0 -0.920774 -0.125203 2.258153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101832 0.000000 3 C 1.397528 2.152098 0.000000 4 H 2.152117 2.445376 1.101884 0.000000 5 C 1.381010 2.151337 2.419822 3.396900 0.000000 6 H 2.152496 2.476362 3.407707 4.283434 1.098970 7 C 2.420116 3.396526 1.380214 2.150166 2.826535 8 H 3.407302 4.281884 2.151711 2.474802 3.914213 9 C 3.046567 3.895692 2.712617 3.439260 2.896938 10 H 3.329327 3.989435 2.761930 3.144662 3.571900 11 H 3.876404 4.831487 3.400121 4.158881 3.567703 12 C 2.709365 3.433119 3.046098 3.898061 2.117153 13 H 3.400309 4.156400 3.878131 4.835110 2.391195 14 H 2.761954 3.140473 3.332510 3.995973 2.399774 15 H 2.762310 3.848625 2.167644 3.111466 2.670905 16 H 2.166556 3.111267 2.759423 3.845675 1.100969 6 7 8 9 10 6 H 0.000000 7 C 3.914950 0.000000 8 H 4.994207 1.098899 0.000000 9 C 3.678627 2.122996 2.577640 0.000000 10 H 4.342904 2.402060 2.546211 1.099563 0.000000 11 H 4.377504 2.393158 2.601994 1.100201 1.858819 12 C 2.574377 2.899456 3.679437 1.381493 2.152791 13 H 2.600868 3.572098 4.380135 2.154050 3.100009 14 H 2.546032 3.576771 4.345322 2.153560 2.480591 15 H 3.727171 1.100720 1.852146 2.370489 3.040913 16 H 1.852321 2.669467 3.725982 2.918006 3.800301 11 12 13 14 15 11 H 0.000000 12 C 2.155218 0.000000 13 H 2.484203 1.100297 0.000000 14 H 3.101501 1.099756 1.857304 0.000000 15 H 2.316308 2.917095 3.253288 3.802080 0.000000 16 H 3.251582 2.370649 2.321382 3.043599 2.093749 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 1.246899 0.711335 -0.287133 2 1 0 1.826431 1.241244 -1.060031 3 6 0 1.261811 -0.686113 -0.286710 4 1 0 1.855746 -1.203954 -1.056924 5 6 0 0.368983 1.416106 0.512711 6 1 0 0.246192 2.499185 0.372728 7 6 0 0.400069 -1.410258 0.512042 8 1 0 0.297191 -2.494759 0.367637 9 6 0 -1.450526 -0.704382 -0.252252 10 1 0 -1.285666 -1.251362 -1.191758 11 1 0 -1.988416 -1.261749 0.529068 12 6 0 -1.462011 0.677064 -0.251234 13 1 0 -2.014293 1.222319 0.528724 14 1 0 -1.311312 1.229096 -1.190389 15 1 0 0.100287 -1.048101 1.507309 16 1 0 0.082484 1.045572 1.509082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3801298 3.8587429 2.4556476 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 142.2229803176 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000071 -0.000167 0.008154 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111661892680 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0052 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 -0.000514072 0.000077273 -0.000296412 2 1 -0.000045726 0.000007087 0.000054780 3 6 -0.000981116 0.000523195 -0.000126892 4 1 -0.000038109 0.000004207 -0.000130696 5 6 -0.000296995 -0.000901510 0.000753792 6 1 0.000043718 -0.000000931 -0.000069423 7 6 0.001197712 0.000523290 0.000696605 8 1 -0.000000398 0.000074355 0.000133726 9 6 0.000352904 0.000685339 -0.000100707 10 1 0.000150851 0.000151558 -0.000010820 11 1 -0.000092660 -0.000018691 -0.000023678 12 6 0.000257281 -0.001028670 -0.000744786 13 1 -0.000080430 -0.000018812 0.000205491 14 1 -0.000079380 0.000032411 -0.000001956 15 1 -0.000015198 -0.000080216 -0.000102096 16 1 0.000141618 -0.000029886 -0.000236928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197712 RMS 0.000403538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334029 RMS 0.000246982 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11495 -0.00317 0.00656 0.01062 0.01141 Eigenvalues --- 0.01445 0.01629 0.02348 0.02891 0.03081 Eigenvalues --- 0.03330 0.03564 0.04170 0.04600 0.04849 Eigenvalues --- 0.05298 0.05542 0.05904 0.06113 0.06889 Eigenvalues --- 0.07199 0.07445 0.08992 0.09962 0.10122 Eigenvalues --- 0.10430 0.14184 0.16249 0.37441 0.38503 Eigenvalues --- 0.38636 0.38815 0.39947 0.40213 0.40506 Eigenvalues --- 0.41038 0.41722 0.42060 0.46265 0.51568 Eigenvalues --- 0.60132 0.77396 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D7 1 0.60670 0.55961 -0.20856 -0.16497 -0.16319 D10 A20 D39 D13 D16 1 -0.14298 -0.13385 0.13319 0.12700 0.12461 RFO step: Lambda0=1.063411880D-06 Lambda=-3.17330435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08574633 RMS(Int)= 0.00374451 Iteration 2 RMS(Cart)= 0.00463691 RMS(Int)= 0.00105427 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00105426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00002 0.00000 0.00151 0.00151 2.08367 R2 2.64094 0.00077 0.00000 -0.00077 0.00000 2.64095 R3 2.60973 0.00087 0.00000 0.00906 0.00944 2.61917 R4 2.08226 0.00006 0.00000 0.00001 0.00001 2.08226 R5 2.60823 0.00133 0.00000 0.02810 0.02854 2.63677 R6 2.07675 0.00001 0.00000 -0.00153 -0.00153 2.07522 R7 4.00084 0.00053 0.00000 0.03863 0.03894 4.03978 R8 2.08053 -0.00007 0.00000 -0.00420 -0.00420 2.07633 R9 2.07662 0.00007 0.00000 0.00136 0.00136 2.07798 R10 4.01188 0.00047 0.00000 -0.00874 -0.00956 4.00232 R11 2.08006 -0.00001 0.00000 -0.00152 -0.00152 2.07853 R12 2.07787 0.00009 0.00000 0.00178 0.00178 2.07965 R13 2.07908 -0.00009 0.00000 -0.00071 -0.00071 2.07837 R14 2.61064 0.00118 0.00000 0.02581 0.02499 2.63563 R15 2.07926 0.00004 0.00000 -0.00101 -0.00101 2.07825 R16 2.07824 0.00005 0.00000 -0.00233 -0.00233 2.07591 A1 2.06634 -0.00007 0.00000 0.00036 0.00009 2.06643 A2 2.08886 -0.00006 0.00000 -0.00966 -0.00998 2.07888 A3 2.11403 0.00013 0.00000 0.02012 0.01852 2.13255 A4 2.06630 -0.00003 0.00000 0.00124 0.00076 2.06705 A5 2.11548 -0.00007 0.00000 0.00718 0.00561 2.12109 A6 2.08804 0.00010 0.00000 0.00272 0.00239 2.09043 A7 2.09463 0.00002 0.00000 -0.01348 -0.01311 2.08153 A8 1.73418 -0.00002 0.00000 0.00021 -0.00114 1.73304 A9 2.11510 0.00007 0.00000 0.00420 0.00369 2.11879 A10 1.77362 0.00000 0.00000 -0.01376 -0.01320 1.76042 A11 2.00191 -0.00001 0.00000 0.02376 0.02340 2.02532 A12 1.55482 -0.00018 0.00000 -0.02119 -0.02087 1.53395 A13 2.09462 0.00008 0.00000 -0.01612 -0.01540 2.07921 A14 1.73296 -0.00010 0.00000 0.04850 0.04601 1.77897 A15 2.11846 -0.00008 0.00000 -0.00342 -0.00353 2.11493 A16 1.77136 0.00014 0.00000 -0.03069 -0.02872 1.74264 A17 2.00207 0.00001 0.00000 0.01520 0.01484 2.01691 A18 1.54951 -0.00006 0.00000 -0.00808 -0.00789 1.54162 A19 1.58231 -0.00005 0.00000 -0.03938 -0.03731 1.54500 A20 1.57286 -0.00009 0.00000 0.02752 0.03002 1.60288 A21 1.91714 0.00015 0.00000 0.02526 0.01999 1.93713 A22 2.01316 -0.00005 0.00000 -0.01429 -0.01422 1.99894 A23 2.09360 0.00008 0.00000 0.02783 0.02830 2.12190 A24 2.09671 -0.00004 0.00000 -0.02091 -0.02095 2.07575 A25 1.91999 -0.00001 0.00000 -0.01385 -0.01792 1.90206 A26 1.57612 -0.00010 0.00000 -0.04953 -0.04806 1.52806 A27 1.58521 0.00000 0.00000 0.00847 0.01048 1.59569 A28 2.09466 0.00005 0.00000 0.00641 0.00578 2.10045 A29 2.09460 -0.00003 0.00000 0.01418 0.01393 2.10852 A30 2.01017 0.00003 0.00000 0.00281 0.00229 2.01247 D1 0.00413 -0.00006 0.00000 -0.01078 -0.01131 -0.00718 D2 -2.96184 -0.00005 0.00000 -0.08355 -0.08356 -3.04540 D3 2.96639 -0.00003 0.00000 0.05699 0.05628 3.02267 D4 0.00042 -0.00003 0.00000 -0.01578 -0.01598 -0.01556 D5 0.00665 0.00009 0.00000 0.11260 0.11251 0.11916 D6 1.91480 0.00008 0.00000 0.09094 0.09103 2.00583 D7 -2.71665 -0.00014 0.00000 0.06679 0.06629 -2.65036 D8 -2.95334 0.00006 0.00000 0.04290 0.04342 -2.90992 D9 -1.04518 0.00006 0.00000 0.02124 0.02194 -1.02325 D10 0.60655 -0.00016 0.00000 -0.00291 -0.00281 0.60375 D11 2.94699 0.00006 0.00000 -0.05804 -0.05908 2.88791 D12 1.04240 -0.00007 0.00000 -0.04717 -0.04869 0.99371 D13 -0.60299 0.00007 0.00000 -0.06709 -0.06721 -0.67019 D14 -0.01683 0.00008 0.00000 -0.13156 -0.13213 -0.14896 D15 -1.92142 -0.00005 0.00000 -0.12070 -0.12174 -2.04316 D16 2.71638 0.00009 0.00000 -0.14062 -0.14026 2.57613 D17 0.90638 -0.00003 0.00000 0.09670 0.09568 1.00206 D18 3.04086 -0.00002 0.00000 0.07892 0.07892 3.11978 D19 -1.23201 0.00000 0.00000 0.08092 0.08047 -1.15154 D20 3.06130 -0.00001 0.00000 0.07771 0.07699 3.13829 D21 -1.08740 0.00000 0.00000 0.05992 0.06022 -1.02718 D22 0.92291 0.00002 0.00000 0.06192 0.06178 0.98469 D23 -1.21390 -0.00006 0.00000 0.09631 0.09570 -1.11820 D24 0.92059 -0.00005 0.00000 0.07852 0.07893 0.99952 D25 2.93090 -0.00003 0.00000 0.08052 0.08049 3.01139 D26 1.23095 0.00015 0.00000 0.18223 0.18234 1.41328 D27 -3.03902 0.00009 0.00000 0.16801 0.16753 -2.87149 D28 -0.90438 0.00005 0.00000 0.16288 0.16316 -0.74123 D29 -0.92277 0.00005 0.00000 0.19260 0.19288 -0.72990 D30 1.09044 0.00000 0.00000 0.17839 0.17808 1.26852 D31 -3.05810 -0.00005 0.00000 0.17325 0.17370 -2.88441 D32 -2.92961 0.00004 0.00000 0.18098 0.18106 -2.74855 D33 -0.91639 -0.00001 0.00000 0.16676 0.16625 -0.75014 D34 1.21825 -0.00005 0.00000 0.16163 0.16187 1.38012 D35 -0.00080 0.00002 0.00000 -0.15345 -0.15345 -0.15426 D36 -1.79024 0.00013 0.00000 -0.08499 -0.08438 -1.87462 D37 1.80005 0.00000 0.00000 -0.14494 -0.14551 1.65454 D38 -1.79557 -0.00006 0.00000 -0.13485 -0.13428 -1.92985 D39 2.69818 0.00005 0.00000 -0.06639 -0.06521 2.63297 D40 0.00528 -0.00008 0.00000 -0.12634 -0.12634 -0.12106 D41 1.78363 -0.00002 0.00000 -0.11221 -0.11304 1.67059 D42 -0.00581 0.00010 0.00000 -0.04375 -0.04397 -0.04977 D43 -2.69871 -0.00003 0.00000 -0.10370 -0.10509 -2.80380 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.367285 0.001800 NO RMS Displacement 0.085011 0.001200 NO Predicted change in Energy=-1.022622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393667 1.147734 1.342901 2 1 0 -3.430806 1.107047 0.970774 3 6 0 -1.805000 2.400647 1.534657 4 1 0 -2.397060 3.299905 1.300235 5 6 0 -1.679434 -0.032217 1.479269 6 1 0 -2.116026 -0.969717 1.109892 7 6 0 -0.462779 2.528954 1.893662 8 1 0 0.024565 3.510351 1.801343 9 6 0 0.511070 1.491968 0.324607 10 1 0 0.409356 2.394572 -0.296737 11 1 0 1.448633 1.434716 0.896725 12 6 0 -0.162285 0.311029 0.012828 13 1 0 0.264171 -0.662737 0.294597 14 1 0 -0.901906 0.282557 -0.798899 15 1 0 0.006213 1.831019 2.602705 16 1 0 -0.878772 -0.133786 2.224832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102629 0.000000 3 C 1.397530 2.152814 0.000000 4 H 2.152597 2.446590 1.101887 0.000000 5 C 1.386005 2.150301 2.436732 3.413222 0.000000 6 H 2.148250 2.461900 3.411234 4.283093 1.098161 7 C 2.437096 3.418001 1.395316 2.165171 2.865584 8 H 3.411740 4.290140 2.156357 2.481867 3.944253 9 C 3.097244 4.012989 2.766604 3.560577 2.907696 10 H 3.478499 4.243954 2.873572 3.353493 3.661495 11 H 3.878750 4.890989 3.453420 4.293147 3.503720 12 C 2.729145 3.497790 3.062838 3.947786 2.137757 13 H 3.382433 4.152374 3.899172 4.878114 2.361907 14 H 2.749762 3.194818 3.278318 3.968153 2.427691 15 H 2.795247 3.873039 2.178462 3.103189 2.752302 16 H 2.171406 3.102452 2.785245 3.866564 1.098745 6 7 8 9 10 6 H 0.000000 7 C 3.948193 0.000000 8 H 5.013108 1.099621 0.000000 9 C 3.684862 2.117936 2.547804 0.000000 10 H 4.435606 2.361466 2.407273 1.100503 0.000000 11 H 4.305060 2.417589 2.674802 1.099828 1.850884 12 C 2.580884 2.923530 3.670063 1.394716 2.182603 13 H 2.534617 3.643125 4.443237 2.169013 3.117354 14 H 2.585684 3.533981 4.247147 2.172888 2.536175 15 H 3.817920 1.099913 1.860826 2.357873 2.981087 16 H 1.863511 2.715310 3.778239 2.861048 3.796074 11 12 13 14 15 11 H 0.000000 12 C 2.153835 0.000000 13 H 2.482905 1.099764 0.000000 14 H 3.118918 1.098522 1.857163 0.000000 15 H 2.268921 3.007694 3.407744 3.846209 0.000000 16 H 3.104977 2.367314 2.304759 3.052348 2.187794 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 1.309266 0.637355 -0.252505 2 1 0 2.005160 1.145471 -0.940503 3 6 0 1.235737 -0.757681 -0.291959 4 1 0 1.870714 -1.296327 -1.013637 5 6 0 0.450387 1.400303 0.522896 6 1 0 0.398275 2.484715 0.357687 7 6 0 0.299109 -1.460730 0.466565 8 1 0 0.107810 -2.518458 0.234654 9 6 0 -1.525113 -0.609871 -0.192150 10 1 0 -1.482165 -1.269572 -1.071955 11 1 0 -2.071095 -1.028213 0.666055 12 6 0 -1.415738 0.775375 -0.311997 13 1 0 -1.908791 1.436667 0.415375 14 1 0 -1.170487 1.238994 -1.277223 15 1 0 0.040578 -1.144520 1.487829 16 1 0 0.088115 1.042740 1.496626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3501387 3.8001984 2.3989374 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 141.6994108704 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999431 0.000459 0.003806 0.033500 Ang= 3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113505381718 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0053 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 0.002018871 0.000525308 0.004930735 2 1 0.001247254 0.000503934 -0.002586385 3 6 0.009583515 -0.003981831 0.006811843 4 1 0.001905305 -0.000436137 -0.002967584 5 6 0.000641229 0.007070527 -0.005069383 6 1 0.000098642 -0.000979653 0.001848290 7 6 -0.011014462 -0.002981478 -0.007100031 8 1 -0.000449862 -0.000217033 0.002381095 9 6 -0.007205988 -0.009117705 -0.002081830 10 1 -0.001758596 -0.002624120 -0.001227899 11 1 0.000614523 -0.000226314 -0.000003314 12 6 0.001757137 0.011387764 0.006850669 13 1 0.001571781 0.000703862 -0.000808510 14 1 0.001491379 0.001093692 -0.000877351 15 1 -0.000587108 -0.000612288 -0.000711688 16 1 0.000086379 -0.000108528 0.000611344 ------------------------------------------------------------------- Cartesian Forces: Max 0.011387764 RMS 0.004111346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016135356 RMS 0.002585190 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11395 0.00166 0.00730 0.01080 0.01151 Eigenvalues --- 0.01592 0.01684 0.02351 0.02891 0.03074 Eigenvalues --- 0.03321 0.03556 0.04149 0.04605 0.04868 Eigenvalues --- 0.05261 0.05516 0.05917 0.06053 0.06927 Eigenvalues --- 0.07204 0.07418 0.08995 0.09858 0.10159 Eigenvalues --- 0.10485 0.13894 0.16289 0.37461 0.38513 Eigenvalues --- 0.38635 0.38815 0.40000 0.40387 0.40532 Eigenvalues --- 0.41039 0.41729 0.42060 0.46701 0.52027 Eigenvalues --- 0.60169 0.77273 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D7 1 -0.60426 -0.56498 0.20696 0.16325 0.15281 A20 D10 D39 R5 D13 1 0.14164 0.13996 -0.13855 0.12486 -0.12446 RFO step: Lambda0=1.892368951D-06 Lambda=-2.83288667D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04473743 RMS(Int)= 0.00111069 Iteration 2 RMS(Cart)= 0.00128781 RMS(Int)= 0.00026066 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00026066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08367 -0.00032 0.00000 -0.00148 -0.00148 2.08219 R2 2.64095 -0.00651 0.00000 -0.00102 -0.00085 2.64010 R3 2.61917 -0.00555 0.00000 -0.00778 -0.00769 2.61148 R4 2.08226 -0.00075 0.00000 0.00025 0.00025 2.08251 R5 2.63677 -0.01399 0.00000 -0.02601 -0.02592 2.61084 R6 2.07522 0.00018 0.00000 0.00124 0.00124 2.07646 R7 4.03978 -0.00257 0.00000 -0.03539 -0.03524 4.00453 R8 2.07633 0.00049 0.00000 0.00357 0.00357 2.07990 R9 2.07798 -0.00059 0.00000 -0.00066 -0.00066 2.07732 R10 4.00232 -0.00199 0.00000 0.00938 0.00912 4.01144 R11 2.07853 -0.00032 0.00000 0.00125 0.00125 2.07979 R12 2.07965 -0.00130 0.00000 -0.00193 -0.00193 2.07772 R13 2.07837 0.00053 0.00000 0.00118 0.00118 2.07956 R14 2.63563 -0.01614 0.00000 -0.02304 -0.02322 2.61241 R15 2.07825 -0.00022 0.00000 0.00114 0.00114 2.07939 R16 2.07591 -0.00038 0.00000 0.00185 0.00185 2.07775 A1 2.06643 0.00050 0.00000 0.00129 0.00088 2.06731 A2 2.07888 0.00113 0.00000 0.00971 0.00922 2.08810 A3 2.13255 -0.00174 0.00000 -0.01640 -0.01692 2.11564 A4 2.06705 0.00011 0.00000 -0.00168 -0.00225 2.06481 A5 2.12109 0.00112 0.00000 0.00026 -0.00034 2.12075 A6 2.09043 -0.00134 0.00000 -0.00407 -0.00455 2.08588 A7 2.08153 0.00046 0.00000 0.01239 0.01241 2.09394 A8 1.73304 -0.00042 0.00000 -0.00498 -0.00518 1.72786 A9 2.11879 -0.00020 0.00000 -0.00278 -0.00289 2.11590 A10 1.76042 0.00025 0.00000 0.01202 0.01202 1.77244 A11 2.02532 -0.00057 0.00000 -0.01970 -0.01993 2.00539 A12 1.53395 0.00099 0.00000 0.01973 0.01983 1.55377 A13 2.07921 -0.00062 0.00000 0.00810 0.00834 2.08756 A14 1.77897 0.00009 0.00000 -0.02828 -0.02864 1.75033 A15 2.11493 0.00034 0.00000 0.00442 0.00434 2.11927 A16 1.74264 0.00056 0.00000 0.02604 0.02647 1.76911 A17 2.01691 -0.00006 0.00000 -0.01217 -0.01227 2.00465 A18 1.54162 0.00026 0.00000 0.00172 0.00169 1.54331 A19 1.54500 0.00100 0.00000 0.02270 0.02313 1.56813 A20 1.60288 0.00013 0.00000 -0.01697 -0.01644 1.58644 A21 1.93713 -0.00008 0.00000 -0.00954 -0.01061 1.92651 A22 1.99894 0.00108 0.00000 0.01194 0.01201 2.01095 A23 2.12190 -0.00118 0.00000 -0.02082 -0.02071 2.10118 A24 2.07575 -0.00024 0.00000 0.01158 0.01154 2.08729 A25 1.90206 -0.00006 0.00000 0.00977 0.00912 1.91119 A26 1.52806 0.00088 0.00000 0.02817 0.02844 1.55650 A27 1.59569 0.00096 0.00000 0.00854 0.00898 1.60468 A28 2.10045 -0.00086 0.00000 -0.00376 -0.00417 2.09627 A29 2.10852 -0.00051 0.00000 -0.01353 -0.01378 2.09475 A30 2.01247 0.00078 0.00000 0.00051 0.00002 2.01249 D1 -0.00718 0.00000 0.00000 -0.00102 -0.00129 -0.00847 D2 -3.04540 0.00130 0.00000 0.06049 0.06032 -2.98509 D3 3.02267 -0.00106 0.00000 -0.05677 -0.05694 2.96572 D4 -0.01556 0.00025 0.00000 0.00474 0.00466 -0.01090 D5 0.11916 -0.00176 0.00000 -0.09390 -0.09398 0.02518 D6 2.00583 -0.00157 0.00000 -0.07828 -0.07840 1.92743 D7 -2.65036 -0.00069 0.00000 -0.05848 -0.05864 -2.70900 D8 -2.90992 -0.00066 0.00000 -0.03723 -0.03713 -2.94705 D9 -1.02325 -0.00047 0.00000 -0.02161 -0.02155 -1.04479 D10 0.60375 0.00041 0.00000 -0.00181 -0.00179 0.60195 D11 2.88791 0.00094 0.00000 0.04606 0.04589 2.93379 D12 0.99371 0.00045 0.00000 0.02971 0.02934 1.02304 D13 -0.67019 -0.00001 0.00000 0.04421 0.04420 -0.62599 D14 -0.14896 0.00218 0.00000 0.10824 0.10808 -0.04088 D15 -2.04316 0.00169 0.00000 0.09189 0.09153 -1.95163 D16 2.57613 0.00122 0.00000 0.10638 0.10639 2.68252 D17 1.00206 0.00020 0.00000 -0.02436 -0.02455 0.97752 D18 3.11978 -0.00040 0.00000 -0.01622 -0.01623 3.10355 D19 -1.15154 0.00035 0.00000 -0.01580 -0.01583 -1.16736 D20 3.13829 0.00063 0.00000 -0.00902 -0.00921 3.12908 D21 -1.02718 0.00003 0.00000 -0.00087 -0.00089 -1.02808 D22 0.98469 0.00078 0.00000 -0.00046 -0.00049 0.98420 D23 -1.11820 0.00025 0.00000 -0.02460 -0.02468 -1.14288 D24 0.99952 -0.00034 0.00000 -0.01646 -0.01637 0.98315 D25 3.01139 0.00041 0.00000 -0.01604 -0.01596 2.99542 D26 1.41328 -0.00172 0.00000 -0.08857 -0.08859 1.32470 D27 -2.87149 -0.00062 0.00000 -0.07585 -0.07604 -2.94752 D28 -0.74123 -0.00085 0.00000 -0.07372 -0.07372 -0.81495 D29 -0.72990 -0.00129 0.00000 -0.09707 -0.09695 -0.82684 D30 1.26852 -0.00019 0.00000 -0.08435 -0.08440 1.18412 D31 -2.88441 -0.00042 0.00000 -0.08221 -0.08208 -2.96649 D32 -2.74855 -0.00130 0.00000 -0.08634 -0.08629 -2.83484 D33 -0.75014 -0.00020 0.00000 -0.07362 -0.07374 -0.82388 D34 1.38012 -0.00043 0.00000 -0.07149 -0.07143 1.30869 D35 -0.15426 0.00011 0.00000 0.05985 0.05988 -0.09438 D36 -1.87462 -0.00056 0.00000 0.02033 0.02049 -1.85413 D37 1.65454 0.00103 0.00000 0.07073 0.07059 1.72513 D38 -1.92985 -0.00051 0.00000 0.04828 0.04842 -1.88144 D39 2.63297 -0.00118 0.00000 0.00875 0.00902 2.64200 D40 -0.12106 0.00042 0.00000 0.05916 0.05912 -0.06193 D41 1.67059 0.00009 0.00000 0.03826 0.03810 1.70868 D42 -0.04977 -0.00058 0.00000 -0.00127 -0.00130 -0.05107 D43 -2.80380 0.00101 0.00000 0.04914 0.04880 -2.75500 Item Value Threshold Converged? Maximum Force 0.016135 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.182223 0.001800 NO RMS Displacement 0.045069 0.001200 NO Predicted change in Energy=-1.633024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387681 1.154820 1.335536 2 1 0 -3.396031 1.127962 0.892165 3 6 0 -1.785589 2.398011 1.544820 4 1 0 -2.340381 3.303500 1.250304 5 6 0 -1.676167 -0.020158 1.486947 6 1 0 -2.107155 -0.970994 1.144080 7 6 0 -0.461068 2.504310 1.923186 8 1 0 0.036416 3.483994 1.889608 9 6 0 0.477335 1.503002 0.303647 10 1 0 0.312928 2.384405 -0.332718 11 1 0 1.435090 1.487885 0.845379 12 6 0 -0.172121 0.313275 0.031860 13 1 0 0.290268 -0.644777 0.313183 14 1 0 -0.901824 0.259918 -0.788861 15 1 0 0.001775 1.773479 2.603574 16 1 0 -0.889522 -0.116591 2.250680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101847 0.000000 3 C 1.397082 2.152325 0.000000 4 H 2.150890 2.444509 1.102018 0.000000 5 C 1.381937 2.151714 2.421335 3.397629 0.000000 6 H 2.152774 2.475940 3.407960 4.282170 1.098817 7 C 2.424519 3.401668 1.381599 2.150185 2.835438 8 H 3.407095 4.281059 2.148939 2.467884 3.920989 9 C 3.065020 3.935730 2.731735 3.475267 2.890984 10 H 3.404151 4.103092 2.815867 3.223468 3.612423 11 H 3.868433 4.844736 3.419112 4.208873 3.516493 12 C 2.704900 3.434740 3.039483 3.889397 2.119107 13 H 3.384548 4.131177 3.883899 4.836053 2.373760 14 H 2.742569 3.130562 3.286115 3.935865 2.420197 15 H 2.774916 3.858846 2.169256 3.107732 2.698051 16 H 2.167592 3.110797 2.761231 3.847437 1.100635 6 7 8 9 10 6 H 0.000000 7 C 3.923563 0.000000 8 H 4.999762 1.099272 0.000000 9 C 3.675129 2.122763 2.575657 0.000000 10 H 4.392770 2.388001 2.494852 1.099482 0.000000 11 H 4.322361 2.406284 2.651632 1.100453 1.857662 12 C 2.575022 2.908821 3.680784 1.382430 2.158186 13 H 2.558210 3.615711 4.426771 2.155932 3.097361 14 H 2.589252 3.547782 4.295247 2.154277 2.489404 15 H 3.756307 1.100575 1.853863 2.364102 3.015271 16 H 1.853968 2.675808 3.735230 2.877902 3.791413 11 12 13 14 15 11 H 0.000000 12 C 2.150500 0.000000 13 H 2.478326 1.100368 0.000000 14 H 3.104804 1.099499 1.858510 0.000000 15 H 2.286309 2.962457 3.343214 3.823084 0.000000 16 H 3.154844 2.371205 2.329116 3.062797 2.119271 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 1.264030 0.695268 -0.271756 2 1 0 1.873792 1.227001 -1.019766 3 6 0 1.253520 -0.701614 -0.292984 4 1 0 1.849883 -1.217006 -1.063156 5 6 0 0.387049 1.406089 0.525355 6 1 0 0.283642 2.492209 0.394783 7 6 0 0.377270 -1.429100 0.489171 8 1 0 0.255403 -2.506749 0.309670 9 6 0 -1.477039 -0.675106 -0.217336 10 1 0 -1.372285 -1.280257 -1.129300 11 1 0 -2.011277 -1.164202 0.611140 12 6 0 -1.440814 0.705145 -0.285945 13 1 0 -1.983731 1.309141 0.456510 14 1 0 -1.248417 1.203272 -1.247064 15 1 0 0.094636 -1.093323 1.498447 16 1 0 0.074249 1.025820 1.509707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767397 3.8485771 2.4444700 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 142.1329739850 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 -0.000871 -0.002997 -0.024134 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111837277516 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 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 0.000048893 -0.000245212 0.000782411 2 1 0.000217272 0.000073701 -0.000467864 3 6 -0.000388954 0.000233093 0.000432767 4 1 0.000143901 -0.000031636 -0.000611239 5 6 -0.000108720 0.000424502 -0.000524594 6 1 -0.000068081 -0.000075172 0.000237638 7 6 0.000163898 0.000018301 0.000029943 8 1 0.000260427 -0.000177467 0.000502469 9 6 0.000354951 0.000111499 -0.000258139 10 1 -0.000603290 -0.000116777 0.000031803 11 1 0.000130003 0.000329561 -0.000222387 12 6 -0.000286823 -0.000173689 0.000497512 13 1 0.000074078 0.000062567 0.000042889 14 1 0.000158634 -0.000124603 -0.000129444 15 1 -0.000198036 -0.000325794 -0.000282281 16 1 0.000101847 0.000017125 -0.000061481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782411 RMS 0.000291372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363734 RMS 0.000140383 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 18 19 20 23 24 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11395 0.00115 0.00847 0.01130 0.01187 Eigenvalues --- 0.01590 0.01704 0.02360 0.02882 0.03068 Eigenvalues --- 0.03325 0.03568 0.04156 0.04596 0.04885 Eigenvalues --- 0.05317 0.05522 0.05908 0.06076 0.06958 Eigenvalues --- 0.07279 0.07430 0.09028 0.09915 0.10119 Eigenvalues --- 0.10431 0.14055 0.16284 0.37463 0.38517 Eigenvalues --- 0.38636 0.38816 0.40015 0.40400 0.40560 Eigenvalues --- 0.41048 0.41732 0.42064 0.46764 0.52113 Eigenvalues --- 0.60357 0.77569 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 R14 1 0.59463 0.57458 -0.20880 -0.16277 -0.16220 D10 D39 A20 R5 D13 1 -0.14996 0.13838 -0.13319 -0.12353 0.11720 RFO step: Lambda0=2.071852658D-08 Lambda=-4.55215949D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05317272 RMS(Int)= 0.00153435 Iteration 2 RMS(Cart)= 0.00190430 RMS(Int)= 0.00047207 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00047207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 0.00028 0.00028 2.08247 R2 2.64010 -0.00011 0.00000 0.00212 0.00246 2.64256 R3 2.61148 -0.00030 0.00000 -0.00319 -0.00293 2.60855 R4 2.08251 0.00006 0.00000 -0.00030 -0.00030 2.08221 R5 2.61084 0.00013 0.00000 0.00354 0.00363 2.61448 R6 2.07646 0.00002 0.00000 -0.00016 -0.00016 2.07630 R7 4.00453 -0.00016 0.00000 -0.00159 -0.00157 4.00296 R8 2.07990 0.00003 0.00000 0.00015 0.00015 2.08005 R9 2.07732 -0.00006 0.00000 -0.00169 -0.00169 2.07563 R10 4.01144 -0.00003 0.00000 -0.00536 -0.00560 4.00584 R11 2.07979 -0.00004 0.00000 -0.00004 -0.00004 2.07974 R12 2.07772 -0.00002 0.00000 0.00010 0.00010 2.07782 R13 2.07956 0.00000 0.00000 -0.00146 -0.00146 2.07809 R14 2.61241 0.00001 0.00000 0.00556 0.00522 2.61763 R15 2.07939 -0.00001 0.00000 -0.00115 -0.00115 2.07825 R16 2.07775 0.00000 0.00000 -0.00008 -0.00008 2.07768 A1 2.06731 -0.00006 0.00000 -0.00169 -0.00157 2.06574 A2 2.08810 -0.00001 0.00000 -0.00084 -0.00069 2.08741 A3 2.11564 0.00005 0.00000 0.00105 0.00070 2.11634 A4 2.06481 0.00002 0.00000 0.00189 0.00205 2.06685 A5 2.12075 -0.00010 0.00000 -0.00935 -0.00990 2.11086 A6 2.08588 0.00005 0.00000 0.00507 0.00528 2.09116 A7 2.09394 0.00005 0.00000 0.00123 0.00141 2.09535 A8 1.72786 -0.00006 0.00000 0.00264 0.00195 1.72980 A9 2.11590 -0.00003 0.00000 -0.00166 -0.00173 2.11417 A10 1.77244 0.00002 0.00000 0.00165 0.00212 1.77456 A11 2.00539 -0.00004 0.00000 -0.00058 -0.00062 2.00477 A12 1.55377 0.00008 0.00000 -0.00208 -0.00204 1.55173 A13 2.08756 0.00008 0.00000 0.01034 0.01061 2.09816 A14 1.75033 -0.00014 0.00000 -0.02222 -0.02341 1.72693 A15 2.11927 0.00001 0.00000 -0.00527 -0.00534 2.11393 A16 1.76911 0.00001 0.00000 0.00377 0.00458 1.77370 A17 2.00465 -0.00005 0.00000 -0.00141 -0.00151 2.00313 A18 1.54331 0.00004 0.00000 0.00954 0.00963 1.55294 A19 1.56813 0.00002 0.00000 0.01003 0.01099 1.57912 A20 1.58644 -0.00002 0.00000 -0.01273 -0.01173 1.57471 A21 1.92651 -0.00008 0.00000 -0.00925 -0.01157 1.91494 A22 2.01095 0.00004 0.00000 0.00207 0.00199 2.01294 A23 2.10118 -0.00004 0.00000 -0.00567 -0.00560 2.09559 A24 2.08729 0.00004 0.00000 0.00896 0.00912 2.09641 A25 1.91119 0.00002 0.00000 0.01128 0.00918 1.92036 A26 1.55650 0.00013 0.00000 0.02212 0.02292 1.57941 A27 1.60468 -0.00005 0.00000 -0.02976 -0.02886 1.57581 A28 2.09627 -0.00009 0.00000 -0.00202 -0.00205 2.09423 A29 2.09475 0.00005 0.00000 0.00222 0.00232 2.09707 A30 2.01249 0.00000 0.00000 -0.00207 -0.00197 2.01052 D1 -0.00847 -0.00001 0.00000 0.00770 0.00767 -0.00080 D2 -2.98509 0.00016 0.00000 0.02382 0.02405 -2.96104 D3 2.96572 -0.00016 0.00000 -0.00251 -0.00278 2.96294 D4 -0.01090 0.00001 0.00000 0.01362 0.01360 0.00270 D5 0.02518 -0.00029 0.00000 -0.01887 -0.01880 0.00638 D6 1.92743 -0.00028 0.00000 -0.01467 -0.01441 1.91302 D7 -2.70900 -0.00022 0.00000 -0.01584 -0.01599 -2.72500 D8 -2.94705 -0.00013 0.00000 -0.00846 -0.00814 -2.95519 D9 -1.04479 -0.00013 0.00000 -0.00426 -0.00376 -1.04855 D10 0.60195 -0.00007 0.00000 -0.00544 -0.00533 0.59662 D11 2.93379 0.00011 0.00000 0.02210 0.02162 2.95541 D12 1.02304 0.00016 0.00000 0.02827 0.02767 1.05071 D13 -0.62599 0.00019 0.00000 0.03202 0.03192 -0.59407 D14 -0.04088 0.00028 0.00000 0.03873 0.03855 -0.00233 D15 -1.95163 0.00033 0.00000 0.04489 0.04460 -1.90703 D16 2.68252 0.00036 0.00000 0.04865 0.04885 2.73137 D17 0.97752 0.00000 0.00000 -0.07964 -0.07992 0.89759 D18 3.10355 -0.00005 0.00000 -0.07051 -0.07043 3.03312 D19 -1.16736 -0.00004 0.00000 -0.07190 -0.07211 -1.23947 D20 3.12908 0.00004 0.00000 -0.07686 -0.07703 3.05204 D21 -1.02808 -0.00001 0.00000 -0.06773 -0.06754 -1.09562 D22 0.98420 0.00000 0.00000 -0.06913 -0.06922 0.91498 D23 -1.14288 0.00001 0.00000 -0.07779 -0.07795 -1.22084 D24 0.98315 -0.00003 0.00000 -0.06866 -0.06846 0.91469 D25 2.99542 -0.00003 0.00000 -0.07005 -0.07013 2.92529 D26 1.32470 -0.00028 0.00000 -0.11206 -0.11186 1.21283 D27 -2.94752 -0.00025 0.00000 -0.10988 -0.10983 -3.05736 D28 -0.81495 -0.00023 0.00000 -0.10811 -0.10781 -0.92276 D29 -0.82684 -0.00032 0.00000 -0.11654 -0.11649 -0.94334 D30 1.18412 -0.00028 0.00000 -0.11437 -0.11446 1.06966 D31 -2.96649 -0.00026 0.00000 -0.11259 -0.11244 -3.07893 D32 -2.83484 -0.00027 0.00000 -0.11733 -0.11733 -2.95217 D33 -0.82388 -0.00024 0.00000 -0.11516 -0.11529 -0.93917 D34 1.30869 -0.00022 0.00000 -0.11339 -0.11327 1.19542 D35 -0.09438 0.00017 0.00000 0.10887 0.10889 0.01451 D36 -1.85413 0.00003 0.00000 0.07478 0.07503 -1.77910 D37 1.72513 0.00014 0.00000 0.08015 0.07988 1.80501 D38 -1.88144 0.00022 0.00000 0.10536 0.10567 -1.77577 D39 2.64200 0.00008 0.00000 0.07127 0.07182 2.71381 D40 -0.06193 0.00019 0.00000 0.07664 0.07667 0.01473 D41 1.70868 0.00011 0.00000 0.09124 0.09096 1.79964 D42 -0.05107 -0.00002 0.00000 0.05715 0.05710 0.00604 D43 -2.75500 0.00009 0.00000 0.06252 0.06196 -2.69304 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.222768 0.001800 NO RMS Displacement 0.053326 0.001200 NO Predicted change in Energy=-2.816943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383744 1.169648 1.319878 2 1 0 -3.377430 1.159551 0.843560 3 6 0 -1.770346 2.404935 1.550707 4 1 0 -2.303497 3.320123 1.246945 5 6 0 -1.692612 -0.014399 1.480608 6 1 0 -2.130251 -0.959041 1.129417 7 6 0 -0.446449 2.479061 1.945591 8 1 0 0.074282 3.446110 1.954931 9 6 0 0.449172 1.527744 0.276339 10 1 0 0.195044 2.386774 -0.361207 11 1 0 1.431531 1.580778 0.767718 12 6 0 -0.153880 0.299782 0.059104 13 1 0 0.347342 -0.623844 0.383400 14 1 0 -0.877468 0.176971 -0.759521 15 1 0 -0.003175 1.710335 2.596576 16 1 0 -0.922246 -0.122487 2.259345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101995 0.000000 3 C 1.398382 2.152616 0.000000 4 H 2.153207 2.446247 1.101858 0.000000 5 C 1.380386 2.150023 2.421598 3.398061 0.000000 6 H 2.152173 2.474995 3.409304 4.284282 1.098731 7 C 2.420576 3.397974 1.383521 2.155022 2.826035 8 H 3.409906 4.286935 2.156408 2.484140 3.914335 9 C 3.040168 3.885896 2.705502 3.425185 2.900984 10 H 3.310225 3.964859 2.741989 3.114482 3.566673 11 H 3.876884 4.827969 3.397694 4.147941 3.579535 12 C 2.705275 3.427222 3.044588 3.892850 2.118274 13 H 3.398887 4.155257 3.875656 4.829858 2.395141 14 H 2.752848 3.128120 3.331398 3.992351 2.391497 15 H 2.754888 3.842138 2.167765 3.115189 2.659754 16 H 2.165222 3.110626 2.758497 3.845046 1.100717 6 7 8 9 10 6 H 0.000000 7 C 3.914316 0.000000 8 H 4.994676 1.098377 0.000000 9 C 3.683105 2.119798 2.576498 0.000000 10 H 4.338597 2.396110 2.549759 1.099536 0.000000 11 H 4.389509 2.391883 2.594429 1.099679 1.858225 12 C 2.576091 2.897186 3.680435 1.385191 2.157300 13 H 2.609092 3.563504 4.371361 2.156654 3.105069 14 H 2.535364 3.578131 4.354463 2.158140 2.488406 15 H 3.715182 1.100551 1.852194 2.370962 3.040615 16 H 1.853600 2.663246 3.717610 2.921705 3.796316 11 12 13 14 15 11 H 0.000000 12 C 2.157918 0.000000 13 H 2.486669 1.099761 0.000000 14 H 3.103967 1.099458 1.856806 0.000000 15 H 2.328065 2.907085 3.235646 3.791963 0.000000 16 H 3.265934 2.368493 2.319996 3.034012 2.077897 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 1.250416 0.697809 -0.290179 2 1 0 1.831108 1.221007 -1.067001 3 6 0 1.252402 -0.700571 -0.288287 4 1 0 1.833538 -1.225236 -1.063591 5 6 0 0.385975 1.413925 0.513180 6 1 0 0.274922 2.497986 0.372863 7 6 0 0.382982 -1.412102 0.519156 8 1 0 0.269153 -2.496664 0.388002 9 6 0 -1.452930 -0.692718 -0.258955 10 1 0 -1.277988 -1.235871 -1.198827 11 1 0 -2.003480 -1.251328 0.511853 12 6 0 -1.454522 0.692426 -0.247802 13 1 0 -2.002379 1.235221 0.536227 14 1 0 -1.294799 1.252410 -1.180387 15 1 0 0.088545 -1.034010 1.509896 16 1 0 0.095446 1.043875 1.508285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712915 3.8676246 2.4607227 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 142.2427592523 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000742 -0.000679 -0.004317 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111698911519 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0052 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 -0.001107772 0.001865280 -0.000153254 2 1 -0.000043050 0.000104711 0.000131978 3 6 0.001847631 -0.000535212 0.000368644 4 1 0.000176917 -0.000109504 0.000344143 5 6 0.000702192 -0.000832534 0.000498456 6 1 0.000045373 -0.000113751 0.000021350 7 6 -0.002208647 -0.000140330 -0.000614516 8 1 -0.000159365 0.000251847 -0.000075961 9 6 -0.001801999 -0.002425751 -0.000274493 10 1 0.000310391 -0.000300729 -0.000509054 11 1 0.000120186 -0.000193776 0.000086808 12 6 0.001488404 0.002518217 0.000062240 13 1 0.000224440 -0.000081735 0.000146554 14 1 0.000224989 0.000311244 -0.000351580 15 1 0.000174985 0.000128679 0.000228400 16 1 0.000005324 -0.000446657 0.000090286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518217 RMS 0.000847885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002969530 RMS 0.000476010 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 23 24 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11585 0.00170 0.01013 0.01127 0.01172 Eigenvalues --- 0.01590 0.01732 0.02356 0.02976 0.03130 Eigenvalues --- 0.03331 0.03568 0.04163 0.04696 0.04910 Eigenvalues --- 0.05370 0.05537 0.05908 0.06093 0.06955 Eigenvalues --- 0.07390 0.07534 0.08978 0.09987 0.10135 Eigenvalues --- 0.10437 0.14303 0.16312 0.37471 0.38524 Eigenvalues --- 0.38639 0.38817 0.40075 0.40427 0.40623 Eigenvalues --- 0.41085 0.41740 0.42066 0.47012 0.52570 Eigenvalues --- 0.60692 0.78100 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D7 R14 1 0.59360 0.57185 -0.20803 -0.16582 -0.16336 D10 D39 R5 A20 D13 1 -0.15469 0.14568 -0.12442 -0.12330 0.11491 RFO step: Lambda0=8.078303315D-06 Lambda=-9.95435224D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01007951 RMS(Int)= 0.00005802 Iteration 2 RMS(Cart)= 0.00006501 RMS(Int)= 0.00001415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08247 -0.00002 0.00000 -0.00033 -0.00033 2.08214 R2 2.64256 -0.00072 0.00000 -0.00185 -0.00184 2.64072 R3 2.60855 0.00153 0.00000 0.00325 0.00326 2.61181 R4 2.08221 -0.00027 0.00000 -0.00005 -0.00005 2.08216 R5 2.61448 -0.00210 0.00000 -0.00349 -0.00349 2.61098 R6 2.07630 0.00007 0.00000 0.00029 0.00029 2.07659 R7 4.00296 0.00064 0.00000 0.00135 0.00135 4.00431 R8 2.08005 0.00011 0.00000 0.00016 0.00016 2.08022 R9 2.07563 0.00015 0.00000 0.00098 0.00098 2.07661 R10 4.00584 0.00052 0.00000 0.00015 0.00014 4.00598 R11 2.07974 0.00012 0.00000 0.00046 0.00046 2.08020 R12 2.07782 -0.00001 0.00000 0.00021 0.00021 2.07803 R13 2.07809 0.00014 0.00000 0.00114 0.00114 2.07923 R14 2.61763 -0.00297 0.00000 -0.00453 -0.00453 2.61310 R15 2.07825 0.00021 0.00000 0.00089 0.00089 2.07914 R16 2.07768 0.00008 0.00000 0.00042 0.00042 2.07809 A1 2.06574 0.00016 0.00000 0.00095 0.00096 2.06670 A2 2.08741 0.00042 0.00000 0.00087 0.00088 2.08829 A3 2.11634 -0.00060 0.00000 -0.00163 -0.00165 2.11469 A4 2.06685 -0.00003 0.00000 -0.00050 -0.00049 2.06637 A5 2.11086 0.00036 0.00000 0.00439 0.00436 2.11522 A6 2.09116 -0.00032 0.00000 -0.00316 -0.00315 2.08801 A7 2.09535 0.00005 0.00000 -0.00085 -0.00085 2.09450 A8 1.72980 0.00004 0.00000 0.00455 0.00453 1.73433 A9 2.11417 0.00011 0.00000 0.00164 0.00163 2.11580 A10 1.77456 0.00009 0.00000 -0.00051 -0.00050 1.77407 A11 2.00477 -0.00017 0.00000 -0.00223 -0.00223 2.00253 A12 1.55173 -0.00010 0.00000 -0.00053 -0.00053 1.55120 A13 2.09816 -0.00030 0.00000 -0.00368 -0.00367 2.09449 A14 1.72693 0.00037 0.00000 0.00717 0.00712 1.73405 A15 2.11393 0.00018 0.00000 0.00231 0.00230 2.11623 A16 1.77370 0.00011 0.00000 0.00028 0.00031 1.77400 A17 2.00313 0.00003 0.00000 -0.00069 -0.00070 2.00244 A18 1.55294 -0.00023 0.00000 -0.00220 -0.00219 1.55075 A19 1.57912 0.00019 0.00000 0.00591 0.00593 1.58505 A20 1.57471 -0.00007 0.00000 -0.00007 -0.00004 1.57468 A21 1.91494 0.00030 0.00000 0.00353 0.00347 1.91841 A22 2.01294 0.00012 0.00000 -0.00048 -0.00050 2.01244 A23 2.09559 -0.00020 0.00000 -0.00095 -0.00098 2.09460 A24 2.09641 -0.00009 0.00000 -0.00247 -0.00247 2.09393 A25 1.92036 -0.00003 0.00000 -0.00119 -0.00124 1.91912 A26 1.57941 -0.00018 0.00000 -0.00552 -0.00550 1.57391 A27 1.57581 0.00048 0.00000 0.01059 0.01062 1.58643 A28 2.09423 0.00010 0.00000 0.00015 0.00014 2.09437 A29 2.09707 -0.00038 0.00000 -0.00314 -0.00315 2.09392 A30 2.01052 0.00018 0.00000 0.00157 0.00158 2.01210 D1 -0.00080 0.00001 0.00000 0.00003 0.00003 -0.00077 D2 -2.96104 0.00004 0.00000 -0.00425 -0.00424 -2.96529 D3 2.96294 -0.00008 0.00000 0.00140 0.00140 2.96434 D4 0.00270 -0.00005 0.00000 -0.00287 -0.00287 -0.00018 D5 0.00638 0.00000 0.00000 0.00495 0.00495 0.01133 D6 1.91302 0.00016 0.00000 0.00706 0.00706 1.92008 D7 -2.72500 0.00009 0.00000 0.00958 0.00958 -2.71542 D8 -2.95519 0.00011 0.00000 0.00355 0.00356 -2.95163 D9 -1.04855 0.00027 0.00000 0.00566 0.00567 -1.04288 D10 0.59662 0.00020 0.00000 0.00819 0.00819 0.60481 D11 2.95541 0.00000 0.00000 -0.00394 -0.00396 2.95145 D12 1.05071 -0.00028 0.00000 -0.00773 -0.00774 1.04297 D13 -0.59407 -0.00027 0.00000 -0.01002 -0.01002 -0.60409 D14 -0.00233 0.00000 0.00000 -0.00856 -0.00857 -0.01090 D15 -1.90703 -0.00028 0.00000 -0.01235 -0.01235 -1.91938 D16 2.73137 -0.00027 0.00000 -0.01464 -0.01463 2.71674 D17 0.89759 -0.00017 0.00000 0.00691 0.00690 0.90449 D18 3.03312 -0.00014 0.00000 0.00437 0.00438 3.03750 D19 -1.23947 0.00004 0.00000 0.00601 0.00600 -1.23347 D20 3.05204 -0.00007 0.00000 0.00744 0.00743 3.05947 D21 -1.09562 -0.00004 0.00000 0.00490 0.00491 -1.09071 D22 0.91498 0.00014 0.00000 0.00654 0.00653 0.92151 D23 -1.22084 -0.00026 0.00000 0.00500 0.00499 -1.21584 D24 0.91469 -0.00024 0.00000 0.00246 0.00247 0.91716 D25 2.92529 -0.00005 0.00000 0.00410 0.00409 2.92938 D26 1.21283 -0.00015 0.00000 0.02022 0.02024 1.23307 D27 -3.05736 -0.00002 0.00000 0.01979 0.01980 -3.03756 D28 -0.92276 -0.00008 0.00000 0.01789 0.01790 -0.90487 D29 -0.94334 0.00001 0.00000 0.02156 0.02156 -0.92178 D30 1.06966 0.00013 0.00000 0.02112 0.02112 1.09078 D31 -3.07893 0.00007 0.00000 0.01922 0.01922 -3.05971 D32 -2.95217 0.00002 0.00000 0.02272 0.02273 -2.92944 D33 -0.93917 0.00015 0.00000 0.02229 0.02229 -0.91689 D34 1.19542 0.00008 0.00000 0.02039 0.02039 1.21581 D35 0.01451 -0.00021 0.00000 -0.01430 -0.01430 0.00021 D36 -1.77910 -0.00001 0.00000 -0.00661 -0.00661 -1.78571 D37 1.80501 0.00018 0.00000 -0.00333 -0.00334 1.80167 D38 -1.77577 -0.00055 0.00000 -0.02363 -0.02361 -1.79938 D39 2.71381 -0.00035 0.00000 -0.01594 -0.01593 2.69789 D40 0.01473 -0.00016 0.00000 -0.01266 -0.01266 0.00208 D41 1.79964 -0.00014 0.00000 -0.01323 -0.01324 1.78640 D42 0.00604 0.00006 0.00000 -0.00555 -0.00555 0.00048 D43 -2.69304 0.00025 0.00000 -0.00226 -0.00228 -2.69532 Item Value Threshold Converged? Maximum Force 0.002970 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.042517 0.001800 NO RMS Displacement 0.010075 0.001200 NO Predicted change in Energy=-4.607680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387462 1.168948 1.325228 2 1 0 -3.385424 1.157924 0.858365 3 6 0 -1.773573 2.403439 1.553087 4 1 0 -2.310869 3.318494 1.256397 5 6 0 -1.691398 -0.015153 1.478947 6 1 0 -2.129033 -0.959580 1.126689 7 6 0 -0.449651 2.483671 1.940139 8 1 0 0.064725 3.454747 1.941105 9 6 0 0.453409 1.522846 0.280270 10 1 0 0.217543 2.381411 -0.365062 11 1 0 1.431720 1.566313 0.781907 12 6 0 -0.153985 0.301116 0.055414 13 1 0 0.340808 -0.626949 0.378500 14 1 0 -0.871494 0.187979 -0.770222 15 1 0 0.000414 1.723473 2.596862 16 1 0 -0.919458 -0.126637 2.255766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101821 0.000000 3 C 1.397407 2.152209 0.000000 4 H 2.152011 2.445641 1.101834 0.000000 5 C 1.382111 2.151965 2.421123 3.398010 0.000000 6 H 2.153332 2.476760 3.408528 4.283901 1.098887 7 C 2.421100 3.398029 1.381672 2.151410 2.828207 8 H 3.408430 4.283835 2.152939 2.476052 3.916346 9 C 3.047578 3.899231 2.712003 3.437792 2.898701 10 H 3.333646 3.996881 2.764837 3.146445 3.576024 11 H 3.878047 4.835028 3.401383 4.159598 3.569421 12 C 2.711823 3.438175 3.047270 3.898600 2.118989 13 H 3.400735 4.159428 3.877307 4.834109 2.390636 14 H 2.766111 3.148480 3.334632 3.997387 2.402554 15 H 2.761612 3.847871 2.167683 3.111746 2.671101 16 H 2.167828 3.111883 2.761259 3.847556 1.100804 6 7 8 9 10 6 H 0.000000 7 C 3.916376 0.000000 8 H 4.996211 1.098896 0.000000 9 C 3.680743 2.119875 2.577148 0.000000 10 H 4.346719 2.401990 2.548296 1.099646 0.000000 11 H 4.379266 2.392196 2.603574 1.100282 1.858535 12 C 2.576393 2.898819 3.680904 1.382791 2.154637 13 H 2.602027 3.569243 4.379291 2.154981 3.101340 14 H 2.548837 3.576898 4.347363 2.154244 2.482196 15 H 3.727563 1.100792 1.852421 2.368978 3.041878 16 H 1.852480 2.670963 3.727457 2.916872 3.801555 11 12 13 14 15 11 H 0.000000 12 C 2.154757 0.000000 13 H 2.482584 1.100231 0.000000 14 H 3.100597 1.099678 1.858317 0.000000 15 H 2.316765 2.916487 3.249843 3.802001 0.000000 16 H 3.250597 2.368644 2.315753 3.042678 2.094138 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 1.254802 0.699826 -0.286736 2 1 0 1.842862 1.224452 -1.056778 3 6 0 1.255968 -0.697580 -0.286481 4 1 0 1.844419 -1.221189 -1.056933 5 6 0 0.382197 1.414448 0.512080 6 1 0 0.269739 2.498344 0.370396 7 6 0 0.385251 -1.413758 0.512243 8 1 0 0.274877 -2.497865 0.370466 9 6 0 -1.455814 -0.692688 -0.252221 10 1 0 -1.299070 -1.242355 -1.191646 11 1 0 -2.000780 -1.242974 0.529329 12 6 0 -1.456778 0.690102 -0.251860 13 1 0 -2.001969 1.239609 0.530008 14 1 0 -1.302688 1.239839 -1.191721 15 1 0 0.090266 -1.047052 1.507358 16 1 0 0.088583 1.047086 1.507371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772738 3.8570670 2.4537606 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 142.1966559028 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000074 -0.000541 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655050081 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0052 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 0.000122880 -0.000312450 0.000028866 2 1 0.000019230 0.000003771 -0.000018982 3 6 -0.000130807 0.000068628 -0.000082135 4 1 -0.000029074 0.000013044 -0.000000199 5 6 -0.000139046 0.000186641 0.000016318 6 1 -0.000001809 0.000021664 -0.000019363 7 6 0.000238862 0.000005833 0.000103814 8 1 0.000000475 -0.000004200 -0.000017950 9 6 0.000056194 0.000098844 0.000090372 10 1 0.000045410 -0.000012388 -0.000003007 11 1 -0.000075115 0.000063148 0.000017342 12 6 -0.000067336 -0.000096052 -0.000107612 13 1 -0.000002073 0.000006096 -0.000007466 14 1 -0.000040269 -0.000044602 0.000049508 15 1 0.000001515 0.000002969 -0.000021118 16 1 0.000000966 -0.000000945 -0.000028390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312450 RMS 0.000083340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246086 RMS 0.000045191 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 23 24 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11280 0.00132 0.00943 0.01092 0.01137 Eigenvalues --- 0.01648 0.01671 0.02350 0.02990 0.03180 Eigenvalues --- 0.03336 0.03566 0.04138 0.04702 0.04923 Eigenvalues --- 0.05370 0.05532 0.05931 0.06119 0.06972 Eigenvalues --- 0.07427 0.07555 0.08899 0.09989 0.10124 Eigenvalues --- 0.10430 0.14324 0.16340 0.37479 0.38530 Eigenvalues --- 0.38642 0.38818 0.40087 0.40472 0.40732 Eigenvalues --- 0.41098 0.41747 0.42070 0.47507 0.52931 Eigenvalues --- 0.60980 0.78686 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D10 R14 1 -0.59461 -0.57517 0.20177 0.15804 0.15727 D7 D39 R5 A20 D13 1 0.15377 -0.15287 0.12088 0.11776 -0.11174 RFO step: Lambda0=5.139138871D-09 Lambda=-1.19356297D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107469 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 -0.00001 0.00000 0.00005 0.00005 2.08219 R2 2.64072 0.00011 0.00000 0.00026 0.00026 2.64098 R3 2.61181 -0.00025 0.00000 -0.00066 -0.00066 2.61115 R4 2.08216 0.00003 0.00000 0.00003 0.00003 2.08219 R5 2.61098 0.00019 0.00000 0.00049 0.00049 2.61148 R6 2.07659 -0.00001 0.00000 -0.00002 -0.00002 2.07658 R7 4.00431 -0.00002 0.00000 0.00005 0.00005 4.00436 R8 2.08022 -0.00002 0.00000 -0.00011 -0.00011 2.08011 R9 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R10 4.00598 -0.00006 0.00000 -0.00088 -0.00088 4.00510 R11 2.08020 -0.00001 0.00000 -0.00008 -0.00008 2.08012 R12 2.07803 -0.00002 0.00000 -0.00006 -0.00006 2.07797 R13 2.07923 -0.00006 0.00000 -0.00013 -0.00013 2.07910 R14 2.61310 0.00016 0.00000 0.00041 0.00041 2.61350 R15 2.07914 -0.00001 0.00000 -0.00004 -0.00004 2.07909 R16 2.07809 -0.00001 0.00000 -0.00014 -0.00014 2.07795 A1 2.06670 -0.00003 0.00000 -0.00049 -0.00049 2.06621 A2 2.08829 -0.00003 0.00000 -0.00011 -0.00011 2.08818 A3 2.11469 0.00006 0.00000 0.00050 0.00050 2.11519 A4 2.06637 0.00000 0.00000 -0.00012 -0.00012 2.06624 A5 2.11522 -0.00002 0.00000 0.00001 0.00001 2.11523 A6 2.08801 0.00003 0.00000 0.00021 0.00021 2.08822 A7 2.09450 -0.00001 0.00000 -0.00033 -0.00033 2.09416 A8 1.73433 -0.00001 0.00000 -0.00074 -0.00074 1.73359 A9 2.11580 0.00001 0.00000 0.00046 0.00046 2.11626 A10 1.77407 -0.00001 0.00000 -0.00035 -0.00036 1.77371 A11 2.00253 0.00001 0.00000 0.00029 0.00029 2.00282 A12 1.55120 0.00000 0.00000 0.00014 0.00014 1.55134 A13 2.09449 0.00002 0.00000 -0.00031 -0.00031 2.09418 A14 1.73405 -0.00007 0.00000 -0.00024 -0.00024 1.73381 A15 2.11623 0.00000 0.00000 -0.00014 -0.00014 2.11610 A16 1.77400 0.00001 0.00000 -0.00002 -0.00002 1.77399 A17 2.00244 0.00000 0.00000 0.00050 0.00050 2.00293 A18 1.55075 0.00002 0.00000 0.00017 0.00017 1.55092 A19 1.58505 0.00002 0.00000 0.00059 0.00058 1.58564 A20 1.57468 -0.00006 0.00000 -0.00105 -0.00105 1.57363 A21 1.91841 0.00002 0.00000 0.00079 0.00079 1.91920 A22 2.01244 -0.00003 0.00000 -0.00040 -0.00040 2.01204 A23 2.09460 -0.00002 0.00000 0.00030 0.00030 2.09491 A24 2.09393 0.00005 0.00000 -0.00010 -0.00010 2.09384 A25 1.91912 -0.00001 0.00000 -0.00047 -0.00047 1.91865 A26 1.57391 0.00001 0.00000 -0.00015 -0.00015 1.57376 A27 1.58643 -0.00004 0.00000 -0.00058 -0.00058 1.58585 A28 2.09437 -0.00001 0.00000 -0.00046 -0.00045 2.09392 A29 2.09392 0.00004 0.00000 0.00097 0.00097 2.09489 A30 2.01210 -0.00002 0.00000 -0.00001 -0.00001 2.01209 D1 -0.00077 0.00001 0.00000 0.00158 0.00158 0.00080 D2 -2.96529 0.00000 0.00000 0.00090 0.00090 -2.96438 D3 2.96434 0.00001 0.00000 0.00097 0.00097 2.96531 D4 -0.00018 0.00000 0.00000 0.00030 0.00030 0.00012 D5 0.01133 0.00001 0.00000 -0.00021 -0.00021 0.01112 D6 1.92008 -0.00002 0.00000 -0.00126 -0.00126 1.91882 D7 -2.71542 -0.00002 0.00000 -0.00145 -0.00145 -2.71687 D8 -2.95163 0.00001 0.00000 0.00045 0.00045 -2.95119 D9 -1.04288 -0.00002 0.00000 -0.00061 -0.00061 -1.04349 D10 0.60481 -0.00002 0.00000 -0.00080 -0.00080 0.60400 D11 2.95145 -0.00002 0.00000 -0.00082 -0.00082 2.95064 D12 1.04297 0.00001 0.00000 -0.00052 -0.00052 1.04245 D13 -0.60409 0.00003 0.00000 -0.00055 -0.00055 -0.60464 D14 -0.01090 -0.00002 0.00000 -0.00147 -0.00147 -0.01236 D15 -1.91938 0.00000 0.00000 -0.00117 -0.00117 -1.92055 D16 2.71674 0.00002 0.00000 -0.00119 -0.00119 2.71555 D17 0.90449 0.00001 0.00000 0.00152 0.00152 0.90601 D18 3.03750 0.00001 0.00000 0.00085 0.00085 3.03835 D19 -1.23347 -0.00001 0.00000 0.00083 0.00083 -1.23264 D20 3.05947 0.00000 0.00000 0.00078 0.00078 3.06025 D21 -1.09071 -0.00001 0.00000 0.00011 0.00011 -1.09060 D22 0.92151 -0.00003 0.00000 0.00009 0.00009 0.92160 D23 -1.21584 0.00001 0.00000 0.00108 0.00108 -1.21476 D24 0.91716 0.00000 0.00000 0.00041 0.00041 0.91757 D25 2.92938 -0.00002 0.00000 0.00039 0.00039 2.92977 D26 1.23307 0.00002 0.00000 0.00248 0.00248 1.23555 D27 -3.03756 -0.00001 0.00000 0.00207 0.00207 -3.03549 D28 -0.90487 0.00002 0.00000 0.00170 0.00170 -0.90316 D29 -0.92178 0.00002 0.00000 0.00290 0.00290 -0.91887 D30 1.09078 -0.00001 0.00000 0.00249 0.00249 1.09327 D31 -3.05971 0.00002 0.00000 0.00212 0.00212 -3.05759 D32 -2.92944 0.00001 0.00000 0.00236 0.00236 -2.92708 D33 -0.91689 -0.00001 0.00000 0.00195 0.00195 -0.91494 D34 1.21581 0.00002 0.00000 0.00158 0.00158 1.21739 D35 0.00021 0.00003 0.00000 -0.00176 -0.00176 -0.00155 D36 -1.78571 0.00002 0.00000 -0.00103 -0.00103 -1.78674 D37 1.80167 -0.00001 0.00000 -0.00232 -0.00232 1.79935 D38 -1.79938 0.00000 0.00000 -0.00318 -0.00318 -1.80256 D39 2.69789 0.00000 0.00000 -0.00245 -0.00245 2.69543 D40 0.00208 -0.00003 0.00000 -0.00374 -0.00374 -0.00166 D41 1.78640 -0.00001 0.00000 -0.00260 -0.00260 1.78381 D42 0.00048 -0.00001 0.00000 -0.00187 -0.00187 -0.00138 D43 -2.69532 -0.00004 0.00000 -0.00316 -0.00316 -2.69848 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004188 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-5.942835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386908 1.168387 1.325348 2 1 0 -3.384547 1.157303 0.857737 3 6 0 -1.773512 2.403329 1.552933 4 1 0 -2.311640 3.318042 1.256641 5 6 0 -1.691127 -0.015435 1.479371 6 1 0 -2.128882 -0.959654 1.126731 7 6 0 -0.449348 2.484281 1.939942 8 1 0 0.064504 3.455622 1.939826 9 6 0 0.453296 1.522730 0.280861 10 1 0 0.219759 2.381622 -0.364832 11 1 0 1.430774 1.565240 0.784051 12 6 0 -0.154774 0.301322 0.054763 13 1 0 0.339973 -0.627013 0.377061 14 1 0 -0.873379 0.188655 -0.769880 15 1 0 0.000841 1.724661 2.597179 16 1 0 -0.918757 -0.127052 2.255659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101847 0.000000 3 C 1.397545 2.152048 0.000000 4 H 2.152070 2.445209 1.101849 0.000000 5 C 1.381762 2.151607 2.421284 3.398045 0.000000 6 H 2.152809 2.475997 3.408458 4.283569 1.098879 7 C 2.421455 3.398151 1.381933 2.151788 2.828908 8 H 3.408584 4.283590 2.152977 2.476233 3.916949 9 C 3.046846 3.898123 2.711511 3.438047 2.898435 10 H 3.335170 3.998081 2.766120 3.148657 3.577492 11 H 3.876234 4.833132 3.400150 4.159486 3.567670 12 C 2.710832 3.436409 3.046844 3.898357 2.119014 13 H 3.399793 4.157750 3.877173 4.834064 2.390499 14 H 2.764168 3.145375 3.333239 3.996054 2.401977 15 H 2.761945 3.848169 2.167803 3.111828 2.672113 16 H 2.167743 3.111893 2.761749 3.847965 1.100745 6 7 8 9 10 6 H 0.000000 7 C 3.916993 0.000000 8 H 4.996671 1.098884 0.000000 9 C 3.680403 2.119409 2.576702 0.000000 10 H 4.347988 2.402129 2.547357 1.099616 0.000000 11 H 4.377633 2.390728 2.603085 1.100214 1.858217 12 C 2.576097 2.899307 3.681189 1.383007 2.154990 13 H 2.601519 3.570123 4.380186 2.154877 3.101087 14 H 2.547947 3.576707 4.346861 2.154967 2.483570 15 H 3.728738 1.100751 1.852671 2.368716 3.041879 16 H 1.852595 2.671906 3.728552 2.916185 3.802188 11 12 13 14 15 11 H 0.000000 12 C 2.154834 0.000000 13 H 2.482229 1.100208 0.000000 14 H 3.101421 1.099602 1.858228 0.000000 15 H 2.314639 2.917873 3.251816 3.802718 0.000000 16 H 3.248042 2.368779 2.315921 3.042304 2.095504 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 1.253669 0.701055 -0.286378 2 1 0 1.840583 1.226215 -1.056966 3 6 0 1.256353 -0.696487 -0.286768 4 1 0 1.845889 -1.218988 -1.057165 5 6 0 0.381060 1.414776 0.512636 6 1 0 0.267710 2.498521 0.370574 7 6 0 0.386307 -1.414127 0.511825 8 1 0 0.276764 -2.498142 0.368789 9 6 0 -1.454929 -0.693777 -0.251612 10 1 0 -1.299833 -1.244528 -1.190640 11 1 0 -1.998249 -1.243571 0.531331 12 6 0 -1.456927 0.689228 -0.252614 13 1 0 -2.002887 1.238652 0.528742 14 1 0 -1.301859 1.239041 -1.192179 15 1 0 0.091478 -1.048353 1.507284 16 1 0 0.087202 1.047146 1.507692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758223 3.8587297 2.4540236 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 142.1986265258 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000016 -0.000393 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654855664 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0052 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 -0.000010581 0.000194001 0.000015465 2 1 -0.000007238 0.000001072 0.000009513 3 6 0.000016173 -0.000054906 0.000040105 4 1 0.000020452 -0.000004895 -0.000025477 5 6 0.000045272 -0.000074400 -0.000017005 6 1 0.000004285 -0.000026587 0.000015109 7 6 -0.000123629 -0.000037966 -0.000062360 8 1 0.000010648 -0.000010196 0.000018665 9 6 -0.000023951 -0.000084709 -0.000007127 10 1 -0.000027258 -0.000010316 0.000005502 11 1 0.000027298 0.000011785 -0.000024981 12 6 0.000043397 0.000104396 0.000058859 13 1 -0.000004763 -0.000022089 -0.000002673 14 1 0.000020904 0.000015556 -0.000033804 15 1 0.000005177 0.000000198 -0.000002690 16 1 0.000003813 -0.000000944 0.000012899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194001 RMS 0.000046347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113368 RMS 0.000025270 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 23 24 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11160 0.00007 0.00991 0.01054 0.01230 Eigenvalues --- 0.01642 0.01831 0.02336 0.02995 0.03186 Eigenvalues --- 0.03364 0.03567 0.04137 0.04732 0.04923 Eigenvalues --- 0.05367 0.05468 0.05937 0.06104 0.06986 Eigenvalues --- 0.07469 0.07552 0.08870 0.10011 0.10139 Eigenvalues --- 0.10425 0.14389 0.16349 0.37490 0.38535 Eigenvalues --- 0.38644 0.38819 0.40111 0.40494 0.40786 Eigenvalues --- 0.41127 0.41755 0.42076 0.47742 0.53556 Eigenvalues --- 0.61284 0.79277 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D10 D39 1 0.58578 0.58378 -0.20112 -0.16276 0.15711 D7 R14 R5 A20 D13 1 -0.15501 -0.15284 -0.12115 -0.11620 0.10821 RFO step: Lambda0=4.460176672D-10 Lambda=-8.26251367D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00926419 RMS(Int)= 0.00004650 Iteration 2 RMS(Cart)= 0.00005844 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00003 -0.00003 2.08216 R2 2.64098 -0.00011 0.00000 0.00036 0.00037 2.64135 R3 2.61115 0.00011 0.00000 -0.00031 -0.00030 2.61085 R4 2.08219 -0.00001 0.00000 -0.00004 -0.00004 2.08215 R5 2.61148 -0.00009 0.00000 0.00037 0.00037 2.61185 R6 2.07658 0.00002 0.00000 0.00001 0.00001 2.07659 R7 4.00436 0.00002 0.00000 -0.00331 -0.00331 4.00104 R8 2.08011 0.00001 0.00000 -0.00004 -0.00004 2.08007 R9 2.07659 0.00000 0.00000 -0.00015 -0.00015 2.07644 R10 4.00510 0.00000 0.00000 0.00130 0.00129 4.00640 R11 2.08012 0.00000 0.00000 -0.00004 -0.00004 2.08008 R12 2.07797 -0.00001 0.00000 0.00002 0.00002 2.07799 R13 2.07910 0.00001 0.00000 -0.00023 -0.00023 2.07888 R14 2.61350 -0.00011 0.00000 0.00061 0.00060 2.61411 R15 2.07909 0.00002 0.00000 -0.00007 -0.00007 2.07902 R16 2.07795 0.00001 0.00000 -0.00006 -0.00006 2.07789 A1 2.06621 0.00001 0.00000 -0.00038 -0.00037 2.06584 A2 2.08818 0.00001 0.00000 0.00023 0.00023 2.08841 A3 2.11519 -0.00002 0.00000 0.00006 0.00005 2.11524 A4 2.06624 0.00001 0.00000 0.00008 0.00008 2.06633 A5 2.11523 0.00000 0.00000 -0.00044 -0.00045 2.11477 A6 2.08822 -0.00001 0.00000 0.00034 0.00034 2.08857 A7 2.09416 0.00001 0.00000 -0.00109 -0.00109 2.09308 A8 1.73359 0.00000 0.00000 0.00268 0.00266 1.73625 A9 2.11626 0.00000 0.00000 0.00043 0.00042 2.11669 A10 1.77371 0.00001 0.00000 -0.00022 -0.00020 1.77351 A11 2.00282 -0.00001 0.00000 -0.00044 -0.00044 2.00238 A12 1.55134 0.00000 0.00000 0.00029 0.00029 1.55163 A13 2.09418 -0.00001 0.00000 0.00076 0.00077 2.09495 A14 1.73381 0.00004 0.00000 -0.00396 -0.00399 1.72982 A15 2.11610 0.00001 0.00000 -0.00054 -0.00055 2.11555 A16 1.77399 -0.00002 0.00000 0.00134 0.00136 1.77535 A17 2.00293 -0.00001 0.00000 0.00048 0.00048 2.00341 A18 1.55092 -0.00001 0.00000 0.00103 0.00103 1.55196 A19 1.58564 0.00000 0.00000 0.00273 0.00276 1.58840 A20 1.57363 0.00002 0.00000 -0.00340 -0.00337 1.57026 A21 1.91920 -0.00001 0.00000 -0.00105 -0.00112 1.91808 A22 2.01204 0.00000 0.00000 0.00008 0.00008 2.01213 A23 2.09491 0.00000 0.00000 -0.00040 -0.00039 2.09451 A24 2.09384 0.00000 0.00000 0.00106 0.00106 2.09490 A25 1.91865 0.00000 0.00000 0.00097 0.00090 1.91955 A26 1.57376 -0.00001 0.00000 0.00423 0.00426 1.57802 A27 1.58585 0.00003 0.00000 -0.00295 -0.00292 1.58293 A28 2.09392 0.00001 0.00000 -0.00120 -0.00120 2.09272 A29 2.09489 -0.00002 0.00000 0.00025 0.00026 2.09514 A30 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 D1 0.00080 -0.00001 0.00000 0.00309 0.00308 0.00389 D2 -2.96438 0.00000 0.00000 0.00320 0.00320 -2.96118 D3 2.96531 -0.00001 0.00000 0.00250 0.00249 2.96780 D4 0.00012 0.00000 0.00000 0.00261 0.00261 0.00273 D5 0.01112 -0.00001 0.00000 -0.00149 -0.00148 0.00964 D6 1.91882 0.00001 0.00000 -0.00037 -0.00036 1.91846 D7 -2.71687 0.00000 0.00000 0.00173 0.00172 -2.71515 D8 -2.95119 0.00000 0.00000 -0.00084 -0.00082 -2.95201 D9 -1.04349 0.00001 0.00000 0.00028 0.00030 -1.04319 D10 0.60400 0.00001 0.00000 0.00238 0.00238 0.60639 D11 2.95064 0.00001 0.00000 0.00092 0.00091 2.95155 D12 1.04245 0.00000 0.00000 0.00165 0.00164 1.04409 D13 -0.60464 -0.00001 0.00000 0.00300 0.00299 -0.60164 D14 -0.01236 0.00002 0.00000 0.00106 0.00106 -0.01130 D15 -1.92055 0.00001 0.00000 0.00179 0.00178 -1.91876 D16 2.71555 0.00000 0.00000 0.00314 0.00314 2.71869 D17 0.90601 -0.00001 0.00000 -0.01615 -0.01616 0.88986 D18 3.03835 0.00000 0.00000 -0.01542 -0.01541 3.02293 D19 -1.23264 0.00000 0.00000 -0.01537 -0.01538 -1.24802 D20 3.06025 0.00000 0.00000 -0.01644 -0.01645 3.04381 D21 -1.09060 0.00001 0.00000 -0.01571 -0.01570 -1.10630 D22 0.92160 0.00001 0.00000 -0.01566 -0.01566 0.90594 D23 -1.21476 0.00000 0.00000 -0.01685 -0.01685 -1.23161 D24 0.91757 0.00001 0.00000 -0.01611 -0.01611 0.90146 D25 2.92977 0.00001 0.00000 -0.01607 -0.01607 2.91370 D26 1.23555 -0.00002 0.00000 -0.01691 -0.01691 1.21865 D27 -3.03549 -0.00002 0.00000 -0.01686 -0.01686 -3.05235 D28 -0.90316 -0.00001 0.00000 -0.01742 -0.01741 -0.92058 D29 -0.91887 -0.00002 0.00000 -0.01677 -0.01677 -0.93564 D30 1.09327 -0.00002 0.00000 -0.01672 -0.01672 1.07655 D31 -3.05759 -0.00001 0.00000 -0.01728 -0.01727 -3.07486 D32 -2.92708 -0.00001 0.00000 -0.01759 -0.01758 -2.94467 D33 -0.91494 -0.00001 0.00000 -0.01753 -0.01754 -0.93248 D34 1.21739 0.00000 0.00000 -0.01809 -0.01809 1.19930 D35 -0.00155 -0.00002 0.00000 0.01998 0.01998 0.01843 D36 -1.78674 -0.00001 0.00000 0.01461 0.01462 -1.77211 D37 1.79935 0.00000 0.00000 0.01704 0.01703 1.81638 D38 -1.80256 0.00000 0.00000 0.01745 0.01746 -1.78511 D39 2.69543 0.00000 0.00000 0.01208 0.01210 2.70754 D40 -0.00166 0.00002 0.00000 0.01451 0.01451 0.01284 D41 1.78381 0.00000 0.00000 0.01553 0.01552 1.79933 D42 -0.00138 0.00001 0.00000 0.01016 0.01016 0.00878 D43 -2.69848 0.00002 0.00000 0.01259 0.01257 -2.68591 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.036320 0.001800 NO RMS Displacement 0.009266 0.001200 NO Predicted change in Energy=-4.082342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386327 1.171401 1.322889 2 1 0 -3.382319 1.163911 0.851741 3 6 0 -1.770954 2.404681 1.555297 4 1 0 -2.307229 3.321359 1.261808 5 6 0 -1.693615 -0.014137 1.476122 6 1 0 -2.133629 -0.956089 1.120224 7 6 0 -0.446695 2.481452 1.943535 8 1 0 0.069604 3.451389 1.948413 9 6 0 0.448006 1.525715 0.275940 10 1 0 0.200539 2.379813 -0.370939 11 1 0 1.428615 1.580233 0.771560 12 6 0 -0.151072 0.297725 0.059755 13 1 0 0.350750 -0.623375 0.391598 14 1 0 -0.865772 0.171687 -0.766303 15 1 0 0.001680 1.716712 2.596024 16 1 0 -0.925311 -0.130435 2.255725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.397740 2.151976 0.000000 4 H 2.152279 2.445109 1.101829 0.000000 5 C 1.381605 2.151597 2.421349 3.398233 0.000000 6 H 2.152009 2.475016 3.408166 4.283310 1.098885 7 C 2.421488 3.397914 1.382130 2.152158 2.828648 8 H 3.408991 4.283809 2.153553 2.477433 3.916871 9 C 3.042216 3.890223 2.707973 3.433307 2.897951 10 H 3.319817 3.976209 2.756408 3.137081 3.567976 11 H 3.876195 4.829580 3.395762 4.150711 3.575856 12 C 2.712044 3.437801 3.049578 3.903372 2.117261 13 H 3.402957 4.164364 3.876203 4.835602 2.393072 14 H 2.770603 3.152076 3.345959 4.013910 2.397566 15 H 2.760582 3.847020 2.167636 3.112248 2.669091 16 H 2.167839 3.111814 2.762703 3.848695 1.100726 6 7 8 9 10 6 H 0.000000 7 C 3.916666 0.000000 8 H 4.996599 1.098803 0.000000 9 C 3.679267 2.120093 2.578483 0.000000 10 H 4.335914 2.405417 2.558283 1.099625 0.000000 11 H 4.386807 2.387993 2.594825 1.100093 1.858172 12 C 2.574330 2.899084 3.682571 1.383326 2.155045 13 H 2.610314 3.561514 4.371089 2.154396 3.102122 14 H 2.537386 3.585229 4.359021 2.155383 2.483778 15 H 3.725774 1.100731 1.852868 2.370332 3.046657 16 H 1.852322 2.673666 3.730116 2.923761 3.803715 11 12 13 14 15 11 H 0.000000 12 C 2.155668 0.000000 13 H 2.482348 1.100168 0.000000 14 H 3.100522 1.099570 1.858167 0.000000 15 H 2.320224 2.910244 3.233783 3.800634 0.000000 16 H 3.266512 2.367499 2.312205 3.037676 2.094533 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 1.242817 0.717053 -0.288834 2 1 0 1.820215 1.247871 -1.062709 3 6 0 1.265819 -0.680492 -0.284851 4 1 0 1.863293 -1.196840 -1.053249 5 6 0 0.361584 1.420517 0.509538 6 1 0 0.233630 2.502166 0.363895 7 6 0 0.405375 -1.407785 0.515751 8 1 0 0.311422 -2.493808 0.377570 9 6 0 -1.441830 -0.713639 -0.259354 10 1 0 -1.269731 -1.250666 -1.203367 11 1 0 -1.979333 -1.282598 0.513679 12 6 0 -1.468455 0.669358 -0.245120 13 1 0 -2.020967 1.199202 0.545047 14 1 0 -1.329661 1.232274 -1.179420 15 1 0 0.102829 -1.041019 1.508504 16 1 0 0.076445 1.053348 1.507275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751113 3.8607815 2.4552066 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 142.2064332411 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000093 -0.000004 -0.007053 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111661346708 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0052 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 0.000000416 0.000821840 0.000018876 2 1 -0.000035880 -0.000019234 0.000052255 3 6 0.000014289 -0.000262840 0.000070412 4 1 0.000042340 -0.000006805 -0.000012121 5 6 0.000168195 -0.000428961 0.000027767 6 1 0.000037852 -0.000112431 -0.000007062 7 6 -0.000331803 -0.000211819 -0.000332954 8 1 -0.000013615 -0.000001498 -0.000012805 9 6 -0.000190095 -0.000117129 0.000163312 10 1 0.000069976 -0.000052561 -0.000047428 11 1 0.000059539 -0.000052144 0.000024129 12 6 0.000120459 0.000367525 0.000078078 13 1 0.000005620 -0.000086347 -0.000049721 14 1 -0.000026155 0.000065122 -0.000051682 15 1 0.000060934 0.000053169 0.000024347 16 1 0.000017927 0.000044112 0.000054597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821840 RMS 0.000178457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479140 RMS 0.000091112 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 22 23 24 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11273 0.00169 0.00971 0.01144 0.01202 Eigenvalues --- 0.01650 0.01800 0.02341 0.03011 0.03177 Eigenvalues --- 0.03370 0.03567 0.04143 0.04754 0.04922 Eigenvalues --- 0.05384 0.05415 0.05913 0.06148 0.06961 Eigenvalues --- 0.07469 0.07594 0.08886 0.10046 0.10144 Eigenvalues --- 0.10429 0.14440 0.16345 0.37494 0.38537 Eigenvalues --- 0.38646 0.38819 0.40127 0.40488 0.40793 Eigenvalues --- 0.41154 0.41756 0.42079 0.47901 0.53628 Eigenvalues --- 0.61517 0.79329 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D10 D39 1 -0.59303 -0.57609 0.20097 0.16240 -0.15918 D7 R14 R5 A20 D13 1 0.15481 0.15345 0.12339 0.11326 -0.10794 RFO step: Lambda0=8.820814630D-08 Lambda=-1.34617598D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00844659 RMS(Int)= 0.00003825 Iteration 2 RMS(Cart)= 0.00004836 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00001 0.00000 0.00001 0.00001 2.08217 R2 2.64135 -0.00042 0.00000 -0.00052 -0.00051 2.64084 R3 2.61085 0.00048 0.00000 0.00055 0.00055 2.61141 R4 2.08215 -0.00002 0.00000 0.00002 0.00002 2.08218 R5 2.61185 -0.00027 0.00000 -0.00053 -0.00052 2.61132 R6 2.07659 0.00008 0.00000 0.00000 0.00000 2.07660 R7 4.00104 0.00003 0.00000 0.00377 0.00376 4.00481 R8 2.08007 0.00005 0.00000 0.00008 0.00008 2.08015 R9 2.07644 -0.00001 0.00000 0.00016 0.00016 2.07659 R10 4.00640 -0.00014 0.00000 -0.00159 -0.00159 4.00481 R11 2.08008 0.00000 0.00000 0.00007 0.00007 2.08015 R12 2.07799 -0.00003 0.00000 0.00001 0.00001 2.07800 R13 2.07888 0.00006 0.00000 0.00025 0.00025 2.07913 R14 2.61411 -0.00030 0.00000 -0.00080 -0.00081 2.61330 R15 2.07902 0.00006 0.00000 0.00010 0.00010 2.07912 R16 2.07789 0.00005 0.00000 0.00014 0.00014 2.07802 A1 2.06584 0.00003 0.00000 0.00055 0.00055 2.06639 A2 2.08841 0.00000 0.00000 -0.00021 -0.00021 2.08821 A3 2.11524 -0.00003 0.00000 -0.00021 -0.00022 2.11503 A4 2.06633 0.00003 0.00000 0.00003 0.00004 2.06636 A5 2.11477 -0.00002 0.00000 0.00028 0.00027 2.11504 A6 2.08857 -0.00002 0.00000 -0.00037 -0.00037 2.08820 A7 2.09308 0.00005 0.00000 0.00133 0.00133 2.09441 A8 1.73625 -0.00003 0.00000 -0.00237 -0.00240 1.73385 A9 2.11669 -0.00004 0.00000 -0.00060 -0.00060 2.11608 A10 1.77351 0.00002 0.00000 0.00040 0.00042 1.77393 A11 2.00238 -0.00001 0.00000 0.00028 0.00028 2.00266 A12 1.55163 -0.00001 0.00000 -0.00057 -0.00057 1.55105 A13 2.09495 -0.00005 0.00000 -0.00057 -0.00056 2.09439 A14 1.72982 0.00017 0.00000 0.00404 0.00402 1.73384 A15 2.11555 0.00004 0.00000 0.00063 0.00063 2.11618 A16 1.77535 -0.00007 0.00000 -0.00147 -0.00146 1.77389 A17 2.00341 -0.00001 0.00000 -0.00081 -0.00081 2.00260 A18 1.55196 -0.00005 0.00000 -0.00088 -0.00088 1.55107 A19 1.58840 0.00001 0.00000 -0.00273 -0.00270 1.58569 A20 1.57026 0.00007 0.00000 0.00371 0.00374 1.57400 A21 1.91808 -0.00003 0.00000 0.00076 0.00070 1.91877 A22 2.01213 0.00001 0.00000 -0.00004 -0.00004 2.01209 A23 2.09451 -0.00001 0.00000 0.00006 0.00006 2.09457 A24 2.09490 -0.00003 0.00000 -0.00075 -0.00075 2.09415 A25 1.91955 0.00001 0.00000 -0.00060 -0.00066 1.91889 A26 1.57802 -0.00005 0.00000 -0.00408 -0.00406 1.57396 A27 1.58293 0.00007 0.00000 0.00281 0.00283 1.58576 A28 2.09272 0.00004 0.00000 0.00146 0.00146 2.09418 A29 2.09514 -0.00005 0.00000 -0.00062 -0.00062 2.09453 A30 2.01209 0.00000 0.00000 -0.00005 -0.00005 2.01204 D1 0.00389 -0.00002 0.00000 -0.00393 -0.00393 -0.00005 D2 -2.96118 0.00001 0.00000 -0.00350 -0.00349 -2.96467 D3 2.96780 -0.00002 0.00000 -0.00311 -0.00311 2.96469 D4 0.00273 0.00000 0.00000 -0.00267 -0.00267 0.00006 D5 0.00964 0.00003 0.00000 0.00163 0.00163 0.01127 D6 1.91846 0.00006 0.00000 0.00103 0.00104 1.91950 D7 -2.71515 0.00002 0.00000 -0.00126 -0.00126 -2.71641 D8 -2.95201 0.00004 0.00000 0.00071 0.00072 -2.95129 D9 -1.04319 0.00006 0.00000 0.00012 0.00013 -1.04305 D10 0.60639 0.00002 0.00000 -0.00217 -0.00217 0.60422 D11 2.95155 0.00001 0.00000 -0.00028 -0.00029 2.95126 D12 1.04409 0.00000 0.00000 -0.00098 -0.00100 1.04309 D13 -0.60164 -0.00005 0.00000 -0.00257 -0.00257 -0.60422 D14 -0.01130 0.00003 0.00000 0.00012 0.00012 -0.01118 D15 -1.91876 0.00002 0.00000 -0.00058 -0.00059 -1.91935 D16 2.71869 -0.00003 0.00000 -0.00217 -0.00216 2.71652 D17 0.88986 -0.00002 0.00000 0.01471 0.01470 0.90456 D18 3.02293 -0.00001 0.00000 0.01438 0.01439 3.03732 D19 -1.24802 -0.00001 0.00000 0.01430 0.01430 -1.23372 D20 3.04381 0.00003 0.00000 0.01542 0.01542 3.05923 D21 -1.10630 0.00005 0.00000 0.01510 0.01510 -1.09120 D22 0.90594 0.00005 0.00000 0.01501 0.01501 0.92095 D23 -1.23161 0.00002 0.00000 0.01561 0.01561 -1.21600 D24 0.90146 0.00004 0.00000 0.01529 0.01529 0.91676 D25 2.91370 0.00004 0.00000 0.01521 0.01520 2.92890 D26 1.21865 -0.00002 0.00000 0.01467 0.01468 1.23332 D27 -3.05235 0.00000 0.00000 0.01468 0.01468 -3.03767 D28 -0.92058 -0.00001 0.00000 0.01562 0.01563 -0.90495 D29 -0.93564 0.00000 0.00000 0.01433 0.01434 -0.92130 D30 1.07655 0.00001 0.00000 0.01434 0.01434 1.09089 D31 -3.07486 0.00001 0.00000 0.01528 0.01529 -3.05958 D32 -2.94467 0.00003 0.00000 0.01547 0.01547 -2.92920 D33 -0.93248 0.00004 0.00000 0.01548 0.01547 -0.91700 D34 1.19930 0.00004 0.00000 0.01642 0.01642 1.21571 D35 0.01843 -0.00010 0.00000 -0.01821 -0.01821 0.00022 D36 -1.77211 -0.00006 0.00000 -0.01340 -0.01339 -1.78551 D37 1.81638 -0.00004 0.00000 -0.01538 -0.01539 1.80099 D38 -1.78511 -0.00009 0.00000 -0.01531 -0.01530 -1.80040 D39 2.70754 -0.00005 0.00000 -0.01050 -0.01048 2.69705 D40 0.01284 -0.00002 0.00000 -0.01248 -0.01248 0.00036 D41 1.79933 -0.00004 0.00000 -0.01341 -0.01342 1.78591 D42 0.00878 0.00000 0.00000 -0.00860 -0.00860 0.00018 D43 -2.68591 0.00002 0.00000 -0.01059 -0.01060 -2.69651 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.032510 0.001800 NO RMS Displacement 0.008446 0.001200 NO Predicted change in Energy=-6.727185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387178 1.168764 1.325225 2 1 0 -3.384887 1.157887 0.857778 3 6 0 -1.773412 2.403405 1.552989 4 1 0 -2.310860 3.318377 1.256293 5 6 0 -1.691543 -0.015307 1.479200 6 1 0 -2.129265 -0.959574 1.126623 7 6 0 -0.449318 2.483605 1.940107 8 1 0 0.065055 3.454670 1.940823 9 6 0 0.453080 1.523101 0.280488 10 1 0 0.217742 2.381523 -0.365203 11 1 0 1.431139 1.566862 0.782471 12 6 0 -0.154157 0.301233 0.055304 13 1 0 0.340889 -0.626700 0.378345 14 1 0 -0.872238 0.187727 -0.769734 15 1 0 0.000612 1.723472 2.596956 16 1 0 -0.919388 -0.127005 2.255726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397470 2.152088 0.000000 4 H 2.152071 2.445417 1.101840 0.000000 5 C 1.381897 2.151734 2.421221 3.398041 0.000000 6 H 2.153087 2.476389 3.408526 4.283766 1.098887 7 C 2.421195 3.398018 1.381853 2.151693 2.828448 8 H 3.408486 4.283725 2.153030 2.476314 3.916564 9 C 3.046981 3.898285 2.711358 3.437233 2.898795 10 H 3.333758 3.996486 2.764893 3.146549 3.576588 11 H 3.877191 4.833946 3.400390 4.158710 3.569290 12 C 2.711400 3.437359 3.046995 3.898320 2.119252 13 H 3.400385 4.158847 3.877060 4.833859 2.390912 14 H 2.765200 3.146968 3.334125 3.996922 2.402121 15 H 2.761619 3.847885 2.167795 3.111912 2.671351 16 H 2.167776 3.111894 2.761552 3.847819 1.100769 6 7 8 9 10 6 H 0.000000 7 C 3.916563 0.000000 8 H 4.996350 1.098885 0.000000 9 C 3.680777 2.119252 2.576477 0.000000 10 H 4.347059 2.402050 2.548080 1.099632 0.000000 11 H 4.379246 2.390954 2.602265 1.100228 1.858268 12 C 2.576511 2.898682 3.680680 1.382898 2.154703 13 H 2.602381 3.568967 4.378927 2.154949 3.101199 14 H 2.548056 3.576753 4.347247 2.154682 2.482830 15 H 3.727866 1.100768 1.852488 2.368733 3.042131 16 H 1.852525 2.671304 3.727826 2.916861 3.801979 11 12 13 14 15 11 H 0.000000 12 C 2.154937 0.000000 13 H 2.482675 1.100220 0.000000 14 H 3.101113 1.099641 1.858240 0.000000 15 H 2.315878 2.916626 3.249819 3.801970 0.000000 16 H 3.250330 2.368717 2.315718 3.042152 2.094540 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 1.255205 0.698591 -0.286680 2 1 0 1.843311 1.222465 -1.057223 3 6 0 1.255055 -0.698879 -0.286589 4 1 0 1.843023 -1.222952 -1.057104 5 6 0 0.383856 1.414227 0.512230 6 1 0 0.272459 2.498184 0.370177 7 6 0 0.383541 -1.414221 0.512326 8 1 0 0.271934 -2.498166 0.370355 9 6 0 -1.456074 -0.691325 -0.252179 10 1 0 -1.300594 -1.241208 -1.191670 11 1 0 -2.001087 -1.241254 0.529512 12 6 0 -1.455965 0.691573 -0.252010 13 1 0 -2.000737 1.241421 0.529895 14 1 0 -1.300735 1.241622 -1.191457 15 1 0 0.089177 -1.047223 1.507490 16 1 0 0.089544 1.047317 1.507443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765615 3.8582090 2.4541171 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 142.1995224842 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000156 0.000013 0.007957 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654653136 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0052 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 0.000014748 -0.000033873 0.000005410 2 1 0.000001207 0.000000838 -0.000001577 3 6 -0.000011396 -0.000004327 -0.000009680 4 1 -0.000001955 0.000000835 0.000000955 5 6 -0.000008181 0.000028188 -0.000005075 6 1 -0.000000291 0.000004460 -0.000000519 7 6 0.000026519 0.000002799 0.000006369 8 1 -0.000000465 0.000003155 -0.000000519 9 6 0.000005925 0.000020231 0.000020028 10 1 0.000009024 -0.000000047 -0.000006328 11 1 -0.000007941 0.000011631 0.000000126 12 6 -0.000017116 -0.000023093 -0.000010128 13 1 -0.000004774 -0.000002983 -0.000003224 14 1 -0.000001318 -0.000003920 0.000005229 15 1 -0.000002739 -0.000000398 0.000000105 16 1 -0.000001246 -0.000003496 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033873 RMS 0.000010723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033368 RMS 0.000006209 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 20 23 24 26 27 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11125 0.00160 0.00994 0.01040 0.01220 Eigenvalues --- 0.01632 0.01772 0.02334 0.03011 0.03212 Eigenvalues --- 0.03371 0.03543 0.04122 0.04762 0.04910 Eigenvalues --- 0.05363 0.05398 0.05918 0.06179 0.06969 Eigenvalues --- 0.07485 0.07559 0.08809 0.09980 0.10143 Eigenvalues --- 0.10423 0.14430 0.16328 0.37498 0.38539 Eigenvalues --- 0.38647 0.38819 0.40135 0.40501 0.40812 Eigenvalues --- 0.41172 0.41763 0.42075 0.48079 0.53992 Eigenvalues --- 0.61615 0.79616 Eigenvectors required to have negative eigenvalues: R10 R7 D43 D39 D10 1 0.58975 0.58150 -0.19616 0.16359 -0.16272 R14 D7 R5 A20 D13 1 -0.15246 -0.14873 -0.12347 -0.11020 0.10934 RFO step: Lambda0=7.988982739D-10 Lambda=-1.69072133D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012244 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64084 0.00001 0.00000 0.00002 0.00002 2.64085 R3 2.61141 -0.00003 0.00000 -0.00006 -0.00006 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61132 0.00002 0.00000 0.00002 0.00002 2.61134 R6 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00481 -0.00001 0.00000 0.00001 0.00001 4.00482 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00481 -0.00001 0.00000 0.00002 0.00002 4.00483 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R13 2.07913 -0.00001 0.00000 -0.00001 -0.00001 2.07912 R14 2.61330 0.00003 0.00000 0.00003 0.00003 2.61333 R15 2.07912 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.06639 0.00000 0.00000 -0.00005 -0.00005 2.06635 A2 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A3 2.11503 0.00001 0.00000 0.00003 0.00003 2.11506 A4 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06634 A5 2.11504 0.00000 0.00000 0.00003 0.00003 2.11508 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A8 1.73385 0.00000 0.00000 -0.00007 -0.00007 1.73378 A9 2.11608 0.00000 0.00000 0.00006 0.00006 2.11614 A10 1.77393 0.00000 0.00000 -0.00002 -0.00002 1.77391 A11 2.00266 0.00000 0.00000 0.00000 0.00000 2.00265 A12 1.55105 0.00000 0.00000 0.00004 0.00004 1.55109 A13 2.09439 0.00000 0.00000 0.00000 0.00000 2.09438 A14 1.73384 -0.00001 0.00000 -0.00006 -0.00006 1.73378 A15 2.11618 0.00000 0.00000 -0.00005 -0.00005 2.11613 A16 1.77389 0.00000 0.00000 0.00003 0.00003 1.77392 A17 2.00260 0.00000 0.00000 0.00006 0.00006 2.00266 A18 1.55107 0.00000 0.00000 0.00001 0.00001 1.55108 A19 1.58569 0.00001 0.00000 0.00009 0.00009 1.58578 A20 1.57400 -0.00001 0.00000 -0.00011 -0.00011 1.57388 A21 1.91877 0.00000 0.00000 0.00007 0.00007 1.91884 A22 2.01209 -0.00001 0.00000 -0.00007 -0.00007 2.01202 A23 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09456 A24 2.09415 0.00001 0.00000 0.00006 0.00006 2.09421 A25 1.91889 0.00000 0.00000 -0.00004 -0.00004 1.91885 A26 1.57396 0.00000 0.00000 -0.00008 -0.00008 1.57388 A27 1.58576 0.00000 0.00000 0.00000 0.00000 1.58576 A28 2.09418 0.00000 0.00000 0.00004 0.00004 2.09422 A29 2.09453 0.00000 0.00000 0.00003 0.00003 2.09456 A30 2.01204 0.00000 0.00000 -0.00002 -0.00002 2.01201 D1 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D2 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D3 2.96469 0.00000 0.00000 0.00001 0.00001 2.96469 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 0.01127 0.00000 0.00000 -0.00001 -0.00001 0.01125 D6 1.91950 0.00000 0.00000 -0.00010 -0.00010 1.91940 D7 -2.71641 0.00000 0.00000 -0.00008 -0.00008 -2.71650 D8 -2.95129 0.00000 0.00000 0.00006 0.00006 -2.95123 D9 -1.04305 0.00000 0.00000 -0.00003 -0.00003 -1.04309 D10 0.60422 0.00000 0.00000 -0.00002 -0.00002 0.60420 D11 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D12 1.04309 0.00000 0.00000 0.00000 0.00000 1.04309 D13 -0.60422 0.00000 0.00000 0.00004 0.00004 -0.60418 D14 -0.01118 0.00000 0.00000 -0.00007 -0.00007 -0.01126 D15 -1.91935 0.00000 0.00000 -0.00007 -0.00007 -1.91942 D16 2.71652 0.00000 0.00000 -0.00003 -0.00003 2.71650 D17 0.90456 0.00000 0.00000 0.00019 0.00019 0.90475 D18 3.03732 0.00000 0.00000 0.00019 0.00019 3.03751 D19 -1.23372 0.00000 0.00000 0.00017 0.00017 -1.23355 D20 3.05923 0.00000 0.00000 0.00013 0.00013 3.05936 D21 -1.09120 0.00000 0.00000 0.00013 0.00013 -1.09107 D22 0.92095 0.00000 0.00000 0.00010 0.00010 0.92105 D23 -1.21600 0.00000 0.00000 0.00013 0.00013 -1.21587 D24 0.91676 0.00000 0.00000 0.00013 0.00013 0.91689 D25 2.92890 0.00000 0.00000 0.00011 0.00011 2.92901 D26 1.23332 0.00000 0.00000 0.00025 0.00025 1.23357 D27 -3.03767 0.00000 0.00000 0.00018 0.00018 -3.03749 D28 -0.90495 0.00001 0.00000 0.00021 0.00021 -0.90474 D29 -0.92130 0.00000 0.00000 0.00026 0.00026 -0.92104 D30 1.09089 0.00000 0.00000 0.00019 0.00019 1.09108 D31 -3.05958 0.00000 0.00000 0.00022 0.00022 -3.05935 D32 -2.92920 0.00000 0.00000 0.00020 0.00020 -2.92900 D33 -0.91700 0.00000 0.00000 0.00013 0.00013 -0.91688 D34 1.21571 0.00000 0.00000 0.00016 0.00016 1.21587 D35 0.00022 0.00000 0.00000 -0.00023 -0.00023 0.00000 D36 -1.78551 0.00000 0.00000 -0.00012 -0.00012 -1.78563 D37 1.80099 0.00000 0.00000 -0.00023 -0.00023 1.80076 D38 -1.80040 0.00000 0.00000 -0.00038 -0.00038 -1.80078 D39 2.69705 0.00000 0.00000 -0.00027 -0.00027 2.69678 D40 0.00036 -0.00001 0.00000 -0.00039 -0.00039 -0.00002 D41 1.78591 0.00000 0.00000 -0.00030 -0.00030 1.78561 D42 0.00018 0.00000 0.00000 -0.00019 -0.00019 -0.00001 D43 -2.69651 0.00000 0.00000 -0.00030 -0.00030 -2.69681 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-8.054213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1193 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3956 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6453 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.182 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3939 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1831 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.645 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.001 -DE/DX = 0.0 ! ! A8 A(1,5,12) 99.3424 -DE/DX = 0.0 ! ! A9 A(1,5,16) 121.2425 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.6387 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.7439 -DE/DX = 0.0 ! ! A12 A(12,5,16) 88.8689 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9994 -DE/DX = 0.0 ! ! A14 A(3,7,9) 99.3417 -DE/DX = 0.0 ! ! A15 A(3,7,15) 121.2482 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6366 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.7406 -DE/DX = 0.0 ! ! A18 A(9,7,15) 88.8699 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.8535 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.1835 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9376 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2841 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0102 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9857 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9444 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1812 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8574 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9874 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0076 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2812 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0026 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -169.863 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8639 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6456 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 109.9792 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) -155.6389 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.0963 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) -59.7626 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) 34.6192 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.0947 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) 59.7646 -DE/DX = 0.0 ! ! D13 D(1,3,7,15) -34.6191 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -0.6408 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -109.9709 -DE/DX = 0.0 ! ! D16 D(4,3,7,15) 155.6454 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) 51.8275 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) 174.0256 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) -70.687 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 175.2809 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -62.5209 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 52.7665 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -69.6718 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 52.5263 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 167.8137 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 70.6642 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -174.0456 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) -51.8499 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -52.7867 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 62.5035 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -175.3007 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) -167.8307 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) -52.5404 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) 69.6553 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) 0.0128 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) -102.3019 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 103.1892 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -103.1555 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 154.5298 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0209 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 102.325 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) 0.0103 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -154.4986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387178 1.168764 1.325225 2 1 0 -3.384887 1.157887 0.857778 3 6 0 -1.773412 2.403405 1.552989 4 1 0 -2.310860 3.318377 1.256293 5 6 0 -1.691543 -0.015307 1.479200 6 1 0 -2.129265 -0.959574 1.126623 7 6 0 -0.449318 2.483605 1.940107 8 1 0 0.065055 3.454670 1.940823 9 6 0 0.453080 1.523101 0.280488 10 1 0 0.217742 2.381523 -0.365203 11 1 0 1.431139 1.566862 0.782471 12 6 0 -0.154157 0.301233 0.055304 13 1 0 0.340889 -0.626700 0.378345 14 1 0 -0.872238 0.187727 -0.769734 15 1 0 0.000612 1.723472 2.596956 16 1 0 -0.919388 -0.127005 2.255726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397470 2.152088 0.000000 4 H 2.152071 2.445417 1.101840 0.000000 5 C 1.381897 2.151734 2.421221 3.398041 0.000000 6 H 2.153087 2.476389 3.408526 4.283766 1.098887 7 C 2.421195 3.398018 1.381853 2.151693 2.828448 8 H 3.408486 4.283725 2.153030 2.476314 3.916564 9 C 3.046981 3.898285 2.711358 3.437233 2.898795 10 H 3.333758 3.996486 2.764893 3.146549 3.576588 11 H 3.877191 4.833946 3.400390 4.158710 3.569290 12 C 2.711400 3.437359 3.046995 3.898320 2.119252 13 H 3.400385 4.158847 3.877060 4.833859 2.390912 14 H 2.765200 3.146968 3.334125 3.996922 2.402121 15 H 2.761619 3.847885 2.167795 3.111912 2.671351 16 H 2.167776 3.111894 2.761552 3.847819 1.100769 6 7 8 9 10 6 H 0.000000 7 C 3.916563 0.000000 8 H 4.996350 1.098885 0.000000 9 C 3.680777 2.119252 2.576477 0.000000 10 H 4.347059 2.402050 2.548080 1.099632 0.000000 11 H 4.379246 2.390954 2.602265 1.100228 1.858268 12 C 2.576511 2.898682 3.680680 1.382898 2.154703 13 H 2.602381 3.568967 4.378927 2.154949 3.101199 14 H 2.548056 3.576753 4.347247 2.154682 2.482830 15 H 3.727866 1.100768 1.852488 2.368733 3.042131 16 H 1.852525 2.671304 3.727826 2.916861 3.801979 11 12 13 14 15 11 H 0.000000 12 C 2.154937 0.000000 13 H 2.482675 1.100220 0.000000 14 H 3.101113 1.099641 1.858240 0.000000 15 H 2.315878 2.916626 3.249819 3.801970 0.000000 16 H 3.250330 2.368717 2.315718 3.042152 2.094540 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 1.255205 0.698591 -0.286680 2 1 0 1.843311 1.222465 -1.057223 3 6 0 1.255055 -0.698879 -0.286589 4 1 0 1.843023 -1.222952 -1.057104 5 6 0 0.383856 1.414227 0.512230 6 1 0 0.272459 2.498184 0.370177 7 6 0 0.383541 -1.414221 0.512326 8 1 0 0.271934 -2.498166 0.370355 9 6 0 -1.456074 -0.691325 -0.252179 10 1 0 -1.300594 -1.241208 -1.191670 11 1 0 -2.001087 -1.241254 0.529512 12 6 0 -1.455965 0.691573 -0.252010 13 1 0 -2.000737 1.241421 0.529895 14 1 0 -1.300735 1.241622 -1.191457 15 1 0 0.089177 -1.047223 1.507490 16 1 0 0.089544 1.047317 1.507443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765615 3.8582090 2.4541171 ********************************************************************** 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 -- -1.36476 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165117 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897612 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897621 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891988 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895376 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212138 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895385 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken charges: 1 1 C -0.165124 2 H 0.121464 3 C -0.165117 4 H 0.121461 5 C -0.169143 6 H 0.102388 7 C -0.169147 8 H 0.102379 9 C -0.212135 10 H 0.108012 11 H 0.104624 12 C -0.212138 13 H 0.104615 14 H 0.108006 15 H 0.109928 16 H 0.109926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 3 C -0.043656 5 C 0.043171 7 C 0.043160 9 C 0.000501 12 C 0.000483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0001 Z= 0.1265 Tot= 0.5605 N-N= 1.421995224842D+02 E-N=-2.403667359702D+02 KE=-2.140086859675D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RAM1|ZDO|C6H10|RW1813|14-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-2.3871777936,1.1687639386,1.3252 250185|H,-3.3848865643,1.1578866478,0.8577779343|C,-1.7734120459,2.403 4049803,1.5529890762|H,-2.3108600535,3.3183765525,1.25629308|C,-1.6915 425956,-0.0153065634,1.4791995275|H,-2.1292648593,-0.9595740752,1.1266 228599|C,-0.4493184505,2.483605449,1.9401074641|H,0.0650554137,3.45467 03645,1.9408226303|C,0.4530796661,1.5231006729,0.2804881423|H,0.217742 4109,2.3815233734,-0.3652028167|H,1.43113921,1.5668623577,0.7824707457 |C,-0.1541570877,0.301232785,0.0553038329|H,0.3408890557,-0.6266996491 ,0.3783452013|H,-0.8722378321,0.1877273603,-0.7697343146|H,0.000611583 3,1.7234715742,2.5969555001|H,-0.9193880772,-0.1270045285,2.2557256881 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=2.160e-009|RMSF =1.072e-005|Dipole=0.1941972,-0.0854344,-0.060174|PG=C01 [X(C6H10)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 14:13:29 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3871777936,1.1687639386,1.3252250185 H,0,-3.3848865643,1.1578866478,0.8577779343 C,0,-1.7734120459,2.4034049803,1.5529890762 H,0,-2.3108600535,3.3183765525,1.25629308 C,0,-1.6915425956,-0.0153065634,1.4791995275 H,0,-2.1292648593,-0.9595740752,1.1266228599 C,0,-0.4493184505,2.483605449,1.9401074641 H,0,0.0650554137,3.4546703645,1.9408226303 C,0,0.4530796661,1.5231006729,0.2804881423 H,0,0.2177424109,2.3815233734,-0.3652028167 H,0,1.43113921,1.5668623577,0.7824707457 C,0,-0.1541570877,0.301232785,0.0553038329 H,0,0.3408890557,-0.6266996491,0.3783452013 H,0,-0.8722378321,0.1877273603,-0.7697343146 H,0,0.0006115833,1.7234715742,2.5969555001 H,0,-0.9193880772,-0.1270045285,2.2557256881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1193 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3956 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6453 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.182 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3939 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.1831 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.645 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.001 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 99.3424 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 121.2425 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 101.6387 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.7439 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 88.8689 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9994 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 99.3417 calculate D2E/DX2 analytically ! ! A15 A(3,7,15) 121.2482 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 101.6366 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 114.7406 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 88.8699 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 90.8535 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 90.1835 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.9376 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2841 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0102 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.9857 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.9444 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 90.1812 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 90.8574 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9874 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0076 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2812 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0026 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -169.863 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8639 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0035 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.6456 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 109.9792 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) -155.6389 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.0963 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) -59.7626 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) 34.6192 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.0947 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) 59.7646 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,15) -34.6191 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -0.6408 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) -109.9709 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,15) 155.6454 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) 51.8275 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) 174.0256 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) -70.687 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 175.2809 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -62.5209 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 52.7665 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -69.6718 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 52.5263 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 167.8137 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 70.6642 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -174.0456 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) -51.8499 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -52.7867 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 62.5035 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -175.3007 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) -167.8307 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) -52.5404 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) 69.6553 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) 0.0128 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) -102.3019 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 103.1892 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -103.1555 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 154.5298 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 0.0209 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 102.325 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) 0.0103 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -154.4986 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 -2.387178 1.168764 1.325225 2 1 0 -3.384887 1.157887 0.857778 3 6 0 -1.773412 2.403405 1.552989 4 1 0 -2.310860 3.318377 1.256293 5 6 0 -1.691543 -0.015307 1.479200 6 1 0 -2.129265 -0.959574 1.126623 7 6 0 -0.449318 2.483605 1.940107 8 1 0 0.065055 3.454670 1.940823 9 6 0 0.453080 1.523101 0.280488 10 1 0 0.217742 2.381523 -0.365203 11 1 0 1.431139 1.566862 0.782471 12 6 0 -0.154157 0.301233 0.055304 13 1 0 0.340889 -0.626700 0.378345 14 1 0 -0.872238 0.187727 -0.769734 15 1 0 0.000612 1.723472 2.596956 16 1 0 -0.919388 -0.127005 2.255726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397470 2.152088 0.000000 4 H 2.152071 2.445417 1.101840 0.000000 5 C 1.381897 2.151734 2.421221 3.398041 0.000000 6 H 2.153087 2.476389 3.408526 4.283766 1.098887 7 C 2.421195 3.398018 1.381853 2.151693 2.828448 8 H 3.408486 4.283725 2.153030 2.476314 3.916564 9 C 3.046981 3.898285 2.711358 3.437233 2.898795 10 H 3.333758 3.996486 2.764893 3.146549 3.576588 11 H 3.877191 4.833946 3.400390 4.158710 3.569290 12 C 2.711400 3.437359 3.046995 3.898320 2.119252 13 H 3.400385 4.158847 3.877060 4.833859 2.390912 14 H 2.765200 3.146968 3.334125 3.996922 2.402121 15 H 2.761619 3.847885 2.167795 3.111912 2.671351 16 H 2.167776 3.111894 2.761552 3.847819 1.100769 6 7 8 9 10 6 H 0.000000 7 C 3.916563 0.000000 8 H 4.996350 1.098885 0.000000 9 C 3.680777 2.119252 2.576477 0.000000 10 H 4.347059 2.402050 2.548080 1.099632 0.000000 11 H 4.379246 2.390954 2.602265 1.100228 1.858268 12 C 2.576511 2.898682 3.680680 1.382898 2.154703 13 H 2.602381 3.568967 4.378927 2.154949 3.101199 14 H 2.548056 3.576753 4.347247 2.154682 2.482830 15 H 3.727866 1.100768 1.852488 2.368733 3.042131 16 H 1.852525 2.671304 3.727826 2.916861 3.801979 11 12 13 14 15 11 H 0.000000 12 C 2.154937 0.000000 13 H 2.482675 1.100220 0.000000 14 H 3.101113 1.099641 1.858240 0.000000 15 H 2.315878 2.916626 3.249819 3.801970 0.000000 16 H 3.250330 2.368717 2.315718 3.042152 2.094540 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 1.255205 0.698591 -0.286680 2 1 0 1.843311 1.222465 -1.057223 3 6 0 1.255055 -0.698879 -0.286589 4 1 0 1.843023 -1.222952 -1.057104 5 6 0 0.383856 1.414227 0.512230 6 1 0 0.272459 2.498184 0.370177 7 6 0 0.383541 -1.414221 0.512326 8 1 0 0.271934 -2.498166 0.370355 9 6 0 -1.456074 -0.691325 -0.252179 10 1 0 -1.300594 -1.241208 -1.191670 11 1 0 -2.001087 -1.241254 0.529512 12 6 0 -1.455965 0.691573 -0.252010 13 1 0 -2.000737 1.241421 0.529895 14 1 0 -1.300735 1.241622 -1.191457 15 1 0 0.089177 -1.047223 1.507490 16 1 0 0.089544 1.047317 1.507443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765615 3.8582090 2.4541171 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 142.1995224842 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Envelope TS 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(RAM1) = 0.111654653136 A.U. after 2 cycles NFock= 1 Conv=0.14D-09 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36476 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165117 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897612 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897621 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891988 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895376 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212138 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895385 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken charges: 1 1 C -0.165124 2 H 0.121464 3 C -0.165117 4 H 0.121461 5 C -0.169143 6 H 0.102388 7 C -0.169147 8 H 0.102379 9 C -0.212135 10 H 0.108012 11 H 0.104624 12 C -0.212138 13 H 0.104615 14 H 0.108006 15 H 0.109928 16 H 0.109926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 3 C -0.043656 5 C 0.043171 7 C 0.043160 9 C 0.000501 12 C 0.000483 APT charges: 1 1 C -0.168929 2 H 0.101536 3 C -0.168924 4 H 0.101533 5 C -0.032842 6 H 0.067334 7 C -0.032843 8 H 0.067325 9 C -0.129066 10 H 0.052434 11 H 0.064629 12 C -0.129052 13 H 0.064608 14 H 0.052430 15 H 0.044896 16 H 0.044893 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067393 3 C -0.067392 5 C 0.079385 7 C 0.079378 9 C -0.012003 12 C -0.012014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0001 Z= 0.1265 Tot= 0.5605 N-N= 1.421995224842D+02 E-N=-2.403667359719D+02 KE=-2.140086859640D+01 Exact polarizability: 66.767 0.001 74.360 -8.393 0.001 41.025 Approx polarizability: 55.352 0.001 63.269 -7.301 0.001 28.362 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 --- -956.2862 -2.6720 -0.0419 -0.0204 -0.0032 1.8457 Low frequencies --- 3.4083 147.1964 246.6285 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3283709 1.4053983 1.2374621 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 -- -956.2862 147.1964 246.6285 Red. masses -- 6.2253 1.9527 4.8565 Frc consts -- 3.3542 0.0249 0.1740 IR Inten -- 5.6174 0.2691 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 3 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 4 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 5 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 6 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 7 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 9 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 10 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.20 -0.27 0.02 11 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 12 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 13 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 14 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.4054 389.6813 422.1031 Red. masses -- 2.8227 2.8257 2.0649 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4645 0.0433 2.4972 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 3 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 6 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 7 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 8 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 9 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 10 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 505.9679 629.6478 685.4810 Red. masses -- 3.5548 2.0822 1.0990 Frc consts -- 0.5362 0.4864 0.3042 IR Inten -- 0.8468 0.5522 1.2971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 2 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 3 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 4 1 0.25 -0.07 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 0.13 0.00 0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 6 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 7 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 8 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 10 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 11 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 12 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 13 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 16 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4983 816.7576 876.3818 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2734 0.3660 0.3667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 2 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 3 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 4 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 5 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 6 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 7 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 8 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 10 1 -0.01 -0.01 0.02 -0.04 0.02 -0.03 0.09 -0.42 0.26 11 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 12 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 15 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1780 923.2247 938.4726 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2692 29.2314 0.9485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 3 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 4 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 5 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 6 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 7 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 8 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 9 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 10 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 11 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 12 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 1 0.28 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.03 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3507 992.5192 1046.3786 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6402 2.4791 1.3746 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 6 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 7 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 10 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 11 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5090 1100.6241 1101.1153 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2509 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 2 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 0.14 0.04 3 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 4 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 0.14 -0.04 5 6 -0.04 0.09 -0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 6 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 0.38 0.00 -0.01 7 6 0.04 0.09 0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 8 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 -0.38 0.00 0.01 9 6 0.04 -0.01 0.01 0.04 0.00 0.02 0.08 -0.01 0.02 10 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 -0.30 0.04 -0.08 11 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 -0.28 0.10 -0.13 12 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 -0.08 -0.01 -0.02 13 1 0.12 0.04 0.06 -0.31 -0.09 -0.15 0.27 0.10 0.13 14 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 0.30 0.04 0.07 15 1 -0.37 -0.22 0.02 -0.34 0.05 -0.10 -0.24 0.19 -0.15 16 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.10 0.24 0.19 0.15 22 23 24 A A A Frequencies -- 1170.6569 1208.3093 1268.0034 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0807 0.2402 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 6 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 8 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 11 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 15 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7001 1370.8723 1393.0730 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2919 1.3828 1.2608 IR Inten -- 0.0220 0.4077 0.7309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 3 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 4 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 5 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 6 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 7 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 8 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 9 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 10 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.10 11 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 12 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 13 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 14 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.10 15 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5948 1484.1009 1540.6463 Red. masses -- 1.1157 1.8380 3.7972 Frc consts -- 1.2803 2.3852 5.3103 IR Inten -- 0.2935 0.9730 3.6777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 3 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 4 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 5 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 6 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 7 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 9 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 10 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 11 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 15 1 0.08 0.18 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 16 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.6738 1720.4351 3144.6454 Red. masses -- 6.6519 8.8676 1.0978 Frc consts -- 11.1893 15.4644 6.3963 IR Inten -- 3.8895 0.0627 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 -0.05 0.04 0.06 5 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 6 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 7 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 8 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 9 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 10 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 11 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 12 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 13 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 16 1 0.06 0.21 -0.09 0.12 0.17 0.01 -0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.1759 3150.6504 3174.1833 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5808 IR Inten -- 3.0283 0.7784 7.6698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 3 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 4 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 5 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 6 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 7 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 8 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 10 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 11 1 -0.02 -0.03 0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 13 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 14 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.52 0.14 0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6064 3183.4740 3187.1958 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4833 6.2886 IR Inten -- 12.3801 42.2277 18.2538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 3 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 5 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 6 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 7 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 10 1 0.00 -0.01 -0.03 0.01 -0.02 -0.05 -0.09 0.28 0.49 11 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 14 1 0.00 -0.01 0.02 0.01 0.02 -0.05 -0.09 -0.28 0.49 15 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 -0.02 0.03 0.06 16 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.8833 3197.8577 3198.5326 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3562 6.3321 IR Inten -- 2.0528 4.4119 40.8337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 5 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 6 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 -0.04 0.36 -0.05 7 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 8 1 0.05 0.45 0.07 -0.06 -0.60 -0.09 0.04 0.38 0.05 9 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 10 1 0.05 -0.17 -0.29 0.01 -0.02 -0.05 -0.06 0.19 0.34 11 1 -0.14 -0.14 0.21 -0.04 -0.04 0.05 0.18 0.18 -0.27 12 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 13 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 -0.18 0.18 0.27 14 1 -0.05 -0.17 0.29 0.01 0.03 -0.06 0.06 0.19 -0.34 15 1 0.07 -0.10 -0.25 -0.08 0.12 0.29 0.06 -0.09 -0.22 16 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 -0.06 -0.09 0.21 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 412.36510 467.76658 735.39328 X 0.99964 0.00004 -0.02693 Y -0.00004 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37656 3.85821 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.6 (Joules/Mol) 88.86846 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.78 354.84 391.93 560.66 607.31 (Kelvin) 727.97 905.92 986.25 1049.58 1175.13 1260.92 1318.17 1328.31 1350.25 1416.26 1428.01 1505.50 1566.12 1583.55 1584.26 1684.31 1738.49 1824.37 1947.67 1972.38 2004.32 2007.95 2135.29 2216.64 2431.06 2475.32 4524.44 4530.96 4533.08 4566.94 4567.54 4580.30 4585.66 4598.16 4601.00 4601.97 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207895D-51 -51.682156 -119.002563 Total V=0 0.287607D+14 13.458799 30.990030 Vib (Bot) 0.527575D-64 -64.277715 -148.004909 Vib (Bot) 1 0.137865D+01 0.139453 0.321101 Vib (Bot) 2 0.792616D+00 -0.100937 -0.232416 Vib (Bot) 3 0.708590D+00 -0.149605 -0.344478 Vib (Bot) 4 0.460818D+00 -0.336471 -0.774753 Vib (Bot) 5 0.415317D+00 -0.381620 -0.878712 Vib (Bot) 6 0.323105D+00 -0.490657 -1.129779 Vib (V=0) 0.729861D+01 0.863240 1.987684 Vib (V=0) 1 0.196651D+01 0.293697 0.676262 Vib (V=0) 2 0.143714D+01 0.157500 0.362658 Vib (V=0) 3 0.136724D+01 0.135844 0.312792 Vib (V=0) 4 0.117997D+01 0.071869 0.165485 Vib (V=0) 5 0.114999D+01 0.060695 0.139754 Vib (V=0) 6 0.109531D+01 0.039538 0.091039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014748 -0.000033873 0.000005410 2 1 0.000001207 0.000000838 -0.000001577 3 6 -0.000011395 -0.000004327 -0.000009680 4 1 -0.000001955 0.000000835 0.000000955 5 6 -0.000008181 0.000028189 -0.000005075 6 1 -0.000000291 0.000004460 -0.000000519 7 6 0.000026519 0.000002799 0.000006369 8 1 -0.000000465 0.000003155 -0.000000519 9 6 0.000005925 0.000020231 0.000020027 10 1 0.000009024 -0.000000047 -0.000006328 11 1 -0.000007941 0.000011631 0.000000126 12 6 -0.000017116 -0.000023093 -0.000010128 13 1 -0.000004774 -0.000002983 -0.000003224 14 1 -0.000001318 -0.000003920 0.000005229 15 1 -0.000002739 -0.000000398 0.000000105 16 1 -0.000001246 -0.000003496 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033873 RMS 0.000010723 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033368 RMS 0.000006209 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 --- -0.09595 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08097 0.10013 0.11566 Eigenvalues --- 0.11661 0.13407 0.15902 0.34581 0.34605 Eigenvalues --- 0.34658 0.34680 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37437 0.46856 0.60913 Eigenvalues --- 0.61212 0.72711 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R14 1 -0.57802 -0.57798 0.17506 -0.17501 0.15641 D10 D13 D7 D16 R2 1 0.15250 -0.15248 0.14058 -0.14057 -0.13472 Angle between quadratic step and forces= 75.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012060 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64084 0.00001 0.00000 0.00001 0.00001 2.64085 R3 2.61141 -0.00003 0.00000 -0.00007 -0.00007 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61132 0.00002 0.00000 0.00002 0.00002 2.61134 R6 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00481 -0.00001 0.00000 0.00002 0.00002 4.00483 R8 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00481 -0.00001 0.00000 0.00002 0.00002 4.00483 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R13 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R14 2.61330 0.00003 0.00000 0.00003 0.00003 2.61333 R15 2.07912 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.06639 0.00000 0.00000 -0.00005 -0.00005 2.06635 A2 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11503 0.00001 0.00000 0.00004 0.00004 2.11507 A4 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A5 2.11504 0.00000 0.00000 0.00002 0.00002 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A8 1.73385 0.00000 0.00000 -0.00006 -0.00006 1.73379 A9 2.11608 0.00000 0.00000 0.00007 0.00007 2.11615 A10 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A11 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A12 1.55105 0.00000 0.00000 0.00002 0.00002 1.55107 A13 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A14 1.73384 -0.00001 0.00000 -0.00005 -0.00005 1.73379 A15 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A16 1.77389 0.00000 0.00000 0.00003 0.00003 1.77392 A17 2.00260 0.00000 0.00000 0.00005 0.00005 2.00265 A18 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A19 1.58569 0.00001 0.00000 0.00009 0.00009 1.58578 A20 1.57400 -0.00001 0.00000 -0.00013 -0.00013 1.57387 A21 1.91877 0.00000 0.00000 0.00007 0.00007 1.91884 A22 2.01209 -0.00001 0.00000 -0.00009 -0.00009 2.01199 A23 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A24 2.09415 0.00001 0.00000 0.00009 0.00009 2.09424 A25 1.91889 0.00000 0.00000 -0.00005 -0.00005 1.91884 A26 1.57396 0.00000 0.00000 -0.00009 -0.00009 1.57387 A27 1.58576 0.00000 0.00000 0.00002 0.00002 1.58578 A28 2.09418 0.00000 0.00000 0.00006 0.00006 2.09424 A29 2.09453 0.00000 0.00000 0.00003 0.00003 2.09455 A30 2.01204 0.00000 0.00000 -0.00004 -0.00004 2.01199 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D3 2.96469 0.00000 0.00000 -0.00002 -0.00002 2.96467 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 0.01127 0.00000 0.00000 -0.00004 -0.00004 0.01123 D6 1.91950 0.00000 0.00000 -0.00010 -0.00010 1.91940 D7 -2.71641 0.00000 0.00000 -0.00010 -0.00010 -2.71651 D8 -2.95129 0.00000 0.00000 0.00003 0.00003 -2.95126 D9 -1.04305 0.00000 0.00000 -0.00003 -0.00003 -1.04308 D10 0.60422 0.00000 0.00000 -0.00003 -0.00003 0.60419 D11 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D12 1.04309 0.00000 0.00000 -0.00001 -0.00001 1.04308 D13 -0.60422 0.00000 0.00000 0.00003 0.00003 -0.60419 D14 -0.01118 0.00000 0.00000 -0.00004 -0.00004 -0.01123 D15 -1.91935 0.00000 0.00000 -0.00005 -0.00005 -1.91940 D16 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 D17 0.90456 0.00000 0.00000 0.00019 0.00019 0.90475 D18 3.03732 0.00000 0.00000 0.00021 0.00021 3.03753 D19 -1.23372 0.00000 0.00000 0.00016 0.00016 -1.23356 D20 3.05923 0.00000 0.00000 0.00013 0.00013 3.05936 D21 -1.09120 0.00000 0.00000 0.00015 0.00015 -1.09105 D22 0.92095 0.00000 0.00000 0.00010 0.00010 0.92105 D23 -1.21600 0.00000 0.00000 0.00012 0.00012 -1.21588 D24 0.91676 0.00000 0.00000 0.00014 0.00014 0.91690 D25 2.92890 0.00000 0.00000 0.00009 0.00009 2.92900 D26 1.23332 0.00000 0.00000 0.00024 0.00024 1.23356 D27 -3.03767 0.00000 0.00000 0.00014 0.00014 -3.03753 D28 -0.90495 0.00001 0.00000 0.00021 0.00021 -0.90475 D29 -0.92130 0.00000 0.00000 0.00025 0.00025 -0.92105 D30 1.09089 0.00000 0.00000 0.00015 0.00015 1.09105 D31 -3.05958 0.00000 0.00000 0.00022 0.00022 -3.05936 D32 -2.92920 0.00000 0.00000 0.00020 0.00020 -2.92900 D33 -0.91700 0.00000 0.00000 0.00011 0.00011 -0.91690 D34 1.21571 0.00000 0.00000 0.00017 0.00017 1.21588 D35 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D36 -1.78551 0.00000 0.00000 -0.00011 -0.00011 -1.78562 D37 1.80099 0.00000 0.00000 -0.00022 -0.00022 1.80077 D38 -1.80040 0.00000 0.00000 -0.00037 -0.00037 -1.80077 D39 2.69705 0.00000 0.00000 -0.00026 -0.00026 2.69679 D40 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D41 1.78591 0.00000 0.00000 -0.00029 -0.00029 1.78562 D42 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D43 -2.69651 0.00000 0.00000 -0.00028 -0.00028 -2.69679 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-8.246723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1193 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3956 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6453 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.182 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3939 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1831 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.645 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.001 -DE/DX = 0.0 ! ! A8 A(1,5,12) 99.3424 -DE/DX = 0.0 ! ! A9 A(1,5,16) 121.2425 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.6387 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.7439 -DE/DX = 0.0 ! ! A12 A(12,5,16) 88.8689 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9994 -DE/DX = 0.0 ! ! A14 A(3,7,9) 99.3417 -DE/DX = 0.0 ! ! A15 A(3,7,15) 121.2482 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6366 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.7406 -DE/DX = 0.0 ! ! A18 A(9,7,15) 88.8699 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.8535 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.1835 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9376 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2841 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0102 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9857 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9444 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1812 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8574 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9874 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0076 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2812 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0026 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -169.863 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8639 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6456 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 109.9792 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) -155.6389 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.0963 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) -59.7626 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) 34.6192 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.0947 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) 59.7646 -DE/DX = 0.0 ! ! D13 D(1,3,7,15) -34.6191 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -0.6408 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -109.9709 -DE/DX = 0.0 ! ! D16 D(4,3,7,15) 155.6454 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) 51.8275 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) 174.0256 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) -70.687 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 175.2809 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -62.5209 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 52.7665 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -69.6718 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 52.5263 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 167.8137 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 70.6642 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -174.0456 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) -51.8499 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -52.7867 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 62.5035 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -175.3007 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) -167.8307 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) -52.5404 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) 69.6553 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) 0.0128 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) -102.3019 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 103.1892 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -103.1555 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 154.5298 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0209 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 102.325 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) 0.0103 -DE/DX = 0.0 ! ! 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 14:13:34 2015.