Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5836. 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-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06706 -0.15135 0.27063 C -1.84963 0.92444 0.38139 H 0.02595 -0.08521 0.34698 H -1.45948 -1.1612 0.0939 C -3.29655 0.92435 0.28869 H -1.40005 1.91956 0.55112 C -4.07538 -0.15847 0.34301 H -3.74959 1.92542 0.17108 H -5.16859 -0.09225 0.26986 H -3.67945 -1.17478 0.46701 C -3.28 -0.79312 2.01379 C -1.77983 -0.78709 2.02784 H -3.28435 0.32401 2.01364 H -3.27565 -1.91026 2.01393 H -1.77503 -1.90412 2.02806 H -1.78463 0.33007 2.02761 Add virtual bond connecting atoms C11 and H10 Dist= 3.10D+00. Add virtual bond connecting atoms H14 and H10 Dist= 3.33D+00. Add virtual bond connecting atoms H16 and C2 Dist= 3.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4499 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1051 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.7514 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3349 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.1051 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.6425 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.7598 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.5003 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1171 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1171 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.117 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.1172 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.9659 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0351 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.9986 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 125.4279 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.9962 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 77.452 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 114.5744 calculate D2E/DX2 analytically ! ! A8 A(5,2,16) 95.5727 calculate D2E/DX2 analytically ! ! A9 A(6,2,16) 98.4024 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 125.428 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 114.5745 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 119.9961 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 121.966 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 123.0351 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 114.9985 calculate D2E/DX2 analytically ! ! A16 A(7,10,11) 88.7942 calculate D2E/DX2 analytically ! ! A17 A(7,10,14) 124.6791 calculate D2E/DX2 analytically ! ! A18 A(10,11,12) 104.6515 calculate D2E/DX2 analytically ! ! A19 A(10,11,13) 103.3737 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 89.9931 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 90.0069 calculate D2E/DX2 analytically ! ! A22 A(11,12,15) 90.0161 calculate D2E/DX2 analytically ! ! A23 A(11,12,16) 89.9839 calculate D2E/DX2 analytically ! ! A24 A(2,16,12) 109.859 calculate D2E/DX2 analytically ! ! A25 L(13,11,14,12,-1) 180.0 calculate D2E/DX2 analytically ! ! A26 L(15,12,16,11,-1) 180.0 calculate D2E/DX2 analytically ! ! A27 L(13,11,14,12,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(15,12,16,11,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.7844 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.2502 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -92.2928 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0347 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -179.4995 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 87.9575 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,7) 13.9748 calculate D2E/DX2 analytically ! ! D8 D(1,2,5,8) -166.4652 calculate D2E/DX2 analytically ! ! D9 D(6,2,5,7) -166.4687 calculate D2E/DX2 analytically ! ! D10 D(6,2,5,8) 13.0913 calculate D2E/DX2 analytically ! ! D11 D(16,2,5,7) -64.5771 calculate D2E/DX2 analytically ! ! D12 D(16,2,5,8) 114.9829 calculate D2E/DX2 analytically ! ! D13 D(1,2,16,12) -36.8573 calculate D2E/DX2 analytically ! ! D14 D(5,2,16,12) 88.24 calculate D2E/DX2 analytically ! ! D15 D(6,2,16,12) -155.8604 calculate D2E/DX2 analytically ! ! D16 D(2,5,7,9) 179.8005 calculate D2E/DX2 analytically ! ! D17 D(2,5,7,10) 0.0505 calculate D2E/DX2 analytically ! ! D18 D(8,5,7,9) 0.2625 calculate D2E/DX2 analytically ! ! D19 D(8,5,7,10) -179.4875 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,11) 70.4417 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) 84.2321 calculate D2E/DX2 analytically ! ! D22 D(9,7,10,11) -109.3243 calculate D2E/DX2 analytically ! ! D23 D(9,7,10,14) -95.5338 calculate D2E/DX2 analytically ! ! D24 D(7,10,11,12) -112.062 calculate D2E/DX2 analytically ! ! D25 D(7,10,11,13) -18.5058 calculate D2E/DX2 analytically ! ! D26 D(10,11,12,15) -76.1739 calculate D2E/DX2 analytically ! ! D27 D(10,11,12,16) 103.8261 calculate D2E/DX2 analytically ! ! D28 D(13,11,12,15) 179.996 calculate D2E/DX2 analytically ! ! D29 D(13,11,12,16) -0.004 calculate D2E/DX2 analytically ! ! D30 D(14,11,12,15) -0.004 calculate D2E/DX2 analytically ! ! D31 D(14,11,12,16) 179.996 calculate D2E/DX2 analytically ! ! D32 D(11,12,16,2) -87.2908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 87 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067058 -0.151353 0.270626 2 6 0 -1.849631 0.924441 0.381385 3 1 0 0.025945 -0.085214 0.346980 4 1 0 -1.459483 -1.161205 0.093901 5 6 0 -3.296545 0.924354 0.288690 6 1 0 -1.400047 1.919563 0.551122 7 6 0 -4.075376 -0.158467 0.343008 8 1 0 -3.749590 1.925417 0.171085 9 1 0 -5.168593 -0.092245 0.269858 10 1 0 -3.679452 -1.174784 0.467008 11 6 0 -3.280002 -0.793119 2.013787 12 6 0 -1.779830 -0.787094 2.027837 13 1 0 -3.284352 0.324010 2.013644 14 1 0 -3.275652 -1.910256 2.013930 15 1 0 -1.775033 -1.904122 2.028063 16 1 0 -1.784628 0.330068 2.027611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334923 0.000000 3 H 1.097661 2.130346 0.000000 4 H 1.097738 2.141210 1.851567 0.000000 5 C 2.475497 1.449881 3.472977 2.786090 0.000000 6 H 2.116188 1.105082 2.468656 3.115079 2.157781 7 C 3.009197 2.475501 4.101977 2.812550 1.334927 8 H 3.393945 2.157783 4.281150 3.844188 1.105083 9 H 4.101961 3.472982 5.195116 3.864083 2.130350 10 H 2.812576 2.786095 3.864135 2.251146 2.141213 11 C 2.889220 2.767799 3.769438 2.671281 2.434326 12 C 2.000000 2.375927 2.564905 1.995668 2.872997 13 H 2.860153 2.254598 3.728713 3.036680 1.826479 14 H 3.318243 3.568508 4.124324 2.747010 3.318419 15 H 2.581087 3.273817 3.062350 2.095825 3.652491 16 H 1.957976 1.751447 2.505026 2.463504 2.379688 6 7 8 9 10 6 H 0.000000 7 C 3.393952 0.000000 8 H 2.380088 2.116192 0.000000 9 H 4.281171 1.097661 2.468661 0.000000 10 H 3.844184 1.097739 3.115082 1.851566 0.000000 11 C 3.610023 1.956247 3.317605 2.664449 1.642485 12 C 3.106592 2.916051 3.832127 3.880338 2.488987 13 H 2.869733 1.910373 2.485150 2.600850 2.189651 14 H 4.508350 2.549569 4.281715 3.151219 1.759814 15 H 4.116131 3.343396 4.691760 4.229708 2.568198 16 H 2.203274 2.885149 3.138934 3.836570 2.879310 11 12 13 14 15 11 C 0.000000 12 C 1.500250 0.000000 13 H 1.117137 1.870385 0.000000 14 H 1.117146 1.870607 2.234284 0.000000 15 H 1.870686 1.117038 2.691250 1.500698 0.000000 16 H 1.870263 1.117173 1.499802 2.691170 2.234211 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 1.443376 -0.494063 0.562082 2 6 0 0.594733 -1.145756 -0.236117 3 1 0 2.531313 -0.605912 0.468581 4 1 0 1.113666 0.185914 1.358294 5 6 0 -0.851232 -1.057629 -0.176332 6 1 0 0.981860 -1.825174 -1.016968 7 6 0 -1.543114 -0.131854 0.491702 8 1 0 -1.383329 -1.837020 -0.751337 9 1 0 -2.640667 -0.116901 0.495492 10 1 0 -1.066257 0.669015 1.071570 11 6 0 -0.583830 1.356425 -0.339985 12 6 0 0.908936 1.206822 -0.344211 13 1 0 -0.669500 0.521058 -1.076747 14 1 0 -0.498160 2.191799 0.396782 15 1 0 0.995049 2.042122 0.392425 16 1 0 0.822812 0.371421 -1.080936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7134158 4.2223874 2.6473866 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3461608362 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) = 0.409078913274 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0192 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=1.73D-02 Max=1.10D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.79D-03 Max=4.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.68D-04 Max=7.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.37D-04 Max=2.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.09D-05 Max=2.96D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.45D-06 Max=7.10D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.91D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=4.27D-07 Max=2.79D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 45 RMS=7.52D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.06D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=7.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.45099 -1.16233 -1.14151 -0.88933 -0.75977 Alpha occ. eigenvalues -- -0.67430 -0.66112 -0.61862 -0.55006 -0.51568 Alpha occ. eigenvalues -- -0.46936 -0.45636 -0.43738 -0.43458 -0.38753 Alpha occ. eigenvalues -- -0.32159 -0.29579 Alpha virt. eigenvalues -- 0.01734 0.02432 0.08174 0.10696 0.11848 Alpha virt. eigenvalues -- 0.14463 0.14592 0.15692 0.16666 0.17845 Alpha virt. eigenvalues -- 0.17891 0.18804 0.18940 0.20489 0.20707 Alpha virt. eigenvalues -- 0.21235 0.21928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240486 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.882659 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.884269 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208136 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876818 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.178896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876838 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878372 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855373 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.393770 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.421658 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.762241 0.000000 0.000000 0.000000 14 H 0.000000 0.827536 0.000000 0.000000 15 H 0.000000 0.000000 0.825641 0.000000 16 H 0.000000 0.000000 0.000000 0.768459 Mulliken charges: 1 1 C -0.118848 2 C -0.240486 3 H 0.117341 4 H 0.115731 5 C -0.208136 6 H 0.123182 7 C -0.178896 8 H 0.123162 9 H 0.121628 10 H 0.144627 11 C -0.393770 12 C -0.421658 13 H 0.237759 14 H 0.172464 15 H 0.174359 16 H 0.231541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114224 2 C -0.117304 5 C -0.084974 7 C 0.087359 11 C 0.016452 12 C -0.015758 APT charges: 1 1 C -0.118848 2 C -0.240486 3 H 0.117341 4 H 0.115731 5 C -0.208136 6 H 0.123182 7 C -0.178896 8 H 0.123162 9 H 0.121628 10 H 0.144627 11 C -0.393770 12 C -0.421658 13 H 0.237759 14 H 0.172464 15 H 0.174359 16 H 0.231541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.114224 2 C -0.117304 5 C -0.084974 7 C 0.087359 11 C 0.016452 12 C -0.015758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0070 Y= 0.5195 Z= 0.4045 Tot= 0.6584 N-N= 1.463461608362D+02 E-N=-2.480913208505D+02 KE=-2.133025340484D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.345 -1.050 58.862 -0.173 8.906 26.398 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 0.028101895 -0.041983879 -0.012783351 2 6 -0.056243555 0.070042703 -0.055432918 3 1 0.001565380 0.000358063 -0.000598677 4 1 0.002456485 -0.004121562 -0.027966078 5 6 0.054207657 0.058742149 -0.044683603 6 1 0.000463902 0.001028328 -0.003001772 7 6 -0.033480710 -0.024301386 -0.029117739 8 1 -0.000187235 -0.000119697 0.001607658 9 1 -0.000720735 0.000018586 0.003751005 10 1 -0.006255491 -0.017156124 -0.047371383 11 6 0.115155711 -0.018017991 0.038367794 12 6 -0.108993230 -0.021674105 0.016189207 13 1 -0.069478688 -0.011986950 0.062888264 14 1 -0.071340853 0.009347129 0.020633564 15 1 0.073649186 0.014553867 0.014406481 16 1 0.071100281 -0.014729131 0.063111548 ------------------------------------------------------------------- Cartesian Forces: Max 0.115155711 RMS 0.042207917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113185866 RMS 0.030547757 Search for a saddle point. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.26970 -0.02588 -0.00043 0.00648 0.01036 Eigenvalues --- 0.01145 0.01492 0.01726 0.01941 0.02087 Eigenvalues --- 0.02869 0.03247 0.03513 0.03907 0.05256 Eigenvalues --- 0.07011 0.08830 0.09564 0.09923 0.10549 Eigenvalues --- 0.10752 0.12446 0.12535 0.13963 0.15796 Eigenvalues --- 0.17135 0.19037 0.26595 0.27943 0.28989 Eigenvalues --- 0.29938 0.32335 0.35015 0.35299 0.35788 Eigenvalues --- 0.36855 0.37366 0.39920 0.46570 0.51318 Eigenvalues --- 0.78627 0.84401 Eigenvectors required to have negative eigenvalues: R13 R6 D27 A24 D31 1 -0.30638 0.22733 -0.22153 0.21750 -0.21397 D13 A28 R4 D6 A16 1 -0.21222 0.20757 0.20312 -0.20185 0.18354 RFO step: Lambda0=1.467491296D-02 Lambda=-1.78664146D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.07203439 RMS(Int)= 0.00306423 Iteration 2 RMS(Cart)= 0.00305155 RMS(Int)= 0.00067270 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00067266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52264 0.05913 0.00000 0.04308 0.04308 2.56572 R2 2.07428 0.00154 0.00000 -0.00013 -0.00013 2.07415 R3 2.07442 0.00742 0.00000 0.00806 0.00806 2.08248 R4 2.73988 -0.01355 0.00000 -0.03368 -0.03388 2.70600 R5 2.08830 0.00065 0.00000 -0.00614 -0.00614 2.08216 R6 3.30975 0.11319 0.00000 0.10906 0.10941 3.41916 R7 2.52265 0.06984 0.00000 0.02536 0.02500 2.54765 R8 2.08830 -0.00020 0.00000 -0.00117 -0.00117 2.08714 R9 2.07428 0.00047 0.00000 -0.00391 -0.00391 2.07037 R10 2.07443 0.03378 0.00000 0.01796 0.01776 2.09219 R11 3.10385 0.08269 0.00000 0.05464 0.05358 3.15743 R12 3.32557 0.02427 0.00000 0.04011 0.04125 3.36682 R13 2.83506 0.02620 0.00000 0.01090 0.01115 2.84621 R14 2.11108 -0.01172 0.00000 -0.01201 -0.01201 2.09907 R15 2.11110 -0.02776 0.00000 -0.01736 -0.01785 2.09325 R16 2.11090 -0.01423 0.00000 -0.00814 -0.00814 2.10275 R17 2.11115 0.01313 0.00000 -0.03151 -0.03127 2.07988 A1 2.12871 -0.00275 0.00000 0.00195 0.00021 2.12892 A2 2.14737 0.00511 0.00000 -0.01637 -0.01811 2.12926 A3 2.00710 -0.00241 0.00000 0.01402 0.01227 2.01937 A4 2.18913 -0.00376 0.00000 -0.05808 -0.05795 2.13118 A5 2.09433 -0.00003 0.00000 0.03071 0.03020 2.12453 A6 1.35179 0.01893 0.00000 -0.01663 -0.01438 1.33742 A7 1.99970 0.00364 0.00000 0.02741 0.02777 2.02748 A8 1.66806 0.00635 0.00000 0.05095 0.05131 1.71937 A9 1.71745 -0.00888 0.00000 -0.04900 -0.04912 1.66833 A10 2.18913 -0.00656 0.00000 -0.02244 -0.02309 2.16605 A11 1.99970 0.00364 0.00000 0.01505 0.01533 2.01503 A12 2.09433 0.00291 0.00000 0.00748 0.00776 2.10208 A13 2.12871 0.00058 0.00000 0.01540 0.01542 2.14413 A14 2.14737 -0.00023 0.00000 -0.00768 -0.00855 2.13882 A15 2.00710 -0.00037 0.00000 -0.00788 -0.00782 1.99928 A16 1.54975 0.03050 0.00000 0.06329 0.06349 1.61324 A17 2.17606 0.00549 0.00000 0.04317 0.04325 2.21931 A18 1.82651 -0.02797 0.00000 -0.03255 -0.03236 1.79416 A19 1.80421 0.01973 0.00000 -0.03541 -0.03368 1.77054 A20 1.57068 0.02350 0.00000 0.06558 0.06536 1.63603 A21 1.57092 0.05131 0.00000 0.05048 0.05083 1.62175 A22 1.57108 0.06523 0.00000 0.05094 0.05079 1.62186 A23 1.57052 0.02542 0.00000 0.02740 0.02770 1.59822 A24 1.91740 -0.00051 0.00000 -0.09885 -0.09717 1.82024 A25 3.14159 0.07480 0.00000 0.11606 0.11619 3.25778 A26 3.14159 0.09065 0.00000 0.07834 0.07849 3.22008 A27 3.14159 -0.02484 0.00000 0.00304 0.00402 3.14562 A28 3.14159 0.01418 0.00000 -0.08545 -0.08565 3.05594 D1 3.13783 -0.01556 0.00000 -0.03223 -0.03223 3.10560 D2 0.00437 0.00731 0.00000 -0.03888 -0.03918 -0.03482 D3 -1.61081 0.00696 0.00000 0.03402 0.03450 -1.57632 D4 0.00061 0.00061 0.00000 0.08234 0.08224 0.08284 D5 -3.13286 0.02347 0.00000 0.07570 0.07528 -3.05757 D6 1.53515 0.02312 0.00000 0.14860 0.14896 1.68411 D7 0.24391 0.03123 0.00000 -0.00418 -0.00496 0.23894 D8 -2.90536 0.02995 0.00000 0.01105 0.01027 -2.89510 D9 -2.90543 0.00944 0.00000 0.00218 0.00166 -2.90376 D10 0.22849 0.00816 0.00000 0.01742 0.01689 0.24538 D11 -1.12708 0.00334 0.00000 -0.02232 -0.02160 -1.14868 D12 2.00683 0.00206 0.00000 -0.00708 -0.00637 2.00046 D13 -0.64328 -0.00262 0.00000 0.07357 0.07394 -0.56934 D14 1.54008 -0.00847 0.00000 0.00428 0.00451 1.54459 D15 -2.72028 -0.00499 0.00000 0.03438 0.03347 -2.68681 D16 3.13811 0.01578 0.00000 0.00460 0.00419 -3.14088 D17 0.00088 0.02269 0.00000 0.04960 0.04933 0.05021 D18 0.00458 0.01713 0.00000 -0.01142 -0.01178 -0.00720 D19 -3.13265 0.02404 0.00000 0.03358 0.03336 -3.09929 D20 1.22944 0.00684 0.00000 -0.04169 -0.04186 1.18758 D21 1.47013 0.02249 0.00000 -0.02690 -0.02667 1.44346 D22 -1.90807 0.01330 0.00000 0.00038 -0.00023 -1.90830 D23 -1.66738 0.02896 0.00000 0.01517 0.01496 -1.65242 D24 -1.95585 0.02939 0.00000 0.04588 0.04576 -1.91009 D25 -0.32299 0.05275 0.00000 0.09761 0.09813 -0.22486 D26 -1.32949 -0.00601 0.00000 -0.03228 -0.03172 -1.36120 D27 1.81211 -0.02019 0.00000 0.05316 0.05393 1.86604 D28 3.14152 -0.03098 0.00000 -0.01117 -0.01086 3.13066 D29 -0.00007 -0.04516 0.00000 0.07427 0.07479 0.07472 D30 -0.00007 -0.00614 0.00000 -0.01422 -0.01488 -0.01495 D31 3.14152 -0.02033 0.00000 0.07123 0.07077 -3.07089 D32 -1.52351 -0.01049 0.00000 -0.01663 -0.01750 -1.54101 Item Value Threshold Converged? Maximum Force 0.113186 0.000450 NO RMS Force 0.030548 0.000300 NO Maximum Displacement 0.261007 0.001800 NO RMS Displacement 0.072564 0.001200 NO Predicted change in Energy=-5.572207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135389 -0.195213 0.291746 2 6 0 -1.862319 0.946273 0.401217 3 1 0 -0.039916 -0.195517 0.359961 4 1 0 -1.597602 -1.158087 0.020375 5 6 0 -3.288173 0.956147 0.269583 6 1 0 -1.385601 1.920359 0.595971 7 6 0 -4.057281 -0.150828 0.294257 8 1 0 -3.745483 1.952352 0.134357 9 1 0 -5.147533 -0.119411 0.190894 10 1 0 -3.640499 -1.161927 0.466665 11 6 0 -3.245591 -0.806653 2.050816 12 6 0 -1.741242 -0.743203 2.013454 13 1 0 -3.364309 0.297673 2.065201 14 1 0 -3.255750 -1.914198 2.035203 15 1 0 -1.637693 -1.851102 2.011568 16 1 0 -1.754946 0.353330 2.107268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357719 0.000000 3 H 1.097595 2.150939 0.000000 4 H 1.102002 2.154865 1.862322 0.000000 5 C 2.441433 1.431951 3.447560 2.718477 0.000000 6 H 2.151930 1.101832 2.518630 3.138962 2.157780 7 C 2.922230 2.456202 4.018150 2.672004 1.348157 8 H 3.383696 2.151678 4.288994 3.781695 1.104466 9 H 4.014126 3.460136 5.110980 3.702693 2.149473 10 H 2.690856 2.758752 3.729548 2.091081 2.156203 11 C 2.814451 2.776214 3.675436 2.638572 2.506405 12 C 1.905683 2.338439 2.434853 2.040863 2.884765 13 H 2.890702 2.333559 3.768642 3.069496 1.914060 14 H 3.238901 3.576850 4.012716 2.716743 3.370066 15 H 2.439686 3.235582 2.832254 2.108726 3.693134 16 H 1.995211 1.809343 2.509112 2.581523 2.468047 6 7 8 9 10 6 H 0.000000 7 C 3.393924 0.000000 8 H 2.404819 2.132171 0.000000 9 H 4.298474 1.095591 2.502227 0.000000 10 H 3.821226 1.107137 3.133717 1.853116 0.000000 11 C 3.607316 2.043146 3.396295 2.747543 1.670840 12 C 3.038140 2.944585 3.848896 3.913267 2.484967 13 H 2.950768 1.953869 2.571267 2.620472 2.182207 14 H 4.502519 2.604385 4.336274 3.193991 1.781644 15 H 4.036258 3.419722 4.736345 4.316547 2.621625 16 H 2.208170 2.973538 3.226684 3.924999 2.922822 11 12 13 14 15 11 C 0.000000 12 C 1.506150 0.000000 13 H 1.110782 1.928846 0.000000 14 H 1.107702 1.914534 2.214737 0.000000 15 H 1.917746 1.112729 2.757048 1.619459 0.000000 16 H 1.889647 1.100624 1.610874 2.720163 2.209621 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 1.203689 -0.785141 0.599141 2 6 0 0.261983 -1.256122 -0.258044 3 1 0 2.242052 -1.139944 0.574040 4 1 0 0.949972 -0.108048 1.430755 5 6 0 -1.102984 -0.827237 -0.199663 6 1 0 0.506644 -1.993313 -1.039533 7 6 0 -1.529618 0.243695 0.499348 8 1 0 -1.819149 -1.443902 -0.771218 9 1 0 -2.580126 0.553215 0.530157 10 1 0 -0.837840 0.908294 1.052073 11 6 0 -0.153599 1.486986 -0.358117 12 6 0 1.222267 0.874581 -0.337131 13 1 0 -0.543508 0.763476 -1.105339 14 1 0 0.116733 2.258691 0.389143 15 1 0 1.602170 1.613758 0.402772 16 1 0 0.952628 0.167196 -1.136051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6955849 4.2292040 2.6874858 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2336657883 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990952 0.000233 0.008746 0.133928 Ang= 15.43 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) = 0.353568212838 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0166 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 0.013976469 -0.041716329 0.009860950 2 6 -0.046560700 0.058291767 -0.058218354 3 1 0.001750428 0.001025477 -0.002380574 4 1 0.004006969 -0.000246611 -0.028535562 5 6 0.042630032 0.044197377 -0.033222346 6 1 0.002034008 -0.000208480 -0.002918016 7 6 -0.022070480 -0.022362420 -0.018876531 8 1 -0.001385595 -0.000693950 0.002656913 9 1 -0.000512575 0.001262984 0.003691557 10 1 -0.006287330 -0.010418654 -0.044244417 11 6 0.106395986 -0.006200752 0.017369196 12 6 -0.096304321 -0.024189799 -0.000312333 13 1 -0.060238709 -0.016181502 0.055311338 14 1 -0.062947660 0.006197257 0.020239227 15 1 0.061672969 0.016534749 0.017342472 16 1 0.063840507 -0.005291113 0.062236481 ------------------------------------------------------------------- Cartesian Forces: Max 0.106395986 RMS 0.036918971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089460068 RMS 0.024757053 Search for a saddle point. Step number 2 out of a maximum of 87 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 --- -0.27349 -0.02594 -0.00103 0.00653 0.01037 Eigenvalues --- 0.01149 0.01493 0.01747 0.01946 0.02084 Eigenvalues --- 0.02870 0.03197 0.03438 0.03904 0.05407 Eigenvalues --- 0.07466 0.08817 0.09647 0.09932 0.10620 Eigenvalues --- 0.10842 0.12493 0.12568 0.14015 0.15818 Eigenvalues --- 0.17126 0.19286 0.26766 0.27936 0.28983 Eigenvalues --- 0.29947 0.32302 0.35020 0.35295 0.35785 Eigenvalues --- 0.36830 0.37366 0.39687 0.46744 0.51296 Eigenvalues --- 0.78550 0.84324 Eigenvectors required to have negative eigenvalues: R13 D27 D31 D13 A24 1 -0.30224 -0.22750 -0.22123 -0.22046 0.21993 D6 R6 A28 R4 R1 1 -0.21820 0.21810 0.21702 0.20170 -0.18178 RFO step: Lambda0=4.628114923D-03 Lambda=-1.46341667D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.06277768 RMS(Int)= 0.00323292 Iteration 2 RMS(Cart)= 0.00343216 RMS(Int)= 0.00038203 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00038198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56572 0.04668 0.00000 0.03293 0.03293 2.59864 R2 2.07415 0.00160 0.00000 0.00128 0.00128 2.07543 R3 2.08248 0.00556 0.00000 0.00473 0.00473 2.08722 R4 2.70600 -0.01209 0.00000 -0.02834 -0.02854 2.67746 R5 2.08216 0.00018 0.00000 -0.00323 -0.00323 2.07893 R6 3.41916 0.08946 0.00000 0.07605 0.07645 3.49562 R7 2.54765 0.05154 0.00000 0.02013 0.01959 2.56724 R8 2.08714 -0.00038 0.00000 -0.00110 -0.00110 2.08603 R9 2.07037 0.00020 0.00000 -0.00111 -0.00111 2.06926 R10 2.09219 0.02341 0.00000 0.00092 0.00053 2.09271 R11 3.15743 0.06570 0.00000 0.11236 0.11191 3.26934 R12 3.36682 0.02112 0.00000 -0.04720 -0.04709 3.31972 R13 2.84621 0.01749 0.00000 -0.01651 -0.01622 2.82999 R14 2.09907 -0.00893 0.00000 -0.00949 -0.00949 2.08959 R15 2.09325 -0.02160 0.00000 -0.00727 -0.00694 2.08631 R16 2.10275 -0.01075 0.00000 -0.00595 -0.00595 2.09680 R17 2.07988 0.01014 0.00000 -0.01441 -0.01397 2.06591 A1 2.12892 -0.00291 0.00000 -0.00698 -0.00745 2.12147 A2 2.12926 0.00270 0.00000 -0.00136 -0.00183 2.12743 A3 2.01937 -0.00150 0.00000 0.00277 0.00230 2.02167 A4 2.13118 -0.00551 0.00000 -0.03135 -0.03123 2.09995 A5 2.12453 0.00042 0.00000 0.00985 0.00982 2.13435 A6 1.33742 0.01160 0.00000 0.00354 0.00395 1.34136 A7 2.02748 0.00508 0.00000 0.02151 0.02141 2.04888 A8 1.71937 0.00804 0.00000 0.01760 0.01785 1.73722 A9 1.66833 -0.00861 0.00000 -0.02569 -0.02574 1.64258 A10 2.16605 -0.00739 0.00000 -0.01435 -0.01489 2.15115 A11 2.01503 0.00508 0.00000 0.01610 0.01636 2.03139 A12 2.10208 0.00232 0.00000 -0.00170 -0.00144 2.10064 A13 2.14413 -0.00028 0.00000 -0.00567 -0.00535 2.13878 A14 2.13882 0.00013 0.00000 0.00024 -0.00058 2.13824 A15 1.99928 0.00004 0.00000 0.00621 0.00654 2.00583 A16 1.61324 0.02414 0.00000 0.01478 0.01538 1.62862 A17 2.21931 0.00359 0.00000 0.01264 0.01130 2.23061 A18 1.79416 -0.02216 0.00000 -0.01550 -0.01544 1.77872 A19 1.77054 0.01916 0.00000 -0.02719 -0.02656 1.74398 A20 1.63603 0.02290 0.00000 0.06384 0.06385 1.69989 A21 1.62175 0.04403 0.00000 0.05726 0.05716 1.67891 A22 1.62186 0.05411 0.00000 0.05350 0.05307 1.67493 A23 1.59822 0.02320 0.00000 0.04651 0.04738 1.64560 A24 1.82024 -0.00836 0.00000 -0.07266 -0.07139 1.74884 A25 3.25778 0.06692 0.00000 0.12111 0.12102 3.37880 A26 3.22008 0.07731 0.00000 0.10001 0.10045 3.32053 A27 3.14562 -0.02056 0.00000 0.07314 0.07344 3.21905 A28 3.05594 0.00416 0.00000 -0.11538 -0.11549 2.94045 D1 3.10560 -0.01245 0.00000 -0.02120 -0.02111 3.08449 D2 -0.03482 0.00240 0.00000 -0.02224 -0.02224 -0.05706 D3 -1.57632 0.00561 0.00000 0.00898 0.00895 -1.56737 D4 0.08284 0.00559 0.00000 0.03709 0.03714 0.11998 D5 -3.05757 0.02044 0.00000 0.03606 0.03601 -3.02156 D6 1.68411 0.02365 0.00000 0.06728 0.06720 1.75131 D7 0.23894 0.01996 0.00000 -0.01190 -0.01193 0.22702 D8 -2.89510 0.01858 0.00000 -0.01877 -0.01899 -2.91409 D9 -2.90376 0.00588 0.00000 -0.01092 -0.01086 -2.91462 D10 0.24538 0.00451 0.00000 -0.01779 -0.01792 0.22746 D11 -1.14868 0.00155 0.00000 -0.02569 -0.02537 -1.17405 D12 2.00046 0.00017 0.00000 -0.03256 -0.03243 1.96803 D13 -0.56934 -0.00066 0.00000 0.05225 0.05238 -0.51696 D14 1.54459 -0.00746 0.00000 0.01682 0.01723 1.56182 D15 -2.68681 -0.00262 0.00000 0.03661 0.03668 -2.65013 D16 -3.14088 0.01064 0.00000 -0.00436 -0.00471 3.13759 D17 0.05021 0.01351 0.00000 -0.02479 -0.02491 0.02530 D18 -0.00720 0.01209 0.00000 0.00291 0.00269 -0.00451 D19 -3.09929 0.01496 0.00000 -0.01752 -0.01751 -3.11680 D20 1.18758 0.00607 0.00000 0.02145 0.02074 1.20832 D21 1.44346 0.02046 0.00000 0.01546 0.01536 1.45882 D22 -1.90830 0.00873 0.00000 0.00288 0.00226 -1.90603 D23 -1.65242 0.02312 0.00000 -0.00311 -0.00311 -1.65553 D24 -1.91009 0.02353 0.00000 0.05740 0.05744 -1.85265 D25 -0.22486 0.04733 0.00000 0.11408 0.11431 -0.11055 D26 -1.36120 -0.00624 0.00000 -0.11394 -0.11380 -1.47500 D27 1.86604 -0.01040 0.00000 0.00145 0.00169 1.86773 D28 3.13066 -0.02907 0.00000 -0.09984 -0.09971 3.03095 D29 0.07472 -0.03323 0.00000 0.01554 0.01578 0.09050 D30 -0.01495 -0.00850 0.00000 -0.17298 -0.17315 -0.18810 D31 -3.07089 -0.01267 0.00000 -0.05760 -0.05766 -3.12855 D32 -1.54101 -0.00976 0.00000 -0.02562 -0.02643 -1.56744 Item Value Threshold Converged? Maximum Force 0.089460 0.000450 NO RMS Force 0.024757 0.000300 NO Maximum Displacement 0.250479 0.001800 NO RMS Displacement 0.063900 0.001200 NO Predicted change in Energy=-5.087090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181267 -0.234855 0.299781 2 6 0 -1.866490 0.953343 0.398125 3 1 0 -0.084972 -0.272220 0.354002 4 1 0 -1.680593 -1.173370 0.000116 5 6 0 -3.275905 0.980099 0.255646 6 1 0 -1.358630 1.910705 0.587340 7 6 0 -4.047996 -0.137518 0.275752 8 1 0 -3.736877 1.974332 0.123126 9 1 0 -5.137157 -0.103031 0.168176 10 1 0 -3.626003 -1.149799 0.429300 11 6 0 -3.218942 -0.838828 2.081787 12 6 0 -1.730109 -0.693516 2.011345 13 1 0 -3.464488 0.237799 2.139153 14 1 0 -3.237920 -1.935045 1.952079 15 1 0 -1.505146 -1.778076 2.076826 16 1 0 -1.746832 0.389976 2.155981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375143 0.000000 3 H 1.098271 2.162813 0.000000 4 H 1.104507 2.171607 1.866364 0.000000 5 C 2.421894 1.416851 3.429290 2.692163 0.000000 6 H 2.171999 1.100121 2.538073 3.155948 2.156848 7 C 2.868482 2.442113 3.966085 2.598761 1.358527 8 H 3.382729 2.148578 4.293799 3.761842 1.103882 9 H 3.960273 3.444715 5.058432 3.622389 2.155245 10 H 2.613548 2.742274 3.648934 1.992329 2.165454 11 C 2.773527 2.806372 3.623266 2.609941 2.578087 12 C 1.855007 2.309378 2.372920 2.068273 2.876274 13 H 2.969813 2.469166 3.855906 3.122364 2.033266 14 H 3.138560 3.555050 3.906395 2.610666 3.373039 15 H 2.375777 3.226339 2.693069 2.170064 3.749642 16 H 2.038567 1.849800 2.539175 2.663868 2.509499 6 7 8 9 10 6 H 0.000000 7 C 3.394848 0.000000 8 H 2.423964 2.140093 0.000000 9 H 4.302104 1.095004 2.505643 0.000000 10 H 3.812170 1.107415 3.141055 1.856744 0.000000 11 C 3.640613 2.107351 3.466767 2.807642 1.730062 12 C 2.991280 2.948562 3.835349 3.918408 2.511070 13 H 3.105056 1.988368 2.674716 2.607439 2.207966 14 H 4.492665 2.587934 4.344796 3.185230 1.756723 15 H 3.980847 3.521560 4.783109 4.431730 2.758099 16 H 2.218999 3.018090 3.256219 3.960900 2.980540 11 12 13 14 15 11 C 0.000000 12 C 1.497566 0.000000 13 H 1.105762 1.972753 0.000000 14 H 1.104028 1.954073 2.192620 0.000000 15 H 1.954306 1.109579 2.811879 1.744336 0.000000 16 H 1.919003 1.093231 1.724466 2.769592 2.182917 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 1.039157 -0.908895 0.626500 2 6 0 0.059924 -1.282702 -0.263662 3 1 0 2.019291 -1.404101 0.644028 4 1 0 0.834187 -0.217554 1.463142 5 6 0 -1.218508 -0.673610 -0.217988 6 1 0 0.226245 -2.053456 -1.030827 7 6 0 -1.481756 0.453283 0.493634 8 1 0 -2.017236 -1.165066 -0.800278 9 1 0 -2.473702 0.916419 0.517794 10 1 0 -0.702820 0.988028 1.071280 11 6 0 0.127015 1.521541 -0.349936 12 6 0 1.337159 0.639354 -0.350827 13 1 0 -0.447160 0.976333 -1.121803 14 1 0 0.453752 2.171142 0.480809 15 1 0 1.940107 1.269971 0.334697 16 1 0 0.989399 0.024459 -1.185165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6957873 4.2024937 2.7036445 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0324982594 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996951 -0.000093 0.004999 0.077872 Ang= -8.95 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) = 0.303516750207 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0142 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 0.006478172 -0.035895734 0.025320245 2 6 -0.034328433 0.046348749 -0.059694544 3 1 0.001885463 0.001441678 -0.004015776 4 1 0.005218548 0.001598865 -0.027595828 5 6 0.029316225 0.032439553 -0.024861807 6 1 0.002615672 -0.000830549 -0.002663063 7 6 -0.014025663 -0.015966436 -0.011714282 8 1 -0.001625468 -0.000761010 0.003075953 9 1 -0.000399350 0.001025052 0.003851714 10 1 -0.007237770 -0.005819377 -0.041265781 11 6 0.096660827 0.003253962 0.000180929 12 6 -0.084972964 -0.028090318 -0.003159016 13 1 -0.051099295 -0.020952868 0.045487513 14 1 -0.054033689 0.002909366 0.020876920 15 1 0.049774446 0.019004595 0.017361077 16 1 0.055773278 0.000294472 0.058815746 ------------------------------------------------------------------- Cartesian Forces: Max 0.096660827 RMS 0.032336991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072448534 RMS 0.020064392 Search for a saddle point. Step number 3 out of a maximum of 87 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 --- -0.27281 -0.02173 -0.00127 0.00641 0.01031 Eigenvalues --- 0.01176 0.01499 0.01751 0.01940 0.02074 Eigenvalues --- 0.02716 0.03178 0.03401 0.03928 0.05570 Eigenvalues --- 0.07889 0.08827 0.09728 0.09956 0.10643 Eigenvalues --- 0.10983 0.12515 0.12599 0.14129 0.15796 Eigenvalues --- 0.17112 0.19450 0.26833 0.27947 0.29037 Eigenvalues --- 0.29943 0.32287 0.35026 0.35285 0.35783 Eigenvalues --- 0.36815 0.37364 0.39528 0.46790 0.51332 Eigenvalues --- 0.78560 0.84360 Eigenvectors required to have negative eigenvalues: R13 D27 D31 D6 R6 1 -0.30448 -0.22782 -0.22325 -0.21847 0.21835 D13 A28 A24 R4 R1 1 -0.21814 0.21460 0.21447 0.20096 -0.18207 RFO step: Lambda0=2.356053175D-03 Lambda=-1.18717134D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.05285243 RMS(Int)= 0.00285899 Iteration 2 RMS(Cart)= 0.00281589 RMS(Int)= 0.00040419 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00040414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59864 0.03561 0.00000 0.02683 0.02683 2.62547 R2 2.07543 0.00163 0.00000 0.00255 0.00255 2.07798 R3 2.08722 0.00377 0.00000 0.00385 0.00385 2.09106 R4 2.67746 -0.00675 0.00000 -0.01878 -0.01883 2.65863 R5 2.07893 0.00003 0.00000 -0.00075 -0.00075 2.07818 R6 3.49562 0.07245 0.00000 0.10066 0.10119 3.59680 R7 2.56724 0.03769 0.00000 0.01497 0.01451 2.58175 R8 2.08603 -0.00038 0.00000 -0.00054 -0.00054 2.08550 R9 2.06926 0.00005 0.00000 -0.00019 -0.00019 2.06906 R10 2.09271 0.01625 0.00000 -0.00162 -0.00206 2.09065 R11 3.26934 0.05225 0.00000 0.10353 0.10303 3.37238 R12 3.31972 0.01880 0.00000 -0.04594 -0.04609 3.27364 R13 2.82999 0.00978 0.00000 -0.02715 -0.02695 2.80304 R14 2.08959 -0.00669 0.00000 -0.00848 -0.00848 2.08111 R15 2.08631 -0.01655 0.00000 -0.00319 -0.00264 2.08367 R16 2.09680 -0.00746 0.00000 -0.00224 -0.00224 2.09456 R17 2.06591 0.01097 0.00000 0.00155 0.00194 2.06785 A1 2.12147 -0.00329 0.00000 -0.01208 -0.01310 2.10837 A2 2.12743 0.00179 0.00000 -0.00130 -0.00232 2.12511 A3 2.02167 -0.00118 0.00000 0.00102 -0.00003 2.02164 A4 2.09995 -0.00298 0.00000 0.00176 0.00186 2.10181 A5 2.13435 -0.00154 0.00000 -0.00887 -0.00903 2.12533 A6 1.34136 0.00604 0.00000 -0.02507 -0.02528 1.31608 A7 2.04888 0.00451 0.00000 0.00711 0.00692 2.05580 A8 1.73722 0.00714 0.00000 0.01011 0.01033 1.74755 A9 1.64258 -0.00683 0.00000 -0.00669 -0.00675 1.63583 A10 2.15115 -0.00610 0.00000 -0.00364 -0.00420 2.14696 A11 2.03139 0.00475 0.00000 0.00959 0.00986 2.04125 A12 2.10064 0.00135 0.00000 -0.00595 -0.00568 2.09496 A13 2.13878 -0.00060 0.00000 -0.00836 -0.00795 2.13083 A14 2.13824 0.00046 0.00000 0.00639 0.00539 2.14364 A15 2.00583 0.00013 0.00000 0.00246 0.00287 2.00870 A16 1.62862 0.01908 0.00000 0.01395 0.01393 1.64255 A17 2.23061 0.00151 0.00000 0.01170 0.01022 2.24082 A18 1.77872 -0.01525 0.00000 0.00402 0.00355 1.78227 A19 1.74398 0.01585 0.00000 -0.03521 -0.03538 1.70859 A20 1.69989 0.02150 0.00000 0.06440 0.06443 1.76432 A21 1.67891 0.03704 0.00000 0.05952 0.05959 1.73850 A22 1.67493 0.04395 0.00000 0.05086 0.05056 1.72549 A23 1.64560 0.02022 0.00000 0.04406 0.04465 1.69025 A24 1.74884 -0.01039 0.00000 -0.06972 -0.06883 1.68001 A25 3.37880 0.05854 0.00000 0.12392 0.12402 3.50282 A26 3.32053 0.06417 0.00000 0.09492 0.09521 3.41575 A27 3.21905 -0.01609 0.00000 0.07530 0.07525 3.29430 A28 2.94045 -0.00171 0.00000 -0.11791 -0.11787 2.82258 D1 3.08449 -0.00942 0.00000 -0.00914 -0.00917 3.07532 D2 -0.05706 -0.00095 0.00000 -0.03388 -0.03373 -0.09079 D3 -1.56737 0.00302 0.00000 -0.01195 -0.01186 -1.57923 D4 0.11998 0.00942 0.00000 0.07679 0.07663 0.19661 D5 -3.02156 0.01789 0.00000 0.05205 0.05206 -2.96950 D6 1.75131 0.02186 0.00000 0.07399 0.07393 1.82525 D7 0.22702 0.01205 0.00000 -0.03703 -0.03693 0.19008 D8 -2.91409 0.01041 0.00000 -0.04445 -0.04453 -2.95862 D9 -2.91462 0.00399 0.00000 -0.01348 -0.01333 -2.92795 D10 0.22746 0.00235 0.00000 -0.02089 -0.02093 0.20653 D11 -1.17405 0.00122 0.00000 -0.01376 -0.01353 -1.18758 D12 1.96803 -0.00042 0.00000 -0.02118 -0.02114 1.94690 D13 -0.51696 -0.00254 0.00000 0.01403 0.01428 -0.50268 D14 1.56182 -0.00647 0.00000 0.01252 0.01273 1.57455 D15 -2.65013 -0.00216 0.00000 0.02005 0.02006 -2.63007 D16 3.13759 0.00670 0.00000 -0.01416 -0.01452 3.12307 D17 0.02530 0.00744 0.00000 -0.03562 -0.03560 -0.01030 D18 -0.00451 0.00840 0.00000 -0.00646 -0.00669 -0.01120 D19 -3.11680 0.00914 0.00000 -0.02792 -0.02777 3.13861 D20 1.20832 0.00437 0.00000 0.01659 0.01600 1.22433 D21 1.45882 0.01789 0.00000 0.00649 0.00601 1.46483 D22 -1.90603 0.00507 0.00000 -0.00318 -0.00354 -1.90958 D23 -1.65553 0.01859 0.00000 -0.01328 -0.01353 -1.66907 D24 -1.85265 0.01880 0.00000 0.06353 0.06377 -1.78888 D25 -0.11055 0.04186 0.00000 0.12303 0.12285 0.01230 D26 -1.47500 -0.00649 0.00000 -0.11395 -0.11395 -1.58895 D27 1.86773 -0.00478 0.00000 0.00396 0.00393 1.87166 D28 3.03095 -0.02545 0.00000 -0.09377 -0.09382 2.93713 D29 0.09050 -0.02375 0.00000 0.02414 0.02405 0.11455 D30 -0.18810 -0.00936 0.00000 -0.16907 -0.16907 -0.35717 D31 -3.12855 -0.00766 0.00000 -0.05116 -0.05120 3.10344 D32 -1.56744 -0.00832 0.00000 -0.02459 -0.02550 -1.59294 Item Value Threshold Converged? Maximum Force 0.072449 0.000450 NO RMS Force 0.020064 0.000300 NO Maximum Displacement 0.213444 0.001800 NO RMS Displacement 0.053504 0.001200 NO Predicted change in Energy=-4.326186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200205 -0.263714 0.329571 2 6 0 -1.871608 0.951735 0.376123 3 1 0 -0.102207 -0.302546 0.374910 4 1 0 -1.702559 -1.194527 0.004509 5 6 0 -3.270876 0.998477 0.237603 6 1 0 -1.340974 1.900348 0.543337 7 6 0 -4.059697 -0.116525 0.269942 8 1 0 -3.727411 1.994376 0.104590 9 1 0 -5.149282 -0.061024 0.177570 10 1 0 -3.651107 -1.136616 0.398101 11 6 0 -3.189448 -0.876365 2.102180 12 6 0 -1.724712 -0.666228 1.999319 13 1 0 -3.545985 0.161114 2.198745 14 1 0 -3.237752 -1.952984 1.869040 15 1 0 -1.392196 -1.715782 2.127421 16 1 0 -1.733309 0.410253 2.195572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389340 0.000000 3 H 1.099619 2.168871 0.000000 4 H 1.106542 2.184746 1.869212 0.000000 5 C 2.426781 1.406884 3.428116 2.706144 0.000000 6 H 2.179146 1.099727 2.532914 3.162171 2.152061 7 C 2.863898 2.437250 3.963249 2.605502 1.366204 8 H 3.396521 2.145888 4.300119 3.778775 1.103599 9 H 3.957196 3.436314 5.056703 3.632448 2.157442 10 H 2.602610 2.743777 3.645669 1.988746 2.174617 11 C 2.733967 2.838649 3.583824 2.590809 2.645432 12 C 1.795879 2.296551 2.324542 2.063699 2.874979 13 H 3.029352 2.598186 3.924407 3.170277 2.150102 14 H 3.061894 3.540133 3.845519 2.531512 3.372508 15 H 2.318970 3.226844 2.594726 2.207891 3.803689 16 H 2.054359 1.903345 2.546250 2.716067 2.558078 6 7 8 9 10 6 H 0.000000 7 C 3.396170 0.000000 8 H 2.428255 2.143282 0.000000 9 H 4.299299 1.094901 2.500342 0.000000 10 H 3.818502 1.106325 3.145644 1.857433 0.000000 11 C 3.681981 2.166053 3.538492 2.865284 1.784586 12 C 2.975642 2.957206 3.831398 3.925903 2.548757 13 H 3.259967 2.015257 2.789130 2.589411 2.222042 14 H 4.494822 2.570076 4.351402 3.177189 1.732335 15 H 3.948207 3.622625 4.828079 4.544869 2.903216 16 H 2.259245 3.065555 3.295162 3.995411 3.049862 11 12 13 14 15 11 C 0.000000 12 C 1.483304 0.000000 13 H 1.101275 2.010299 0.000000 14 H 1.102631 1.990478 2.161741 0.000000 15 H 1.983778 1.108396 2.857732 1.878590 0.000000 16 H 1.945367 1.094258 1.829721 2.820437 2.154304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966231 -0.946142 0.626427 2 6 0 -0.057554 -1.290573 -0.247355 3 1 0 1.900495 -1.525345 0.655377 4 1 0 0.799713 -0.256923 1.475948 5 6 0 -1.279738 -0.594166 -0.222690 6 1 0 0.061041 -2.091871 -0.991167 7 6 0 -1.461845 0.565144 0.476846 8 1 0 -2.111152 -1.021918 -0.808957 9 1 0 -2.415002 1.103915 0.471753 10 1 0 -0.661907 1.032686 1.081378 11 6 0 0.301042 1.523857 -0.338561 12 6 0 1.375161 0.501028 -0.355234 13 1 0 -0.372290 1.136628 -1.119256 14 1 0 0.603028 2.093319 0.556041 15 1 0 2.124639 1.030284 0.266628 16 1 0 1.011649 -0.055659 -1.224348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7278885 4.1432884 2.6832307 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7300120559 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999132 0.001711 0.002461 0.041554 Ang= 4.78 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) = 0.261018434890 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0122 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 -0.002092581 -0.031768233 0.035395513 2 6 -0.026811700 0.038653034 -0.057161170 3 1 0.001881429 0.001505857 -0.005004547 4 1 0.005923606 0.002509965 -0.027437186 5 6 0.022582112 0.022005921 -0.019211776 6 1 0.002721711 -0.001074543 -0.002532197 7 6 -0.007881004 -0.011652329 -0.005293577 8 1 -0.001519382 -0.000618645 0.003170567 9 1 -0.000259131 0.000759309 0.003907961 10 1 -0.007464947 -0.002496362 -0.038677217 11 6 0.080335512 0.008617666 -0.014067724 12 6 -0.067441850 -0.025341286 -0.004135504 13 1 -0.042008139 -0.022232876 0.037563361 14 1 -0.044454821 0.001077508 0.022460083 15 1 0.038820925 0.019295054 0.016515218 16 1 0.047668260 0.000759961 0.054508196 ------------------------------------------------------------------- Cartesian Forces: Max 0.080335512 RMS 0.027855326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058943993 RMS 0.016242614 Search for a saddle point. Step number 4 out of a maximum of 87 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 --- -0.27270 -0.01619 -0.00035 0.00844 0.01049 Eigenvalues --- 0.01175 0.01498 0.01801 0.02010 0.02117 Eigenvalues --- 0.03063 0.03242 0.03377 0.04048 0.05586 Eigenvalues --- 0.07887 0.08838 0.09693 0.09942 0.10636 Eigenvalues --- 0.10953 0.12515 0.12568 0.14125 0.15783 Eigenvalues --- 0.17103 0.19320 0.26685 0.27945 0.29072 Eigenvalues --- 0.29938 0.32264 0.35029 0.35269 0.35782 Eigenvalues --- 0.36794 0.37357 0.39371 0.46770 0.51324 Eigenvalues --- 0.78543 0.84349 Eigenvectors required to have negative eigenvalues: R13 D27 A28 D6 D31 1 -0.30016 -0.22826 0.22564 -0.22503 -0.21876 D13 A24 R6 R4 R1 1 -0.21800 0.21672 0.21052 0.20183 -0.18241 RFO step: Lambda0=2.990293494D-04 Lambda=-9.60643633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04629717 RMS(Int)= 0.00206781 Iteration 2 RMS(Cart)= 0.00163502 RMS(Int)= 0.00060464 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00060462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 0.02694 0.00000 0.01829 0.01829 2.64376 R2 2.07798 0.00162 0.00000 0.00271 0.00271 2.08069 R3 2.09106 0.00326 0.00000 0.00616 0.00616 2.09722 R4 2.65863 -0.00653 0.00000 -0.00071 -0.00061 2.65802 R5 2.07818 0.00000 0.00000 -0.00317 -0.00317 2.07501 R6 3.59680 0.05894 0.00000 0.13580 0.13628 3.73309 R7 2.58175 0.02734 0.00000 0.00020 -0.00005 2.58170 R8 2.08550 -0.00031 0.00000 -0.00021 -0.00021 2.08529 R9 2.06906 -0.00003 0.00000 -0.00254 -0.00254 2.06652 R10 2.09065 0.01059 0.00000 0.01796 0.01759 2.10824 R11 3.37238 0.04010 0.00000 0.04847 0.04781 3.42019 R12 3.27364 0.01677 0.00000 0.07078 0.07105 3.34469 R13 2.80304 0.00708 0.00000 -0.03171 -0.03166 2.77138 R14 2.08111 -0.00405 0.00000 -0.00889 -0.00889 2.07222 R15 2.08367 -0.01254 0.00000 -0.01399 -0.01392 2.06975 R16 2.09456 -0.00472 0.00000 0.00176 0.00176 2.09632 R17 2.06785 0.00797 0.00000 0.00067 0.00089 2.06874 A1 2.10837 -0.00303 0.00000 -0.00791 -0.01033 2.09804 A2 2.12511 -0.00076 0.00000 -0.02716 -0.02957 2.09554 A3 2.02164 -0.00046 0.00000 0.00718 0.00459 2.02622 A4 2.10181 -0.00524 0.00000 -0.01552 -0.01508 2.08672 A5 2.12533 0.00021 0.00000 0.00506 0.00442 2.12975 A6 1.31608 0.00285 0.00000 -0.03915 -0.03876 1.27733 A7 2.05580 0.00513 0.00000 0.00998 0.00994 2.06574 A8 1.74755 0.00684 0.00000 0.04364 0.04361 1.79116 A9 1.63583 -0.00633 0.00000 -0.02438 -0.02439 1.61144 A10 2.14696 -0.00540 0.00000 -0.00529 -0.00569 2.14127 A11 2.04125 0.00428 0.00000 0.00144 0.00157 2.04282 A12 2.09496 0.00111 0.00000 0.00396 0.00409 2.09905 A13 2.13083 -0.00080 0.00000 0.01601 0.01610 2.14693 A14 2.14364 0.00087 0.00000 -0.00946 -0.01061 2.13303 A15 2.00870 -0.00007 0.00000 -0.00687 -0.00674 2.00196 A16 1.64255 0.01287 0.00000 0.07318 0.07262 1.71517 A17 2.24082 -0.00150 0.00000 0.04904 0.04855 2.28937 A18 1.78227 -0.01033 0.00000 -0.00243 -0.00239 1.77987 A19 1.70859 0.01236 0.00000 -0.06485 -0.06427 1.64432 A20 1.76432 0.01977 0.00000 0.06780 0.06763 1.83195 A21 1.73850 0.02986 0.00000 0.06013 0.06023 1.79873 A22 1.72549 0.03415 0.00000 0.04190 0.04189 1.76738 A23 1.69025 0.01787 0.00000 0.02441 0.02444 1.71469 A24 1.68001 -0.01043 0.00000 -0.07335 -0.07209 1.60792 A25 3.50282 0.04962 0.00000 0.12793 0.12786 3.63068 A26 3.41575 0.05202 0.00000 0.06631 0.06632 3.48207 A27 3.29430 -0.01331 0.00000 0.02330 0.02362 3.31791 A28 2.82258 -0.00565 0.00000 -0.08098 -0.08101 2.74157 D1 3.07532 -0.00833 0.00000 -0.03117 -0.03120 3.04412 D2 -0.09079 -0.00337 0.00000 -0.05495 -0.05483 -0.14562 D3 -1.57923 0.00257 0.00000 0.00148 0.00221 -1.57701 D4 0.19661 0.01127 0.00000 0.09594 0.09536 0.29197 D5 -2.96950 0.01623 0.00000 0.07215 0.07172 -2.89778 D6 1.82525 0.02217 0.00000 0.12858 0.12877 1.95402 D7 0.19008 0.00678 0.00000 -0.02666 -0.02683 0.16325 D8 -2.95862 0.00552 0.00000 -0.00891 -0.00909 -2.96771 D9 -2.92795 0.00207 0.00000 -0.00375 -0.00400 -2.93195 D10 0.20653 0.00082 0.00000 0.01400 0.01374 0.22027 D11 -1.18758 -0.00003 0.00000 -0.00472 -0.00454 -1.19213 D12 1.94690 -0.00128 0.00000 0.01303 0.01320 1.96010 D13 -0.50268 0.00075 0.00000 0.01421 0.01494 -0.48774 D14 1.57455 -0.00587 0.00000 -0.01287 -0.01299 1.56156 D15 -2.63007 -0.00092 0.00000 -0.00086 -0.00147 -2.63154 D16 3.12307 0.00440 0.00000 -0.00183 -0.00212 3.12095 D17 -0.01030 0.00380 0.00000 0.04662 0.04669 0.03639 D18 -0.01120 0.00567 0.00000 -0.02009 -0.02041 -0.03161 D19 3.13861 0.00508 0.00000 0.02835 0.02840 -3.11617 D20 1.22433 0.00381 0.00000 -0.05777 -0.05797 1.16635 D21 1.46483 0.01548 0.00000 -0.03044 -0.03036 1.43448 D22 -1.90958 0.00326 0.00000 -0.01255 -0.01302 -1.92260 D23 -1.66907 0.01493 0.00000 0.01477 0.01459 -1.65448 D24 -1.78888 0.01448 0.00000 0.03811 0.03847 -1.75041 D25 0.01230 0.03619 0.00000 0.09180 0.09218 0.10448 D26 -1.58895 -0.00661 0.00000 -0.03629 -0.03622 -1.62517 D27 1.87166 -0.00096 0.00000 0.04470 0.04479 1.91645 D28 2.93713 -0.02217 0.00000 0.01510 0.01524 2.95237 D29 0.11455 -0.01652 0.00000 0.09608 0.09626 0.21081 D30 -0.35717 -0.00886 0.00000 -0.00820 -0.00837 -0.36554 D31 3.10344 -0.00321 0.00000 0.07278 0.07264 -3.10711 D32 -1.59294 -0.00493 0.00000 -0.01191 -0.01274 -1.60568 Item Value Threshold Converged? Maximum Force 0.058944 0.000450 NO RMS Force 0.016243 0.000300 NO Maximum Displacement 0.168664 0.001800 NO RMS Displacement 0.046168 0.001200 NO Predicted change in Energy=-3.345967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236876 -0.282429 0.365615 2 6 0 -1.881655 0.959107 0.375275 3 1 0 -0.137635 -0.336078 0.398892 4 1 0 -1.757240 -1.176065 -0.037247 5 6 0 -3.277685 1.017285 0.213618 6 1 0 -1.337354 1.896578 0.550192 7 6 0 -4.069434 -0.095940 0.231002 8 1 0 -3.723665 2.014610 0.058287 9 1 0 -5.157041 -0.055195 0.124630 10 1 0 -3.656293 -1.116846 0.409052 11 6 0 -3.143081 -0.893530 2.130224 12 6 0 -1.702052 -0.659795 1.990297 13 1 0 -3.584977 0.106307 2.216966 14 1 0 -3.243261 -1.961453 1.908620 15 1 0 -1.302943 -1.687569 2.112757 16 1 0 -1.688132 0.401008 2.260356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399016 0.000000 3 H 1.101052 2.172480 0.000000 4 H 1.109803 2.178214 1.875878 0.000000 5 C 2.424307 1.406562 3.424300 2.680573 0.000000 6 H 2.189117 1.098048 2.539088 3.156346 2.156692 7 C 2.841880 2.433170 3.942701 2.566100 1.366177 8 H 3.399259 2.146525 4.301321 3.749181 1.103486 9 H 3.934133 3.437991 5.034734 3.583462 2.165667 10 H 2.559633 2.731312 3.604255 1.951690 2.176248 11 C 2.668502 2.846630 3.512971 2.588109 2.709743 12 C 1.731584 2.293774 2.254942 2.092969 2.907199 13 H 3.015327 2.649604 3.922406 3.172788 2.222097 14 H 3.037362 3.568584 3.816547 2.571282 3.427404 15 H 2.243053 3.218486 2.474228 2.256223 3.850009 16 H 2.064161 1.975464 2.532269 2.787637 2.663759 6 7 8 9 10 6 H 0.000000 7 C 3.396508 0.000000 8 H 2.439341 2.145648 0.000000 9 H 4.310514 1.093556 2.518543 0.000000 10 H 3.805013 1.115632 3.151760 1.860173 0.000000 11 C 3.679925 2.258611 3.617634 2.963317 1.809886 12 C 2.956678 3.002923 3.869370 3.972808 2.555052 13 H 3.321899 2.054180 2.884571 2.622087 2.183974 14 H 4.512451 2.641421 4.411757 3.237128 1.769933 15 H 3.910103 3.705099 4.877179 4.633721 2.960843 16 H 2.298790 3.167938 3.405321 4.099119 3.099172 11 12 13 14 15 11 C 0.000000 12 C 1.466552 0.000000 13 H 1.096572 2.045409 0.000000 14 H 1.095265 2.018987 2.118368 0.000000 15 H 2.004224 1.109326 2.904571 1.970157 0.000000 16 H 1.951830 1.094727 1.920092 2.850152 2.128923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844913 -0.987616 0.632828 2 6 0 -0.205823 -1.274327 -0.245236 3 1 0 1.711164 -1.663963 0.699758 4 1 0 0.674177 -0.325149 1.506699 5 6 0 -1.357905 -0.467460 -0.235673 6 1 0 -0.145180 -2.088223 -0.979814 7 6 0 -1.432588 0.703738 0.463724 8 1 0 -2.225104 -0.824132 -0.817423 9 1 0 -2.318770 1.344464 0.459869 10 1 0 -0.568460 1.106620 1.043039 11 6 0 0.529277 1.473820 -0.348301 12 6 0 1.438152 0.322985 -0.330903 13 1 0 -0.221403 1.230263 -1.109636 14 1 0 0.840173 2.048036 0.531031 15 1 0 2.268578 0.712134 0.293245 16 1 0 1.088667 -0.166890 -1.245404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8320442 4.0178992 2.6615192 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4788058369 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998412 0.003898 0.008081 0.055613 Ang= 6.46 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) = 0.228688532650 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0107 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 -0.005248829 -0.024890138 0.034713912 2 6 -0.024038395 0.032542309 -0.052482847 3 1 0.002778984 0.001599340 -0.006813210 4 1 0.007961992 0.002833025 -0.022714374 5 6 0.019308610 0.017082318 -0.015947203 6 1 0.002717358 -0.001045985 -0.002333044 7 6 -0.002844469 -0.014772695 0.001211493 8 1 -0.001741261 -0.000626247 0.003229644 9 1 -0.000439289 0.001747614 0.003229865 10 1 -0.009219201 0.002390659 -0.034927093 11 6 0.062673428 0.009367121 -0.019176454 12 6 -0.055882882 -0.023422124 -0.005172817 13 1 -0.034038622 -0.019449653 0.032595362 14 1 -0.037785632 -0.000983684 0.019272121 15 1 0.032102529 0.017354987 0.017116277 16 1 0.043695679 0.000273153 0.048198369 ------------------------------------------------------------------- Cartesian Forces: Max 0.062673428 RMS 0.024033260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050977108 RMS 0.013472990 Search for a saddle point. Step number 5 out of a maximum of 87 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 --- -0.27230 -0.00889 0.00279 0.00830 0.01101 Eigenvalues --- 0.01202 0.01528 0.01884 0.02070 0.02224 Eigenvalues --- 0.02655 0.03263 0.03361 0.04123 0.05661 Eigenvalues --- 0.08040 0.08811 0.09750 0.09951 0.10666 Eigenvalues --- 0.11170 0.12507 0.12706 0.14131 0.15730 Eigenvalues --- 0.17080 0.19168 0.26744 0.27930 0.29048 Eigenvalues --- 0.29955 0.32297 0.35021 0.35268 0.35776 Eigenvalues --- 0.36764 0.37346 0.39169 0.46984 0.51512 Eigenvalues --- 0.78510 0.84351 Eigenvectors required to have negative eigenvalues: R13 D27 D6 A28 D13 1 0.29963 0.23037 0.22963 -0.22750 0.22324 D31 A24 R6 R4 R1 1 0.21996 -0.21344 -0.20775 -0.20137 0.18239 RFO step: Lambda0=9.195449844D-05 Lambda=-8.04841308D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03794274 RMS(Int)= 0.00231017 Iteration 2 RMS(Cart)= 0.00191670 RMS(Int)= 0.00094462 Iteration 3 RMS(Cart)= 0.00000873 RMS(Int)= 0.00094460 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64376 0.02065 0.00000 0.00176 0.00176 2.64551 R2 2.08069 0.00249 0.00000 0.00129 0.00129 2.08198 R3 2.09722 0.00223 0.00000 -0.00127 -0.00127 2.09596 R4 2.65802 -0.00633 0.00000 -0.01217 -0.01226 2.64576 R5 2.07501 0.00008 0.00000 0.00106 0.00106 2.07607 R6 3.73309 0.05098 0.00000 0.08326 0.08405 3.81713 R7 2.58170 0.02191 0.00000 0.00826 0.00784 2.58954 R8 2.08529 -0.00032 0.00000 -0.00131 -0.00131 2.08398 R9 2.06652 0.00019 0.00000 0.00128 0.00128 2.06780 R10 2.10824 0.00352 0.00000 -0.02171 -0.02206 2.08618 R11 3.42019 0.03053 0.00000 0.06275 0.06040 3.48059 R12 3.34469 0.01441 0.00000 0.10155 0.10239 3.44708 R13 2.77138 0.00971 0.00000 -0.04594 -0.04563 2.72575 R14 2.07222 -0.00144 0.00000 0.00736 0.00736 2.07958 R15 2.06975 -0.00670 0.00000 -0.00853 -0.00701 2.06274 R16 2.09632 -0.00264 0.00000 -0.00216 -0.00216 2.09416 R17 2.06874 0.00883 0.00000 0.00270 0.00287 2.07160 A1 2.09804 -0.00435 0.00000 -0.00373 -0.00379 2.09425 A2 2.09554 -0.00064 0.00000 -0.00338 -0.00344 2.09210 A3 2.02622 -0.00120 0.00000 0.00078 0.00072 2.02695 A4 2.08672 -0.00178 0.00000 0.00572 0.00555 2.09227 A5 2.12975 -0.00240 0.00000 -0.01310 -0.01308 2.11667 A6 1.27733 0.00269 0.00000 -0.00383 -0.00397 1.27336 A7 2.06574 0.00431 0.00000 0.00700 0.00711 2.07285 A8 1.79116 0.00361 0.00000 -0.00261 -0.00273 1.78843 A9 1.61144 -0.00450 0.00000 -0.00417 -0.00397 1.60747 A10 2.14127 -0.00287 0.00000 -0.00531 -0.00658 2.13469 A11 2.04282 0.00312 0.00000 0.00993 0.01052 2.05334 A12 2.09905 -0.00024 0.00000 -0.00449 -0.00389 2.09515 A13 2.14693 -0.00295 0.00000 -0.01495 -0.01445 2.13248 A14 2.13303 0.00378 0.00000 0.00525 0.00351 2.13654 A15 2.00196 -0.00077 0.00000 0.01159 0.01212 2.01407 A16 1.71517 0.00654 0.00000 -0.04726 -0.04685 1.66832 A17 2.28937 -0.00394 0.00000 -0.09229 -0.09421 2.19516 A18 1.77987 -0.00586 0.00000 -0.01892 -0.02070 1.75917 A19 1.64432 0.00953 0.00000 0.06944 0.06991 1.71423 A20 1.83195 0.01658 0.00000 0.05447 0.05440 1.88635 A21 1.79873 0.02543 0.00000 0.06444 0.06640 1.86513 A22 1.76738 0.02821 0.00000 0.05454 0.05446 1.82184 A23 1.71469 0.01454 0.00000 0.04064 0.04081 1.75549 A24 1.60792 -0.00755 0.00000 -0.00958 -0.01020 1.59771 A25 3.63068 0.04201 0.00000 0.11890 0.12080 3.75148 A26 3.48207 0.04274 0.00000 0.09519 0.09527 3.57734 A27 3.31791 -0.01083 0.00000 -0.11570 -0.11514 3.20277 A28 2.74157 -0.00758 0.00000 0.01216 0.01263 2.75419 D1 3.04412 -0.00718 0.00000 0.00677 0.00685 3.05097 D2 -0.14562 -0.00387 0.00000 -0.00244 -0.00236 -0.14798 D3 -1.57701 -0.00103 0.00000 0.00018 0.00004 -1.57697 D4 0.29197 0.01132 0.00000 0.02523 0.02530 0.31727 D5 -2.89778 0.01463 0.00000 0.01603 0.01610 -2.88169 D6 1.95402 0.01747 0.00000 0.01865 0.01849 1.97251 D7 0.16325 0.00472 0.00000 -0.00646 -0.00616 0.15709 D8 -2.96771 0.00328 0.00000 -0.01988 -0.02008 -2.98779 D9 -2.93195 0.00171 0.00000 0.00296 0.00337 -2.92858 D10 0.22027 0.00027 0.00000 -0.01046 -0.01055 0.20972 D11 -1.19213 -0.00011 0.00000 -0.00125 -0.00068 -1.19280 D12 1.96010 -0.00155 0.00000 -0.01468 -0.01460 1.94550 D13 -0.48774 -0.00433 0.00000 -0.05877 -0.05884 -0.54659 D14 1.56156 -0.00675 0.00000 -0.05254 -0.05276 1.50880 D15 -2.63154 -0.00290 0.00000 -0.04690 -0.04695 -2.67849 D16 3.12095 0.00307 0.00000 0.00650 0.00552 3.12646 D17 0.03639 0.00182 0.00000 -0.03639 -0.03641 -0.00003 D18 -0.03161 0.00458 0.00000 0.02043 0.01984 -0.01176 D19 -3.11617 0.00333 0.00000 -0.02246 -0.02209 -3.13825 D20 1.16635 0.00375 0.00000 0.05202 0.05334 1.21970 D21 1.43448 0.01304 0.00000 0.11148 0.10789 1.54237 D22 -1.92260 0.00267 0.00000 0.01324 0.01486 -1.90774 D23 -1.65448 0.01197 0.00000 0.07269 0.06940 -1.58508 D24 -1.75041 0.01167 0.00000 -0.03791 -0.03925 -1.78966 D25 0.10448 0.03027 0.00000 0.03249 0.03075 0.13523 D26 -1.62517 -0.00761 0.00000 0.03681 0.03699 -1.58818 D27 1.91645 -0.00002 0.00000 0.02464 0.02436 1.94081 D28 2.95237 -0.02016 0.00000 -0.04514 -0.04518 2.90719 D29 0.21081 -0.01258 0.00000 -0.05730 -0.05781 0.15300 D30 -0.36554 -0.00933 0.00000 0.07057 0.06996 -0.29558 D31 -3.10711 -0.00175 0.00000 0.05840 0.05733 -3.04977 D32 -1.60568 -0.00235 0.00000 0.01793 0.01731 -1.58837 Item Value Threshold Converged? Maximum Force 0.050977 0.000450 NO RMS Force 0.013473 0.000300 NO Maximum Displacement 0.166028 0.001800 NO RMS Displacement 0.038454 0.001200 NO Predicted change in Energy=-2.688521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220105 -0.273782 0.344129 2 6 0 -1.876793 0.962538 0.355191 3 1 0 -0.119463 -0.313044 0.373613 4 1 0 -1.729826 -1.166262 -0.072812 5 6 0 -3.268140 1.014596 0.208045 6 1 0 -1.328378 1.898106 0.530978 7 6 0 -4.049711 -0.110749 0.231317 8 1 0 -3.731695 2.006061 0.072891 9 1 0 -5.138343 -0.066448 0.130001 10 1 0 -3.627575 -1.121714 0.367240 11 6 0 -3.154424 -0.882825 2.131173 12 6 0 -1.733584 -0.669806 2.003237 13 1 0 -3.633286 0.094941 2.291460 14 1 0 -3.331119 -1.947333 1.966575 15 1 0 -1.293926 -1.682852 2.095471 16 1 0 -1.662958 0.388567 2.280026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399946 0.000000 3 H 1.101737 2.171557 0.000000 4 H 1.109133 2.176368 1.876311 0.000000 5 C 2.423403 1.400075 3.421141 2.683549 0.000000 6 H 2.182597 1.098611 2.524960 3.148980 2.155818 7 C 2.836543 2.426699 3.938023 2.566802 1.370328 8 H 3.402843 2.146928 4.303128 3.753978 1.102793 9 H 3.929558 3.427424 5.030836 3.587299 2.161575 10 H 2.552535 2.722039 3.600116 1.948610 2.172179 11 C 2.702971 2.862136 3.553119 2.639577 2.703991 12 C 1.781329 2.324029 2.321280 2.134587 2.900825 13 H 3.122739 2.754475 4.023871 3.286879 2.306452 14 H 3.144755 3.630285 3.939944 2.708008 3.445202 15 H 2.249028 3.219689 2.494099 2.271194 3.838766 16 H 2.093448 2.019940 2.551284 2.820960 2.694741 6 7 8 9 10 6 H 0.000000 7 C 3.395725 0.000000 8 H 2.448966 2.146420 0.000000 9 H 4.305355 1.094233 2.505437 0.000000 10 H 3.799004 1.103959 3.143321 1.858034 0.000000 11 C 3.691700 2.237654 3.593805 2.933786 1.841847 12 C 2.987626 2.969291 3.857324 3.932612 2.543208 13 H 3.415158 2.111850 2.929866 2.638778 2.276600 14 H 4.567199 2.626887 4.401798 3.190108 1.824117 15 H 3.907951 3.679800 4.862266 4.610355 2.957630 16 H 2.334485 3.184826 3.430365 4.111927 3.130403 11 12 13 14 15 11 C 0.000000 12 C 1.442404 0.000000 13 H 1.100467 2.068037 0.000000 14 H 1.091554 2.045858 2.089913 0.000000 15 H 2.025529 1.108183 2.944751 2.058329 0.000000 16 H 1.965468 1.096245 1.992119 2.887463 2.112113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828588 -1.035328 0.623497 2 6 0 -0.228817 -1.279510 -0.260878 3 1 0 1.678061 -1.735174 0.672849 4 1 0 0.664488 -0.402214 1.519273 5 6 0 -1.356763 -0.450231 -0.245287 6 1 0 -0.172323 -2.081167 -1.009944 7 6 0 -1.402036 0.711073 0.480745 8 1 0 -2.227373 -0.759105 -0.847606 9 1 0 -2.279574 1.364735 0.480473 10 1 0 -0.552725 1.058898 1.094271 11 6 0 0.537844 1.477172 -0.329845 12 6 0 1.431696 0.345116 -0.327170 13 1 0 -0.195301 1.331531 -1.137505 14 1 0 0.822664 2.107534 0.514555 15 1 0 2.273916 0.660884 0.320152 16 1 0 1.125093 -0.155677 -1.252888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7251574 4.0561512 2.6553840 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1640267947 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.009178 0.000026 0.005681 Ang= -1.24 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) = 0.202329421771 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0094 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 -0.008359367 -0.016320044 0.026172691 2 6 -0.012418714 0.024265367 -0.045683876 3 1 0.000461404 0.000624474 -0.003299262 4 1 0.007812286 0.002777419 -0.018240891 5 6 0.009733186 0.011904498 -0.014045653 6 1 0.001997018 -0.000622542 -0.002088483 7 6 -0.002301462 -0.006080830 0.000919108 8 1 -0.001331681 -0.000308028 0.002882820 9 1 -0.000402302 0.000921965 0.003663927 10 1 -0.006678325 -0.003041331 -0.032225160 11 6 0.045361618 0.011808017 -0.012954009 12 6 -0.043468742 -0.018548874 -0.004735135 13 1 -0.025699802 -0.021000372 0.026184023 14 1 -0.031583952 0.000191635 0.016250538 15 1 0.027124411 0.016416614 0.015259580 16 1 0.039754423 -0.002987967 0.041939780 ------------------------------------------------------------------- Cartesian Forces: Max 0.045683876 RMS 0.019430875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045699815 RMS 0.011405378 Search for a saddle point. Step number 6 out of a maximum of 87 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 --- -0.27206 -0.00957 0.00338 0.00905 0.01123 Eigenvalues --- 0.01226 0.01521 0.01883 0.02111 0.02155 Eigenvalues --- 0.02980 0.03336 0.03605 0.04602 0.05743 Eigenvalues --- 0.07692 0.09059 0.09761 0.10053 0.10682 Eigenvalues --- 0.11077 0.12507 0.12580 0.14154 0.15710 Eigenvalues --- 0.17042 0.19025 0.26636 0.27974 0.29031 Eigenvalues --- 0.29957 0.32401 0.35020 0.35258 0.35774 Eigenvalues --- 0.36743 0.37341 0.38993 0.46918 0.51745 Eigenvalues --- 0.78548 0.84358 Eigenvectors required to have negative eigenvalues: R13 D27 D6 A28 D13 1 -0.30333 -0.22962 -0.22921 0.22805 -0.22655 D31 A24 R6 R4 R1 1 -0.21690 0.21031 0.20925 0.20145 -0.18250 RFO step: Lambda0=1.202326983D-04 Lambda=-6.62395286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04518105 RMS(Int)= 0.00183815 Iteration 2 RMS(Cart)= 0.00157916 RMS(Int)= 0.00062800 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00062800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64551 0.01133 0.00000 0.00937 0.00937 2.65488 R2 2.08198 0.00035 0.00000 0.00413 0.00413 2.08611 R3 2.09596 0.00103 0.00000 0.00285 0.00285 2.09881 R4 2.64576 0.00001 0.00000 -0.00289 -0.00307 2.64269 R5 2.07607 0.00013 0.00000 0.00019 0.00019 2.07627 R6 3.81713 0.04570 0.00000 0.15865 0.15913 3.97626 R7 2.58954 0.01657 0.00000 0.00034 -0.00017 2.58938 R8 2.08398 -0.00007 0.00000 0.00099 0.00099 2.08497 R9 2.06780 0.00010 0.00000 0.00201 0.00201 2.06982 R10 2.08618 0.00673 0.00000 0.00107 0.00070 2.08688 R11 3.48059 0.02604 0.00000 0.06417 0.06400 3.54459 R12 3.44708 0.01345 0.00000 -0.01127 -0.01178 3.43530 R13 2.72575 0.01247 0.00000 -0.01790 -0.01755 2.70820 R14 2.07958 -0.00366 0.00000 -0.00566 -0.00566 2.07392 R15 2.06274 -0.00405 0.00000 0.00577 0.00644 2.06917 R16 2.09416 -0.00298 0.00000 0.00113 0.00113 2.09529 R17 2.07160 0.00628 0.00000 0.00715 0.00747 2.07907 A1 2.09425 -0.00299 0.00000 -0.01999 -0.02213 2.07212 A2 2.09210 0.00021 0.00000 -0.01793 -0.02007 2.07203 A3 2.02695 -0.00197 0.00000 -0.00385 -0.00630 2.02065 A4 2.09227 -0.00302 0.00000 0.01148 0.01154 2.10382 A5 2.11667 -0.00076 0.00000 -0.01391 -0.01397 2.10270 A6 1.27336 0.00095 0.00000 -0.04189 -0.04215 1.23121 A7 2.07285 0.00387 0.00000 0.00139 0.00120 2.07405 A8 1.78843 0.00398 0.00000 0.01764 0.01792 1.80635 A9 1.60747 -0.00403 0.00000 0.00470 0.00466 1.61213 A10 2.13469 -0.00232 0.00000 0.00984 0.00914 2.14382 A11 2.05334 0.00240 0.00000 -0.00149 -0.00114 2.05220 A12 2.09515 -0.00007 0.00000 -0.00834 -0.00799 2.08716 A13 2.13248 -0.00173 0.00000 -0.01092 -0.01050 2.12198 A14 2.13654 0.00240 0.00000 0.02133 0.02043 2.15697 A15 2.01407 -0.00066 0.00000 -0.01050 -0.01006 2.00402 A16 1.66832 0.00467 0.00000 0.03225 0.03151 1.69983 A17 2.19516 -0.00440 0.00000 0.03842 0.03745 2.23262 A18 1.75917 -0.00265 0.00000 0.03459 0.03370 1.79287 A19 1.71423 0.00784 0.00000 -0.06363 -0.06432 1.64992 A20 1.88635 0.01298 0.00000 0.04929 0.04977 1.93612 A21 1.86513 0.02239 0.00000 0.05050 0.05058 1.91572 A22 1.82184 0.02428 0.00000 0.03870 0.03838 1.86022 A23 1.75549 0.01311 0.00000 0.04400 0.04465 1.80014 A24 1.59771 -0.00620 0.00000 -0.05600 -0.05570 1.54202 A25 3.75148 0.03538 0.00000 0.09979 0.10036 3.85184 A26 3.57734 0.03739 0.00000 0.08271 0.08303 3.66037 A27 3.20277 -0.00916 0.00000 0.06310 0.06268 3.26545 A28 2.75419 -0.00648 0.00000 -0.12286 -0.12266 2.63153 D1 3.05097 -0.00443 0.00000 -0.03834 -0.03796 3.01302 D2 -0.14798 -0.00248 0.00000 -0.05974 -0.05925 -0.20723 D3 -1.57697 0.00157 0.00000 -0.04352 -0.04336 -1.62033 D4 0.31727 0.00924 0.00000 0.07879 0.07848 0.39575 D5 -2.88169 0.01119 0.00000 0.05740 0.05719 -2.82450 D6 1.97251 0.01524 0.00000 0.07361 0.07308 2.04559 D7 0.15709 0.00296 0.00000 -0.03258 -0.03239 0.12469 D8 -2.98779 0.00150 0.00000 -0.03051 -0.03057 -3.01837 D9 -2.92858 0.00120 0.00000 -0.01121 -0.01094 -2.93952 D10 0.20972 -0.00026 0.00000 -0.00914 -0.00912 0.20060 D11 -1.19280 0.00001 0.00000 0.00526 0.00572 -1.18709 D12 1.94550 -0.00145 0.00000 0.00733 0.00754 1.95304 D13 -0.54659 -0.00186 0.00000 -0.01871 -0.01844 -0.56502 D14 1.50880 -0.00586 0.00000 -0.01443 -0.01438 1.49442 D15 -2.67849 -0.00228 0.00000 -0.00867 -0.00857 -2.68705 D16 3.12646 0.00161 0.00000 -0.01243 -0.01285 3.11361 D17 -0.00003 0.00056 0.00000 -0.00427 -0.00421 -0.00424 D18 -0.01176 0.00310 0.00000 -0.01456 -0.01472 -0.02648 D19 -3.13825 0.00205 0.00000 -0.00640 -0.00608 3.13885 D20 1.21970 0.00367 0.00000 -0.02554 -0.02602 1.19368 D21 1.54237 0.01031 0.00000 -0.04009 -0.04113 1.50124 D22 -1.90774 0.00269 0.00000 -0.01786 -0.01789 -1.92563 D23 -1.58508 0.00933 0.00000 -0.03242 -0.03300 -1.61807 D24 -1.78966 0.00884 0.00000 0.07335 0.07347 -1.71619 D25 0.13523 0.02379 0.00000 0.11617 0.11491 0.25014 D26 -1.58818 -0.00643 0.00000 -0.10638 -0.10668 -1.69486 D27 1.94081 0.00004 0.00000 0.01648 0.01598 1.95679 D28 2.90719 -0.01742 0.00000 -0.06351 -0.06366 2.84353 D29 0.15300 -0.01094 0.00000 0.05935 0.05900 0.21200 D30 -0.29558 -0.00825 0.00000 -0.12661 -0.12634 -0.42192 D31 -3.04977 -0.00177 0.00000 -0.00375 -0.00368 -3.05346 D32 -1.58837 0.00037 0.00000 -0.00553 -0.00688 -1.59525 Item Value Threshold Converged? Maximum Force 0.045700 0.000450 NO RMS Force 0.011405 0.000300 NO Maximum Displacement 0.145370 0.001800 NO RMS Displacement 0.045272 0.001200 NO Predicted change in Energy=-2.418361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222934 -0.280244 0.374248 2 6 0 -1.880503 0.960518 0.331031 3 1 0 -0.119165 -0.296305 0.365374 4 1 0 -1.722422 -1.164863 -0.074621 5 6 0 -3.269973 1.023695 0.185946 6 1 0 -1.320791 1.893448 0.484443 7 6 0 -4.071958 -0.086741 0.222126 8 1 0 -3.723472 2.018587 0.038174 9 1 0 -5.160918 -0.011010 0.132054 10 1 0 -3.688726 -1.112724 0.363659 11 6 0 -3.130567 -0.918452 2.143833 12 6 0 -1.725252 -0.672051 2.008904 13 1 0 -3.679168 0.018299 2.305013 14 1 0 -3.344271 -1.970631 1.928922 15 1 0 -1.217000 -1.645144 2.164337 16 1 0 -1.622206 0.373614 2.335093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404904 0.000000 3 H 1.103922 2.164047 0.000000 4 H 1.110640 2.169513 1.875746 0.000000 5 C 2.434354 1.398452 3.420846 2.693064 0.000000 6 H 2.178682 1.098714 2.500621 3.134825 2.155198 7 C 2.859637 2.431273 3.960936 2.602061 1.370240 8 H 3.413247 2.145183 4.296140 3.761818 1.103317 9 H 3.954600 3.427037 5.055206 3.632814 2.156198 10 H 2.602550 2.751194 3.661736 2.015231 2.184313 11 C 2.679143 2.894726 3.552257 2.639153 2.761284 12 C 1.754405 2.346197 2.328495 2.141016 2.929998 13 H 3.138482 2.831887 4.066301 3.300210 2.380905 14 H 3.126419 3.645204 3.955927 2.700711 3.465469 15 H 2.251090 3.254339 2.502174 2.345006 3.905308 16 H 2.105199 2.104148 2.566655 2.860712 2.785062 6 7 8 9 10 6 H 0.000000 7 C 3.399835 0.000000 8 H 2.446976 2.141889 0.000000 9 H 4.300897 1.095299 2.488841 0.000000 10 H 3.828679 1.104328 3.148374 1.853311 0.000000 11 C 3.733048 2.295848 3.662176 2.998838 1.875714 12 C 3.011537 3.007024 3.887955 3.970307 2.599280 13 H 3.520313 2.122201 3.023520 2.630246 2.246812 14 H 4.594791 2.644187 4.430867 3.220102 1.817885 15 H 3.918476 3.788349 4.921981 4.728113 3.104085 16 H 2.413639 3.267696 3.520950 4.186143 3.219667 11 12 13 14 15 11 C 0.000000 12 C 1.433119 0.000000 13 H 1.097472 2.093335 0.000000 14 H 1.094960 2.077001 2.051693 0.000000 15 H 2.047008 1.108779 2.974745 2.164866 0.000000 16 H 1.995286 1.100196 2.087641 2.936999 2.066091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794646 -1.049561 0.612251 2 6 0 -0.295258 -1.276907 -0.244590 3 1 0 1.584670 -1.817533 0.680987 4 1 0 0.637517 -0.435379 1.524179 5 6 0 -1.389989 -0.406724 -0.248104 6 1 0 -0.268802 -2.098139 -0.974008 7 6 0 -1.406990 0.768654 0.455994 8 1 0 -2.268869 -0.693832 -0.850140 9 1 0 -2.265597 1.447651 0.418075 10 1 0 -0.566356 1.118720 1.080756 11 6 0 0.643090 1.460693 -0.311579 12 6 0 1.457196 0.281285 -0.319314 13 1 0 -0.118367 1.416676 -1.100686 14 1 0 0.889584 2.074990 0.560669 15 1 0 2.368474 0.521956 0.264673 16 1 0 1.191567 -0.199744 -1.272458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7457209 3.9585417 2.5966764 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6162202500 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.000836 0.004234 0.021323 Ang= 2.49 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) = 0.179038217816 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0084 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 -0.012460579 -0.014068823 0.022933057 2 6 -0.009626012 0.019158870 -0.037015884 3 1 -0.000593004 -0.000641255 -0.000674913 4 1 0.007386511 0.002122427 -0.014964279 5 6 0.008319656 0.007342865 -0.011735381 6 1 0.001425666 -0.000304442 -0.001927011 7 6 -0.000955093 -0.005590352 0.003408070 8 1 -0.001043431 -0.000112745 0.002701109 9 1 -0.000228226 0.000795207 0.003420059 10 1 -0.004818717 -0.000448317 -0.029934323 11 6 0.034164881 0.009616395 -0.018309381 12 6 -0.030101418 -0.012262060 -0.002448914 13 1 -0.019759450 -0.017614018 0.022881538 14 1 -0.023833279 0.001433043 0.016105515 15 1 0.020128326 0.014898991 0.010744644 16 1 0.031994169 -0.004325786 0.034816093 ------------------------------------------------------------------- Cartesian Forces: Max 0.037015884 RMS 0.015779842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034448941 RMS 0.009119329 Search for a saddle point. Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.27193 -0.00478 0.00354 0.00964 0.01179 Eigenvalues --- 0.01243 0.01539 0.01874 0.02102 0.02345 Eigenvalues --- 0.02944 0.03330 0.04004 0.05201 0.05618 Eigenvalues --- 0.07128 0.08825 0.09795 0.10092 0.10688 Eigenvalues --- 0.11048 0.12486 0.12519 0.14256 0.15740 Eigenvalues --- 0.17081 0.18892 0.26530 0.27974 0.29006 Eigenvalues --- 0.29954 0.32339 0.35012 0.35236 0.35768 Eigenvalues --- 0.36689 0.37327 0.38802 0.46948 0.51725 Eigenvalues --- 0.78504 0.84355 Eigenvectors required to have negative eigenvalues: R13 A28 D6 D27 D31 1 -0.29558 0.24637 -0.24110 -0.23412 -0.22035 D13 A24 R4 R1 R6 1 -0.21964 0.21526 0.20156 -0.18188 0.17794 RFO step: Lambda0=3.099857232D-04 Lambda=-5.31711036D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03404801 RMS(Int)= 0.00224519 Iteration 2 RMS(Cart)= 0.00195808 RMS(Int)= 0.00086429 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00086427 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65488 0.00869 0.00000 -0.01017 -0.01017 2.64471 R2 2.08611 -0.00058 0.00000 -0.00293 -0.00293 2.08318 R3 2.09881 0.00104 0.00000 -0.00285 -0.00285 2.09596 R4 2.64269 -0.00198 0.00000 0.00809 0.00781 2.65050 R5 2.07627 0.00020 0.00000 -0.00106 -0.00106 2.07520 R6 3.97626 0.03445 0.00000 0.10949 0.11020 4.08646 R7 2.58938 0.01083 0.00000 -0.00233 -0.00288 2.58650 R8 2.08497 -0.00003 0.00000 -0.00156 -0.00156 2.08341 R9 2.06982 0.00000 0.00000 -0.00042 -0.00042 2.06940 R10 2.08688 0.00292 0.00000 -0.00786 -0.00815 2.07872 R11 3.54459 0.02115 0.00000 0.08400 0.08213 3.62671 R12 3.43530 0.01059 0.00000 0.10928 0.10976 3.54507 R13 2.70820 0.00955 0.00000 -0.03204 -0.03157 2.67663 R14 2.07392 -0.00180 0.00000 -0.00314 -0.00314 2.07078 R15 2.06917 -0.00468 0.00000 -0.00696 -0.00542 2.06375 R16 2.09529 -0.00234 0.00000 -0.00671 -0.00671 2.08858 R17 2.07907 0.00210 0.00000 -0.00489 -0.00467 2.07440 A1 2.07212 -0.00102 0.00000 0.01539 0.01505 2.08717 A2 2.07203 -0.00082 0.00000 0.01417 0.01383 2.08586 A3 2.02065 -0.00265 0.00000 -0.00916 -0.00955 2.01110 A4 2.10382 -0.00616 0.00000 -0.01416 -0.01442 2.08939 A5 2.10270 0.00251 0.00000 0.00670 0.00672 2.10941 A6 1.23121 -0.00250 0.00000 0.00240 0.00230 1.23351 A7 2.07405 0.00364 0.00000 0.00663 0.00680 2.08085 A8 1.80635 0.00615 0.00000 0.00595 0.00567 1.81202 A9 1.61213 -0.00410 0.00000 -0.01889 -0.01848 1.59364 A10 2.14382 -0.00354 0.00000 -0.01176 -0.01337 2.13046 A11 2.05220 0.00267 0.00000 0.00660 0.00738 2.05958 A12 2.08716 0.00087 0.00000 0.00514 0.00591 2.09307 A13 2.12198 -0.00070 0.00000 0.00006 0.00069 2.12267 A14 2.15697 0.00062 0.00000 -0.01059 -0.01220 2.14477 A15 2.00402 0.00012 0.00000 0.01109 0.01172 2.01573 A16 1.69983 0.00388 0.00000 -0.04335 -0.04343 1.65640 A17 2.23262 -0.00362 0.00000 -0.09298 -0.09492 2.13770 A18 1.79287 -0.00306 0.00000 -0.00598 -0.00762 1.78525 A19 1.64992 0.00771 0.00000 0.06260 0.06240 1.71232 A20 1.93612 0.01090 0.00000 0.03146 0.03124 1.96736 A21 1.91572 0.01705 0.00000 0.05901 0.06052 1.97623 A22 1.86022 0.01801 0.00000 0.05754 0.05739 1.91762 A23 1.80014 0.01198 0.00000 0.04729 0.04758 1.84773 A24 1.54202 -0.00860 0.00000 -0.01135 -0.01237 1.52965 A25 3.85184 0.02795 0.00000 0.09047 0.09176 3.94359 A26 3.66037 0.02999 0.00000 0.10483 0.10497 3.76534 A27 3.26545 -0.00865 0.00000 -0.10418 -0.10394 3.16152 A28 2.63153 -0.00588 0.00000 0.02786 0.02840 2.65994 D1 3.01302 -0.00268 0.00000 0.04373 0.04397 3.05698 D2 -0.20723 -0.00267 0.00000 0.03161 0.03172 -0.17551 D3 -1.62033 0.00520 0.00000 0.05659 0.05639 -1.56394 D4 0.39575 0.00728 0.00000 0.00479 0.00493 0.40068 D5 -2.82450 0.00730 0.00000 -0.00732 -0.00731 -2.83181 D6 2.04559 0.01516 0.00000 0.01765 0.01735 2.06294 D7 0.12469 -0.00072 0.00000 -0.00915 -0.00877 0.11592 D8 -3.01837 -0.00161 0.00000 -0.02083 -0.02101 -3.03938 D9 -2.93952 -0.00069 0.00000 0.00275 0.00326 -2.93626 D10 0.20060 -0.00158 0.00000 -0.00893 -0.00899 0.19162 D11 -1.18709 -0.00061 0.00000 -0.01390 -0.01305 -1.20014 D12 1.95304 -0.00150 0.00000 -0.02558 -0.02529 1.92775 D13 -0.56502 0.00467 0.00000 -0.02624 -0.02632 -0.59134 D14 1.49442 -0.00378 0.00000 -0.04273 -0.04299 1.45143 D15 -2.68705 -0.00005 0.00000 -0.04038 -0.04043 -2.72748 D16 3.11361 0.00049 0.00000 -0.00599 -0.00698 3.10663 D17 -0.00424 -0.00189 0.00000 -0.03645 -0.03655 -0.04078 D18 -0.02648 0.00139 0.00000 0.00591 0.00549 -0.02100 D19 3.13885 -0.00098 0.00000 -0.02455 -0.02408 3.11478 D20 1.19368 0.00387 0.00000 0.05576 0.05629 1.24997 D21 1.50124 0.00912 0.00000 0.10498 0.10153 1.60277 D22 -1.92563 0.00165 0.00000 0.02729 0.02852 -1.89711 D23 -1.61807 0.00691 0.00000 0.07650 0.07376 -1.54431 D24 -1.71619 0.00690 0.00000 -0.05095 -0.05238 -1.76857 D25 0.25014 0.01983 0.00000 -0.00189 -0.00305 0.24708 D26 -1.69486 -0.00369 0.00000 0.04076 0.04066 -1.65420 D27 1.95679 0.00219 0.00000 0.01290 0.01226 1.96905 D28 2.84353 -0.01417 0.00000 -0.03555 -0.03565 2.80788 D29 0.21200 -0.00829 0.00000 -0.06342 -0.06406 0.14794 D30 -0.42192 -0.00552 0.00000 0.06863 0.06828 -0.35364 D31 -3.05346 0.00036 0.00000 0.04076 0.03988 -3.01358 D32 -1.59525 -0.00066 0.00000 0.03472 0.03368 -1.56157 Item Value Threshold Converged? Maximum Force 0.034449 0.000450 NO RMS Force 0.009119 0.000300 NO Maximum Displacement 0.119533 0.001800 NO RMS Displacement 0.034764 0.001200 NO Predicted change in Energy=-1.822184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238080 -0.277201 0.345338 2 6 0 -1.878006 0.967039 0.313317 3 1 0 -0.136945 -0.322404 0.371446 4 1 0 -1.736906 -1.159856 -0.104408 5 6 0 -3.272631 1.028238 0.177215 6 1 0 -1.314179 1.894859 0.478186 7 6 0 -4.055560 -0.094055 0.206722 8 1 0 -3.737922 2.020393 0.056286 9 1 0 -5.146506 -0.035157 0.132122 10 1 0 -3.641514 -1.108855 0.300404 11 6 0 -3.130179 -0.908323 2.139305 12 6 0 -1.737320 -0.670757 2.040684 13 1 0 -3.700111 0.001244 2.359906 14 1 0 -3.403161 -1.950430 1.959983 15 1 0 -1.184746 -1.620181 2.162307 16 1 0 -1.585558 0.365441 2.369721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399522 0.000000 3 H 1.102372 2.167334 0.000000 4 H 1.109134 2.172115 1.867522 0.000000 5 C 2.423187 1.402586 3.419720 2.688032 0.000000 6 H 2.177449 1.098150 2.512674 3.138375 2.162672 7 C 2.826826 2.424670 3.928717 2.570776 1.368718 8 H 3.407594 2.152884 4.307558 3.760834 1.102493 9 H 3.921714 3.423495 5.023493 3.598092 2.155052 10 H 2.543651 2.723869 3.592430 1.947821 2.172192 11 C 2.682661 2.901577 3.525347 2.653059 2.760499 12 C 1.810614 2.384526 2.338569 2.200145 2.952335 13 H 3.193370 2.905400 4.093271 3.357851 2.449815 14 H 3.177161 3.680928 3.980212 2.768235 3.473869 15 H 2.260048 3.254701 2.447304 2.377977 3.913307 16 H 2.152175 2.162463 2.562170 2.910455 2.844749 6 7 8 9 10 6 H 0.000000 7 C 3.397741 0.000000 8 H 2.463390 2.143459 0.000000 9 H 4.304817 1.095079 2.493019 0.000000 10 H 3.803997 1.100013 3.140236 1.856380 0.000000 11 C 3.730281 2.292212 3.644954 2.976033 1.919175 12 C 3.033618 3.011684 3.896477 3.958427 2.616574 13 H 3.580407 2.184405 3.063504 2.656389 2.340363 14 H 4.620154 2.635465 4.416284 3.169952 1.875970 15 H 3.899811 3.794067 4.920143 4.725409 3.124715 16 H 2.447585 3.315209 3.567005 4.224651 3.268421 11 12 13 14 15 11 C 0.000000 12 C 1.416411 0.000000 13 H 1.095809 2.099056 0.000000 14 H 1.092091 2.102166 2.014237 0.000000 15 H 2.071710 1.105231 2.999187 2.251969 0.000000 16 H 2.015296 1.097727 2.145710 2.972343 2.036263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712269 -1.094425 0.625727 2 6 0 -0.360246 -1.269315 -0.256196 3 1 0 1.495043 -1.867887 0.690877 4 1 0 0.572532 -0.484935 1.541791 5 6 0 -1.409238 -0.338338 -0.268352 6 1 0 -0.352781 -2.078336 -0.998734 7 6 0 -1.363093 0.817955 0.462569 8 1 0 -2.285465 -0.553993 -0.901764 9 1 0 -2.171977 1.555054 0.422692 10 1 0 -0.524980 1.070356 1.128819 11 6 0 0.713764 1.425917 -0.293263 12 6 0 1.485612 0.238697 -0.324564 13 1 0 -0.007776 1.483481 -1.115981 14 1 0 0.952667 2.072806 0.553568 15 1 0 2.400004 0.368967 0.282438 16 1 0 1.248329 -0.248461 -1.279225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7128115 3.9317506 2.5954933 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3597480782 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.004731 0.004689 0.023888 Ang= -2.84 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) = 0.161609937254 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.006134480 -0.006553801 0.015120626 2 6 -0.006737864 0.011387980 -0.030908096 3 1 0.000312453 0.000537770 -0.001680568 4 1 0.006597242 0.002084947 -0.010675470 5 6 0.005358636 0.006157778 -0.010101481 6 1 0.001082780 -0.000227937 -0.001701162 7 6 -0.000608813 -0.001524298 0.002778858 8 1 -0.000630102 -0.000051230 0.002340693 9 1 -0.000281123 0.000341031 0.003134447 10 1 -0.005477417 -0.002632310 -0.026190151 11 6 0.026926332 0.008428074 -0.007507282 12 6 -0.029825146 -0.012723983 -0.000659773 13 1 -0.016362127 -0.014784754 0.016893758 14 1 -0.018460662 0.001201114 0.012178768 15 1 0.016207436 0.012248929 0.008899086 16 1 0.028032857 -0.003889309 0.028077745 ------------------------------------------------------------------- Cartesian Forces: Max 0.030908096 RMS 0.012726630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031228476 RMS 0.007444106 Search for a saddle point. Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27149 -0.00378 0.00363 0.00965 0.01149 Eigenvalues --- 0.01299 0.01534 0.01895 0.02111 0.02167 Eigenvalues --- 0.02721 0.03358 0.03743 0.05005 0.05761 Eigenvalues --- 0.08031 0.08797 0.09879 0.09986 0.10692 Eigenvalues --- 0.11149 0.12472 0.12638 0.14740 0.15950 Eigenvalues --- 0.17012 0.18823 0.26468 0.27976 0.29011 Eigenvalues --- 0.29954 0.32321 0.35007 0.35230 0.35767 Eigenvalues --- 0.36646 0.37313 0.38658 0.46871 0.51764 Eigenvalues --- 0.78521 0.84333 Eigenvectors required to have negative eigenvalues: R13 A28 D6 D27 D13 1 -0.30574 0.24081 -0.23266 -0.22912 -0.22833 R6 D31 R4 A24 R1 1 0.21439 -0.20974 0.20344 0.20231 -0.18353 RFO step: Lambda0=2.374425140D-04 Lambda=-4.12958242D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.04293796 RMS(Int)= 0.00141196 Iteration 2 RMS(Cart)= 0.00179377 RMS(Int)= 0.00029922 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00029922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64471 0.00391 0.00000 -0.01154 -0.01154 2.63318 R2 2.08318 0.00025 0.00000 -0.00148 -0.00148 2.08170 R3 2.09596 -0.00030 0.00000 -0.00638 -0.00638 2.08958 R4 2.65050 0.00081 0.00000 -0.00733 -0.00761 2.64290 R5 2.07520 0.00011 0.00000 0.00300 0.00300 2.07820 R6 4.08646 0.03123 0.00000 0.13345 0.13356 4.22002 R7 2.58650 0.00942 0.00000 0.00525 0.00494 2.59144 R8 2.08341 -0.00004 0.00000 0.00023 0.00023 2.08364 R9 2.06940 0.00008 0.00000 0.00106 0.00106 2.07046 R10 2.07872 0.00412 0.00000 -0.01033 -0.01038 2.06834 R11 3.62671 0.01856 0.00000 0.06127 0.06108 3.68780 R12 3.54507 0.01021 0.00000 0.08232 0.08242 3.62749 R13 2.67663 0.00840 0.00000 -0.00409 -0.00377 2.67286 R14 2.07078 -0.00036 0.00000 0.00326 0.00326 2.07404 R15 2.06375 -0.00252 0.00000 0.00227 0.00239 2.06615 R16 2.08858 -0.00144 0.00000 -0.00785 -0.00785 2.08074 R17 2.07440 0.00433 0.00000 -0.01211 -0.01192 2.06248 A1 2.08717 -0.00272 0.00000 -0.00324 -0.00334 2.08383 A2 2.08586 0.00103 0.00000 0.01932 0.01922 2.10508 A3 2.01110 -0.00171 0.00000 -0.00611 -0.00621 2.00489 A4 2.08939 0.00107 0.00000 0.02362 0.02325 2.11264 A5 2.10941 -0.00239 0.00000 -0.01707 -0.01704 2.09238 A6 1.23351 0.00132 0.00000 -0.01069 -0.01045 1.22306 A7 2.08085 0.00139 0.00000 -0.00817 -0.00801 2.07284 A8 1.81202 0.00101 0.00000 -0.01213 -0.01214 1.79988 A9 1.59364 -0.00210 0.00000 0.00423 0.00426 1.59790 A10 2.13046 -0.00008 0.00000 0.00405 0.00294 2.13340 A11 2.05958 0.00054 0.00000 0.00157 0.00203 2.06161 A12 2.09307 -0.00048 0.00000 -0.00586 -0.00540 2.08767 A13 2.12267 -0.00057 0.00000 -0.00663 -0.00638 2.11629 A14 2.14477 0.00086 0.00000 0.00764 0.00675 2.15152 A15 2.01573 -0.00029 0.00000 -0.00116 -0.00094 2.01480 A16 1.65640 0.00171 0.00000 -0.07351 -0.07390 1.58250 A17 2.13770 -0.00390 0.00000 -0.09987 -0.10030 2.03740 A18 1.78525 -0.00191 0.00000 -0.00755 -0.00758 1.77767 A19 1.71232 0.00528 0.00000 0.08768 0.08703 1.79935 A20 1.96736 0.00861 0.00000 0.01564 0.01506 1.98242 A21 1.97623 0.01342 0.00000 0.02878 0.02907 2.00530 A22 1.91762 0.01535 0.00000 0.05728 0.05734 1.97496 A23 1.84773 0.00896 0.00000 0.05132 0.05120 1.89892 A24 1.52965 -0.00448 0.00000 -0.03014 -0.03022 1.49943 A25 3.94359 0.02203 0.00000 0.04441 0.04413 3.98772 A26 3.76534 0.02432 0.00000 0.10860 0.10854 3.87388 A27 3.16152 -0.00607 0.00000 -0.11785 -0.11787 3.04365 A28 2.65994 -0.00352 0.00000 -0.00076 -0.00065 2.65928 D1 3.05698 -0.00164 0.00000 0.05512 0.05528 3.11227 D2 -0.17551 -0.00068 0.00000 0.03392 0.03401 -0.14149 D3 -1.56394 -0.00005 0.00000 0.02782 0.02761 -1.53633 D4 0.40068 0.00662 0.00000 0.03395 0.03408 0.43476 D5 -2.83181 0.00758 0.00000 0.01274 0.01281 -2.81900 D6 2.06294 0.00822 0.00000 0.00665 0.00640 2.06934 D7 0.11592 0.00210 0.00000 -0.01546 -0.01545 0.10048 D8 -3.03938 0.00045 0.00000 -0.03582 -0.03601 -3.07538 D9 -2.93626 0.00135 0.00000 0.00590 0.00608 -2.93018 D10 0.19162 -0.00030 0.00000 -0.01446 -0.01448 0.17714 D11 -1.20014 -0.00008 0.00000 0.00078 0.00119 -1.19895 D12 1.92775 -0.00172 0.00000 -0.01958 -0.01937 1.90837 D13 -0.59134 -0.00515 0.00000 -0.08379 -0.08402 -0.67537 D14 1.45143 -0.00415 0.00000 -0.05643 -0.05677 1.39465 D15 -2.72748 -0.00316 0.00000 -0.06579 -0.06593 -2.79341 D16 3.10663 0.00013 0.00000 -0.02136 -0.02160 3.08503 D17 -0.04078 -0.00073 0.00000 -0.05415 -0.05411 -0.09489 D18 -0.02100 0.00180 0.00000 -0.00067 -0.00080 -0.02180 D19 3.11478 0.00094 0.00000 -0.03346 -0.03331 3.08147 D20 1.24997 0.00359 0.00000 0.06622 0.06570 1.31567 D21 1.60277 0.00599 0.00000 0.07465 0.07442 1.67719 D22 -1.89711 0.00278 0.00000 0.03526 0.03492 -1.86220 D23 -1.54431 0.00518 0.00000 0.04369 0.04363 -1.50068 D24 -1.76857 0.00587 0.00000 -0.03016 -0.03062 -1.79919 D25 0.24708 0.01610 0.00000 0.01150 0.01217 0.25925 D26 -1.65420 -0.00301 0.00000 0.04494 0.04503 -1.60917 D27 1.96905 0.00051 0.00000 0.04570 0.04568 2.01473 D28 2.80788 -0.01093 0.00000 -0.05597 -0.05608 2.75180 D29 0.14794 -0.00741 0.00000 -0.05521 -0.05543 0.09251 D30 -0.35364 -0.00485 0.00000 0.06187 0.06179 -0.29185 D31 -3.01358 -0.00133 0.00000 0.06264 0.06244 -2.95113 D32 -1.56157 -0.00160 0.00000 0.01653 0.01588 -1.54569 Item Value Threshold Converged? Maximum Force 0.031228 0.000450 NO RMS Force 0.007444 0.000300 NO Maximum Displacement 0.151528 0.001800 NO RMS Displacement 0.043064 0.001200 NO Predicted change in Energy=-1.502568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205416 -0.263727 0.317388 2 6 0 -1.872569 0.958989 0.278832 3 1 0 -0.105390 -0.277896 0.374271 4 1 0 -1.659665 -1.167364 -0.129596 5 6 0 -3.265780 1.017378 0.171471 6 1 0 -1.314543 1.892965 0.439186 7 6 0 -4.050516 -0.106375 0.215264 8 1 0 -3.738944 2.009184 0.080933 9 1 0 -5.143528 -0.038093 0.182321 10 1 0 -3.643698 -1.121911 0.249337 11 6 0 -3.168739 -0.893210 2.128289 12 6 0 -1.772916 -0.678077 2.051010 13 1 0 -3.735186 0.000114 2.421012 14 1 0 -3.483346 -1.930205 1.983049 15 1 0 -1.186005 -1.604705 2.147291 16 1 0 -1.553086 0.332929 2.398478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393418 0.000000 3 H 1.101586 2.159146 0.000000 4 H 1.105756 2.175665 1.860324 0.000000 5 C 2.430560 1.398561 3.421538 2.728249 0.000000 6 H 2.162884 1.099735 2.485740 3.131811 2.155377 7 C 2.851278 2.425386 3.952053 2.638332 1.371331 8 H 3.411861 2.150681 4.303428 3.802391 1.102615 9 H 3.946882 3.420916 5.047493 3.675574 2.154083 10 H 2.585794 2.732749 3.639724 2.020407 2.173808 11 C 2.744130 2.920820 3.583196 2.729562 2.736585 12 C 1.870612 2.414650 2.398383 2.237694 2.938687 13 H 3.300694 2.996285 4.176345 3.489469 2.513087 14 H 3.277277 3.721075 4.090095 2.893270 3.466611 15 H 2.268732 3.245772 2.464092 2.366398 3.886470 16 H 2.192671 2.233141 2.562487 2.941666 2.891600 6 7 8 9 10 6 H 0.000000 7 C 3.396035 0.000000 8 H 2.453481 2.142595 0.000000 9 H 4.296056 1.095638 2.484850 0.000000 10 H 3.814510 1.094520 3.137067 1.851659 0.000000 11 C 3.748851 2.248622 3.597317 2.901346 1.951499 12 C 3.068932 2.980649 3.868830 3.906739 2.634927 13 H 3.656506 2.230717 3.084209 2.645114 2.446116 14 H 4.658739 2.602518 4.382027 3.094982 1.919585 15 H 3.894592 3.766051 4.883393 4.688002 3.142543 16 H 2.515838 3.346127 3.599836 4.235597 3.332571 11 12 13 14 15 11 C 0.000000 12 C 1.414417 0.000000 13 H 1.097532 2.108874 0.000000 14 H 1.093357 2.120852 1.995336 0.000000 15 H 2.106613 1.101078 3.024680 2.326091 0.000000 16 H 2.046156 1.091418 2.207450 3.003375 1.988031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751758 -1.128710 0.607435 2 6 0 -0.325491 -1.289489 -0.261644 3 1 0 1.558791 -1.878485 0.612699 4 1 0 0.634315 -0.565210 1.551560 5 6 0 -1.385717 -0.377472 -0.272602 6 1 0 -0.300876 -2.081566 -1.024157 7 6 0 -1.370091 0.771364 0.476051 8 1 0 -2.243106 -0.585172 -0.934044 9 1 0 -2.185716 1.500420 0.415583 10 1 0 -0.577431 1.010948 1.191778 11 6 0 0.633752 1.469315 -0.268114 12 6 0 1.466689 0.327529 -0.323925 13 1 0 -0.039733 1.564081 -1.129517 14 1 0 0.837231 2.147181 0.565267 15 1 0 2.375308 0.423954 0.290475 16 1 0 1.315817 -0.171375 -1.282844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685373 3.9912372 2.5766047 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 143.9737779740 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.010652 -0.000798 -0.017173 Ang= -2.32 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) = 0.147498918732 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0069 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 -0.006389107 -0.004979718 0.009449509 2 6 -0.002265306 0.011072803 -0.024502616 3 1 0.000120729 -0.000013021 -0.000183631 4 1 0.003679405 0.001709636 -0.008227466 5 6 0.000781524 0.003613236 -0.009960191 6 1 0.000696622 0.000259531 -0.001657333 7 6 0.000302136 0.001177590 0.004019464 8 1 -0.000330589 -0.000022626 0.001996219 9 1 -0.000173311 0.000260140 0.002758236 10 1 -0.002861351 -0.004875860 -0.025167061 11 6 0.029535212 0.009359824 -0.002401133 12 6 -0.029498619 -0.013582534 0.001625701 13 1 -0.012882528 -0.013935165 0.012307257 14 1 -0.014463130 0.002843645 0.009766271 15 1 0.011443866 0.007797015 0.007321052 16 1 0.022304446 -0.000684497 0.022855723 ------------------------------------------------------------------- Cartesian Forces: Max 0.029535212 RMS 0.011078445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027835924 RMS 0.006038579 Search for a saddle point. Step number 9 out of a maximum of 87 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 --- -0.26986 -0.00359 0.00520 0.00966 0.01206 Eigenvalues --- 0.01326 0.01555 0.01893 0.02111 0.02483 Eigenvalues --- 0.03051 0.03361 0.03800 0.04972 0.05723 Eigenvalues --- 0.07867 0.08872 0.09832 0.09972 0.10689 Eigenvalues --- 0.11197 0.12462 0.12630 0.14924 0.16061 Eigenvalues --- 0.16935 0.18801 0.26455 0.28053 0.29249 Eigenvalues --- 0.29968 0.32337 0.35022 0.35244 0.35773 Eigenvalues --- 0.36617 0.37306 0.38597 0.46814 0.52031 Eigenvalues --- 0.78525 0.84340 Eigenvectors required to have negative eigenvalues: R13 D13 A28 D6 R6 1 -0.30594 -0.24161 0.24126 -0.23313 0.23043 D27 R4 D31 A24 R1 1 -0.22339 0.20311 -0.20160 0.19503 -0.18542 RFO step: Lambda0=5.711743767D-04 Lambda=-3.05714308D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.04025894 RMS(Int)= 0.00218049 Iteration 2 RMS(Cart)= 0.00248049 RMS(Int)= 0.00061776 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00061775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.00167 0.00000 -0.00445 -0.00445 2.62873 R2 2.08170 0.00011 0.00000 -0.00316 -0.00316 2.07854 R3 2.08958 0.00042 0.00000 -0.00379 -0.00379 2.08578 R4 2.64290 0.00182 0.00000 -0.00277 -0.00289 2.64001 R5 2.07820 0.00033 0.00000 -0.00085 -0.00085 2.07735 R6 4.22002 0.02784 0.00000 0.07876 0.07919 4.29922 R7 2.59144 0.00646 0.00000 0.01031 0.01000 2.60144 R8 2.08364 -0.00004 0.00000 -0.00216 -0.00216 2.08148 R9 2.07046 0.00011 0.00000 0.00088 0.00088 2.07134 R10 2.06834 0.00606 0.00000 -0.01269 -0.01284 2.05550 R11 3.68780 0.01648 0.00000 0.09603 0.09479 3.78258 R12 3.62749 0.00907 0.00000 0.07199 0.07276 3.70025 R13 2.67286 -0.00209 0.00000 -0.01729 -0.01709 2.65577 R14 2.07404 -0.00141 0.00000 0.00003 0.00003 2.07407 R15 2.06615 -0.00307 0.00000 0.00087 0.00116 2.06731 R16 2.08074 0.00018 0.00000 -0.00111 -0.00111 2.07963 R17 2.06248 0.00658 0.00000 0.00684 0.00698 2.06946 A1 2.08383 -0.00054 0.00000 0.00612 0.00602 2.08986 A2 2.10508 -0.00100 0.00000 0.00274 0.00265 2.10773 A3 2.00489 -0.00062 0.00000 0.00094 0.00084 2.00572 A4 2.11264 -0.00337 0.00000 -0.02097 -0.02150 2.09114 A5 2.09238 0.00085 0.00000 0.00777 0.00783 2.10021 A6 1.22306 0.00162 0.00000 0.00952 0.00940 1.23246 A7 2.07284 0.00262 0.00000 0.01283 0.01328 2.08611 A8 1.79988 0.00068 0.00000 -0.01350 -0.01384 1.78604 A9 1.59790 -0.00178 0.00000 -0.00121 -0.00092 1.59698 A10 2.13340 -0.00205 0.00000 -0.01740 -0.01951 2.11390 A11 2.06161 0.00128 0.00000 0.01407 0.01481 2.07642 A12 2.08767 0.00073 0.00000 0.00226 0.00302 2.09069 A13 2.11629 -0.00087 0.00000 -0.01221 -0.01196 2.10433 A14 2.15152 0.00126 0.00000 0.00129 -0.00100 2.15052 A15 2.01480 -0.00041 0.00000 0.00876 0.00886 2.02366 A16 1.58250 0.00087 0.00000 -0.10194 -0.10295 1.47954 A17 2.03740 -0.00435 0.00000 -0.14160 -0.14276 1.89464 A18 1.77767 -0.00064 0.00000 -0.01140 -0.01234 1.76533 A19 1.79935 0.00314 0.00000 0.09591 0.09541 1.89476 A20 1.98242 0.00789 0.00000 0.02018 0.01907 2.00149 A21 2.00530 0.01009 0.00000 0.04191 0.04258 2.04789 A22 1.97496 0.00966 0.00000 0.03897 0.03940 2.01436 A23 1.89892 0.00787 0.00000 0.03676 0.03589 1.93481 A24 1.49943 -0.00188 0.00000 -0.00767 -0.00847 1.49096 A25 3.98772 0.01798 0.00000 0.06210 0.06165 4.04937 A26 3.87388 0.01752 0.00000 0.07573 0.07529 3.94917 A27 3.04365 -0.00480 0.00000 -0.10674 -0.10632 2.93733 A28 2.65928 -0.00157 0.00000 0.02023 0.02053 2.67981 D1 3.11227 -0.00142 0.00000 0.03332 0.03349 -3.13743 D2 -0.14149 -0.00013 0.00000 0.03030 0.03040 -0.11109 D3 -1.53633 0.00144 0.00000 0.02930 0.02907 -1.50726 D4 0.43476 0.00403 0.00000 0.00912 0.00926 0.44402 D5 -2.81900 0.00532 0.00000 0.00610 0.00617 -2.81283 D6 2.06934 0.00689 0.00000 0.00509 0.00484 2.07418 D7 0.10048 0.00194 0.00000 -0.00076 -0.00048 0.09999 D8 -3.07538 0.00055 0.00000 -0.03719 -0.03733 -3.11272 D9 -2.93018 0.00077 0.00000 0.00251 0.00290 -2.92728 D10 0.17714 -0.00062 0.00000 -0.03391 -0.03396 0.14319 D11 -1.19895 -0.00008 0.00000 -0.00277 -0.00229 -1.20124 D12 1.90837 -0.00147 0.00000 -0.03919 -0.03914 1.86923 D13 -0.67537 -0.00072 0.00000 -0.01546 -0.01584 -0.69121 D14 1.39465 -0.00440 0.00000 -0.03330 -0.03416 1.36049 D15 -2.79341 -0.00206 0.00000 -0.02255 -0.02289 -2.81630 D16 3.08503 0.00005 0.00000 -0.02783 -0.02855 3.05648 D17 -0.09489 -0.00070 0.00000 -0.09850 -0.09828 -0.19317 D18 -0.02180 0.00145 0.00000 0.00890 0.00838 -0.01342 D19 3.08147 0.00070 0.00000 -0.06177 -0.06135 3.02012 D20 1.31567 0.00325 0.00000 0.10208 0.10123 1.41691 D21 1.67719 0.00498 0.00000 0.12092 0.12017 1.79736 D22 -1.86220 0.00253 0.00000 0.03477 0.03406 -1.82813 D23 -1.50068 0.00426 0.00000 0.05360 0.05300 -1.44768 D24 -1.79919 0.00244 0.00000 -0.05510 -0.05478 -1.85397 D25 0.25925 0.01192 0.00000 -0.00279 -0.00138 0.25787 D26 -1.60917 -0.00238 0.00000 0.03220 0.03233 -1.57684 D27 2.01473 -0.00081 0.00000 0.01198 0.01180 2.02653 D28 2.75180 -0.00869 0.00000 -0.08029 -0.08031 2.67149 D29 0.09251 -0.00711 0.00000 -0.10052 -0.10084 -0.00832 D30 -0.29185 -0.00389 0.00000 0.02644 0.02601 -0.26584 D31 -2.95113 -0.00232 0.00000 0.00622 0.00548 -2.94565 D32 -1.54569 0.00012 0.00000 0.02630 0.02636 -1.51933 Item Value Threshold Converged? Maximum Force 0.027836 0.000450 NO RMS Force 0.006039 0.000300 NO Maximum Displacement 0.155734 0.001800 NO RMS Displacement 0.041414 0.001200 NO Predicted change in Energy=-1.160942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214879 -0.263321 0.290523 2 6 0 -1.862360 0.967484 0.259798 3 1 0 -0.118234 -0.301198 0.366309 4 1 0 -1.681286 -1.157937 -0.157125 5 6 0 -3.255523 1.017330 0.168598 6 1 0 -1.296052 1.896740 0.415385 7 6 0 -4.013715 -0.130272 0.225533 8 1 0 -3.752030 1.999221 0.117523 9 1 0 -5.108417 -0.075356 0.233158 10 1 0 -3.587708 -1.129387 0.166926 11 6 0 -3.184452 -0.872879 2.110691 12 6 0 -1.794425 -0.668843 2.075158 13 1 0 -3.764105 -0.016177 2.477680 14 1 0 -3.545864 -1.895575 1.968400 15 1 0 -1.181121 -1.577869 2.167966 16 1 0 -1.539156 0.338033 2.422013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391063 0.000000 3 H 1.099914 2.159369 0.000000 4 H 1.103748 2.173482 1.857718 0.000000 5 C 2.412294 1.397034 3.408840 2.704830 0.000000 6 H 2.165189 1.099286 2.494112 3.131649 2.161896 7 C 2.802750 2.415486 3.901770 2.577353 1.376622 8 H 3.403845 2.157679 4.307934 3.785639 1.101471 9 H 3.898495 3.409562 4.997066 3.615181 2.152057 10 H 2.528964 2.717042 3.572521 1.933977 2.172267 11 C 2.750234 2.925862 3.573707 2.735645 2.711027 12 C 1.919698 2.444936 2.421764 2.288034 2.934785 13 H 3.367979 3.082729 4.222736 3.547386 2.580436 14 H 3.303485 3.735052 4.105775 2.922092 3.436365 15 H 2.292153 3.253308 2.450630 2.415069 3.877586 16 H 2.238310 2.275048 2.579448 2.984976 2.912944 6 7 8 9 10 6 H 0.000000 7 C 3.395661 0.000000 8 H 2.476097 2.148228 0.000000 9 H 4.296103 1.096105 2.481336 0.000000 10 H 3.804059 1.087726 3.133310 1.851466 0.000000 11 C 3.756449 2.189283 3.541726 2.804071 2.001658 12 C 3.096036 2.938779 3.844882 3.837673 2.658818 13 H 3.742138 2.268807 3.103597 2.616974 2.570979 14 H 4.674951 2.524434 4.317139 2.960715 1.958087 15 H 3.893284 3.727221 4.858957 4.628681 3.161797 16 H 2.552493 3.341747 3.600976 4.207327 3.381613 11 12 13 14 15 11 C 0.000000 12 C 1.405372 0.000000 13 H 1.097550 2.113679 0.000000 14 H 1.093971 2.140983 1.959370 0.000000 15 H 2.124530 1.100492 3.034240 2.394322 0.000000 16 H 2.066453 1.095112 2.253655 3.036717 1.965556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655941 -1.182560 0.615541 2 6 0 -0.409038 -1.280815 -0.273965 3 1 0 1.435266 -1.958722 0.621500 4 1 0 0.553205 -0.619427 1.559250 5 6 0 -1.397110 -0.293258 -0.286283 6 1 0 -0.422343 -2.070034 -1.039071 7 6 0 -1.279432 0.840520 0.485590 8 1 0 -2.248507 -0.399006 -0.977063 9 1 0 -2.019330 1.645676 0.409943 10 1 0 -0.526966 0.957072 1.262352 11 6 0 0.697320 1.427699 -0.249688 12 6 0 1.483515 0.265893 -0.334378 13 1 0 0.089527 1.635566 -1.139630 14 1 0 0.899537 2.111737 0.579753 15 1 0 2.397808 0.268649 0.278112 16 1 0 1.334625 -0.236391 -1.296051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5244741 4.0449726 2.6050613 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0147113448 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 -0.005096 0.001790 0.030245 Ang= -3.52 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) = 0.136645968022 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0064 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 -0.000456036 -0.005024381 0.011389263 2 6 -0.004684818 0.010428711 -0.022014181 3 1 0.000902041 0.000181662 -0.000762120 4 1 0.004117282 0.000706011 -0.006370067 5 6 0.001692359 0.004086730 -0.007400169 6 1 0.000304875 0.000192086 -0.001586962 7 6 -0.001776544 0.004795545 0.006738292 8 1 0.000034386 0.000004837 0.001459027 9 1 -0.000169829 -0.000520376 0.002312643 10 1 -0.002525391 -0.008284533 -0.024429794 11 6 0.015643498 0.008489553 0.002004849 12 6 -0.019171699 -0.009772918 -0.002866501 13 1 -0.010205211 -0.010852788 0.008868291 14 1 -0.009452287 0.001825424 0.008498087 15 1 0.008082287 0.006509371 0.005740261 16 1 0.017665088 -0.002764934 0.018419082 ------------------------------------------------------------------- Cartesian Forces: Max 0.024429794 RMS 0.008797801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020630220 RMS 0.004797192 Search for a saddle point. Step number 10 out of a maximum of 87 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 --- -0.26954 -0.00082 0.00523 0.00962 0.01214 Eigenvalues --- 0.01308 0.01578 0.01888 0.02115 0.02484 Eigenvalues --- 0.02673 0.03353 0.03763 0.04859 0.05716 Eigenvalues --- 0.08107 0.08891 0.09845 0.10048 0.10658 Eigenvalues --- 0.11323 0.12463 0.12664 0.15228 0.16318 Eigenvalues --- 0.16868 0.18903 0.26356 0.28062 0.29261 Eigenvalues --- 0.29969 0.32210 0.35011 0.35229 0.35769 Eigenvalues --- 0.36571 0.37305 0.38560 0.46681 0.52143 Eigenvalues --- 0.78570 0.84498 Eigenvectors required to have negative eigenvalues: R13 A28 D13 D6 R6 1 -0.30685 0.24177 -0.23891 -0.23450 0.23004 D27 R4 D31 A24 R1 1 -0.22345 0.20332 -0.20275 0.19085 -0.18574 RFO step: Lambda0=2.428066060D-04 Lambda=-2.45657798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.04874940 RMS(Int)= 0.00172804 Iteration 2 RMS(Cart)= 0.00230998 RMS(Int)= 0.00059876 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00059875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62873 0.00588 0.00000 -0.00302 -0.00302 2.62571 R2 2.07854 0.00084 0.00000 -0.00073 -0.00073 2.07780 R3 2.08578 0.00027 0.00000 -0.00301 -0.00301 2.08278 R4 2.64001 0.00268 0.00000 -0.00784 -0.00799 2.63202 R5 2.07735 0.00009 0.00000 0.00286 0.00286 2.08021 R6 4.29922 0.02063 0.00000 0.11285 0.11271 4.41193 R7 2.60144 0.00671 0.00000 0.01072 0.01074 2.61218 R8 2.08148 -0.00008 0.00000 0.00047 0.00047 2.08195 R9 2.07134 0.00016 0.00000 0.00048 0.00048 2.07182 R10 2.05550 0.00759 0.00000 -0.00024 -0.00008 2.05543 R11 3.78258 0.01373 0.00000 0.11031 0.11049 3.89307 R12 3.70025 0.00792 0.00000 0.08754 0.08776 3.78801 R13 2.65577 0.00393 0.00000 -0.00085 -0.00072 2.65505 R14 2.07407 -0.00012 0.00000 0.00042 0.00042 2.07449 R15 2.06731 -0.00184 0.00000 0.00163 0.00106 2.06837 R16 2.07963 -0.00039 0.00000 -0.00421 -0.00421 2.07542 R17 2.06946 0.00587 0.00000 0.00256 0.00251 2.07197 A1 2.08986 -0.00162 0.00000 -0.00133 -0.00135 2.08850 A2 2.10773 0.00126 0.00000 0.01173 0.01170 2.11943 A3 2.00572 -0.00131 0.00000 -0.00574 -0.00577 1.99995 A4 2.09114 0.00319 0.00000 0.02612 0.02499 2.11614 A5 2.10021 -0.00302 0.00000 -0.01806 -0.01792 2.08229 A6 1.23246 -0.00104 0.00000 -0.02542 -0.02457 1.20789 A7 2.08611 -0.00024 0.00000 -0.01119 -0.01063 2.07548 A8 1.78604 -0.00015 0.00000 -0.02804 -0.02766 1.75838 A9 1.59698 0.00025 0.00000 0.02569 0.02536 1.62234 A10 2.11390 0.00126 0.00000 0.00762 0.00619 2.12009 A11 2.07642 -0.00080 0.00000 -0.00311 -0.00257 2.07384 A12 2.09069 -0.00057 0.00000 -0.00623 -0.00568 2.08501 A13 2.10433 0.00065 0.00000 -0.00490 -0.00490 2.09943 A14 2.15052 -0.00050 0.00000 0.00115 -0.00047 2.15005 A15 2.02366 -0.00026 0.00000 -0.00171 -0.00172 2.02194 A16 1.47954 -0.00036 0.00000 -0.10831 -0.10834 1.37120 A17 1.89464 -0.00341 0.00000 -0.13140 -0.13112 1.76353 A18 1.76533 -0.00050 0.00000 -0.00153 -0.00169 1.76365 A19 1.89476 0.00266 0.00000 0.07668 0.07561 1.97038 A20 2.00149 0.00574 0.00000 0.01938 0.01807 2.01955 A21 2.04789 0.00660 0.00000 0.01956 0.01977 2.06766 A22 2.01436 0.00796 0.00000 0.03804 0.03867 2.05303 A23 1.93481 0.00472 0.00000 0.02422 0.02296 1.95777 A24 1.49096 -0.00192 0.00000 -0.01248 -0.01281 1.47815 A25 4.04937 0.01234 0.00000 0.03894 0.03784 4.08721 A26 3.94917 0.01267 0.00000 0.06226 0.06163 4.01080 A27 2.93733 -0.00380 0.00000 -0.09596 -0.09591 2.84142 A28 2.67981 -0.00168 0.00000 0.02148 0.02143 2.70125 D1 -3.13743 0.00050 0.00000 0.07186 0.07207 -3.06536 D2 -0.11109 -0.00025 0.00000 0.03962 0.03974 -0.07135 D3 -1.50726 -0.00128 0.00000 0.01596 0.01564 -1.49163 D4 0.44402 0.00518 0.00000 0.06114 0.06135 0.50536 D5 -2.81283 0.00443 0.00000 0.02891 0.02902 -2.78381 D6 2.07418 0.00341 0.00000 0.00524 0.00491 2.07910 D7 0.09999 0.00022 0.00000 -0.03405 -0.03439 0.06560 D8 -3.11272 -0.00158 0.00000 -0.06240 -0.06269 3.10777 D9 -2.92728 0.00115 0.00000 -0.00159 -0.00169 -2.92898 D10 0.14319 -0.00065 0.00000 -0.02994 -0.02999 0.11320 D11 -1.20124 0.00128 0.00000 0.00848 0.00858 -1.19266 D12 1.86923 -0.00051 0.00000 -0.01987 -0.01972 1.84951 D13 -0.69121 -0.00616 0.00000 -0.06969 -0.07062 -0.76183 D14 1.36049 -0.00279 0.00000 -0.03562 -0.03636 1.32413 D15 -2.81630 -0.00300 0.00000 -0.04478 -0.04534 -2.86164 D16 3.05648 -0.00124 0.00000 -0.04030 -0.04026 3.01622 D17 -0.19317 -0.00252 0.00000 -0.10338 -0.10337 -0.29654 D18 -0.01342 0.00057 0.00000 -0.01185 -0.01192 -0.02534 D19 3.02012 -0.00070 0.00000 -0.07494 -0.07502 2.94510 D20 1.41691 0.00301 0.00000 0.09307 0.09197 1.50887 D21 1.79736 0.00293 0.00000 0.09039 0.09172 1.88909 D22 -1.82813 0.00184 0.00000 0.03248 0.03125 -1.79688 D23 -1.44768 0.00176 0.00000 0.02980 0.03101 -1.41667 D24 -1.85397 0.00300 0.00000 -0.03351 -0.03322 -1.88720 D25 0.25787 0.01044 0.00000 0.02090 0.02290 0.28077 D26 -1.57684 -0.00114 0.00000 0.04441 0.04462 -1.53222 D27 2.02653 0.00054 0.00000 0.02293 0.02319 2.04972 D28 2.67149 -0.00658 0.00000 -0.05455 -0.05461 2.61688 D29 -0.00832 -0.00490 0.00000 -0.07603 -0.07604 -0.08436 D30 -0.26584 -0.00278 0.00000 0.04141 0.04130 -0.22453 D31 -2.94565 -0.00111 0.00000 0.01993 0.01987 -2.92578 D32 -1.51933 -0.00152 0.00000 0.01535 0.01571 -1.50362 Item Value Threshold Converged? Maximum Force 0.020630 0.000450 NO RMS Force 0.004797 0.000300 NO Maximum Displacement 0.173007 0.001800 NO RMS Displacement 0.049042 0.001200 NO Predicted change in Energy=-1.004248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175443 -0.247714 0.279312 2 6 0 -1.856861 0.961544 0.216243 3 1 0 -0.081741 -0.250753 0.392302 4 1 0 -1.593374 -1.166735 -0.162826 5 6 0 -3.248005 1.005029 0.163935 6 1 0 -1.299537 1.901600 0.348332 7 6 0 -4.009725 -0.145278 0.249678 8 1 0 -3.748478 1.986374 0.147350 9 1 0 -5.101632 -0.081113 0.324710 10 1 0 -3.602865 -1.141824 0.093420 11 6 0 -3.218046 -0.852983 2.096568 12 6 0 -1.823590 -0.681945 2.080959 13 1 0 -3.794768 -0.024015 2.527043 14 1 0 -3.621466 -1.861797 1.964096 15 1 0 -1.199146 -1.582504 2.153365 16 1 0 -1.524650 0.312109 2.434049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389465 0.000000 3 H 1.099527 2.156783 0.000000 4 H 1.102157 2.177772 1.852626 0.000000 5 C 2.424498 1.392806 3.413849 2.749751 0.000000 6 H 2.154000 1.100801 2.473375 3.124469 2.152759 7 C 2.836288 2.420950 3.931987 2.655615 1.382308 8 H 3.410142 2.152496 4.302290 3.831811 1.101720 9 H 3.929984 3.409903 5.023211 3.704611 2.154410 10 H 2.593523 2.736380 3.644399 2.025916 2.177125 11 C 2.800178 2.946346 3.619891 2.800511 2.681077 12 C 1.963309 2.485825 2.464046 2.307074 2.924007 13 H 3.458786 3.172791 4.288950 3.658871 2.634798 14 H 3.380354 3.760330 4.194717 3.019945 3.405693 15 H 2.300935 3.264539 2.474569 2.386005 3.853697 16 H 2.253495 2.334693 2.562719 2.989224 2.933173 6 7 8 9 10 6 H 0.000000 7 C 3.397729 0.000000 8 H 2.458636 2.150037 0.000000 9 H 4.288080 1.096361 2.477293 0.000000 10 H 3.825275 1.087684 3.132049 1.850650 0.000000 11 C 3.784803 2.130400 3.484645 2.698733 2.060125 12 C 3.154574 2.901859 3.816276 3.767090 2.706957 13 H 3.831573 2.290699 3.115564 2.561528 2.684929 14 H 4.707995 2.456912 4.257360 2.837132 2.004529 15 H 3.925202 3.686327 4.822870 4.563722 3.196160 16 H 2.631990 3.340102 3.602438 4.171179 3.451296 11 12 13 14 15 11 C 0.000000 12 C 1.404993 0.000000 13 H 1.097772 2.125419 0.000000 14 H 1.094533 2.153617 1.929867 0.000000 15 H 2.147414 1.098263 3.050538 2.445704 0.000000 16 H 2.083009 1.096441 2.296751 3.056692 1.942755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782309 -1.167522 0.584856 2 6 0 -0.303439 -1.330089 -0.266810 3 1 0 1.630714 -1.864276 0.524016 4 1 0 0.680708 -0.652121 1.553768 5 6 0 -1.354033 -0.415775 -0.280653 6 1 0 -0.270299 -2.114518 -1.038390 7 6 0 -1.325059 0.728605 0.494155 8 1 0 -2.179495 -0.565984 -0.994682 9 1 0 -2.103998 1.491984 0.382289 10 1 0 -0.648837 0.860861 1.335754 11 6 0 0.523393 1.497672 -0.234107 12 6 0 1.441829 0.438872 -0.331176 13 1 0 -0.056668 1.709701 -1.141674 14 1 0 0.633021 2.209530 0.590055 15 1 0 2.347858 0.492234 0.287245 16 1 0 1.377000 -0.077994 -1.295971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069160 4.1158687 2.5824090 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 143.7197557118 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998845 -0.008016 -0.003227 -0.047260 Ang= -5.51 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) = 0.127251877367 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0059 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 -0.003641316 -0.008527536 0.011906438 2 6 -0.005584313 0.011564077 -0.015996927 3 1 0.000789374 0.000286012 -0.000524043 4 1 0.001818429 0.000949302 -0.005668606 5 6 0.003219188 0.003483208 -0.007561694 6 1 0.000125285 0.000567948 -0.001772270 7 6 0.002260470 0.001472184 0.012285126 8 1 0.000026672 -0.000079235 0.000909718 9 1 -0.000295672 -0.000371730 0.001074250 10 1 -0.001237028 -0.007034391 -0.023291555 11 6 0.009379552 0.008025346 -0.000851913 12 6 -0.012346066 -0.003206175 -0.007320591 13 1 -0.007287396 -0.007952537 0.007189683 14 1 -0.006010281 0.000424261 0.007701159 15 1 0.005081897 0.003729976 0.005692642 16 1 0.013701206 -0.003330710 0.016228585 ------------------------------------------------------------------- Cartesian Forces: Max 0.023291555 RMS 0.007486570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014615080 RMS 0.003612158 Search for a saddle point. Step number 11 out of a maximum of 87 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 --- -0.26939 -0.00073 0.00593 0.00947 0.01270 Eigenvalues --- 0.01285 0.01613 0.01880 0.02115 0.02470 Eigenvalues --- 0.03032 0.03347 0.03734 0.05124 0.05721 Eigenvalues --- 0.07983 0.08837 0.09783 0.10059 0.10605 Eigenvalues --- 0.11310 0.12477 0.12625 0.15198 0.16589 Eigenvalues --- 0.16649 0.19026 0.26290 0.28051 0.29267 Eigenvalues --- 0.29970 0.32066 0.34999 0.35226 0.35768 Eigenvalues --- 0.36536 0.37296 0.38498 0.46569 0.52262 Eigenvalues --- 0.78561 0.84511 Eigenvectors required to have negative eigenvalues: R13 A28 D6 D27 D13 1 0.30549 -0.23618 0.23330 0.22636 0.22161 R6 D31 R4 A24 R1 1 -0.21011 0.20624 -0.20424 -0.19051 0.18377 RFO step: Lambda0=9.789793704D-05 Lambda=-1.65538737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.03570056 RMS(Int)= 0.00172808 Iteration 2 RMS(Cart)= 0.00209746 RMS(Int)= 0.00055821 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00055820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 0.00610 0.00000 -0.00521 -0.00521 2.62050 R2 2.07780 0.00073 0.00000 -0.00110 -0.00110 2.07671 R3 2.08278 0.00079 0.00000 -0.00300 -0.00300 2.07978 R4 2.63202 -0.00204 0.00000 -0.00074 -0.00101 2.63101 R5 2.08021 0.00034 0.00000 -0.00015 -0.00015 2.08006 R6 4.41193 0.01462 0.00000 0.10517 0.10533 4.51726 R7 2.61218 0.00535 0.00000 0.00275 0.00237 2.61455 R8 2.08195 -0.00010 0.00000 -0.00091 -0.00091 2.08104 R9 2.07182 0.00035 0.00000 -0.00018 -0.00018 2.07165 R10 2.05543 0.00589 0.00000 0.00645 0.00635 2.06177 R11 3.89307 0.00901 0.00000 0.10382 0.10319 3.99626 R12 3.78801 0.00604 0.00000 0.13021 0.13079 3.91880 R13 2.65505 0.00199 0.00000 -0.01130 -0.01100 2.64406 R14 2.07449 0.00064 0.00000 0.00111 0.00111 2.07560 R15 2.06837 -0.00056 0.00000 0.00170 0.00172 2.07009 R16 2.07542 0.00021 0.00000 -0.00181 -0.00181 2.07360 R17 2.07197 0.00296 0.00000 0.00174 0.00202 2.07400 A1 2.08850 -0.00040 0.00000 0.00413 0.00394 2.09244 A2 2.11943 -0.00128 0.00000 0.00470 0.00451 2.12394 A3 1.99995 0.00021 0.00000 0.00420 0.00399 2.00395 A4 2.11614 -0.00345 0.00000 -0.01015 -0.01063 2.10551 A5 2.08229 0.00161 0.00000 0.00410 0.00418 2.08647 A6 1.20789 -0.00247 0.00000 -0.00089 -0.00111 1.20678 A7 2.07548 0.00175 0.00000 0.00621 0.00657 2.08205 A8 1.75838 0.00188 0.00000 -0.01157 -0.01215 1.74622 A9 1.62234 -0.00035 0.00000 0.01221 0.01272 1.63506 A10 2.12009 -0.00180 0.00000 -0.01026 -0.01203 2.10806 A11 2.07384 0.00070 0.00000 0.00062 0.00147 2.07531 A12 2.08501 0.00104 0.00000 0.00848 0.00927 2.09428 A13 2.09943 0.00029 0.00000 -0.00046 -0.00083 2.09860 A14 2.15005 -0.00049 0.00000 -0.01945 -0.02108 2.12897 A15 2.02194 -0.00024 0.00000 0.00879 0.00819 2.03013 A16 1.37120 -0.00256 0.00000 -0.09778 -0.09933 1.27187 A17 1.76353 -0.00400 0.00000 -0.13236 -0.13291 1.63061 A18 1.76365 -0.00089 0.00000 -0.02028 -0.02054 1.74311 A19 1.97038 0.00249 0.00000 0.06799 0.06776 2.03814 A20 2.01955 0.00460 0.00000 0.00825 0.00772 2.02727 A21 2.06766 0.00288 0.00000 0.01367 0.01391 2.08157 A22 2.05303 0.00306 0.00000 0.03230 0.03253 2.08555 A23 1.95777 0.00638 0.00000 0.03831 0.03786 1.99563 A24 1.47815 -0.00337 0.00000 -0.00898 -0.01034 1.46781 A25 4.08721 0.00748 0.00000 0.02193 0.02163 4.10885 A26 4.01080 0.00944 0.00000 0.07061 0.07038 4.08118 A27 2.84142 -0.00375 0.00000 -0.08776 -0.08745 2.75396 A28 2.70125 -0.00270 0.00000 0.03340 0.03372 2.73497 D1 -3.06536 -0.00089 0.00000 0.02689 0.02716 -3.03821 D2 -0.07135 -0.00150 0.00000 0.02862 0.02875 -0.04259 D3 -1.49163 0.00123 0.00000 0.01597 0.01563 -1.47600 D4 0.50536 0.00303 0.00000 -0.00939 -0.00917 0.49619 D5 -2.78381 0.00243 0.00000 -0.00766 -0.00757 -2.79138 D6 2.07910 0.00515 0.00000 -0.02031 -0.02069 2.05840 D7 0.06560 -0.00161 0.00000 -0.00081 -0.00044 0.06516 D8 3.10777 -0.00226 0.00000 -0.01388 -0.01393 3.09384 D9 -2.92898 -0.00100 0.00000 -0.00237 -0.00185 -2.93082 D10 0.11320 -0.00164 0.00000 -0.01544 -0.01533 0.09787 D11 -1.19266 0.00020 0.00000 0.00693 0.00776 -1.18491 D12 1.84951 -0.00044 0.00000 -0.00614 -0.00573 1.84378 D13 -0.76183 0.00158 0.00000 -0.04693 -0.04718 -0.80901 D14 1.32413 -0.00274 0.00000 -0.05399 -0.05450 1.26963 D15 -2.86164 -0.00070 0.00000 -0.04651 -0.04671 -2.90835 D16 3.01622 -0.00035 0.00000 -0.00722 -0.00792 3.00830 D17 -0.29654 -0.00357 0.00000 -0.08654 -0.08629 -0.38282 D18 -0.02534 0.00031 0.00000 0.00638 0.00617 -0.01917 D19 2.94510 -0.00291 0.00000 -0.07294 -0.07220 2.87289 D20 1.50887 0.00420 0.00000 0.09097 0.08938 1.59826 D21 1.88909 0.00382 0.00000 0.10329 0.10283 1.99191 D22 -1.79688 0.00117 0.00000 0.01420 0.01322 -1.78366 D23 -1.41667 0.00079 0.00000 0.02652 0.02667 -1.39000 D24 -1.88720 0.00131 0.00000 -0.06145 -0.06087 -1.94807 D25 0.28077 0.00759 0.00000 -0.02898 -0.02825 0.25252 D26 -1.53222 -0.00074 0.00000 0.05084 0.05065 -1.48156 D27 2.04972 0.00196 0.00000 0.01745 0.01693 2.06665 D28 2.61688 -0.00566 0.00000 -0.02330 -0.02321 2.59367 D29 -0.08436 -0.00296 0.00000 -0.05670 -0.05694 -0.14130 D30 -0.22453 -0.00190 0.00000 0.06446 0.06424 -0.16029 D31 -2.92578 0.00080 0.00000 0.03107 0.03051 -2.89526 D32 -1.50362 0.00008 0.00000 0.02815 0.02797 -1.47565 Item Value Threshold Converged? Maximum Force 0.014615 0.000450 NO RMS Force 0.003612 0.000300 NO Maximum Displacement 0.136271 0.001800 NO RMS Displacement 0.036719 0.001200 NO Predicted change in Energy=-6.544866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171703 -0.237355 0.251152 2 6 0 -1.851547 0.970134 0.198783 3 1 0 -0.079608 -0.246073 0.373357 4 1 0 -1.596175 -1.158857 -0.175357 5 6 0 -3.243153 1.000086 0.167862 6 1 0 -1.295174 1.912028 0.320742 7 6 0 -3.978889 -0.167525 0.265929 8 1 0 -3.754839 1.975215 0.172422 9 1 0 -5.069749 -0.125948 0.366418 10 1 0 -3.552433 -1.141523 0.021308 11 6 0 -3.242837 -0.827811 2.089596 12 6 0 -1.850882 -0.686714 2.105125 13 1 0 -3.816883 -0.017274 2.558522 14 1 0 -3.678638 -1.826243 1.974673 15 1 0 -1.217707 -1.581516 2.155037 16 1 0 -1.499110 0.289370 2.462965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386708 0.000000 3 H 1.098945 2.156248 0.000000 4 H 1.100570 2.176648 1.853170 0.000000 5 C 2.414354 1.392271 3.406341 2.737036 0.000000 6 H 2.154051 1.100723 2.477453 3.125228 2.156301 7 C 2.808094 2.413371 3.901551 2.618167 1.383560 8 H 3.402097 2.152534 4.299049 3.821412 1.101236 9 H 3.901341 3.403868 4.991592 3.664169 2.154955 10 H 2.556996 2.717279 3.603649 1.966195 2.168783 11 C 2.831627 2.956935 3.645533 2.819769 2.652220 12 C 2.024951 2.525725 2.516068 2.342732 2.921763 13 H 3.517012 3.225816 4.335265 3.702546 2.660722 14 H 3.432173 3.783089 4.244309 3.066705 3.382654 15 H 2.331022 3.277133 2.500611 2.398460 3.836140 16 H 2.297118 2.390434 2.582275 3.011233 2.968889 6 7 8 9 10 6 H 0.000000 7 C 3.395566 0.000000 8 H 2.464943 2.156450 0.000000 9 H 4.289854 1.096268 2.486264 0.000000 10 H 3.809075 1.091044 3.126957 1.858155 0.000000 11 C 3.798546 2.074491 3.434335 2.607597 2.114729 12 C 3.200983 2.860177 3.800824 3.701171 2.728447 13 H 3.884441 2.303215 3.109233 2.527212 2.787709 14 H 4.731919 2.400271 4.207731 2.722623 2.073741 15 H 3.946580 3.632111 4.797723 4.489551 3.193327 16 H 2.695131 3.344402 3.630011 4.161426 3.496467 11 12 13 14 15 11 C 0.000000 12 C 1.399174 0.000000 13 H 1.098358 2.125765 0.000000 14 H 1.095443 2.157831 1.905875 0.000000 15 H 2.161830 1.097303 3.060290 2.479638 0.000000 16 H 2.104301 1.097512 2.339922 3.076457 1.916826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212733 -1.405796 0.581611 2 6 0 -0.828286 -1.101016 -0.282304 3 1 0 0.715029 -2.380707 0.511406 4 1 0 0.329678 -0.894502 1.549163 5 6 0 -1.394147 0.171051 -0.290509 6 1 0 -1.117540 -1.824148 -1.060122 7 6 0 -0.881485 1.179240 0.506342 8 1 0 -2.188492 0.395616 -1.019418 9 1 0 -1.250452 2.206350 0.402845 10 1 0 -0.285224 0.966692 1.394977 11 6 0 1.060490 1.173297 -0.223185 12 6 0 1.509933 -0.147289 -0.331546 13 1 0 0.664023 1.626687 -1.141686 14 1 0 1.435185 1.801275 0.592439 15 1 0 2.337919 -0.489843 0.301833 16 1 0 1.284449 -0.624344 -1.293891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3870589 4.1277544 2.5929079 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 143.6763795305 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978347 -0.006587 0.001675 0.206860 Ang= -23.89 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) = 0.121161708099 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -0.000202315 -0.007579160 0.012560309 2 6 -0.005693194 0.009701594 -0.013017303 3 1 0.000475811 0.000088693 -0.000369920 4 1 0.002149150 0.000388537 -0.004751615 5 6 0.004753341 0.007798042 -0.007324660 6 1 -0.000142518 0.000510306 -0.001585853 7 6 0.001718702 -0.002657170 0.013636990 8 1 -0.000329530 -0.000333426 0.000937440 9 1 -0.000713190 -0.000627423 0.000062100 10 1 -0.003221355 -0.005578435 -0.019832744 11 6 0.002634882 0.006568470 -0.000310069 12 6 -0.003893640 -0.000517681 -0.009076202 13 1 -0.005924261 -0.005290828 0.005721115 14 1 -0.003751753 -0.000853470 0.006468918 15 1 0.002708872 0.001916250 0.004330938 16 1 0.009430999 -0.003534298 0.012550556 ------------------------------------------------------------------- Cartesian Forces: Max 0.019832744 RMS 0.006292851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009326564 RMS 0.002977177 Search for a saddle point. Step number 12 out of a maximum of 87 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 --- -0.26786 0.00198 0.00598 0.00933 0.01259 Eigenvalues --- 0.01348 0.01610 0.01868 0.02107 0.02439 Eigenvalues --- 0.02900 0.03357 0.03790 0.05047 0.05688 Eigenvalues --- 0.08018 0.08892 0.09694 0.10113 0.10486 Eigenvalues --- 0.11366 0.12475 0.12594 0.15245 0.16380 Eigenvalues --- 0.16664 0.19069 0.26247 0.28051 0.29241 Eigenvalues --- 0.29968 0.31889 0.34970 0.35214 0.35762 Eigenvalues --- 0.36500 0.37287 0.38465 0.46380 0.52293 Eigenvalues --- 0.78655 0.84588 Eigenvectors required to have negative eigenvalues: R13 A28 D6 D27 D13 1 0.30408 -0.23202 0.23201 0.22773 0.21510 D31 R4 R6 A24 A16 1 0.21064 -0.20480 -0.19826 -0.18861 -0.18682 RFO step: Lambda0=3.035373016D-04 Lambda=-1.12821202D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03886246 RMS(Int)= 0.00130011 Iteration 2 RMS(Cart)= 0.00149708 RMS(Int)= 0.00047830 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00047829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62050 0.00765 0.00000 -0.00571 -0.00571 2.61479 R2 2.07671 0.00043 0.00000 -0.00071 -0.00071 2.07600 R3 2.07978 0.00069 0.00000 -0.00119 -0.00119 2.07858 R4 2.63101 -0.00072 0.00000 0.00162 0.00151 2.63252 R5 2.08006 0.00019 0.00000 0.00193 0.00193 2.08199 R6 4.51726 0.00933 0.00000 0.14614 0.14590 4.66316 R7 2.61455 0.00871 0.00000 0.00785 0.00807 2.62262 R8 2.08104 -0.00014 0.00000 0.00038 0.00038 2.08141 R9 2.07165 0.00069 0.00000 0.00292 0.00292 2.07456 R10 2.06177 0.00396 0.00000 0.00757 0.00784 2.06961 R11 3.99626 0.00683 0.00000 0.15237 0.15277 4.14903 R12 3.91880 0.00463 0.00000 0.11825 0.11823 4.03703 R13 2.64406 0.00563 0.00000 -0.01767 -0.01759 2.62647 R14 2.07560 0.00163 0.00000 0.00373 0.00373 2.07932 R15 2.07009 0.00065 0.00000 0.00742 0.00689 2.07698 R16 2.07360 0.00020 0.00000 -0.00022 -0.00022 2.07338 R17 2.07400 0.00300 0.00000 0.00391 0.00373 2.07772 A1 2.09244 -0.00060 0.00000 0.00400 0.00396 2.09640 A2 2.12394 0.00001 0.00000 0.00228 0.00223 2.12617 A3 2.00395 -0.00045 0.00000 -0.00077 -0.00081 2.00313 A4 2.10551 -0.00001 0.00000 0.01393 0.01324 2.11875 A5 2.08647 -0.00026 0.00000 -0.00710 -0.00695 2.07952 A6 1.20678 -0.00427 0.00000 -0.02486 -0.02440 1.18237 A7 2.08205 0.00002 0.00000 -0.00885 -0.00841 2.07364 A8 1.74622 0.00176 0.00000 -0.01490 -0.01471 1.73151 A9 1.63506 0.00079 0.00000 0.02741 0.02713 1.66220 A10 2.10806 -0.00061 0.00000 0.01124 0.01063 2.11869 A11 2.07531 0.00047 0.00000 -0.00345 -0.00338 2.07193 A12 2.09428 0.00001 0.00000 -0.01100 -0.01089 2.08339 A13 2.09860 0.00083 0.00000 -0.01179 -0.01303 2.08557 A14 2.12897 -0.00082 0.00000 -0.00066 -0.00251 2.12646 A15 2.03013 -0.00076 0.00000 -0.00813 -0.00932 2.02081 A16 1.27187 -0.00246 0.00000 -0.08771 -0.08720 1.18467 A17 1.63061 -0.00259 0.00000 -0.09879 -0.09800 1.53262 A18 1.74311 -0.00048 0.00000 0.01270 0.01286 1.75597 A19 2.03814 0.00214 0.00000 0.00731 0.00633 2.04447 A20 2.02727 0.00311 0.00000 0.02908 0.02864 2.05591 A21 2.08157 0.00128 0.00000 0.00959 0.00953 2.09111 A22 2.08555 0.00150 0.00000 0.03007 0.03051 2.11606 A23 1.99563 0.00377 0.00000 0.03100 0.03012 2.02575 A24 1.46781 -0.00282 0.00000 -0.00822 -0.00865 1.45916 A25 4.10885 0.00439 0.00000 0.03867 0.03817 4.14702 A26 4.08118 0.00527 0.00000 0.06107 0.06063 4.14181 A27 2.75396 -0.00311 0.00000 -0.03405 -0.03424 2.71972 A28 2.73497 -0.00258 0.00000 0.03123 0.03118 2.76615 D1 -3.03821 0.00057 0.00000 0.04807 0.04815 -2.99006 D2 -0.04259 -0.00138 0.00000 0.03135 0.03138 -0.01121 D3 -1.47600 0.00019 0.00000 0.00964 0.00954 -1.46646 D4 0.49619 0.00379 0.00000 0.03172 0.03179 0.52798 D5 -2.79138 0.00184 0.00000 0.01500 0.01502 -2.77636 D6 2.05840 0.00341 0.00000 -0.00672 -0.00682 2.05158 D7 0.06516 -0.00234 0.00000 -0.00815 -0.00838 0.05677 D8 3.09384 -0.00364 0.00000 -0.04148 -0.04158 3.05226 D9 -2.93082 -0.00037 0.00000 0.00839 0.00821 -2.92261 D10 0.09787 -0.00167 0.00000 -0.02493 -0.02498 0.07288 D11 -1.18491 0.00163 0.00000 0.02931 0.02903 -1.15587 D12 1.84378 0.00032 0.00000 -0.00402 -0.00416 1.83962 D13 -0.80901 -0.00082 0.00000 -0.06936 -0.07004 -0.87905 D14 1.26963 -0.00139 0.00000 -0.04920 -0.04980 1.21983 D15 -2.90835 -0.00086 0.00000 -0.05431 -0.05469 -2.96304 D16 3.00830 -0.00108 0.00000 -0.01575 -0.01564 2.99266 D17 -0.38282 -0.00474 0.00000 -0.11595 -0.11581 -0.49864 D18 -0.01917 0.00021 0.00000 0.01743 0.01727 -0.00189 D19 2.87289 -0.00345 0.00000 -0.08277 -0.08290 2.78999 D20 1.59826 0.00321 0.00000 0.08237 0.08181 1.68006 D21 1.99191 0.00258 0.00000 0.07392 0.07519 2.06710 D22 -1.78366 -0.00009 0.00000 -0.01469 -0.01544 -1.79910 D23 -1.39000 -0.00072 0.00000 -0.02313 -0.02206 -1.41206 D24 -1.94807 0.00176 0.00000 -0.01036 -0.01001 -1.95808 D25 0.25252 0.00657 0.00000 0.04017 0.04063 0.29316 D26 -1.48156 -0.00005 0.00000 0.03956 0.03980 -1.44176 D27 2.06665 0.00253 0.00000 0.00833 0.00863 2.07528 D28 2.59367 -0.00418 0.00000 0.00411 0.00392 2.59759 D29 -0.14130 -0.00160 0.00000 -0.02712 -0.02726 -0.16856 D30 -0.16029 -0.00107 0.00000 0.03817 0.03816 -0.12213 D31 -2.89526 0.00151 0.00000 0.00694 0.00698 -2.88828 D32 -1.47565 -0.00116 0.00000 0.01599 0.01603 -1.45962 Item Value Threshold Converged? Maximum Force 0.009327 0.000450 NO RMS Force 0.002977 0.000300 NO Maximum Displacement 0.124717 0.001800 NO RMS Displacement 0.038871 0.001200 NO Predicted change in Energy=-5.371417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139203 -0.216198 0.236845 2 6 0 -1.844979 0.971614 0.162201 3 1 0 -0.050759 -0.202243 0.385013 4 1 0 -1.535515 -1.153507 -0.180595 5 6 0 -3.237921 0.988837 0.154391 6 1 0 -1.302753 1.925288 0.263854 7 6 0 -3.976084 -0.178766 0.288140 8 1 0 -3.755247 1.960888 0.179932 9 1 0 -5.064351 -0.118182 0.419273 10 1 0 -3.589581 -1.147932 -0.044689 11 6 0 -3.257418 -0.817732 2.100346 12 6 0 -1.872302 -0.706990 2.130737 13 1 0 -3.846365 -0.023450 2.583030 14 1 0 -3.724131 -1.805900 1.983307 15 1 0 -1.230681 -1.596706 2.154135 16 1 0 -1.472036 0.250975 2.492616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383687 0.000000 3 H 1.098571 2.155646 0.000000 4 H 1.099939 2.174722 1.851841 0.000000 5 C 2.421473 1.393071 3.410259 2.756817 0.000000 6 H 2.147893 1.101743 2.471550 3.119406 2.152626 7 C 2.837592 2.425045 3.926590 2.669496 1.387829 8 H 3.403914 2.151302 4.294697 3.841437 1.101435 9 H 3.930608 3.408534 5.014414 3.726181 2.152092 10 H 2.636616 2.752983 3.688120 2.058565 2.174645 11 C 2.884669 2.992182 3.688340 2.877566 2.655337 12 C 2.089291 2.587198 2.573002 2.378036 2.940526 13 H 3.587543 3.294862 4.389746 3.775537 2.700595 14 H 3.501305 3.816048 4.315080 3.146129 3.375188 15 H 2.364354 3.307783 2.542938 2.395895 3.835756 16 H 2.327560 2.467639 2.582136 3.020373 3.021603 6 7 8 9 10 6 H 0.000000 7 C 3.402107 0.000000 8 H 2.454187 2.153740 0.000000 9 H 4.283637 1.097812 2.468516 0.000000 10 H 3.843106 1.095191 3.121324 1.857577 0.000000 11 C 3.836349 2.051548 3.414170 2.565227 2.195573 12 C 3.276969 2.846065 3.803774 3.669467 2.806414 13 H 3.955518 2.303794 3.117817 2.484816 2.869722 14 H 4.768790 2.363184 4.176341 2.662853 2.136304 15 H 3.997849 3.609671 4.788255 4.460135 3.255861 16 H 2.792733 3.363725 3.672242 4.164103 3.588712 11 12 13 14 15 11 C 0.000000 12 C 1.389868 0.000000 13 H 1.100330 2.137457 0.000000 14 H 1.099089 2.158381 1.884605 0.000000 15 H 2.171947 1.097187 3.082351 2.508034 0.000000 16 H 2.117451 1.099484 2.391845 3.092258 1.893871 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 -1.060666 -1.009450 0.558970 2 6 0 -1.400183 0.035465 -0.282143 3 1 0 -1.548796 -1.987334 0.447931 4 1 0 -0.593432 -0.836280 1.539567 5 6 0 -0.679016 1.227332 -0.286418 6 1 0 -2.155324 -0.131021 -1.066924 7 6 0 0.449669 1.392176 0.504130 8 1 0 -0.933364 1.997037 -1.032086 9 1 0 1.074369 2.285604 0.374793 10 1 0 0.575260 0.856048 1.450827 11 6 0 1.584941 -0.158341 -0.214136 12 6 0 0.810724 -1.307659 -0.320864 13 1 0 1.759850 0.429171 -1.127899 14 1 0 2.309670 -0.061974 0.606521 15 1 0 0.984598 -2.173406 0.330342 16 1 0 0.294360 -1.454983 -1.280306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585861 4.0574464 2.5441022 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 143.1548861310 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890718 -0.003698 0.005168 0.454512 Ang= -54.07 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) = 0.116206154384 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.002018113 -0.005419456 0.007650145 2 6 -0.003649816 0.005483938 -0.007622812 3 1 0.000116593 0.000140798 0.000024066 4 1 0.000611973 0.000343221 -0.002408025 5 6 0.001391051 0.002805119 -0.004591215 6 1 -0.000349004 0.000543783 -0.001340164 7 6 0.005056660 0.000363498 0.007002605 8 1 0.000006425 -0.000001085 0.000484043 9 1 -0.000499630 -0.000839102 0.000119134 10 1 -0.001917571 -0.002345283 -0.012754972 11 6 -0.003335854 0.002447782 -0.001199468 12 6 0.002305113 0.003438542 -0.006558971 13 1 -0.002678511 -0.003311337 0.004175149 14 1 -0.001172040 -0.000705504 0.005615005 15 1 0.000352257 0.000637014 0.002255992 16 1 0.005780470 -0.003581926 0.009149489 ------------------------------------------------------------------- Cartesian Forces: Max 0.012754972 RMS 0.003989470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006067776 RMS 0.002092106 Search for a saddle point. Step number 13 out of a maximum of 87 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 --- -0.26522 0.00238 0.00859 0.00961 0.01202 Eigenvalues --- 0.01513 0.01609 0.01911 0.02088 0.02379 Eigenvalues --- 0.02839 0.03353 0.03778 0.05102 0.05662 Eigenvalues --- 0.07868 0.08852 0.09565 0.10104 0.10312 Eigenvalues --- 0.11332 0.12470 0.12528 0.15206 0.16038 Eigenvalues --- 0.16635 0.19315 0.26192 0.28032 0.29216 Eigenvalues --- 0.29961 0.31661 0.34932 0.35213 0.35756 Eigenvalues --- 0.36465 0.37276 0.38424 0.46207 0.52285 Eigenvalues --- 0.78609 0.84603 Eigenvectors required to have negative eigenvalues: R13 D6 D27 A28 D31 1 -0.30150 -0.23208 -0.22880 0.22804 -0.21225 R4 D13 A16 D17 A24 1 0.20500 -0.20275 0.19758 0.19082 0.18709 RFO step: Lambda0=3.375618727D-04 Lambda=-5.96501859D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.03157696 RMS(Int)= 0.00092452 Iteration 2 RMS(Cart)= 0.00106222 RMS(Int)= 0.00036681 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00036681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61479 0.00386 0.00000 -0.00824 -0.00824 2.60655 R2 2.07600 0.00012 0.00000 0.00022 0.00022 2.07622 R3 2.07858 0.00040 0.00000 -0.00139 -0.00139 2.07720 R4 2.63252 -0.00201 0.00000 0.00339 0.00293 2.63545 R5 2.08199 0.00018 0.00000 0.00047 0.00047 2.08247 R6 4.66316 0.00607 0.00000 0.16296 0.16296 4.82612 R7 2.62262 0.00206 0.00000 -0.01011 -0.01058 2.61203 R8 2.08141 0.00001 0.00000 -0.00004 -0.00004 2.08137 R9 2.07456 0.00046 0.00000 0.00038 0.00038 2.07495 R10 2.06961 0.00194 0.00000 0.00814 0.00807 2.07768 R11 4.14903 0.00410 0.00000 0.11458 0.11449 4.26352 R12 4.03703 0.00399 0.00000 0.17905 0.17917 4.21619 R13 2.62647 0.00529 0.00000 0.00539 0.00587 2.63234 R14 2.07932 0.00087 0.00000 -0.00140 -0.00140 2.07792 R15 2.07698 -0.00047 0.00000 -0.00198 -0.00181 2.07517 R16 2.07338 -0.00026 0.00000 -0.00134 -0.00134 2.07204 R17 2.07772 0.00014 0.00000 -0.00473 -0.00431 2.07342 A1 2.09640 -0.00009 0.00000 0.00114 0.00104 2.09744 A2 2.12617 -0.00060 0.00000 0.00732 0.00722 2.13339 A3 2.00313 0.00021 0.00000 -0.00028 -0.00039 2.00274 A4 2.11875 -0.00221 0.00000 0.00459 0.00431 2.12306 A5 2.07952 0.00162 0.00000 0.00220 0.00237 2.08189 A6 1.18237 -0.00422 0.00000 -0.02194 -0.02204 1.16033 A7 2.07364 0.00046 0.00000 -0.00646 -0.00639 2.06726 A8 1.73151 0.00312 0.00000 0.00541 0.00498 1.73649 A9 1.66220 0.00021 0.00000 0.02034 0.02078 1.68297 A10 2.11869 -0.00220 0.00000 -0.00904 -0.01016 2.10854 A11 2.07193 0.00086 0.00000 -0.00341 -0.00284 2.06909 A12 2.08339 0.00132 0.00000 0.01224 0.01273 2.09612 A13 2.08557 0.00115 0.00000 0.01652 0.01614 2.10171 A14 2.12646 -0.00138 0.00000 -0.03111 -0.03130 2.09517 A15 2.02081 -0.00056 0.00000 -0.00003 -0.00047 2.02034 A16 1.18467 -0.00074 0.00000 -0.04425 -0.04529 1.13938 A17 1.53262 -0.00076 0.00000 -0.07522 -0.07543 1.45719 A18 1.75597 -0.00185 0.00000 -0.02377 -0.02322 1.73275 A19 2.04447 0.00255 0.00000 0.00834 0.00811 2.05258 A20 2.05591 0.00175 0.00000 0.01721 0.01715 2.07306 A21 2.09111 -0.00018 0.00000 0.00862 0.00877 2.09988 A22 2.11606 -0.00137 0.00000 0.00263 0.00250 2.11856 A23 2.02575 0.00416 0.00000 0.03975 0.04001 2.06576 A24 1.45916 -0.00369 0.00000 -0.03311 -0.03341 1.42574 A25 4.14702 0.00156 0.00000 0.02582 0.02592 4.17294 A26 4.14181 0.00279 0.00000 0.04238 0.04251 4.18432 A27 2.71972 -0.00224 0.00000 -0.03531 -0.03531 2.68442 A28 2.76615 -0.00158 0.00000 0.00830 0.00849 2.77464 D1 -2.99006 -0.00046 0.00000 0.02090 0.02118 -2.96888 D2 -0.01121 -0.00134 0.00000 0.02263 0.02274 0.01153 D3 -1.46646 0.00174 0.00000 0.01182 0.01146 -1.45500 D4 0.52798 0.00102 0.00000 -0.00479 -0.00453 0.52345 D5 -2.77636 0.00014 0.00000 -0.00305 -0.00297 -2.77932 D6 2.05158 0.00322 0.00000 -0.01387 -0.01425 2.03734 D7 0.05677 -0.00235 0.00000 -0.01522 -0.01490 0.04187 D8 3.05226 -0.00243 0.00000 -0.01583 -0.01588 3.03639 D9 -2.92261 -0.00158 0.00000 -0.01774 -0.01724 -2.93985 D10 0.07288 -0.00166 0.00000 -0.01834 -0.01821 0.05467 D11 -1.15587 0.00064 0.00000 0.00757 0.00830 -1.14757 D12 1.83962 0.00056 0.00000 0.00696 0.00733 1.84695 D13 -0.87905 0.00254 0.00000 -0.05206 -0.05216 -0.93120 D14 1.21983 -0.00081 0.00000 -0.04803 -0.04818 1.17165 D15 -2.96304 0.00034 0.00000 -0.04870 -0.04852 -3.01156 D16 2.99266 0.00000 0.00000 0.01118 0.01089 3.00355 D17 -0.49864 -0.00274 0.00000 -0.03769 -0.03767 -0.53631 D18 -0.00189 0.00012 0.00000 0.01309 0.01319 0.01130 D19 2.78999 -0.00262 0.00000 -0.03578 -0.03537 2.75462 D20 1.68006 0.00290 0.00000 0.04558 0.04467 1.72473 D21 2.06710 0.00209 0.00000 0.05397 0.05305 2.12015 D22 -1.79910 0.00058 0.00000 0.00182 0.00180 -1.79730 D23 -1.41206 -0.00023 0.00000 0.01021 0.01018 -1.40188 D24 -1.95808 0.00137 0.00000 -0.04398 -0.04427 -2.00235 D25 0.29316 0.00381 0.00000 -0.03540 -0.03556 0.25760 D26 -1.44176 0.00042 0.00000 0.03576 0.03564 -1.40612 D27 2.07528 0.00200 0.00000 0.02745 0.02714 2.10242 D28 2.59759 -0.00254 0.00000 0.03306 0.03303 2.63062 D29 -0.16856 -0.00096 0.00000 0.02476 0.02454 -0.14402 D30 -0.12213 -0.00030 0.00000 0.06837 0.06834 -0.05380 D31 -2.88828 0.00128 0.00000 0.06007 0.05984 -2.82844 D32 -1.45962 -0.00120 0.00000 0.00806 0.00695 -1.45267 Item Value Threshold Converged? Maximum Force 0.006068 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.101095 0.001800 NO RMS Displacement 0.031844 0.001200 NO Predicted change in Energy=-2.686929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137936 -0.202799 0.222343 2 6 0 -1.849632 0.976020 0.142210 3 1 0 -0.050597 -0.181897 0.378453 4 1 0 -1.527802 -1.151124 -0.173807 5 6 0 -3.244160 0.990636 0.148921 6 1 0 -1.314243 1.935615 0.225429 7 6 0 -3.963802 -0.181449 0.286352 8 1 0 -3.760233 1.963022 0.184281 9 1 0 -5.053178 -0.152461 0.420734 10 1 0 -3.554827 -1.126800 -0.098187 11 6 0 -3.268502 -0.806658 2.116712 12 6 0 -1.878794 -0.718521 2.153117 13 1 0 -3.861862 -0.015920 2.598123 14 1 0 -3.759633 -1.784449 2.023941 15 1 0 -1.249183 -1.616131 2.140996 16 1 0 -1.424942 0.202910 2.538917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379328 0.000000 3 H 1.098688 2.152466 0.000000 4 H 1.099205 2.174439 1.851089 0.000000 5 C 2.421953 1.394620 3.409745 2.763544 0.000000 6 H 2.145672 1.101993 2.470643 3.119769 2.150213 7 C 2.826671 2.414586 3.914289 2.661975 1.382229 8 H 3.401274 2.150892 4.289496 3.848361 1.101415 9 H 3.920588 3.407896 5.002847 3.712019 2.157105 10 H 2.607274 2.717965 3.660555 2.028581 2.154325 11 C 2.914205 3.014928 3.710361 2.897442 2.665156 12 C 2.131368 2.629842 2.603786 2.392680 2.966857 13 H 3.619257 3.326338 4.413640 3.797383 2.719062 14 H 3.552557 3.848273 4.362654 3.195663 3.388585 15 H 2.385605 3.327902 2.569084 2.377430 3.839730 16 H 2.369281 2.553873 2.589306 3.033623 3.105180 6 7 8 9 10 6 H 0.000000 7 C 3.392025 0.000000 8 H 2.446489 2.156529 0.000000 9 H 4.286938 1.098016 2.490559 0.000000 10 H 3.808324 1.099463 3.109499 1.861095 0.000000 11 C 3.862142 2.055370 3.412802 2.547427 2.256158 12 C 3.328533 2.849652 3.821884 3.660368 2.836221 13 H 3.991055 2.319930 3.123007 2.485740 2.932304 14 H 4.801401 2.372869 4.174672 2.628101 2.231114 15 H 4.035905 3.587084 4.790035 4.424027 3.251058 16 H 2.892533 3.415786 3.754449 4.216288 3.641271 11 12 13 14 15 11 C 0.000000 12 C 1.392976 0.000000 13 H 1.099590 2.150403 0.000000 14 H 1.098131 2.165743 1.862211 0.000000 15 H 2.175657 1.096477 3.097697 2.518807 0.000000 16 H 2.143874 1.097205 2.447441 3.108951 1.870333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932687 -1.143474 0.549279 2 6 0 -1.401345 -0.153741 -0.289372 3 1 0 -1.274459 -2.180231 0.425015 4 1 0 -0.488796 -0.919653 1.529644 5 6 0 -0.843432 1.124403 -0.296073 6 1 0 -2.128588 -0.413149 -1.075638 7 6 0 0.237895 1.429112 0.509186 8 1 0 -1.187935 1.845174 -1.054309 9 1 0 0.753273 2.393219 0.406597 10 1 0 0.366226 0.919113 1.474718 11 6 0 1.604036 0.072861 -0.211086 12 6 0 1.017123 -1.186521 -0.310440 13 1 0 1.709254 0.681122 -1.121057 14 1 0 2.317590 0.289803 0.594934 15 1 0 1.287691 -1.998299 0.375178 16 1 0 0.556200 -1.472941 -1.264049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703869 3.9799650 2.5181959 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 142.8441982759 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997487 0.000564 0.005498 -0.070636 Ang= 8.13 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) = 0.113880745561 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 0.000113230 -0.003743934 0.006376744 2 6 -0.000299816 0.005177185 -0.005218472 3 1 -0.000003393 0.000078894 -0.000185292 4 1 0.000326922 0.000105788 -0.001609366 5 6 0.000699122 0.005664987 -0.003594973 6 1 -0.000025297 0.000443786 -0.000769073 7 6 0.001567416 -0.003933159 0.002009850 8 1 -0.000292627 -0.000267047 0.000703131 9 1 -0.000094749 -0.000237845 0.000160176 10 1 -0.003247116 -0.002057980 -0.006677672 11 6 0.006454614 0.002585130 0.001665652 12 6 -0.006505008 0.000779851 -0.005114658 13 1 -0.000957133 -0.000721239 0.003069952 14 1 0.000183446 -0.001751932 0.002397100 15 1 -0.000355250 -0.000915532 0.001019837 16 1 0.002435638 -0.001206953 0.005767062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677672 RMS 0.002966846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005607452 RMS 0.001603757 Search for a saddle point. Step number 14 out of a maximum of 87 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 --- -0.26511 0.00334 0.00810 0.01048 0.01197 Eigenvalues --- 0.01604 0.01648 0.01928 0.02155 0.02266 Eigenvalues --- 0.02695 0.03360 0.03769 0.05040 0.05653 Eigenvalues --- 0.07847 0.08873 0.09529 0.10103 0.10240 Eigenvalues --- 0.11319 0.12476 0.12509 0.15184 0.15931 Eigenvalues --- 0.16582 0.19344 0.26335 0.28031 0.29215 Eigenvalues --- 0.29970 0.31550 0.34915 0.35200 0.35751 Eigenvalues --- 0.36441 0.37269 0.38396 0.46119 0.52492 Eigenvalues --- 0.78638 0.84619 Eigenvectors required to have negative eigenvalues: R13 D6 A28 D27 D31 1 0.30391 0.23326 -0.22776 0.22690 0.21060 R4 D13 A16 D17 R6 1 -0.20630 0.20399 -0.19759 -0.18801 -0.18788 RFO step: Lambda0=3.244718841D-05 Lambda=-3.92571719D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.04478912 RMS(Int)= 0.00138095 Iteration 2 RMS(Cart)= 0.00170778 RMS(Int)= 0.00035200 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00035199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60655 0.00353 0.00000 -0.00388 -0.00388 2.60267 R2 2.07622 -0.00003 0.00000 -0.00069 -0.00069 2.07553 R3 2.07720 0.00037 0.00000 0.00147 0.00147 2.07866 R4 2.63545 0.00112 0.00000 0.01233 0.01236 2.64781 R5 2.08247 0.00032 0.00000 -0.00116 -0.00116 2.08130 R6 4.82612 0.00341 0.00000 0.17860 0.17818 5.00430 R7 2.61203 0.00561 0.00000 0.00820 0.00864 2.62067 R8 2.08137 -0.00008 0.00000 -0.00043 -0.00043 2.08095 R9 2.07495 0.00011 0.00000 0.00422 0.00422 2.07917 R10 2.07768 0.00026 0.00000 0.00345 0.00374 2.08142 R11 4.26352 0.00432 0.00000 0.14804 0.14827 4.41179 R12 4.21619 0.00191 0.00000 0.14085 0.14104 4.35724 R13 2.63234 -0.00542 0.00000 -0.03028 -0.03032 2.60202 R14 2.07792 0.00134 0.00000 0.00546 0.00546 2.08338 R15 2.07517 0.00087 0.00000 0.00821 0.00777 2.08294 R16 2.07204 0.00053 0.00000 0.00544 0.00544 2.07748 R17 2.07342 0.00226 0.00000 -0.00577 -0.00604 2.06737 A1 2.09744 -0.00004 0.00000 0.00407 0.00405 2.10149 A2 2.13339 -0.00041 0.00000 -0.01188 -0.01190 2.12149 A3 2.00274 0.00013 0.00000 0.00422 0.00420 2.00694 A4 2.12306 -0.00133 0.00000 -0.01158 -0.01153 2.11153 A5 2.08189 0.00064 0.00000 0.01066 0.01075 2.09264 A6 1.16033 -0.00354 0.00000 -0.04616 -0.04578 1.11455 A7 2.06726 0.00051 0.00000 0.00078 0.00064 2.06790 A8 1.73649 0.00117 0.00000 0.01802 0.01743 1.75392 A9 1.68297 0.00108 0.00000 0.02712 0.02705 1.71003 A10 2.10854 -0.00165 0.00000 0.01445 0.01484 2.12338 A11 2.06909 0.00103 0.00000 -0.00167 -0.00229 2.06680 A12 2.09612 0.00047 0.00000 -0.01828 -0.01880 2.07732 A13 2.10171 -0.00021 0.00000 -0.01791 -0.01826 2.08345 A14 2.09517 0.00125 0.00000 0.04506 0.04522 2.14038 A15 2.02034 -0.00123 0.00000 -0.03908 -0.03925 1.98109 A16 1.13938 0.00070 0.00000 -0.03648 -0.03522 1.10416 A17 1.45719 0.00103 0.00000 -0.03958 -0.03859 1.41859 A18 1.73275 -0.00023 0.00000 0.01454 0.01467 1.74742 A19 2.05258 0.00193 0.00000 -0.00947 -0.00978 2.04280 A20 2.07306 0.00009 0.00000 0.01930 0.01940 2.09246 A21 2.09988 -0.00056 0.00000 -0.01139 -0.01151 2.08837 A22 2.11856 -0.00128 0.00000 0.01528 0.01532 2.13388 A23 2.06576 0.00095 0.00000 0.01259 0.01251 2.07827 A24 1.42574 -0.00058 0.00000 -0.02515 -0.02633 1.39941 A25 4.17294 -0.00047 0.00000 0.00791 0.00789 4.18083 A26 4.18432 -0.00033 0.00000 0.02787 0.02783 4.21215 A27 2.68442 -0.00105 0.00000 -0.02499 -0.02503 2.65939 A28 2.77464 -0.00096 0.00000 0.01098 0.01095 2.78559 D1 -2.96888 0.00036 0.00000 0.01841 0.01837 -2.95051 D2 0.01153 -0.00093 0.00000 0.01751 0.01740 0.02893 D3 -1.45500 0.00020 0.00000 0.01704 0.01719 -1.43781 D4 0.52345 0.00142 0.00000 0.02977 0.02973 0.55318 D5 -2.77932 0.00013 0.00000 0.02887 0.02876 -2.75057 D6 2.03734 0.00126 0.00000 0.02840 0.02854 2.06588 D7 0.04187 -0.00133 0.00000 0.01240 0.01226 0.05413 D8 3.03639 -0.00243 0.00000 -0.03183 -0.03196 3.00443 D9 -2.93985 -0.00006 0.00000 0.01240 0.01230 -2.92755 D10 0.05467 -0.00117 0.00000 -0.03183 -0.03193 0.02275 D11 -1.14757 0.00205 0.00000 0.05518 0.05494 -1.09264 D12 1.84695 0.00095 0.00000 0.01094 0.01072 1.85766 D13 -0.93120 0.00075 0.00000 -0.05772 -0.05788 -0.98908 D14 1.17165 -0.00096 0.00000 -0.07483 -0.07524 1.09641 D15 -3.01156 0.00012 0.00000 -0.06286 -0.06261 -3.07417 D16 3.00355 -0.00131 0.00000 -0.03120 -0.03084 2.97271 D17 -0.53631 -0.00213 0.00000 -0.07430 -0.07441 -0.61072 D18 0.01130 -0.00023 0.00000 0.01227 0.01224 0.02353 D19 2.75462 -0.00106 0.00000 -0.03083 -0.03133 2.72329 D20 1.72473 0.00040 0.00000 0.02315 0.02342 1.74815 D21 2.12015 -0.00022 0.00000 0.00941 0.01035 2.13050 D22 -1.79730 -0.00020 0.00000 -0.01449 -0.01461 -1.81191 D23 -1.40188 -0.00082 0.00000 -0.02823 -0.02767 -1.42955 D24 -2.00235 0.00086 0.00000 -0.00244 -0.00284 -2.00519 D25 0.25760 0.00202 0.00000 0.02835 0.02811 0.28570 D26 -1.40612 0.00094 0.00000 0.07896 0.07930 -1.32683 D27 2.10242 0.00190 0.00000 0.06798 0.06835 2.17077 D28 2.63062 -0.00145 0.00000 0.06671 0.06654 2.69716 D29 -0.14402 -0.00049 0.00000 0.05573 0.05559 -0.08843 D30 -0.05380 -0.00040 0.00000 0.09170 0.09157 0.03777 D31 -2.82844 0.00056 0.00000 0.08072 0.08062 -2.74782 D32 -1.45267 -0.00217 0.00000 0.00457 0.00522 -1.44745 Item Value Threshold Converged? Maximum Force 0.005607 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.149104 0.001800 NO RMS Displacement 0.045421 0.001200 NO Predicted change in Energy=-2.068573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123918 -0.173245 0.230248 2 6 0 -1.845489 0.995440 0.128282 3 1 0 -0.042497 -0.144115 0.419954 4 1 0 -1.496401 -1.118361 -0.191621 5 6 0 -3.246492 0.979238 0.114621 6 1 0 -1.332233 1.966474 0.210106 7 6 0 -3.962338 -0.198829 0.266065 8 1 0 -3.782222 1.940042 0.164268 9 1 0 -5.052156 -0.153359 0.410212 10 1 0 -3.612216 -1.162532 -0.136258 11 6 0 -3.257379 -0.783436 2.139882 12 6 0 -1.881076 -0.753242 2.168447 13 1 0 -3.834604 0.030651 2.608427 14 1 0 -3.780626 -1.752096 2.086475 15 1 0 -1.272613 -1.666641 2.104735 16 1 0 -1.377066 0.124008 2.584692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377275 0.000000 3 H 1.098321 2.152775 0.000000 4 H 1.099982 2.166184 1.853919 0.000000 5 C 2.418037 1.401163 3.408920 2.748913 0.000000 6 H 2.149930 1.101378 2.482346 3.115212 2.155955 7 C 2.838761 2.434402 3.923242 2.671303 1.386800 8 H 3.396604 2.155112 4.288897 3.834771 1.101189 9 H 3.932409 3.417885 5.009678 3.733206 2.151877 10 H 2.702710 2.801455 3.753590 2.117000 2.187206 11 C 2.927575 3.033870 3.701669 2.940939 2.684925 12 C 2.160162 2.687272 2.609337 2.418927 3.013975 13 H 3.611804 3.322427 4.381785 3.824616 2.732172 14 H 3.605058 3.889502 4.397329 3.287708 3.410820 15 H 2.401259 3.364703 2.582588 2.371485 3.854533 16 H 2.386598 2.648162 2.557158 3.043950 3.213630 6 7 8 9 10 6 H 0.000000 7 C 3.407216 0.000000 8 H 2.450561 2.148855 0.000000 9 H 4.286207 1.100250 2.460803 0.000000 10 H 3.887026 1.101441 3.121728 1.841328 0.000000 11 C 3.871981 2.085647 3.405268 2.570988 2.334617 12 C 3.396055 2.873688 3.858092 3.675187 2.911362 13 H 3.970041 2.357040 3.102005 2.519612 3.001073 14 H 4.831475 2.399906 4.162544 2.642462 2.305752 15 H 4.097890 3.573486 4.803303 4.409805 3.278707 16 H 3.005886 3.487676 3.865386 4.279203 3.748952 11 12 13 14 15 11 C 0.000000 12 C 1.376931 0.000000 13 H 1.102480 2.150428 0.000000 14 H 1.102243 2.147723 1.858368 0.000000 15 H 2.172690 1.099357 3.114210 2.509535 0.000000 16 H 2.134686 1.094008 2.459425 3.089511 1.856796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762410 -1.274010 0.533172 2 6 0 -1.379015 -0.368134 -0.301138 3 1 0 -0.918058 -2.352425 0.394955 4 1 0 -0.391234 -0.981632 1.526502 5 6 0 -1.019026 0.985928 -0.287640 6 1 0 -2.054074 -0.724242 -1.095188 7 6 0 0.009402 1.457749 0.514192 8 1 0 -1.441968 1.648365 -1.058947 9 1 0 0.367842 2.489385 0.380783 10 1 0 0.220902 1.044893 1.513186 11 6 0 1.578119 0.306875 -0.237165 12 6 0 1.226806 -1.024051 -0.271095 13 1 0 1.566994 0.901852 -1.165249 14 1 0 2.275295 0.667325 0.536762 15 1 0 1.591178 -1.746328 0.473307 16 1 0 0.859864 -1.453335 -1.208069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3489832 3.8946212 2.4729991 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 142.3229428659 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996990 0.004543 0.002629 -0.077354 Ang= 8.89 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) = 0.112498240040 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.000925124 0.000522836 -0.000374492 2 6 -0.003016044 -0.001204682 -0.003129482 3 1 0.000097422 0.000002097 -0.000349574 4 1 -0.000206341 -0.000156024 0.001265673 5 6 -0.002419860 -0.005131105 0.000836774 6 1 -0.000156951 0.000232363 -0.000014122 7 6 0.001993992 0.005359631 -0.005825584 8 1 0.000206747 0.000493570 -0.000014703 9 1 0.000336109 0.000363719 0.001234382 10 1 0.001801807 0.001550853 -0.001023561 11 6 -0.003671329 -0.003910953 0.006472346 12 6 0.002367472 0.000096918 -0.002162821 13 1 0.000731805 -0.000864544 0.000180592 14 1 -0.000177448 0.000942420 -0.001009237 15 1 -0.002123185 -0.000278380 0.000186757 16 1 0.003310678 0.001981281 0.003727052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472346 RMS 0.002279332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006985620 RMS 0.001515626 Search for a saddle point. Step number 15 out of a maximum of 87 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 --- -0.26460 0.00069 0.00793 0.00995 0.01227 Eigenvalues --- 0.01606 0.01658 0.02072 0.02116 0.02593 Eigenvalues --- 0.02872 0.03441 0.03810 0.05011 0.05651 Eigenvalues --- 0.07805 0.08881 0.09554 0.10094 0.10165 Eigenvalues --- 0.11284 0.12421 0.12499 0.15162 0.15705 Eigenvalues --- 0.16604 0.19447 0.26354 0.28064 0.29205 Eigenvalues --- 0.29997 0.31460 0.34907 0.35215 0.35738 Eigenvalues --- 0.36451 0.37261 0.38437 0.45910 0.52592 Eigenvalues --- 0.78805 0.84626 Eigenvectors required to have negative eigenvalues: R13 D6 A28 D27 D13 1 -0.30433 -0.23516 0.22951 -0.22354 -0.20866 R4 D31 R6 A16 R1 1 0.20585 -0.20543 0.20157 0.19161 -0.18147 RFO step: Lambda0=1.898119063D-05 Lambda=-4.09504228D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03570924 RMS(Int)= 0.00114255 Iteration 2 RMS(Cart)= 0.00118048 RMS(Int)= 0.00042544 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00042544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60267 0.00015 0.00000 0.00058 0.00058 2.60326 R2 2.07553 0.00004 0.00000 0.00215 0.00215 2.07767 R3 2.07866 -0.00028 0.00000 0.00151 0.00151 2.08017 R4 2.64781 -0.00113 0.00000 -0.00621 -0.00668 2.64113 R5 2.08130 0.00013 0.00000 0.00076 0.00076 2.08207 R6 5.00430 0.00369 0.00000 0.18268 0.18267 5.18697 R7 2.62067 -0.00699 0.00000 -0.01834 -0.01889 2.60178 R8 2.08095 0.00033 0.00000 0.00196 0.00196 2.08291 R9 2.07917 -0.00016 0.00000 -0.00069 -0.00069 2.07848 R10 2.08142 -0.00095 0.00000 -0.01863 -0.01880 2.06262 R11 4.41179 0.00227 0.00000 0.13378 0.13362 4.54541 R12 4.35724 0.00161 0.00000 0.09695 0.09720 4.45444 R13 2.60202 0.00234 0.00000 0.02260 0.02307 2.62509 R14 2.08338 -0.00094 0.00000 -0.00822 -0.00822 2.07517 R15 2.08294 -0.00150 0.00000 -0.00300 -0.00284 2.08010 R16 2.07748 -0.00095 0.00000 0.00145 0.00145 2.07893 R17 2.06737 0.00323 0.00000 0.00626 0.00679 2.07416 A1 2.10149 -0.00015 0.00000 -0.00628 -0.00644 2.09505 A2 2.12149 0.00049 0.00000 -0.00051 -0.00068 2.12081 A3 2.00694 -0.00017 0.00000 -0.00349 -0.00366 2.00328 A4 2.11153 0.00145 0.00000 0.01202 0.01191 2.12344 A5 2.09264 -0.00061 0.00000 -0.00184 -0.00172 2.09092 A6 1.11455 -0.00152 0.00000 -0.04766 -0.04775 1.06681 A7 2.06790 -0.00079 0.00000 -0.01119 -0.01125 2.05664 A8 1.75392 0.00233 0.00000 0.02975 0.02956 1.78349 A9 1.71003 -0.00026 0.00000 0.01476 0.01513 1.72516 A10 2.12338 -0.00032 0.00000 -0.01007 -0.01127 2.11210 A11 2.06680 -0.00027 0.00000 -0.00024 0.00038 2.06718 A12 2.07732 0.00069 0.00000 0.00911 0.00961 2.08693 A13 2.08345 0.00035 0.00000 0.00680 0.00694 2.09039 A14 2.14038 -0.00212 0.00000 -0.03393 -0.03396 2.10642 A15 1.98109 0.00182 0.00000 0.02249 0.02250 2.00359 A16 1.10416 0.00289 0.00000 -0.01122 -0.01171 1.09246 A17 1.41859 0.00211 0.00000 -0.03910 -0.03992 1.37867 A18 1.74742 -0.00232 0.00000 -0.03333 -0.03253 1.71489 A19 2.04280 0.00176 0.00000 -0.03127 -0.03189 2.01091 A20 2.09246 -0.00036 0.00000 0.01379 0.01293 2.10539 A21 2.08837 0.00111 0.00000 0.01285 0.01322 2.10159 A22 2.13388 -0.00269 0.00000 -0.03676 -0.03682 2.09707 A23 2.07827 0.00142 0.00000 0.02567 0.02578 2.10404 A24 1.39941 -0.00258 0.00000 -0.06784 -0.06700 1.33241 A25 4.18083 0.00075 0.00000 0.02665 0.02616 4.20698 A26 4.21215 -0.00127 0.00000 -0.01109 -0.01104 4.20111 A27 2.65939 0.00118 0.00000 0.09152 0.09165 2.75104 A28 2.78559 0.00086 0.00000 -0.04485 -0.04482 2.74077 D1 -2.95051 -0.00072 0.00000 -0.00023 0.00004 -2.95047 D2 0.02893 -0.00041 0.00000 -0.00859 -0.00851 0.02042 D3 -1.43781 0.00054 0.00000 0.00150 0.00120 -1.43661 D4 0.55318 -0.00126 0.00000 0.03419 0.03442 0.58760 D5 -2.75057 -0.00095 0.00000 0.02582 0.02587 -2.72470 D6 2.06588 0.00000 0.00000 0.03591 0.03558 2.10146 D7 0.05413 -0.00094 0.00000 -0.02870 -0.02845 0.02569 D8 3.00443 -0.00020 0.00000 -0.03492 -0.03491 2.96952 D9 -2.92755 -0.00125 0.00000 -0.02126 -0.02087 -2.94842 D10 0.02275 -0.00051 0.00000 -0.02748 -0.02733 -0.00458 D11 -1.09264 -0.00040 0.00000 0.01068 0.01124 -1.08139 D12 1.85766 0.00034 0.00000 0.00446 0.00478 1.86244 D13 -0.98908 -0.00054 0.00000 -0.03635 -0.03623 -1.02532 D14 1.09641 0.00011 0.00000 -0.03352 -0.03402 1.06239 D15 -3.07417 -0.00016 0.00000 -0.03269 -0.03239 -3.10657 D16 2.97271 0.00016 0.00000 -0.01683 -0.01710 2.95561 D17 -0.61072 0.00078 0.00000 -0.02341 -0.02315 -0.63387 D18 0.02353 -0.00048 0.00000 -0.00957 -0.00955 0.01398 D19 2.72329 0.00014 0.00000 -0.01615 -0.01560 2.70769 D20 1.74815 0.00068 0.00000 0.01489 0.01433 1.76248 D21 2.13050 0.00026 0.00000 0.02402 0.02357 2.15407 D22 -1.81191 0.00100 0.00000 0.00605 0.00585 -1.80606 D23 -1.42955 0.00058 0.00000 0.01518 0.01509 -1.41446 D24 -2.00519 0.00113 0.00000 -0.03766 -0.03873 -2.04392 D25 0.28570 -0.00007 0.00000 -0.06880 -0.06772 0.21798 D26 -1.32683 0.00000 0.00000 0.01499 0.01517 -1.31165 D27 2.17077 -0.00086 0.00000 0.05984 0.05999 2.23076 D28 2.69716 -0.00006 0.00000 0.07723 0.07718 2.77435 D29 -0.08843 -0.00092 0.00000 0.12209 0.12200 0.03358 D30 0.03777 -0.00124 0.00000 -0.01429 -0.01446 0.02331 D31 -2.74782 -0.00210 0.00000 0.03057 0.03036 -2.71746 D32 -1.44745 -0.00178 0.00000 -0.02746 -0.02880 -1.47625 Item Value Threshold Converged? Maximum Force 0.006986 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.124758 0.001800 NO RMS Displacement 0.035971 0.001200 NO Predicted change in Energy=-1.702069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134618 -0.168743 0.253947 2 6 0 -1.866596 0.989902 0.114349 3 1 0 -0.053138 -0.116839 0.445025 4 1 0 -1.483323 -1.123936 -0.167634 5 6 0 -3.264051 0.977206 0.096479 6 1 0 -1.361708 1.967281 0.175527 7 6 0 -3.964815 -0.198106 0.248662 8 1 0 -3.798464 1.939807 0.148516 9 1 0 -5.052765 -0.168605 0.407544 10 1 0 -3.589706 -1.129698 -0.178875 11 6 0 -3.248901 -0.775855 2.175745 12 6 0 -1.859845 -0.760739 2.176197 13 1 0 -3.817626 0.056676 2.610875 14 1 0 -3.795767 -1.727455 2.091930 15 1 0 -1.296953 -1.700023 2.070505 16 1 0 -1.311047 0.069121 2.639742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377583 0.000000 3 H 1.099457 2.150082 0.000000 4 H 1.100781 2.166730 1.853382 0.000000 5 C 2.423320 1.397627 3.410042 2.766865 0.000000 6 H 2.149493 1.101783 2.475589 3.112583 2.146021 7 C 2.830354 2.414937 3.917446 2.681094 1.376803 8 H 3.398996 2.153045 4.283127 3.853096 1.102227 9 H 3.921156 3.402906 5.000036 3.739572 2.146891 10 H 2.671746 2.747324 3.731280 2.106421 2.149631 11 C 2.920974 3.045984 3.693589 2.954633 2.719706 12 C 2.138097 2.704811 2.583748 2.401504 3.052454 13 H 3.578331 3.303039 4.346537 3.816141 2.734229 14 H 3.590192 3.875120 4.394731 3.288961 3.402901 15 H 2.381398 3.374423 2.587612 2.318594 3.864429 16 H 2.404105 2.744827 2.536473 3.055228 3.332721 6 7 8 9 10 6 H 0.000000 7 C 3.386800 0.000000 8 H 2.437061 2.146711 0.000000 9 H 4.270801 1.099886 2.466935 0.000000 10 H 3.831561 1.091494 3.093966 1.846111 0.000000 11 C 3.884221 2.135410 3.433147 2.597924 2.405325 12 C 3.419491 2.909097 3.893929 3.697768 2.945320 13 H 3.951312 2.380469 3.099961 2.535940 3.040089 14 H 4.821651 2.401067 4.150382 2.616718 2.357187 15 H 4.128469 3.562633 4.816634 4.383697 3.262162 16 H 3.110938 3.582060 3.986592 4.363447 3.817598 11 12 13 14 15 11 C 0.000000 12 C 1.389138 0.000000 13 H 1.098132 2.165645 0.000000 14 H 1.100740 2.165510 1.858200 0.000000 15 H 2.162236 1.100123 3.119581 2.499056 0.000000 16 H 2.164383 1.097598 2.506776 3.114742 1.858521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378780 -1.423186 0.516608 2 6 0 -1.232428 -0.712276 -0.298025 3 1 0 -0.246669 -2.504166 0.365496 4 1 0 -0.105299 -1.060689 1.519366 5 6 0 -1.260412 0.685048 -0.289959 6 1 0 -1.796277 -1.233606 -1.088097 7 6 0 -0.409234 1.407003 0.516181 8 1 0 -1.838482 1.203040 -1.072535 9 1 0 -0.322305 2.495268 0.382497 10 1 0 -0.143811 1.045364 1.511232 11 6 0 1.458872 0.713470 -0.251393 12 6 0 1.471715 -0.675609 -0.250370 13 1 0 1.259004 1.270455 -1.176441 14 1 0 1.988210 1.276180 0.532691 15 1 0 1.993960 -1.222820 0.548436 16 1 0 1.313276 -1.235729 -1.180899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3540242 3.8484535 2.4502955 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 142.1282147512 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990663 0.001733 0.003189 -0.136286 Ang= 15.67 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) = 0.112002548239 A.U. after 14 cycles NFock= 13 Conv=0.15D-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 0.001828502 0.001711405 -0.003114801 2 6 0.004104590 0.001551317 -0.001919414 3 1 -0.000263633 -0.000153866 -0.000258639 4 1 -0.000440615 0.000041203 0.001592187 5 6 -0.002657497 0.001811976 0.002370964 6 1 0.000723903 0.000179307 0.000331001 7 6 -0.006301838 0.004481869 -0.005089809 8 1 0.000410460 0.000225433 -0.000107869 9 1 0.000344424 -0.000542116 0.001042478 10 1 0.002376738 -0.006682789 0.000554542 11 6 0.013583035 -0.001011725 0.000124874 12 6 -0.014546684 -0.003014024 0.001404682 13 1 0.000740966 0.000040689 0.001925985 14 1 0.001129696 0.000734362 -0.000313040 15 1 -0.000691787 -0.000072877 0.001114916 16 1 -0.000340261 0.000699834 0.000341942 ------------------------------------------------------------------- Cartesian Forces: Max 0.014546684 RMS 0.003574545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014113405 RMS 0.002184061 Search for a saddle point. Step number 16 out of a maximum of 87 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 --- -0.26283 0.00201 0.00957 0.01048 0.01229 Eigenvalues --- 0.01615 0.01742 0.02069 0.02123 0.02581 Eigenvalues --- 0.03009 0.03443 0.03826 0.05004 0.05631 Eigenvalues --- 0.07819 0.08823 0.09710 0.10077 0.10157 Eigenvalues --- 0.11269 0.12401 0.12537 0.15124 0.15831 Eigenvalues --- 0.16546 0.19699 0.26322 0.28065 0.29226 Eigenvalues --- 0.30048 0.31699 0.34899 0.35207 0.35727 Eigenvalues --- 0.36462 0.37267 0.38464 0.45806 0.53135 Eigenvalues --- 0.79048 0.84630 Eigenvectors required to have negative eigenvalues: R13 R6 D6 D13 A28 1 0.29653 -0.24484 0.22682 0.21892 -0.21830 D27 R4 D31 A16 D28 1 0.20726 -0.20344 0.19909 -0.19010 -0.18414 RFO step: Lambda0=4.167645309D-04 Lambda=-1.54378319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03547224 RMS(Int)= 0.00097213 Iteration 2 RMS(Cart)= 0.00099454 RMS(Int)= 0.00036411 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00036411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60326 -0.00093 0.00000 0.00309 0.00309 2.60635 R2 2.07767 -0.00031 0.00000 0.00009 0.00009 2.07776 R3 2.08017 -0.00051 0.00000 0.00040 0.00040 2.08057 R4 2.64113 0.00448 0.00000 0.00991 0.00985 2.65098 R5 2.08207 0.00051 0.00000 -0.00045 -0.00045 2.08162 R6 5.18697 0.00247 0.00000 0.12857 0.12866 5.31563 R7 2.60178 0.00369 0.00000 0.00829 0.00815 2.60993 R8 2.08291 -0.00001 0.00000 -0.00115 -0.00115 2.08175 R9 2.07848 -0.00020 0.00000 -0.00007 -0.00007 2.07841 R10 2.06262 0.00614 0.00000 0.02424 0.02418 2.08680 R11 4.54541 0.00229 0.00000 0.03569 0.03536 4.58076 R12 4.45444 0.00021 0.00000 0.08602 0.08627 4.54071 R13 2.62509 -0.01411 0.00000 -0.02134 -0.02129 2.60380 R14 2.07517 0.00041 0.00000 0.00609 0.00609 2.08126 R15 2.08010 -0.00117 0.00000 -0.00405 -0.00393 2.07617 R16 2.07893 -0.00040 0.00000 0.00261 0.00261 2.08154 R17 2.07416 0.00201 0.00000 -0.00634 -0.00626 2.06790 A1 2.09505 0.00016 0.00000 -0.00269 -0.00269 2.09236 A2 2.12081 0.00026 0.00000 0.00589 0.00589 2.12670 A3 2.00328 -0.00013 0.00000 -0.00584 -0.00585 1.99743 A4 2.12344 -0.00037 0.00000 -0.00712 -0.00733 2.11611 A5 2.09092 -0.00054 0.00000 0.00138 0.00168 2.09260 A6 1.06681 0.00105 0.00000 -0.03869 -0.03863 1.02817 A7 2.05664 0.00091 0.00000 0.00507 0.00495 2.06159 A8 1.78349 -0.00235 0.00000 0.00077 0.00021 1.78370 A9 1.72516 0.00097 0.00000 0.03162 0.03170 1.75686 A10 2.11210 -0.00056 0.00000 0.00410 0.00372 2.11582 A11 2.06718 0.00001 0.00000 -0.00554 -0.00541 2.06177 A12 2.08693 0.00049 0.00000 0.00308 0.00324 2.09017 A13 2.09039 -0.00021 0.00000 0.01675 0.01588 2.10627 A14 2.10642 0.00216 0.00000 0.04407 0.04323 2.14965 A15 2.00359 -0.00080 0.00000 -0.02950 -0.03100 1.97259 A16 1.09246 0.00210 0.00000 0.00070 0.00052 1.09298 A17 1.37867 0.00158 0.00000 -0.00940 -0.00969 1.36898 A18 1.71489 0.00105 0.00000 0.00165 0.00096 1.71585 A19 2.01091 0.00041 0.00000 0.02810 0.02839 2.03930 A20 2.10539 -0.00104 0.00000 -0.00825 -0.00828 2.09711 A21 2.10159 0.00039 0.00000 0.00042 0.00051 2.10210 A22 2.09707 -0.00024 0.00000 -0.00065 -0.00086 2.09620 A23 2.10404 -0.00070 0.00000 -0.00675 -0.00632 2.09773 A24 1.33241 0.00317 0.00000 -0.03969 -0.04021 1.29220 A25 4.20698 -0.00065 0.00000 -0.00784 -0.00777 4.19921 A26 4.20111 -0.00094 0.00000 -0.00740 -0.00718 4.19393 A27 2.75104 -0.00046 0.00000 -0.06532 -0.06513 2.68591 A28 2.74077 0.00016 0.00000 -0.10098 -0.10087 2.63990 D1 -2.95047 0.00059 0.00000 0.00818 0.00838 -2.94208 D2 0.02042 0.00067 0.00000 0.00405 0.00410 0.02452 D3 -1.43661 -0.00160 0.00000 -0.01174 -0.01198 -1.44859 D4 0.58760 -0.00024 0.00000 0.01730 0.01750 0.60510 D5 -2.72470 -0.00015 0.00000 0.01317 0.01322 -2.71148 D6 2.10146 -0.00242 0.00000 -0.00262 -0.00287 2.09859 D7 0.02569 0.00099 0.00000 -0.03817 -0.03796 -0.01227 D8 2.96952 0.00072 0.00000 -0.02840 -0.02851 2.94102 D9 -2.94842 0.00104 0.00000 -0.03380 -0.03347 -2.98189 D10 -0.00458 0.00077 0.00000 -0.02403 -0.02402 -0.02860 D11 -1.08139 0.00109 0.00000 0.00643 0.00673 -1.07466 D12 1.86244 0.00083 0.00000 0.01621 0.01618 1.87863 D13 -1.02532 -0.00136 0.00000 -0.02389 -0.02406 -1.04937 D14 1.06239 -0.00065 0.00000 -0.02991 -0.02965 1.03274 D15 -3.10657 -0.00007 0.00000 -0.01330 -0.01285 -3.11942 D16 2.95561 -0.00059 0.00000 -0.04408 -0.04510 2.91051 D17 -0.63387 0.00215 0.00000 0.02864 0.02899 -0.60487 D18 0.01398 -0.00027 0.00000 -0.05300 -0.05374 -0.03976 D19 2.70769 0.00247 0.00000 0.01971 0.02035 2.72804 D20 1.76248 -0.00175 0.00000 -0.02985 -0.02995 1.73252 D21 2.15407 -0.00214 0.00000 -0.03027 -0.03033 2.12374 D22 -1.80606 0.00096 0.00000 0.04956 0.04878 -1.75727 D23 -1.41446 0.00056 0.00000 0.04914 0.04841 -1.36606 D24 -2.04392 -0.00012 0.00000 -0.01610 -0.01606 -2.05998 D25 0.21798 -0.00042 0.00000 -0.00896 -0.00886 0.20913 D26 -1.31165 -0.00036 0.00000 -0.01329 -0.01339 -1.32504 D27 2.23076 -0.00052 0.00000 0.08769 0.08748 2.31824 D28 2.77435 -0.00114 0.00000 -0.04650 -0.04640 2.72795 D29 0.03358 -0.00130 0.00000 0.05448 0.05447 0.08805 D30 0.02331 -0.00067 0.00000 0.01882 0.01873 0.04204 D31 -2.71746 -0.00084 0.00000 0.11980 0.11960 -2.59786 D32 -1.47625 -0.00055 0.00000 -0.00950 -0.00914 -1.48538 Item Value Threshold Converged? Maximum Force 0.014113 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 0.134863 0.001800 NO RMS Displacement 0.035539 0.001200 NO Predicted change in Energy=-6.319397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134369 -0.145889 0.264957 2 6 0 -1.870113 1.009803 0.105873 3 1 0 -0.054899 -0.084929 0.464791 4 1 0 -1.466532 -1.108392 -0.153898 5 6 0 -3.272564 0.982751 0.087084 6 1 0 -1.370365 1.990163 0.156366 7 6 0 -3.967577 -0.204105 0.212846 8 1 0 -3.811461 1.941403 0.151400 9 1 0 -5.048892 -0.202641 0.413886 10 1 0 -3.606453 -1.162367 -0.200405 11 6 0 -3.236723 -0.756705 2.160672 12 6 0 -1.859151 -0.784871 2.154275 13 1 0 -3.770592 0.096289 2.608299 14 1 0 -3.812732 -1.691891 2.134265 15 1 0 -1.326548 -1.746378 2.082542 16 1 0 -1.290356 -0.002245 2.665580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379221 0.000000 3 H 1.099503 2.149944 0.000000 4 H 1.100992 2.171890 1.850124 0.000000 5 C 2.424323 1.402838 3.411154 2.773572 0.000000 6 H 2.151791 1.101546 2.476204 3.115535 2.153611 7 C 2.834285 2.425772 3.922592 2.684672 1.381117 8 H 3.396542 2.153783 4.279718 3.859164 1.101617 9 H 3.917766 3.416070 4.995640 3.738458 2.160392 10 H 2.713114 2.797678 3.770529 2.141107 2.189900 11 C 2.895983 3.034860 3.667601 2.935046 2.706799 12 C 2.122057 2.723403 2.568969 2.363573 3.065208 13 H 3.535473 3.272380 4.293465 3.793374 2.718524 14 H 3.613594 3.897088 4.414836 3.328786 3.411223 15 H 2.429426 3.434999 2.644735 2.329868 3.900894 16 H 2.409969 2.812909 2.525205 3.033818 3.398236 6 7 8 9 10 6 H 0.000000 7 C 3.400516 0.000000 8 H 2.441587 2.152057 0.000000 9 H 4.290253 1.099847 2.489390 0.000000 10 H 3.881471 1.104288 3.130364 1.838221 0.000000 11 C 3.878894 2.152567 3.412812 2.577248 2.424035 12 C 3.454181 2.924363 3.905840 3.679999 2.956363 13 H 3.919162 2.422238 3.072860 2.557119 3.082203 14 H 4.840947 2.435023 4.139152 2.589530 2.402838 15 H 4.204024 3.584607 4.848075 4.361581 3.278854 16 H 3.205035 3.636505 4.056456 4.385987 3.863166 11 12 13 14 15 11 C 0.000000 12 C 1.377874 0.000000 13 H 1.101356 2.153181 0.000000 14 H 1.098662 2.153965 1.850425 0.000000 15 H 2.152748 1.101503 3.105672 2.487319 0.000000 16 H 2.147670 1.094287 2.482854 3.082139 1.839360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246452 -1.445877 0.506602 2 6 0 -1.176945 -0.818780 -0.295385 3 1 0 -0.019996 -2.510821 0.353250 4 1 0 0.007865 -1.065621 1.508057 5 6 0 -1.319559 0.576780 -0.290044 6 1 0 -1.707620 -1.391937 -1.072095 7 6 0 -0.543152 1.372745 0.529173 8 1 0 -1.933527 1.039167 -1.079222 9 1 0 -0.502016 2.461446 0.378502 10 1 0 -0.215372 1.063615 1.537365 11 6 0 1.376070 0.821975 -0.275056 12 6 0 1.531783 -0.546056 -0.222320 13 1 0 1.123442 1.313749 -1.227592 14 1 0 1.888684 1.468922 0.450026 15 1 0 2.141222 -1.002452 0.573667 16 1 0 1.486843 -1.140796 -1.139777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569627 3.8289429 2.4433752 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 141.9896846640 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 0.003390 -0.001411 -0.043929 Ang= 5.05 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) = 0.112307393256 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.002030799 0.000633355 -0.001969109 2 6 -0.002658136 -0.001207481 -0.000810260 3 1 0.000000439 0.000057002 -0.000324912 4 1 -0.000984407 0.000521816 0.000502085 5 6 0.000445759 -0.005722044 0.000214830 6 1 0.000160831 -0.000050457 0.000642599 7 6 -0.000746630 0.000285284 0.000013369 8 1 -0.000235019 -0.000133497 -0.000192372 9 1 0.000087476 0.002081716 -0.001107191 10 1 0.002556852 0.003832124 0.002497922 11 6 -0.001228907 0.000187478 0.003579415 12 6 -0.001102299 -0.004884907 0.004667369 13 1 0.000719296 -0.000290121 -0.000885720 14 1 -0.000349924 -0.000402455 -0.003592478 15 1 -0.000637139 0.000141792 -0.002504395 16 1 0.001941008 0.004950396 -0.000731149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722044 RMS 0.002029438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005540158 RMS 0.001342511 Search for a saddle point. Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26016 0.00193 0.00947 0.01009 0.01225 Eigenvalues --- 0.01616 0.01866 0.02098 0.02239 0.02562 Eigenvalues --- 0.03107 0.03495 0.03841 0.04994 0.05737 Eigenvalues --- 0.07795 0.08811 0.09852 0.10154 0.10345 Eigenvalues --- 0.11318 0.12476 0.12523 0.15080 0.15976 Eigenvalues --- 0.16562 0.19764 0.26343 0.28080 0.29201 Eigenvalues --- 0.30060 0.31869 0.34903 0.35203 0.35715 Eigenvalues --- 0.36468 0.37260 0.38455 0.45742 0.53165 Eigenvalues --- 0.79213 0.84633 Eigenvectors required to have negative eigenvalues: R13 R6 D6 D13 A28 1 0.29820 -0.26897 0.22804 0.22451 -0.20555 R4 D27 A16 D31 D28 1 -0.20543 0.19759 -0.18856 0.18348 -0.18249 RFO step: Lambda0=5.984027030D-05 Lambda=-1.33168341D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04852585 RMS(Int)= 0.00157085 Iteration 2 RMS(Cart)= 0.00174110 RMS(Int)= 0.00036379 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00036379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60635 -0.00066 0.00000 -0.00009 -0.00009 2.60626 R2 2.07776 -0.00006 0.00000 -0.00051 -0.00051 2.07725 R3 2.08057 -0.00035 0.00000 -0.00140 -0.00140 2.07917 R4 2.65098 -0.00179 0.00000 -0.00469 -0.00501 2.64597 R5 2.08162 0.00006 0.00000 0.00071 0.00071 2.08233 R6 5.31563 0.00114 0.00000 -0.19365 -0.19370 5.12193 R7 2.60993 -0.00554 0.00000 0.00225 0.00198 2.61192 R8 2.08175 -0.00001 0.00000 0.00002 0.00002 2.08177 R9 2.07841 -0.00029 0.00000 0.00030 0.00030 2.07871 R10 2.08680 -0.00264 0.00000 -0.00959 -0.00961 2.07719 R11 4.58076 -0.00036 0.00000 -0.07264 -0.07287 4.50789 R12 4.54071 -0.00066 0.00000 -0.12595 -0.12573 4.41498 R13 2.60380 0.00054 0.00000 0.00303 0.00336 2.60716 R14 2.08126 -0.00093 0.00000 -0.00011 -0.00011 2.08116 R15 2.07617 0.00052 0.00000 0.00238 0.00263 2.07880 R16 2.08154 -0.00027 0.00000 -0.00310 -0.00310 2.07844 R17 2.06790 0.00347 0.00000 0.00494 0.00521 2.07311 A1 2.09236 0.00048 0.00000 0.00202 0.00195 2.09430 A2 2.12670 -0.00115 0.00000 0.00265 0.00257 2.12928 A3 1.99743 0.00066 0.00000 0.00324 0.00315 2.00058 A4 2.11611 0.00069 0.00000 0.00247 0.00226 2.11837 A5 2.09260 -0.00046 0.00000 -0.00416 -0.00381 2.08879 A6 1.02817 0.00164 0.00000 0.05342 0.05373 1.08190 A7 2.06159 -0.00011 0.00000 0.00192 0.00173 2.06332 A8 1.78370 -0.00024 0.00000 -0.02112 -0.02222 1.76148 A9 1.75686 -0.00066 0.00000 -0.03021 -0.02992 1.72694 A10 2.11582 0.00153 0.00000 -0.00065 -0.00154 2.11428 A11 2.06177 -0.00031 0.00000 0.00255 0.00295 2.06472 A12 2.09017 -0.00111 0.00000 -0.00150 -0.00111 2.08906 A13 2.10627 -0.00071 0.00000 -0.01128 -0.01162 2.09465 A14 2.14965 -0.00310 0.00000 -0.01861 -0.01862 2.13103 A15 1.97259 0.00345 0.00000 0.01384 0.01303 1.98562 A16 1.09298 0.00143 0.00000 0.00171 0.00150 1.09448 A17 1.36898 0.00135 0.00000 0.02669 0.02657 1.39556 A18 1.71585 -0.00168 0.00000 0.02088 0.02048 1.73633 A19 2.03930 0.00073 0.00000 -0.00817 -0.00805 2.03125 A20 2.09711 0.00003 0.00000 -0.00165 -0.00157 2.09554 A21 2.10210 0.00018 0.00000 -0.00308 -0.00286 2.09924 A22 2.09620 -0.00072 0.00000 0.01244 0.01221 2.10841 A23 2.09773 0.00025 0.00000 -0.00676 -0.00629 2.09144 A24 1.29220 -0.00090 0.00000 0.06635 0.06550 1.35770 A25 4.19921 0.00021 0.00000 -0.00473 -0.00443 4.19478 A26 4.19393 -0.00047 0.00000 0.00568 0.00592 4.19985 A27 2.68591 0.00166 0.00000 0.01735 0.01745 2.70336 A28 2.63990 0.00276 0.00000 0.07919 0.07933 2.71923 D1 -2.94208 -0.00062 0.00000 -0.00672 -0.00633 -2.94841 D2 0.02452 0.00015 0.00000 -0.00501 -0.00495 0.01957 D3 -1.44859 -0.00032 0.00000 -0.00160 -0.00203 -1.45062 D4 0.60510 -0.00077 0.00000 -0.03045 -0.03008 0.57502 D5 -2.71148 0.00001 0.00000 -0.02874 -0.02870 -2.74018 D6 2.09859 -0.00046 0.00000 -0.02533 -0.02578 2.07281 D7 -0.01227 0.00079 0.00000 0.02071 0.02098 0.00871 D8 2.94102 0.00130 0.00000 0.02293 0.02272 2.96374 D9 -2.98189 0.00007 0.00000 0.01963 0.02016 -2.96173 D10 -0.02860 0.00058 0.00000 0.02185 0.02190 -0.00670 D11 -1.07466 -0.00093 0.00000 -0.02961 -0.02901 -1.10368 D12 1.87863 -0.00042 0.00000 -0.02739 -0.02727 1.85136 D13 -1.04937 -0.00062 0.00000 0.04849 0.04844 -1.00093 D14 1.03274 0.00017 0.00000 0.05859 0.05830 1.09104 D15 -3.11942 -0.00028 0.00000 0.04184 0.04247 -3.07696 D16 2.91051 0.00133 0.00000 0.03742 0.03660 2.94711 D17 -0.60487 0.00084 0.00000 -0.01264 -0.01275 -0.61762 D18 -0.03976 0.00072 0.00000 0.03474 0.03440 -0.00536 D19 2.72804 0.00023 0.00000 -0.01532 -0.01495 2.71310 D20 1.73252 0.00061 0.00000 0.02351 0.02320 1.75572 D21 2.12374 0.00070 0.00000 0.01575 0.01487 2.13861 D22 -1.75727 -0.00053 0.00000 -0.02738 -0.02761 -1.78488 D23 -1.36606 -0.00045 0.00000 -0.03514 -0.03593 -1.40199 D24 -2.05998 0.00030 0.00000 0.04587 0.04568 -2.01430 D25 0.20913 -0.00053 0.00000 0.05509 0.05476 0.26389 D26 -1.32504 0.00084 0.00000 -0.03359 -0.03362 -1.35866 D27 2.31824 -0.00192 0.00000 -0.11278 -0.11295 2.20529 D28 2.72795 0.00129 0.00000 -0.03947 -0.03948 2.68846 D29 0.08805 -0.00147 0.00000 -0.11866 -0.11881 -0.03077 D30 0.04204 -0.00037 0.00000 -0.05682 -0.05694 -0.01490 D31 -2.59786 -0.00313 0.00000 -0.13601 -0.13627 -2.73413 D32 -1.48538 -0.00159 0.00000 0.01576 0.01590 -1.46948 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.001343 0.000300 NO Maximum Displacement 0.188663 0.001800 NO RMS Displacement 0.048331 0.001200 NO Predicted change in Energy=-7.332478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132387 -0.170298 0.246699 2 6 0 -1.857602 0.994956 0.111157 3 1 0 -0.049521 -0.125419 0.430263 4 1 0 -1.489642 -1.129605 -0.156597 5 6 0 -3.257748 0.985756 0.106106 6 1 0 -1.343145 1.967675 0.169324 7 6 0 -3.965282 -0.193156 0.247327 8 1 0 -3.786585 1.950230 0.166939 9 1 0 -5.050559 -0.165692 0.424631 10 1 0 -3.609795 -1.142277 -0.178163 11 6 0 -3.248975 -0.785341 2.152693 12 6 0 -1.869724 -0.755561 2.167292 13 1 0 -3.823428 0.031307 2.617400 14 1 0 -3.782218 -1.744178 2.072682 15 1 0 -1.285678 -1.685994 2.113561 16 1 0 -1.347037 0.097591 2.617222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379175 0.000000 3 H 1.099231 2.150867 0.000000 4 H 1.100250 2.172751 1.851147 0.000000 5 C 2.423507 1.400185 3.410646 2.769470 0.000000 6 H 2.149728 1.101922 2.474387 3.117824 2.152641 7 C 2.832988 2.423317 3.920618 2.677478 1.382166 8 H 3.398201 2.153285 4.282909 3.855646 1.101626 9 H 3.922212 3.411794 5.001203 3.734579 2.154405 10 H 2.694958 2.778785 3.752297 2.120300 2.175608 11 C 2.913938 3.045200 3.693071 2.923456 2.706544 12 C 2.138896 2.700398 2.593741 2.384289 3.034351 13 H 3.592015 3.327814 4.364689 3.806486 2.745463 14 H 3.582306 3.880023 4.387590 3.256269 3.405148 15 H 2.409566 3.394733 2.607101 2.346229 3.880359 16 H 2.395249 2.710406 2.552660 3.036514 3.278011 6 7 8 9 10 6 H 0.000000 7 C 3.398658 0.000000 8 H 2.443504 2.152324 0.000000 9 H 4.285015 1.100007 2.478137 0.000000 10 H 3.863968 1.099202 3.116721 1.841977 0.000000 11 C 3.891662 2.119953 3.422805 2.572133 2.385474 12 C 3.418359 2.897228 3.872606 3.674578 2.945939 13 H 3.986778 2.384900 3.112617 2.520495 3.039426 14 H 4.832152 2.402312 4.156985 2.610819 2.336304 15 H 4.139161 3.590498 4.823485 4.397514 3.308949 16 H 3.080492 3.543465 3.922697 4.311942 3.804145 11 12 13 14 15 11 C 0.000000 12 C 1.379650 0.000000 13 H 1.101300 2.153769 0.000000 14 H 1.100054 2.154981 1.857622 0.000000 15 H 2.160380 1.099864 3.105342 2.497552 0.000000 16 H 2.147725 1.097045 2.477278 3.101409 1.854350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495084 -1.387558 0.524226 2 6 0 -1.293341 -0.612928 -0.291162 3 1 0 -0.457847 -2.476955 0.382321 4 1 0 -0.166552 -1.042944 1.516122 5 6 0 -1.194699 0.783775 -0.293844 6 1 0 -1.905731 -1.093518 -1.071063 7 6 0 -0.284478 1.437576 0.515122 8 1 0 -1.727772 1.343485 -1.078788 9 1 0 -0.091269 2.510782 0.370501 10 1 0 -0.028651 1.072864 1.520000 11 6 0 1.504318 0.588724 -0.242413 12 6 0 1.401285 -0.786935 -0.261849 13 1 0 1.378286 1.164649 -1.172622 14 1 0 2.092399 1.089856 0.540624 15 1 0 1.914242 -1.400877 0.492905 16 1 0 1.164886 -1.303263 -1.200480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3544529 3.8638760 2.4581732 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 142.1788145563 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996310 -0.003070 -0.000922 0.085766 Ang= -9.85 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) = 0.111760489403 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 0.000910589 0.001496929 -0.001488923 2 6 0.000266774 -0.000999653 -0.001554352 3 1 -0.000156558 -0.000033188 -0.000154068 4 1 -0.000704691 0.000394419 0.000418833 5 6 -0.001168642 -0.003577808 0.000623163 6 1 0.000033207 -0.000010989 0.000142620 7 6 -0.001954247 0.003871703 -0.003391153 8 1 -0.000072442 -0.000057768 -0.000008228 9 1 0.000249040 0.000765146 0.000139728 10 1 0.002215346 -0.000294735 0.000682609 11 6 0.000816153 -0.000794196 0.002923161 12 6 -0.001620804 -0.001396709 0.002251838 13 1 0.000568023 -0.000597357 -0.000245838 14 1 0.000147535 0.000009296 -0.000551592 15 1 -0.000678805 0.000028719 -0.001162895 16 1 0.001149523 0.001196190 0.001375096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871703 RMS 0.001351583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003474136 RMS 0.000884495 Search for a saddle point. Step number 18 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24782 0.00456 0.00894 0.01083 0.01275 Eigenvalues --- 0.01601 0.01839 0.02006 0.02246 0.02573 Eigenvalues --- 0.03031 0.03411 0.03846 0.04928 0.05712 Eigenvalues --- 0.07879 0.08849 0.09860 0.10156 0.10265 Eigenvalues --- 0.11349 0.12520 0.12573 0.15034 0.15971 Eigenvalues --- 0.16720 0.20160 0.26470 0.28113 0.29282 Eigenvalues --- 0.30072 0.32032 0.34904 0.35203 0.35731 Eigenvalues --- 0.36511 0.37281 0.38550 0.45828 0.53315 Eigenvalues --- 0.79377 0.84701 Eigenvectors required to have negative eigenvalues: R13 D6 R6 D13 D27 1 -0.30053 -0.24765 0.24556 -0.21507 -0.21310 R4 D31 A16 D17 A28 1 0.20778 -0.19882 0.18939 0.18804 0.18613 RFO step: Lambda0=1.001219230D-04 Lambda=-2.91352408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00983323 RMS(Int)= 0.00013627 Iteration 2 RMS(Cart)= 0.00013593 RMS(Int)= 0.00005341 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60626 -0.00166 0.00000 0.00170 0.00170 2.60797 R2 2.07725 -0.00018 0.00000 -0.00095 -0.00095 2.07630 R3 2.07917 -0.00027 0.00000 0.00094 0.00094 2.08011 R4 2.64597 0.00050 0.00000 -0.00483 -0.00483 2.64113 R5 2.08233 0.00001 0.00000 -0.00005 -0.00005 2.08228 R6 5.12193 0.00267 0.00000 0.05064 0.05061 5.17254 R7 2.61192 -0.00347 0.00000 -0.00548 -0.00546 2.60645 R8 2.08177 -0.00002 0.00000 0.00081 0.00081 2.08258 R9 2.07871 -0.00020 0.00000 -0.00152 -0.00152 2.07719 R10 2.07719 0.00068 0.00000 -0.00090 -0.00089 2.07630 R11 4.50789 0.00124 0.00000 -0.00373 -0.00367 4.50423 R12 4.41498 0.00081 0.00000 0.00684 0.00680 4.42177 R13 2.60716 -0.00129 0.00000 0.00668 0.00668 2.61384 R14 2.08116 -0.00084 0.00000 -0.00182 -0.00182 2.07933 R15 2.07880 -0.00037 0.00000 0.00169 0.00168 2.08048 R16 2.07844 -0.00033 0.00000 0.00042 0.00042 2.07886 R17 2.07311 0.00151 0.00000 0.00285 0.00285 2.07596 A1 2.09430 0.00046 0.00000 0.00083 0.00063 2.09493 A2 2.12928 -0.00087 0.00000 -0.01572 -0.01591 2.11336 A3 2.00058 0.00044 0.00000 0.00357 0.00336 2.00395 A4 2.11837 0.00039 0.00000 -0.00064 -0.00066 2.11771 A5 2.08879 -0.00021 0.00000 -0.00028 -0.00029 2.08851 A6 1.08190 0.00051 0.00000 -0.01403 -0.01403 1.06788 A7 2.06332 -0.00010 0.00000 -0.00019 -0.00017 2.06314 A8 1.76148 0.00009 0.00000 0.00293 0.00295 1.76443 A9 1.72694 -0.00006 0.00000 0.00468 0.00466 1.73160 A10 2.11428 0.00052 0.00000 0.00224 0.00222 2.11650 A11 2.06472 -0.00002 0.00000 0.00079 0.00079 2.06551 A12 2.08906 -0.00047 0.00000 -0.00177 -0.00177 2.08729 A13 2.09465 -0.00017 0.00000 -0.00182 -0.00185 2.09280 A14 2.13103 -0.00128 0.00000 -0.00865 -0.00875 2.12228 A15 1.98562 0.00166 0.00000 0.01624 0.01626 2.00188 A16 1.09448 0.00211 0.00000 0.01327 0.01335 1.10782 A17 1.39556 0.00178 0.00000 0.00882 0.00886 1.40441 A18 1.73633 -0.00096 0.00000 -0.00751 -0.00741 1.72893 A19 2.03125 0.00068 0.00000 0.00767 0.00763 2.03888 A20 2.09554 -0.00014 0.00000 -0.00106 -0.00108 2.09446 A21 2.09924 0.00035 0.00000 0.00060 0.00060 2.09984 A22 2.10841 -0.00080 0.00000 -0.00950 -0.00946 2.09895 A23 2.09144 0.00034 0.00000 0.00313 0.00306 2.09449 A24 1.35770 -0.00037 0.00000 -0.02501 -0.02496 1.33274 A25 4.19478 0.00020 0.00000 -0.00046 -0.00048 4.19430 A26 4.19985 -0.00046 0.00000 -0.00637 -0.00641 4.19344 A27 2.70336 0.00067 0.00000 -0.00441 -0.00443 2.69893 A28 2.71923 0.00130 0.00000 -0.01916 -0.01918 2.70005 D1 -2.94841 -0.00039 0.00000 -0.00447 -0.00447 -2.95288 D2 0.01957 0.00020 0.00000 -0.01196 -0.01194 0.00763 D3 -1.45062 -0.00017 0.00000 -0.00940 -0.00936 -1.45998 D4 0.57502 -0.00059 0.00000 0.02990 0.02986 0.60488 D5 -2.74018 0.00000 0.00000 0.02241 0.02238 -2.71780 D6 2.07281 -0.00037 0.00000 0.02497 0.02497 2.09778 D7 0.00871 0.00067 0.00000 -0.02081 -0.02083 -0.01213 D8 2.96374 0.00083 0.00000 -0.01331 -0.01330 2.95044 D9 -2.96173 0.00010 0.00000 -0.01341 -0.01345 -2.97518 D10 -0.00670 0.00026 0.00000 -0.00592 -0.00592 -0.01262 D11 -1.10368 0.00006 0.00000 -0.00610 -0.00614 -1.10982 D12 1.85136 0.00021 0.00000 0.00139 0.00139 1.85275 D13 -1.00093 -0.00037 0.00000 0.00144 0.00140 -0.99954 D14 1.09104 -0.00001 0.00000 0.00040 0.00033 1.09138 D15 -3.07696 -0.00010 0.00000 0.00259 0.00256 -3.07440 D16 2.94711 0.00032 0.00000 0.00558 0.00566 2.95277 D17 -0.61762 0.00130 0.00000 0.02557 0.02557 -0.59205 D18 -0.00536 0.00012 0.00000 -0.00229 -0.00225 -0.00760 D19 2.71310 0.00110 0.00000 0.01770 0.01766 2.73076 D20 1.75572 -0.00030 0.00000 -0.01697 -0.01691 1.73881 D21 2.13861 -0.00056 0.00000 -0.01410 -0.01408 2.12453 D22 -1.78488 0.00027 0.00000 -0.00171 -0.00163 -1.78651 D23 -1.40199 0.00001 0.00000 0.00115 0.00120 -1.40079 D24 -2.01430 0.00047 0.00000 -0.00866 -0.00865 -2.02296 D25 0.26389 -0.00004 0.00000 -0.01106 -0.01105 0.25283 D26 -1.35866 0.00047 0.00000 0.00766 0.00768 -1.35098 D27 2.20529 -0.00083 0.00000 0.02683 0.02687 2.23216 D28 2.68846 0.00049 0.00000 0.00465 0.00464 2.69310 D29 -0.03077 -0.00081 0.00000 0.02382 0.02382 -0.00694 D30 -0.01490 -0.00018 0.00000 0.00906 0.00907 -0.00583 D31 -2.73413 -0.00148 0.00000 0.02822 0.02826 -2.70588 D32 -1.46948 -0.00120 0.00000 -0.01462 -0.01463 -1.48412 Item Value Threshold Converged? Maximum Force 0.003474 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.037085 0.001800 NO RMS Displacement 0.009846 0.001200 NO Predicted change in Energy=-9.714174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137823 -0.171934 0.260283 2 6 0 -1.862176 0.992774 0.107376 3 1 0 -0.054517 -0.126430 0.438008 4 1 0 -1.497725 -1.124184 -0.158446 5 6 0 -3.259773 0.984348 0.103731 6 1 0 -1.347299 1.965697 0.157319 7 6 0 -3.968925 -0.190930 0.238729 8 1 0 -3.788993 1.949190 0.163114 9 1 0 -5.054004 -0.159565 0.411537 10 1 0 -3.597139 -1.138400 -0.175132 11 6 0 -3.246188 -0.784353 2.155687 12 6 0 -1.863405 -0.752378 2.165367 13 1 0 -3.818684 0.029158 2.625989 14 1 0 -3.779254 -1.744463 2.077569 15 1 0 -1.286806 -1.687002 2.100558 16 1 0 -1.336617 0.088466 2.636846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380077 0.000000 3 H 1.098730 2.151642 0.000000 4 H 1.100747 2.164485 1.853137 0.000000 5 C 2.421604 1.397627 3.408700 2.760336 0.000000 6 H 2.150337 1.101895 2.475291 3.109614 2.150227 7 C 2.831247 2.420082 3.920007 2.671243 1.379274 8 H 3.396662 2.151851 4.281364 3.846939 1.102053 9 H 3.919121 3.407076 4.999667 3.728605 2.150011 10 H 2.678036 2.762573 3.734995 2.099528 2.167404 11 C 2.900486 3.044543 3.683754 2.920243 2.709061 12 C 2.119606 2.698311 2.578305 2.381610 3.035853 13 H 3.581064 3.331649 4.356652 3.803962 2.754369 14 H 3.571069 3.879344 4.379481 3.254210 3.407683 15 H 2.388355 3.388956 2.591909 2.337595 3.875052 16 H 2.399037 2.737189 2.554379 3.051251 3.304211 6 7 8 9 10 6 H 0.000000 7 C 3.395672 0.000000 8 H 2.441756 2.149001 0.000000 9 H 4.280307 1.099202 2.471602 0.000000 10 H 3.848080 1.098730 3.111982 1.850610 0.000000 11 C 3.893845 2.132892 3.425966 2.588556 2.383534 12 C 3.418561 2.908672 3.874968 3.688804 2.938159 13 H 3.994028 2.402086 3.123004 2.542721 3.042787 14 H 4.833948 2.414699 4.160325 2.629173 2.339901 15 H 4.137880 3.591434 4.820428 4.402004 3.288977 16 H 3.110011 3.571844 3.949151 4.339642 3.810824 11 12 13 14 15 11 C 0.000000 12 C 1.383187 0.000000 13 H 1.100334 2.155479 0.000000 14 H 1.100942 2.159263 1.856893 0.000000 15 H 2.158007 1.100085 3.103497 2.493216 0.000000 16 H 2.154017 1.098552 2.482799 3.104657 1.855363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369970 -1.417150 0.519705 2 6 0 -1.239830 -0.713252 -0.288060 3 1 0 -0.248561 -2.500712 0.384203 4 1 0 -0.089399 -1.041780 1.515707 5 6 0 -1.254802 0.684273 -0.295932 6 1 0 -1.815598 -1.244684 -1.062813 7 6 0 -0.409980 1.413810 0.514284 8 1 0 -1.831250 1.196939 -1.082953 9 1 0 -0.310551 2.498541 0.366918 10 1 0 -0.119527 1.057529 1.512236 11 6 0 1.453668 0.705311 -0.243394 12 6 0 1.458077 -0.677795 -0.257679 13 1 0 1.289613 1.264691 -1.176623 14 1 0 1.999339 1.254652 0.539256 15 1 0 2.011664 -1.238364 0.510104 16 1 0 1.291290 -1.218001 -1.199579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3612251 3.8651016 2.4583482 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 142.1994711383 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999167 0.001059 0.000651 -0.040785 Ang= 4.68 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) = 0.111705951832 A.U. after 12 cycles NFock= 11 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 0.000440710 0.000320423 -0.002194327 2 6 0.001452782 0.001302459 -0.000179138 3 1 0.000097839 -0.000114527 0.000145010 4 1 0.000002176 -0.000391827 0.000886351 5 6 -0.001156026 0.000358081 -0.000456258 6 1 0.000165049 0.000083812 0.000200060 7 6 -0.001950663 0.000566449 -0.000155273 8 1 0.000091197 0.000065935 -0.000229316 9 1 0.000082932 -0.000203921 0.000124879 10 1 0.000737759 -0.000978020 0.000202851 11 6 0.002292221 -0.000451255 0.001756047 12 6 -0.003179532 -0.001605125 0.001238146 13 1 0.000325350 -0.000208938 -0.000393271 14 1 0.000688447 0.000777680 -0.000975813 15 1 -0.000342467 -0.000203771 -0.000373970 16 1 0.000252224 0.000682547 0.000404022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179532 RMS 0.000952948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002974443 RMS 0.000599708 Search for a saddle point. Step number 19 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23051 0.00461 0.00566 0.01095 0.01297 Eigenvalues --- 0.01592 0.01808 0.01971 0.02310 0.02547 Eigenvalues --- 0.03062 0.03434 0.03914 0.04834 0.05741 Eigenvalues --- 0.07867 0.08812 0.09849 0.10101 0.10370 Eigenvalues --- 0.11329 0.12497 0.12705 0.14853 0.16040 Eigenvalues --- 0.16735 0.20111 0.26445 0.28110 0.29288 Eigenvalues --- 0.30084 0.32167 0.34915 0.35170 0.35718 Eigenvalues --- 0.36501 0.37276 0.38530 0.45804 0.53337 Eigenvalues --- 0.79554 0.84817 Eigenvectors required to have negative eigenvalues: R13 R6 D17 D6 A16 1 -0.29326 0.28578 0.23678 -0.23082 0.21379 D13 D27 R4 D19 D31 1 -0.20703 -0.20505 0.20239 0.20177 -0.18856 RFO step: Lambda0=4.873188019D-05 Lambda=-9.08421739D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00716795 RMS(Int)= 0.00004117 Iteration 2 RMS(Cart)= 0.00003972 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60797 0.00031 0.00000 0.00250 0.00250 2.61047 R2 2.07630 0.00012 0.00000 0.00084 0.00084 2.07714 R3 2.08011 0.00000 0.00000 0.00015 0.00015 2.08026 R4 2.64113 0.00186 0.00000 0.00159 0.00160 2.64273 R5 2.08228 0.00016 0.00000 -0.00041 -0.00041 2.08187 R6 5.17254 0.00140 0.00000 0.02740 0.02740 5.19994 R7 2.60645 0.00110 0.00000 0.00340 0.00340 2.60985 R8 2.08258 0.00000 0.00000 -0.00032 -0.00032 2.08225 R9 2.07719 -0.00007 0.00000 -0.00047 -0.00047 2.07672 R10 2.07630 0.00110 0.00000 0.00031 0.00031 2.07660 R11 4.50423 0.00064 0.00000 0.00835 0.00834 4.51257 R12 4.42177 -0.00025 0.00000 -0.01783 -0.01783 4.40394 R13 2.61384 -0.00297 0.00000 -0.00227 -0.00227 2.61157 R14 2.07933 -0.00049 0.00000 -0.00069 -0.00069 2.07864 R15 2.08048 -0.00091 0.00000 -0.00201 -0.00200 2.07848 R16 2.07886 0.00002 0.00000 0.00090 0.00090 2.07976 R17 2.07596 0.00109 0.00000 -0.00035 -0.00035 2.07561 A1 2.09493 -0.00008 0.00000 -0.00147 -0.00147 2.09346 A2 2.11336 0.00071 0.00000 0.00530 0.00530 2.11866 A3 2.00395 -0.00036 0.00000 -0.00373 -0.00373 2.00021 A4 2.11771 -0.00004 0.00000 -0.00462 -0.00462 2.11309 A5 2.08851 -0.00013 0.00000 0.00097 0.00097 2.08948 A6 1.06788 0.00035 0.00000 -0.00719 -0.00719 1.06069 A7 2.06314 0.00019 0.00000 0.00341 0.00341 2.06655 A8 1.76443 -0.00056 0.00000 0.00059 0.00057 1.76500 A9 1.73160 0.00028 0.00000 0.00387 0.00387 1.73547 A10 2.11650 -0.00016 0.00000 -0.00099 -0.00102 2.11548 A11 2.06551 0.00001 0.00000 0.00101 0.00102 2.06653 A12 2.08729 0.00011 0.00000 -0.00060 -0.00059 2.08670 A13 2.09280 0.00028 0.00000 -0.00119 -0.00118 2.09162 A14 2.12228 -0.00013 0.00000 -0.00100 -0.00103 2.12125 A15 2.00188 -0.00002 0.00000 0.00042 0.00042 2.00230 A16 1.10782 0.00070 0.00000 -0.00694 -0.00692 1.10090 A17 1.40441 0.00046 0.00000 -0.00855 -0.00859 1.39583 A18 1.72893 0.00005 0.00000 -0.00463 -0.00465 1.72428 A19 2.03888 -0.00013 0.00000 0.00540 0.00541 2.04429 A20 2.09446 0.00009 0.00000 0.00057 0.00056 2.09502 A21 2.09984 -0.00019 0.00000 -0.00153 -0.00153 2.09831 A22 2.09895 -0.00039 0.00000 -0.00337 -0.00336 2.09559 A23 2.09449 -0.00009 0.00000 -0.00484 -0.00486 2.08964 A24 1.33274 0.00075 0.00000 -0.01073 -0.01076 1.32198 A25 4.19430 -0.00010 0.00000 -0.00096 -0.00097 4.19333 A26 4.19344 -0.00047 0.00000 -0.00821 -0.00822 4.18522 A27 2.69893 0.00041 0.00000 0.01321 0.01321 2.71214 A28 2.70005 0.00056 0.00000 -0.01578 -0.01578 2.68427 D1 -2.95288 0.00021 0.00000 0.00141 0.00141 -2.95147 D2 0.00763 0.00040 0.00000 0.00019 0.00019 0.00782 D3 -1.45998 -0.00027 0.00000 0.00026 0.00027 -1.45971 D4 0.60488 -0.00044 0.00000 0.00203 0.00202 0.60690 D5 -2.71780 -0.00025 0.00000 0.00081 0.00081 -2.71699 D6 2.09778 -0.00091 0.00000 0.00087 0.00088 2.09866 D7 -0.01213 0.00061 0.00000 0.00272 0.00273 -0.00940 D8 2.95044 0.00042 0.00000 -0.00107 -0.00107 2.94936 D9 -2.97518 0.00045 0.00000 0.00416 0.00416 -2.97103 D10 -0.01262 0.00026 0.00000 0.00036 0.00036 -0.01226 D11 -1.10982 0.00051 0.00000 0.01040 0.01040 -1.09942 D12 1.85275 0.00032 0.00000 0.00660 0.00660 1.85935 D13 -0.99954 -0.00039 0.00000 0.00094 0.00093 -0.99861 D14 1.09138 -0.00018 0.00000 -0.00402 -0.00403 1.08735 D15 -3.07440 -0.00005 0.00000 0.00107 0.00106 -3.07333 D16 2.95277 -0.00009 0.00000 -0.00801 -0.00801 2.94475 D17 -0.59205 0.00028 0.00000 -0.01308 -0.01307 -0.60513 D18 -0.00760 0.00011 0.00000 -0.00433 -0.00433 -0.01194 D19 2.73076 0.00049 0.00000 -0.00940 -0.00939 2.72137 D20 1.73881 -0.00018 0.00000 0.00718 0.00717 1.74598 D21 2.12453 -0.00038 0.00000 0.00932 0.00931 2.13385 D22 -1.78651 0.00025 0.00000 0.00203 0.00203 -1.78448 D23 -1.40079 0.00005 0.00000 0.00417 0.00417 -1.39662 D24 -2.02296 -0.00030 0.00000 -0.00679 -0.00675 -2.02970 D25 0.25283 -0.00023 0.00000 -0.00631 -0.00629 0.24654 D26 -1.35098 0.00012 0.00000 0.00427 0.00426 -1.34672 D27 2.23216 -0.00045 0.00000 0.02005 0.02004 2.25220 D28 2.69310 0.00019 0.00000 0.00070 0.00070 2.69381 D29 -0.00694 -0.00038 0.00000 0.01648 0.01648 0.00954 D30 -0.00583 -0.00022 0.00000 -0.01251 -0.01251 -0.01833 D31 -2.70588 -0.00079 0.00000 0.00327 0.00327 -2.70260 D32 -1.48412 -0.00032 0.00000 -0.00728 -0.00724 -1.49135 Item Value Threshold Converged? Maximum Force 0.002974 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.019780 0.001800 NO RMS Displacement 0.007173 0.001200 NO Predicted change in Energy=-2.124496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140311 -0.169742 0.263795 2 6 0 -1.863132 0.996776 0.105577 3 1 0 -0.057131 -0.123775 0.444882 4 1 0 -1.495315 -1.125138 -0.152152 5 6 0 -3.261537 0.984214 0.099997 6 1 0 -1.347972 1.969359 0.154426 7 6 0 -3.967150 -0.194568 0.241236 8 1 0 -3.794575 1.946927 0.156538 9 1 0 -5.051074 -0.165000 0.419914 10 1 0 -3.595998 -1.140348 -0.177465 11 6 0 -3.244064 -0.779267 2.156644 12 6 0 -1.862311 -0.754360 2.160608 13 1 0 -3.810799 0.036565 2.629039 14 1 0 -3.780329 -1.735476 2.068180 15 1 0 -1.293668 -1.694169 2.092526 16 1 0 -1.333963 0.077999 2.644791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 H 1.099174 2.152302 0.000000 4 H 1.100827 2.168924 1.851365 0.000000 5 C 2.420340 1.398472 3.408050 2.762695 0.000000 6 H 2.151938 1.101678 2.476256 3.113135 2.152952 7 C 2.827038 2.421692 3.915959 2.670333 1.381074 8 H 3.396603 2.153104 4.282457 3.849606 1.101881 9 H 3.913881 3.407565 4.994176 3.727271 2.150694 10 H 2.677161 2.765906 3.734210 2.100891 2.168552 11 C 2.894853 3.044369 3.676458 2.916897 2.709239 12 C 2.112099 2.699932 2.569053 2.370870 3.037531 13 H 3.573296 3.329154 4.345834 3.800795 2.756045 14 H 3.560481 3.872035 4.369769 3.244022 3.397000 15 H 2.385718 3.393147 2.590347 2.324444 3.875103 16 H 2.401670 2.751687 2.551590 3.049010 3.318546 6 7 8 9 10 6 H 0.000000 7 C 3.398559 0.000000 8 H 2.446707 2.150107 0.000000 9 H 4.282398 1.098950 2.471516 0.000000 10 H 3.851500 1.098892 3.111633 1.850786 0.000000 11 C 3.893455 2.129206 3.425730 2.580473 2.387949 12 C 3.421689 2.903051 3.879033 3.680431 2.936196 13 H 3.990603 2.404053 3.124581 2.541484 3.050856 14 H 4.827486 2.397295 4.149057 2.607291 2.330466 15 H 4.144951 3.581003 4.822880 4.387948 3.280290 16 H 3.127197 3.575618 3.967230 4.338899 3.816583 11 12 13 14 15 11 C 0.000000 12 C 1.381983 0.000000 13 H 1.099967 2.154436 0.000000 14 H 1.099883 2.156369 1.858930 0.000000 15 H 2.155273 1.100559 3.101489 2.487123 0.000000 16 H 2.149809 1.098365 2.477233 3.099335 1.856664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352534 -1.418137 0.517379 2 6 0 -1.235770 -0.725734 -0.288065 3 1 0 -0.217487 -2.500307 0.380062 4 1 0 -0.070762 -1.043856 1.513541 5 6 0 -1.264429 0.672437 -0.292555 6 1 0 -1.807218 -1.264108 -1.060913 7 6 0 -0.419505 1.408106 0.515072 8 1 0 -1.847932 1.182213 -1.076005 9 1 0 -0.326028 2.492665 0.364452 10 1 0 -0.129173 1.056223 1.514796 11 6 0 1.444081 0.718251 -0.249559 12 6 0 1.463228 -0.663593 -0.253745 13 1 0 1.273493 1.269361 -1.186097 14 1 0 1.974109 1.276935 0.535733 15 1 0 2.024055 -1.209636 0.519910 16 1 0 1.316518 -1.207475 -1.196652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3695655 3.8671771 2.4610727 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 142.2334770429 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000252 -0.000649 -0.005031 Ang= 0.58 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) = 0.111698091408 A.U. after 13 cycles NFock= 12 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 0.000908705 0.000038516 -0.000561814 2 6 -0.001030268 0.000254846 -0.000270051 3 1 0.000002719 0.000043209 -0.000038864 4 1 -0.000261930 0.000064661 0.000177131 5 6 0.000620683 0.000006680 -0.000035988 6 1 0.000017770 0.000011770 0.000043239 7 6 -0.001033715 0.001288405 0.000495953 8 1 0.000124344 0.000091636 -0.000277599 9 1 -0.000160527 -0.000148483 -0.000138353 10 1 0.000765960 -0.000833051 0.000289879 11 6 -0.000638532 0.000060816 -0.000815204 12 6 -0.000152371 -0.001415897 0.001155634 13 1 0.000091885 -0.000315891 -0.000034587 14 1 0.000086160 -0.000003714 -0.000025395 15 1 -0.000154677 0.000030850 -0.000223305 16 1 0.000813795 0.000825649 0.000259324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415897 RMS 0.000528139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308303 RMS 0.000299929 Search for a saddle point. Step number 20 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21954 -0.00330 0.00470 0.01112 0.01509 Eigenvalues --- 0.01595 0.01768 0.02031 0.02320 0.02486 Eigenvalues --- 0.03053 0.03277 0.03905 0.04847 0.05756 Eigenvalues --- 0.07857 0.08776 0.09861 0.10188 0.10398 Eigenvalues --- 0.11327 0.12466 0.12810 0.14913 0.16084 Eigenvalues --- 0.16760 0.20083 0.26403 0.28039 0.29274 Eigenvalues --- 0.30111 0.32203 0.34944 0.35158 0.35704 Eigenvalues --- 0.36490 0.37275 0.38641 0.46059 0.53489 Eigenvalues --- 0.79577 0.84838 Eigenvectors required to have negative eigenvalues: R6 R13 D17 D6 A16 1 0.31290 -0.29829 0.23651 -0.22300 0.21589 R4 D19 D13 D31 D27 1 0.20722 0.20261 -0.20047 -0.19793 -0.18629 RFO step: Lambda0=4.471836011D-06 Lambda=-3.34491646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.03765441 RMS(Int)= 0.00129805 Iteration 2 RMS(Cart)= 0.00142252 RMS(Int)= 0.00025886 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00025885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00017 0.00000 0.00753 0.00753 2.61800 R2 2.07714 0.00000 0.00000 0.00043 0.00043 2.07757 R3 2.08026 -0.00004 0.00000 0.00209 0.00209 2.08236 R4 2.64273 -0.00030 0.00000 -0.00873 -0.00871 2.63402 R5 2.08187 0.00002 0.00000 0.00065 0.00065 2.08251 R6 5.19994 0.00078 0.00000 0.19632 0.19616 5.39610 R7 2.60985 0.00031 0.00000 -0.00401 -0.00391 2.60594 R8 2.08225 0.00001 0.00000 0.00081 0.00081 2.08306 R9 2.07672 0.00013 0.00000 -0.00474 -0.00474 2.07198 R10 2.07660 0.00131 0.00000 0.02657 0.02660 2.10321 R11 4.51257 -0.00041 0.00000 -0.08436 -0.08416 4.42841 R12 4.40394 0.00004 0.00000 -0.11691 -0.11696 4.28699 R13 2.61157 0.00044 0.00000 0.00580 0.00578 2.61735 R14 2.07864 -0.00030 0.00000 -0.00611 -0.00611 2.07252 R15 2.07848 -0.00009 0.00000 0.00181 0.00176 2.08024 R16 2.07976 -0.00009 0.00000 0.00194 0.00194 2.08170 R17 2.07561 0.00115 0.00000 0.01672 0.01671 2.09232 A1 2.09346 0.00006 0.00000 -0.00339 -0.00389 2.08957 A2 2.11866 -0.00021 0.00000 -0.01570 -0.01621 2.10245 A3 2.00021 0.00017 0.00000 -0.00122 -0.00179 1.99843 A4 2.11309 0.00042 0.00000 0.00996 0.00969 2.12278 A5 2.08948 -0.00023 0.00000 -0.01130 -0.01076 2.07872 A6 1.06069 0.00008 0.00000 -0.05317 -0.05305 1.00764 A7 2.06655 -0.00015 0.00000 0.00095 0.00066 2.06722 A8 1.76500 0.00011 0.00000 0.00933 0.00980 1.77480 A9 1.73547 0.00007 0.00000 0.04003 0.03942 1.77489 A10 2.11548 0.00018 0.00000 0.00524 0.00516 2.12064 A11 2.06653 -0.00020 0.00000 -0.00844 -0.00894 2.05759 A12 2.08670 0.00004 0.00000 0.01100 0.01055 2.09725 A13 2.09162 0.00032 0.00000 0.02814 0.02784 2.11946 A14 2.12125 -0.00039 0.00000 -0.03499 -0.03528 2.08597 A15 2.00230 0.00006 0.00000 0.02311 0.02289 2.02519 A16 1.10090 0.00030 0.00000 0.03599 0.03688 1.13778 A17 1.39583 0.00031 0.00000 0.02197 0.02170 1.41753 A18 1.72428 -0.00003 0.00000 -0.01009 -0.00974 1.71454 A19 2.04429 -0.00014 0.00000 0.02169 0.02161 2.06590 A20 2.09502 0.00006 0.00000 -0.00359 -0.00359 2.09144 A21 2.09831 -0.00006 0.00000 0.00452 0.00438 2.10269 A22 2.09559 -0.00022 0.00000 -0.02517 -0.02515 2.07044 A23 2.08964 0.00019 0.00000 0.00235 0.00232 2.09195 A24 1.32198 0.00019 0.00000 -0.07639 -0.07630 1.24568 A25 4.19333 0.00001 0.00000 0.00093 0.00079 4.19412 A26 4.18522 -0.00004 0.00000 -0.02281 -0.02283 4.16239 A27 2.71214 -0.00006 0.00000 0.01162 0.01159 2.72373 A28 2.68427 0.00037 0.00000 -0.10782 -0.10791 2.57636 D1 -2.95147 -0.00010 0.00000 -0.00395 -0.00375 -2.95522 D2 0.00782 0.00013 0.00000 -0.00642 -0.00628 0.00154 D3 -1.45971 -0.00016 0.00000 -0.03223 -0.03236 -1.49207 D4 0.60690 -0.00020 0.00000 0.05326 0.05332 0.66022 D5 -2.71699 0.00003 0.00000 0.05079 0.05079 -2.66620 D6 2.09866 -0.00026 0.00000 0.02498 0.02471 2.12337 D7 -0.00940 0.00028 0.00000 -0.03437 -0.03435 -0.04376 D8 2.94936 0.00039 0.00000 0.01558 0.01552 2.96489 D9 -2.97103 0.00007 0.00000 -0.03066 -0.03067 -3.00169 D10 -0.01226 0.00018 0.00000 0.01929 0.01921 0.00695 D11 -1.09942 0.00016 0.00000 0.02344 0.02336 -1.07605 D12 1.85935 0.00027 0.00000 0.07339 0.07324 1.93259 D13 -0.99861 -0.00038 0.00000 -0.01738 -0.01781 -1.01642 D14 1.08735 0.00004 0.00000 -0.00606 -0.00630 1.08105 D15 -3.07333 -0.00007 0.00000 0.01123 0.01183 -3.06150 D16 2.94475 0.00025 0.00000 -0.00436 -0.00405 2.94070 D17 -0.60513 0.00025 0.00000 0.04778 0.04805 -0.55707 D18 -0.01194 0.00016 0.00000 -0.05287 -0.05302 -0.06496 D19 2.72137 0.00017 0.00000 -0.00073 -0.00092 2.72045 D20 1.74598 0.00001 0.00000 -0.03339 -0.03303 1.71295 D21 2.13385 -0.00003 0.00000 -0.01067 -0.01027 2.12357 D22 -1.78448 0.00008 0.00000 0.01825 0.01835 -1.76613 D23 -1.39662 0.00003 0.00000 0.04097 0.04111 -1.35551 D24 -2.02970 0.00004 0.00000 -0.04819 -0.04828 -2.07799 D25 0.24654 0.00001 0.00000 -0.04707 -0.04698 0.19956 D26 -1.34672 -0.00012 0.00000 -0.01232 -0.01219 -1.35891 D27 2.25220 -0.00049 0.00000 0.09549 0.09572 2.34792 D28 2.69381 0.00005 0.00000 -0.03011 -0.03014 2.66366 D29 0.00954 -0.00032 0.00000 0.07771 0.07777 0.08731 D30 -0.01833 0.00011 0.00000 -0.04173 -0.04174 -0.06007 D31 -2.70260 -0.00026 0.00000 0.06609 0.06617 -2.63643 D32 -1.49135 0.00031 0.00000 -0.02539 -0.02524 -1.51660 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.129457 0.001800 NO RMS Displacement 0.037658 0.001200 NO Predicted change in Energy=-3.922844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147816 -0.155263 0.296876 2 6 0 -1.882783 1.001175 0.092492 3 1 0 -0.063496 -0.089274 0.465923 4 1 0 -1.486855 -1.114705 -0.125953 5 6 0 -3.276608 0.991031 0.092951 6 1 0 -1.364971 1.973923 0.101341 7 6 0 -3.988658 -0.179920 0.246290 8 1 0 -3.799337 1.961514 0.095422 9 1 0 -5.069086 -0.171941 0.432840 10 1 0 -3.567466 -1.133023 -0.144724 11 6 0 -3.230713 -0.776031 2.146724 12 6 0 -1.845677 -0.771947 2.145448 13 1 0 -3.778228 0.040486 2.632877 14 1 0 -3.786328 -1.719828 2.035687 15 1 0 -1.315104 -1.735695 2.089124 16 1 0 -1.296201 0.009493 2.705216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385387 0.000000 3 H 1.099401 2.153679 0.000000 4 H 1.101936 2.163660 1.851426 0.000000 5 C 2.426382 1.393862 3.410316 2.772230 0.000000 6 H 2.149145 1.102019 2.466483 3.099378 2.149535 7 C 2.841399 2.419370 3.932347 2.696554 1.379006 8 H 3.398808 2.143698 4.277793 3.854829 1.102310 9 H 3.923662 3.412414 5.006382 3.746122 2.163564 10 H 2.646835 2.729328 3.706766 2.080777 2.157010 11 C 2.854076 3.032366 3.650752 2.884580 2.709723 12 C 2.069910 2.712926 2.542247 2.324974 3.060784 13 H 3.523392 3.311977 4.302531 3.767759 2.757968 14 H 3.526056 3.847511 4.356873 3.213478 3.373840 15 H 2.395392 3.435004 2.629070 2.306880 3.907332 16 H 2.418525 2.855492 2.558076 3.052162 3.421894 6 7 8 9 10 6 H 0.000000 7 C 3.397614 0.000000 8 H 2.434405 2.155074 0.000000 9 H 4.293611 1.096444 2.505543 0.000000 10 H 3.816365 1.112968 3.112490 1.874065 0.000000 11 C 3.902157 2.131074 3.467755 2.584944 2.343412 12 C 3.456769 2.923981 3.935887 3.699108 2.887875 13 H 3.996331 2.405963 3.182684 2.559610 3.022683 14 H 4.821665 2.369429 4.161379 2.571097 2.268575 15 H 4.208923 3.600606 4.880125 4.391012 3.228998 16 H 3.262496 3.651235 4.109392 4.408092 3.819181 11 12 13 14 15 11 C 0.000000 12 C 1.385043 0.000000 13 H 1.096731 2.152299 0.000000 14 H 1.100813 2.162557 1.858873 0.000000 15 H 2.143323 1.101586 3.085040 2.471853 0.000000 16 H 2.161319 1.107209 2.483275 3.104763 1.850840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068544 -1.448504 0.495736 2 6 0 -1.099829 -0.925376 -0.267208 3 1 0 0.237587 -2.494904 0.354270 4 1 0 0.149667 -1.039687 1.495493 5 6 0 -1.377150 0.440528 -0.283004 6 1 0 -1.600290 -1.571155 -1.006772 7 6 0 -0.669879 1.328532 0.499858 8 1 0 -2.093022 0.812707 -1.034070 9 1 0 -0.755259 2.412042 0.355269 10 1 0 -0.276883 0.996882 1.486904 11 6 0 1.284496 0.948172 -0.259893 12 6 0 1.563230 -0.408374 -0.239092 13 1 0 1.023088 1.436962 -1.206239 14 1 0 1.682424 1.611961 0.522940 15 1 0 2.236092 -0.797013 0.541746 16 1 0 1.602652 -0.977665 -1.187915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007206 3.8671135 2.4468711 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 142.2378653228 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995970 0.002540 -0.003136 -0.089597 Ang= 10.29 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) = 0.112297574606 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 -0.001377583 -0.006089115 0.004682093 2 6 -0.001446340 0.003755258 0.001861764 3 1 -0.000055139 0.000110532 0.000374364 4 1 0.000547303 -0.000293831 -0.001366796 5 6 0.003193884 0.006637644 -0.004055939 6 1 -0.000246590 0.000328135 0.000096105 7 6 0.007229832 -0.013345561 0.005292704 8 1 -0.000831240 -0.000350965 0.000819780 9 1 -0.000075288 0.000315775 -0.001287193 10 1 -0.005835764 0.005443112 0.000257126 11 6 -0.007124164 0.002077113 -0.005505971 12 6 0.007763614 0.002124955 0.000975402 13 1 -0.001111336 0.000825960 0.001662340 14 1 0.001074352 -0.000202483 0.001923228 15 1 0.000983331 -0.000007790 -0.001643590 16 1 -0.002688872 -0.001328740 -0.004085416 ------------------------------------------------------------------- Cartesian Forces: Max 0.013345561 RMS 0.003734114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008123965 RMS 0.001998488 Search for a saddle point. Step number 21 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 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 --- -0.22561 0.00476 0.00897 0.01114 0.01486 Eigenvalues --- 0.01610 0.01943 0.02142 0.02321 0.02586 Eigenvalues --- 0.03008 0.03165 0.03866 0.04980 0.05677 Eigenvalues --- 0.07881 0.08792 0.09810 0.10190 0.10476 Eigenvalues --- 0.11385 0.12510 0.12817 0.14862 0.16143 Eigenvalues --- 0.16775 0.19979 0.26392 0.28011 0.29225 Eigenvalues --- 0.30110 0.32477 0.34956 0.35166 0.35686 Eigenvalues --- 0.36467 0.37286 0.38657 0.45980 0.53497 Eigenvalues --- 0.79455 0.84764 Eigenvectors required to have negative eigenvalues: R13 R6 D6 D27 D31 1 -0.29526 0.23066 -0.22287 -0.22068 -0.21903 R4 D17 R11 A16 D13 1 0.20717 0.20512 0.20123 0.20096 -0.19846 RFO step: Lambda0=7.420827186D-04 Lambda=-1.81549255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02880213 RMS(Int)= 0.00080597 Iteration 2 RMS(Cart)= 0.00088069 RMS(Int)= 0.00016103 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00016103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61800 0.00531 0.00000 -0.00648 -0.00648 2.61152 R2 2.07757 0.00001 0.00000 -0.00061 -0.00061 2.07696 R3 2.08236 0.00061 0.00000 -0.00168 -0.00168 2.08067 R4 2.63402 -0.00220 0.00000 0.00712 0.00710 2.64111 R5 2.08251 0.00017 0.00000 -0.00042 -0.00042 2.08210 R6 5.39610 -0.00506 0.00000 -0.15503 -0.15516 5.24094 R7 2.60594 0.00556 0.00000 0.00363 0.00367 2.60961 R8 2.08306 0.00009 0.00000 -0.00065 -0.00065 2.08241 R9 2.07198 -0.00014 0.00000 0.00395 0.00395 2.07593 R10 2.10321 -0.00812 0.00000 -0.02195 -0.02195 2.08125 R11 4.42841 -0.00150 0.00000 0.05629 0.05648 4.48489 R12 4.28699 -0.00038 0.00000 0.08868 0.08861 4.37560 R13 2.61735 0.00567 0.00000 -0.00501 -0.00499 2.61236 R14 2.07252 0.00191 0.00000 0.00527 0.00527 2.07779 R15 2.08024 -0.00038 0.00000 -0.00214 -0.00216 2.07807 R16 2.08170 0.00056 0.00000 -0.00177 -0.00177 2.07993 R17 2.09232 -0.00351 0.00000 -0.01336 -0.01332 2.07900 A1 2.08957 -0.00021 0.00000 0.00414 0.00379 2.09337 A2 2.10245 0.00002 0.00000 0.01188 0.01154 2.11399 A3 1.99843 -0.00004 0.00000 0.00312 0.00275 2.00118 A4 2.12278 -0.00259 0.00000 -0.00703 -0.00722 2.11556 A5 2.07872 0.00175 0.00000 0.00839 0.00872 2.08744 A6 1.00764 -0.00201 0.00000 0.04092 0.04098 1.04861 A7 2.06722 0.00063 0.00000 -0.00078 -0.00093 2.06629 A8 1.77480 0.00068 0.00000 -0.00674 -0.00647 1.76833 A9 1.77489 -0.00011 0.00000 -0.02965 -0.02999 1.74490 A10 2.12064 -0.00178 0.00000 -0.00367 -0.00379 2.11685 A11 2.05759 0.00168 0.00000 0.00753 0.00728 2.06487 A12 2.09725 0.00002 0.00000 -0.00817 -0.00839 2.08886 A13 2.11946 -0.00141 0.00000 -0.02155 -0.02171 2.09775 A14 2.08597 0.00205 0.00000 0.02901 0.02876 2.11473 A15 2.02519 -0.00132 0.00000 -0.01889 -0.01898 2.00621 A16 1.13778 -0.00242 0.00000 -0.02563 -0.02512 1.11266 A17 1.41753 -0.00154 0.00000 -0.01441 -0.01452 1.40300 A18 1.71454 -0.00127 0.00000 0.00412 0.00440 1.71894 A19 2.06590 0.00133 0.00000 -0.01701 -0.01709 2.04881 A20 2.09144 0.00080 0.00000 0.00476 0.00473 2.09617 A21 2.10269 -0.00173 0.00000 -0.00352 -0.00357 2.09912 A22 2.07044 0.00113 0.00000 0.02228 0.02229 2.09272 A23 2.09195 -0.00056 0.00000 -0.00193 -0.00195 2.09000 A24 1.24568 -0.00018 0.00000 0.06379 0.06392 1.30960 A25 4.19412 -0.00093 0.00000 0.00124 0.00116 4.19528 A26 4.16239 0.00057 0.00000 0.02035 0.02034 4.18273 A27 2.72373 -0.00108 0.00000 -0.00866 -0.00870 2.71503 A28 2.57636 -0.00023 0.00000 0.09692 0.09685 2.67320 D1 -2.95522 0.00018 0.00000 0.00312 0.00325 -2.95196 D2 0.00154 -0.00101 0.00000 0.00673 0.00683 0.00837 D3 -1.49207 0.00154 0.00000 0.02697 0.02687 -1.46520 D4 0.66022 0.00076 0.00000 -0.04360 -0.04355 0.61667 D5 -2.66620 -0.00043 0.00000 -0.03999 -0.03998 -2.70618 D6 2.12337 0.00212 0.00000 -0.01975 -0.01994 2.10344 D7 -0.04376 -0.00117 0.00000 0.03178 0.03179 -0.01196 D8 2.96489 -0.00186 0.00000 -0.00575 -0.00578 2.95910 D9 -3.00169 -0.00010 0.00000 0.02725 0.02726 -2.97444 D10 0.00695 -0.00080 0.00000 -0.01028 -0.01032 -0.00337 D11 -1.07605 0.00048 0.00000 -0.01345 -0.01346 -1.08952 D12 1.93259 -0.00022 0.00000 -0.05098 -0.05104 1.88155 D13 -1.01642 0.00292 0.00000 0.00890 0.00861 -1.00781 D14 1.08105 -0.00031 0.00000 -0.00059 -0.00072 1.08033 D15 -3.06150 0.00059 0.00000 -0.01521 -0.01486 -3.07636 D16 2.94070 -0.00003 0.00000 0.00735 0.00756 2.94826 D17 -0.55707 -0.00251 0.00000 -0.03360 -0.03341 -0.59049 D18 -0.06496 0.00057 0.00000 0.04454 0.04447 -0.02050 D19 2.72045 -0.00192 0.00000 0.00359 0.00349 2.72394 D20 1.71295 0.00185 0.00000 0.02408 0.02430 1.73726 D21 2.12357 0.00150 0.00000 0.00780 0.00803 2.13160 D22 -1.76613 -0.00057 0.00000 -0.01594 -0.01585 -1.78198 D23 -1.35551 -0.00092 0.00000 -0.03222 -0.03213 -1.38763 D24 -2.07799 0.00034 0.00000 0.03403 0.03394 -2.04404 D25 0.19956 0.00119 0.00000 0.03261 0.03270 0.23226 D26 -1.35891 0.00151 0.00000 0.02042 0.02051 -1.33840 D27 2.34792 0.00174 0.00000 -0.07650 -0.07634 2.27158 D28 2.66366 0.00031 0.00000 0.03633 0.03630 2.69997 D29 0.08731 0.00054 0.00000 -0.06059 -0.06054 0.02676 D30 -0.06007 0.00140 0.00000 0.04499 0.04501 -0.01506 D31 -2.63643 0.00163 0.00000 -0.05193 -0.05184 -2.68827 D32 -1.51660 -0.00042 0.00000 0.02333 0.02340 -1.49319 Item Value Threshold Converged? Maximum Force 0.008124 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.093835 0.001800 NO RMS Displacement 0.028859 0.001200 NO Predicted change in Energy=-6.139784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139916 -0.164367 0.269541 2 6 0 -1.866986 0.999117 0.103772 3 1 0 -0.056889 -0.113483 0.449643 4 1 0 -1.491460 -1.119772 -0.149886 5 6 0 -3.264522 0.985234 0.098054 6 1 0 -1.352931 1.972751 0.145550 7 6 0 -3.970611 -0.192575 0.243720 8 1 0 -3.796864 1.949222 0.138856 9 1 0 -5.054846 -0.168671 0.418778 10 1 0 -3.586499 -1.141372 -0.162750 11 6 0 -3.242588 -0.777585 2.157152 12 6 0 -1.860267 -0.762616 2.158621 13 1 0 -3.803441 0.041880 2.629238 14 1 0 -3.786545 -1.729120 2.067925 15 1 0 -1.301188 -1.707798 2.084480 16 1 0 -1.323774 0.059148 2.655840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381957 0.000000 3 H 1.099078 2.152662 0.000000 4 H 1.101045 2.166807 1.852038 0.000000 5 C 2.421765 1.397618 3.408768 2.763381 0.000000 6 H 2.151284 1.101798 2.474786 3.109689 2.152121 7 C 2.830953 2.421767 3.919933 2.675969 1.380947 8 H 3.397604 2.151363 4.282376 3.849283 1.101964 9 H 3.917776 3.409606 4.998356 3.731714 2.153977 10 H 2.669678 2.758523 3.726892 2.095190 2.166597 11 C 2.891425 3.043899 3.674954 2.916498 2.710700 12 C 2.108419 2.706687 2.567908 2.364907 3.045135 13 H 3.564417 3.323273 4.337213 3.797133 2.754494 14 H 3.561921 3.871161 4.374866 3.249216 3.394203 15 H 2.387925 3.401576 2.600541 2.318268 3.879818 16 H 2.403786 2.773387 2.549923 3.047962 3.341618 6 7 8 9 10 6 H 0.000000 7 C 3.398605 0.000000 8 H 2.444056 2.151390 0.000000 9 H 4.285384 1.098536 2.479182 0.000000 10 H 3.844689 1.101352 3.112393 1.854822 0.000000 11 C 3.896369 2.129196 3.437472 2.583989 2.373302 12 C 3.433959 2.906087 3.896655 3.685805 2.917550 13 H 3.987727 2.402834 3.136877 2.548819 3.040123 14 H 4.829270 2.392190 4.153506 2.600630 2.315465 15 H 4.160356 3.579122 4.836077 4.385592 3.254769 16 H 3.156625 3.589907 4.002969 4.356288 3.808625 11 12 13 14 15 11 C 0.000000 12 C 1.382402 0.000000 13 H 1.099521 2.155138 0.000000 14 H 1.099668 2.157058 1.857902 0.000000 15 H 2.153975 1.100652 3.101516 2.485503 0.000000 16 H 2.151896 1.100158 2.479870 3.099804 1.857165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312419 -1.427964 0.511366 2 6 0 -1.219696 -0.755435 -0.285100 3 1 0 -0.152861 -2.506287 0.370895 4 1 0 -0.040878 -1.049535 1.509042 5 6 0 -1.284763 0.640663 -0.288807 6 1 0 -1.784569 -1.308237 -1.052751 7 6 0 -0.455081 1.399392 0.513048 8 1 0 -1.896297 1.133246 -1.061925 9 1 0 -0.390008 2.486440 0.368567 10 1 0 -0.141209 1.043250 1.506841 11 6 0 1.423341 0.754108 -0.254165 12 6 0 1.483696 -0.626966 -0.248767 13 1 0 1.233710 1.294127 -1.192975 14 1 0 1.936189 1.334428 0.526529 15 1 0 2.058956 -1.148036 0.531615 16 1 0 1.366495 -1.182184 -1.191287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3736903 3.8631441 2.4552120 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 142.2104912441 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997058 -0.002378 0.002319 0.076578 Ang= -8.79 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) = 0.111683821970 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 0.000221024 -0.000477414 -0.000454501 2 6 -0.000379012 0.000536086 0.000293292 3 1 -0.000012232 0.000006834 0.000093253 4 1 -0.000041271 -0.000085557 0.000158480 5 6 0.000145120 0.000560729 -0.000815797 6 1 -0.000042808 0.000066013 0.000114150 7 6 0.000748050 -0.000748594 0.000649113 8 1 -0.000054928 -0.000038894 0.000061235 9 1 -0.000014862 0.000016780 -0.000232551 10 1 -0.000457740 0.000332821 0.000103777 11 6 -0.000998950 0.000461714 -0.000993858 12 6 0.000543222 -0.000442570 0.001388136 13 1 0.000087515 -0.000134634 0.000348438 14 1 0.000131514 -0.000272258 0.000137810 15 1 -0.000035253 0.000080098 -0.000269051 16 1 0.000160611 0.000138848 -0.000581927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388136 RMS 0.000441045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596389 RMS 0.000172378 Search for a saddle point. Step number 22 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 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 --- -0.21978 0.00425 0.00867 0.01109 0.01369 Eigenvalues --- 0.01611 0.01909 0.01986 0.02311 0.02591 Eigenvalues --- 0.02978 0.03210 0.03884 0.04985 0.05627 Eigenvalues --- 0.07911 0.08829 0.09870 0.10197 0.10439 Eigenvalues --- 0.11348 0.12476 0.12844 0.14899 0.16114 Eigenvalues --- 0.16850 0.19974 0.26415 0.28025 0.29260 Eigenvalues --- 0.30116 0.32396 0.34952 0.35182 0.35693 Eigenvalues --- 0.36480 0.37287 0.38717 0.46039 0.53551 Eigenvalues --- 0.79482 0.84705 Eigenvectors required to have negative eigenvalues: R13 D31 R6 D27 D6 1 -0.29569 -0.22860 0.22732 -0.22600 -0.22555 D17 R11 R4 D19 A16 1 0.21156 0.21019 0.20815 0.19888 0.19850 RFO step: Lambda0=9.911619763D-07 Lambda=-5.15232753D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00636206 RMS(Int)= 0.00004473 Iteration 2 RMS(Cart)= 0.00004292 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61152 0.00053 0.00000 -0.00135 -0.00135 2.61017 R2 2.07696 0.00000 0.00000 -0.00028 -0.00028 2.07668 R3 2.08067 0.00003 0.00000 -0.00074 -0.00074 2.07994 R4 2.64111 -0.00018 0.00000 -0.00072 -0.00071 2.64040 R5 2.08210 0.00004 0.00000 0.00011 0.00011 2.08221 R6 5.24094 0.00008 0.00000 -0.03014 -0.03014 5.21081 R7 2.60961 0.00044 0.00000 -0.00030 -0.00029 2.60932 R8 2.08241 -0.00001 0.00000 -0.00010 -0.00010 2.08231 R9 2.07593 -0.00002 0.00000 0.00062 0.00062 2.07655 R10 2.08125 -0.00045 0.00000 -0.00217 -0.00217 2.07908 R11 4.48489 -0.00012 0.00000 -0.00163 -0.00165 4.48324 R12 4.37560 0.00009 0.00000 0.00528 0.00530 4.38089 R13 2.61236 0.00060 0.00000 0.00202 0.00201 2.61437 R14 2.07779 0.00000 0.00000 0.00067 0.00067 2.07846 R15 2.07807 0.00010 0.00000 0.00199 0.00199 2.08007 R16 2.07993 -0.00007 0.00000 -0.00139 -0.00139 2.07854 R17 2.07900 -0.00009 0.00000 -0.00254 -0.00255 2.07645 A1 2.09337 -0.00003 0.00000 0.00134 0.00129 2.09466 A2 2.11399 0.00011 0.00000 0.00437 0.00433 2.11832 A3 2.00118 -0.00002 0.00000 0.00062 0.00057 2.00174 A4 2.11556 -0.00011 0.00000 -0.00019 -0.00021 2.11535 A5 2.08744 0.00009 0.00000 0.00092 0.00094 2.08838 A6 1.04861 0.00000 0.00000 0.01055 0.01055 1.05916 A7 2.06629 0.00003 0.00000 -0.00060 -0.00060 2.06569 A8 1.76833 0.00009 0.00000 -0.00136 -0.00135 1.76698 A9 1.74490 -0.00004 0.00000 -0.00799 -0.00801 1.73689 A10 2.11685 -0.00019 0.00000 -0.00112 -0.00114 2.11571 A11 2.06487 0.00017 0.00000 0.00149 0.00149 2.06636 A12 2.08886 0.00000 0.00000 -0.00134 -0.00134 2.08751 A13 2.09775 -0.00017 0.00000 -0.00389 -0.00390 2.09385 A14 2.11473 0.00022 0.00000 0.00312 0.00308 2.11780 A15 2.00621 -0.00013 0.00000 -0.00297 -0.00297 2.00323 A16 1.11266 -0.00003 0.00000 -0.00698 -0.00697 1.10570 A17 1.40300 0.00012 0.00000 -0.00234 -0.00236 1.40064 A18 1.71894 -0.00010 0.00000 0.00461 0.00461 1.72354 A19 2.04881 0.00016 0.00000 0.00565 0.00566 2.05447 A20 2.09617 -0.00002 0.00000 -0.00382 -0.00384 2.09233 A21 2.09912 -0.00024 0.00000 -0.00349 -0.00348 2.09564 A22 2.09272 -0.00007 0.00000 0.00287 0.00288 2.09561 A23 2.09000 0.00014 0.00000 0.00395 0.00393 2.09393 A24 1.30960 0.00017 0.00000 0.01229 0.01226 1.32186 A25 4.19528 -0.00026 0.00000 -0.00731 -0.00732 4.18796 A26 4.18273 0.00007 0.00000 0.00682 0.00681 4.18953 A27 2.71503 -0.00016 0.00000 -0.01515 -0.01514 2.69989 A28 2.67320 0.00028 0.00000 0.01781 0.01781 2.69101 D1 -2.95196 -0.00003 0.00000 0.00212 0.00213 -2.94984 D2 0.00837 0.00004 0.00000 0.00291 0.00292 0.01129 D3 -1.46520 0.00016 0.00000 0.00737 0.00737 -1.45783 D4 0.61667 -0.00019 0.00000 -0.01523 -0.01524 0.60144 D5 -2.70618 -0.00012 0.00000 -0.01444 -0.01445 -2.72062 D6 2.10344 0.00000 0.00000 -0.00998 -0.00999 2.09344 D7 -0.01196 0.00017 0.00000 0.00993 0.00993 -0.00204 D8 2.95910 0.00007 0.00000 0.00325 0.00325 2.96235 D9 -2.97444 0.00009 0.00000 0.00899 0.00899 -2.96544 D10 -0.00337 -0.00001 0.00000 0.00232 0.00232 -0.00105 D11 -1.08952 0.00011 0.00000 -0.00168 -0.00169 -1.09120 D12 1.88155 0.00001 0.00000 -0.00836 -0.00836 1.87319 D13 -1.00781 0.00005 0.00000 0.00023 0.00020 -1.00761 D14 1.08033 -0.00013 0.00000 -0.00027 -0.00030 1.08003 D15 -3.07636 -0.00009 0.00000 -0.00412 -0.00410 -3.08046 D16 2.94826 0.00014 0.00000 0.00207 0.00208 2.95034 D17 -0.59049 -0.00012 0.00000 -0.00964 -0.00963 -0.60012 D18 -0.02050 0.00022 0.00000 0.00857 0.00856 -0.01194 D19 2.72394 -0.00003 0.00000 -0.00315 -0.00315 2.72079 D20 1.73726 0.00029 0.00000 0.00828 0.00829 1.74554 D21 2.13160 0.00020 0.00000 0.00559 0.00558 2.13719 D22 -1.78198 0.00004 0.00000 -0.00315 -0.00314 -1.78512 D23 -1.38763 -0.00005 0.00000 -0.00584 -0.00585 -1.39348 D24 -2.04404 0.00015 0.00000 0.00647 0.00648 -2.03757 D25 0.23226 0.00015 0.00000 0.00885 0.00889 0.24115 D26 -1.33840 0.00009 0.00000 0.00005 0.00006 -1.33835 D27 2.27158 -0.00019 0.00000 -0.01776 -0.01776 2.25382 D28 2.69997 -0.00002 0.00000 -0.00892 -0.00891 2.69105 D29 0.02676 -0.00030 0.00000 -0.02673 -0.02672 0.00004 D30 -0.01506 0.00014 0.00000 0.00623 0.00622 -0.00884 D31 -2.68827 -0.00015 0.00000 -0.01158 -0.01159 -2.69986 D32 -1.49319 0.00014 0.00000 0.00853 0.00858 -1.48462 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.020819 0.001800 NO RMS Displacement 0.006370 0.001200 NO Predicted change in Energy=-2.537378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138249 -0.166388 0.260745 2 6 0 -1.864584 0.998135 0.105316 3 1 0 -0.055653 -0.118791 0.443415 4 1 0 -1.493094 -1.122550 -0.153114 5 6 0 -3.261745 0.984432 0.099381 6 1 0 -1.350998 1.971718 0.154875 7 6 0 -3.966581 -0.193795 0.246264 8 1 0 -3.795400 1.947390 0.145500 9 1 0 -5.051404 -0.166555 0.419241 10 1 0 -3.588974 -1.141639 -0.165378 11 6 0 -3.246949 -0.777505 2.153854 12 6 0 -1.863633 -0.758827 2.162246 13 1 0 -3.808888 0.038250 2.631860 14 1 0 -3.785116 -1.733796 2.067389 15 1 0 -1.299318 -1.700250 2.090914 16 1 0 -1.328740 0.070165 2.646028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381244 0.000000 3 H 1.098931 2.152688 0.000000 4 H 1.100655 2.168432 1.851922 0.000000 5 C 2.420673 1.397240 3.408003 2.762472 0.000000 6 H 2.151271 1.101857 2.476166 3.112803 2.151457 7 C 2.828501 2.420527 3.916612 2.672120 1.380792 8 H 3.397320 2.151917 4.282938 3.848937 1.101908 9 H 3.916363 3.407473 4.996037 3.728684 2.151734 10 H 2.671844 2.761418 3.728432 2.096003 2.167338 11 C 2.898956 3.043081 3.680201 2.918419 2.706566 12 C 2.119639 2.705158 2.575425 2.372864 3.041229 13 H 3.577202 3.329433 4.347496 3.803477 2.758274 14 H 3.567441 3.873193 4.376577 3.249249 3.396429 15 H 2.393365 3.397559 2.600378 2.325285 3.876189 16 H 2.404541 2.757440 2.551070 3.047093 3.325327 6 7 8 9 10 6 H 0.000000 7 C 3.396920 0.000000 8 H 2.444541 2.150378 0.000000 9 H 4.281950 1.098865 2.474114 0.000000 10 H 3.847608 1.100202 3.111487 1.852369 0.000000 11 C 3.892143 2.120729 3.429189 2.576471 2.372428 12 C 3.427565 2.900455 3.888778 3.681132 2.922530 13 H 3.989358 2.402037 3.134802 2.545873 3.043853 14 H 4.828402 2.391868 4.152697 2.603098 2.318269 15 H 4.151417 3.575812 4.829113 4.384616 3.262733 16 H 3.134045 3.575856 3.982590 4.344288 3.805408 11 12 13 14 15 11 C 0.000000 12 C 1.383468 0.000000 13 H 1.099873 2.154039 0.000000 14 H 1.100723 2.156771 1.859929 0.000000 15 H 2.156081 1.099917 3.100475 2.486136 0.000000 16 H 2.154137 1.098810 2.480394 3.102077 1.855636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380043 -1.415085 0.515700 2 6 0 -1.249015 -0.703368 -0.288154 3 1 0 -0.263231 -2.498645 0.374627 4 1 0 -0.088766 -1.046999 1.511245 5 6 0 -1.253654 0.693864 -0.289778 6 1 0 -1.830440 -1.229517 -1.062235 7 6 0 -0.391545 1.413392 0.513734 8 1 0 -1.837557 1.215011 -1.065449 9 1 0 -0.282881 2.497351 0.369760 10 1 0 -0.099248 1.048978 1.509831 11 6 0 1.452614 0.696656 -0.249716 12 6 0 1.455872 -0.686802 -0.253645 13 1 0 1.294653 1.246919 -1.188853 14 1 0 1.994456 1.247252 0.534403 15 1 0 2.006814 -1.238822 0.521954 16 1 0 1.300826 -1.233461 -1.194128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711336 3.8659120 2.4587289 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 142.2257749080 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.000663 0.000426 0.021512 Ang= -2.47 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) = 0.111665930881 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.000454036 -0.000252726 0.000258295 2 6 0.000381264 0.000461056 -0.000224510 3 1 0.000038690 0.000043034 -0.000085787 4 1 -0.000138042 0.000006183 0.000094514 5 6 -0.000212587 0.000807510 -0.000389439 6 1 0.000058400 0.000012521 -0.000028205 7 6 -0.000678675 -0.000320632 0.000276836 8 1 0.000044758 0.000064900 -0.000045253 9 1 -0.000096793 -0.000086447 -0.000080923 10 1 0.000135900 -0.000283625 -0.000034621 11 6 0.000825398 -0.000265994 0.000192686 12 6 -0.001205576 -0.000712117 0.000332825 13 1 -0.000079240 -0.000238420 -0.000109352 14 1 0.000268319 0.000406118 0.000094772 15 1 -0.000036338 -0.000218403 -0.000380163 16 1 0.000240486 0.000577041 0.000128325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205576 RMS 0.000359142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011332 RMS 0.000259970 Search for a saddle point. Step number 23 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 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 --- -0.21466 0.00316 0.00662 0.00932 0.01179 Eigenvalues --- 0.01658 0.01937 0.01960 0.02283 0.02511 Eigenvalues --- 0.02836 0.03317 0.03945 0.04963 0.05525 Eigenvalues --- 0.07935 0.08826 0.09871 0.10213 0.10435 Eigenvalues --- 0.11324 0.12464 0.12855 0.14854 0.16070 Eigenvalues --- 0.16910 0.19916 0.26427 0.27971 0.29280 Eigenvalues --- 0.30147 0.32423 0.34958 0.35156 0.35682 Eigenvalues --- 0.36460 0.37293 0.38707 0.46106 0.53592 Eigenvalues --- 0.79420 0.84599 Eigenvectors required to have negative eigenvalues: R13 D31 D6 D27 R6 1 -0.29483 -0.23911 -0.23287 -0.23115 0.21997 R11 D17 R4 D19 A28 1 0.20985 0.20970 0.20784 0.20308 0.19653 RFO step: Lambda0=1.736513412D-06 Lambda=-3.14854451D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597033 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 0.00039 0.00000 0.00092 0.00092 2.61109 R2 2.07668 0.00003 0.00000 -0.00019 -0.00019 2.07648 R3 2.07994 0.00000 0.00000 0.00007 0.00007 2.08000 R4 2.64040 0.00071 0.00000 0.00160 0.00159 2.64200 R5 2.08221 0.00004 0.00000 -0.00012 -0.00012 2.08209 R6 5.21081 0.00017 0.00000 -0.00396 -0.00395 5.20685 R7 2.60932 0.00101 0.00000 0.00272 0.00272 2.61204 R8 2.08231 0.00003 0.00000 -0.00023 -0.00023 2.08207 R9 2.07655 0.00008 0.00000 0.00008 0.00008 2.07663 R10 2.07908 0.00039 0.00000 0.00053 0.00053 2.07961 R11 4.48324 0.00008 0.00000 -0.01882 -0.01883 4.46441 R12 4.38089 0.00009 0.00000 -0.01467 -0.01466 4.36623 R13 2.61437 -0.00092 0.00000 -0.00243 -0.00243 2.61195 R14 2.07846 -0.00018 0.00000 -0.00035 -0.00035 2.07810 R15 2.08007 -0.00051 0.00000 -0.00189 -0.00189 2.07818 R16 2.07854 0.00019 0.00000 0.00065 0.00065 2.07919 R17 2.07645 0.00086 0.00000 0.00239 0.00238 2.07883 A1 2.09466 -0.00001 0.00000 -0.00062 -0.00063 2.09403 A2 2.11832 -0.00008 0.00000 -0.00219 -0.00220 2.11612 A3 2.00174 0.00009 0.00000 0.00130 0.00130 2.00304 A4 2.11535 0.00006 0.00000 -0.00075 -0.00075 2.11460 A5 2.08838 -0.00007 0.00000 -0.00004 -0.00004 2.08834 A6 1.05916 -0.00034 0.00000 -0.00401 -0.00401 1.05516 A7 2.06569 0.00001 0.00000 0.00077 0.00078 2.06647 A8 1.76698 0.00005 0.00000 0.00016 0.00016 1.76714 A9 1.73689 0.00022 0.00000 0.00337 0.00336 1.74026 A10 2.11571 -0.00020 0.00000 -0.00049 -0.00049 2.11522 A11 2.06636 0.00003 0.00000 -0.00018 -0.00018 2.06617 A12 2.08751 0.00016 0.00000 0.00098 0.00098 2.08849 A13 2.09385 0.00020 0.00000 0.00034 0.00034 2.09419 A14 2.11780 -0.00018 0.00000 -0.00146 -0.00146 2.11635 A15 2.00323 -0.00004 0.00000 -0.00084 -0.00085 2.00238 A16 1.10570 0.00041 0.00000 0.00373 0.00373 1.10943 A17 1.40064 0.00029 0.00000 0.00179 0.00178 1.40242 A18 1.72354 -0.00014 0.00000 -0.00337 -0.00337 1.72017 A19 2.05447 0.00001 0.00000 0.00493 0.00493 2.05940 A20 2.09233 0.00017 0.00000 0.00366 0.00366 2.09598 A21 2.09564 -0.00002 0.00000 0.00198 0.00198 2.09761 A22 2.09561 -0.00016 0.00000 0.00095 0.00095 2.09656 A23 2.09393 -0.00002 0.00000 -0.00453 -0.00453 2.08939 A24 1.32186 0.00023 0.00000 0.00573 0.00572 1.32758 A25 4.18796 0.00015 0.00000 0.00564 0.00564 4.19360 A26 4.18953 -0.00017 0.00000 -0.00358 -0.00358 4.18595 A27 2.69989 0.00002 0.00000 -0.00561 -0.00561 2.69428 A28 2.69101 0.00027 0.00000 0.01582 0.01582 2.70684 D1 -2.94984 0.00002 0.00000 -0.00027 -0.00027 -2.95011 D2 0.01129 -0.00005 0.00000 -0.00031 -0.00031 0.01098 D3 -1.45783 -0.00017 0.00000 -0.00222 -0.00222 -1.46005 D4 0.60144 0.00001 0.00000 0.00375 0.00375 0.60519 D5 -2.72062 -0.00006 0.00000 0.00372 0.00372 -2.71691 D6 2.09344 -0.00018 0.00000 0.00180 0.00181 2.09525 D7 -0.00204 -0.00001 0.00000 0.00497 0.00497 0.00294 D8 2.96235 -0.00010 0.00000 0.00706 0.00705 2.96941 D9 -2.96544 0.00007 0.00000 0.00509 0.00509 -2.96036 D10 -0.00105 -0.00002 0.00000 0.00717 0.00717 0.00611 D11 -1.09120 0.00036 0.00000 0.00951 0.00951 -1.08169 D12 1.87319 0.00028 0.00000 0.01159 0.01159 1.88478 D13 -1.00761 -0.00005 0.00000 -0.00140 -0.00141 -1.00902 D14 1.08003 0.00002 0.00000 -0.00199 -0.00199 1.07804 D15 -3.08046 0.00011 0.00000 0.00002 0.00003 -3.08043 D16 2.95034 -0.00003 0.00000 0.00447 0.00447 2.95481 D17 -0.60012 -0.00007 0.00000 -0.00130 -0.00131 -0.60142 D18 -0.01194 0.00007 0.00000 0.00249 0.00248 -0.00945 D19 2.72079 0.00003 0.00000 -0.00329 -0.00329 2.71750 D20 1.74554 -0.00002 0.00000 0.00264 0.00263 1.74818 D21 2.13719 -0.00014 0.00000 0.00582 0.00582 2.14300 D22 -1.78512 -0.00001 0.00000 -0.00259 -0.00259 -1.78771 D23 -1.39348 -0.00013 0.00000 0.00059 0.00059 -1.39289 D24 -2.03757 -0.00001 0.00000 -0.00471 -0.00472 -2.04228 D25 0.24115 0.00010 0.00000 0.00050 0.00050 0.24165 D26 -1.33835 0.00013 0.00000 0.01352 0.01352 -1.32483 D27 2.25382 -0.00014 0.00000 -0.00230 -0.00230 2.25152 D28 2.69105 0.00013 0.00000 0.00743 0.00743 2.69849 D29 0.00004 -0.00014 0.00000 -0.00838 -0.00839 -0.00835 D30 -0.00884 0.00012 0.00000 0.01305 0.01304 0.00420 D31 -2.69986 -0.00016 0.00000 -0.00277 -0.00278 -2.70263 D32 -1.48462 -0.00033 0.00000 0.00331 0.00330 -1.48132 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.024481 0.001800 NO RMS Displacement 0.005965 0.001200 NO Predicted change in Energy=-1.490791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136724 -0.163704 0.263814 2 6 0 -1.863630 1.000595 0.105077 3 1 0 -0.054472 -0.114589 0.447503 4 1 0 -1.490856 -1.119101 -0.152510 5 6 0 -3.261609 0.985204 0.097484 6 1 0 -1.350536 1.974427 0.153416 7 6 0 -3.965412 -0.194368 0.251889 8 1 0 -3.796194 1.947910 0.134217 9 1 0 -5.051192 -0.168248 0.419203 10 1 0 -3.584951 -1.143694 -0.154423 11 6 0 -3.247012 -0.777479 2.154888 12 6 0 -1.864905 -0.764450 2.160998 13 1 0 -3.808199 0.036741 2.635954 14 1 0 -3.790619 -1.729767 2.071037 15 1 0 -1.303434 -1.707013 2.077959 16 1 0 -1.329581 0.067532 2.642029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381731 0.000000 3 H 1.098828 2.152659 0.000000 4 H 1.100690 2.167584 1.852636 0.000000 5 C 2.421320 1.398084 3.408487 2.761551 0.000000 6 H 2.151630 1.101795 2.475935 3.111784 2.152647 7 C 2.828879 2.422185 3.916641 2.672470 1.382234 8 H 3.398307 2.152455 4.283986 3.847513 1.101786 9 H 3.917553 3.409607 4.997088 3.729204 2.153268 10 H 2.670041 2.761931 3.726346 2.094241 2.167998 11 C 2.899344 3.045820 3.680612 2.919739 2.709276 12 C 2.119068 2.709648 2.576054 2.370234 3.044694 13 H 3.578268 3.334022 4.347722 3.805467 2.764448 14 H 3.572361 3.877262 4.382175 3.256683 3.397916 15 H 2.387617 3.396649 2.598867 2.314252 3.873598 16 H 2.397200 2.755347 2.544605 3.040322 3.324088 6 7 8 9 10 6 H 0.000000 7 C 3.398668 0.000000 8 H 2.445878 2.152170 0.000000 9 H 4.284455 1.098906 2.476764 0.000000 10 H 3.848384 1.100482 3.112226 1.852134 0.000000 11 C 3.895575 2.116016 3.436926 2.576593 2.362463 12 C 3.434590 2.895137 3.898027 3.679909 2.909220 13 H 3.994713 2.400394 3.148237 2.549713 3.038004 14 H 4.832425 2.386903 4.156514 2.599219 2.310509 15 H 4.154406 3.564934 4.832230 4.377780 3.241324 16 H 3.135264 3.567767 3.988624 4.341305 3.791294 11 12 13 14 15 11 C 0.000000 12 C 1.382182 0.000000 13 H 1.099686 2.154966 0.000000 14 H 1.099723 2.155993 1.854721 0.000000 15 H 2.155794 1.100260 3.102561 2.487299 0.000000 16 H 2.151254 1.100071 2.478817 3.100488 1.862221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405608 -1.409246 0.512115 2 6 0 -1.265116 -0.680007 -0.287032 3 1 0 -0.309907 -2.494410 0.368297 4 1 0 -0.107522 -1.048077 1.508218 5 6 0 -1.243401 0.717908 -0.285448 6 1 0 -1.859277 -1.194003 -1.059516 7 6 0 -0.359338 1.419254 0.512747 8 1 0 -1.826086 1.251641 -1.053264 9 1 0 -0.234047 2.502099 0.373666 10 1 0 -0.066749 1.045765 1.505701 11 6 0 1.465246 0.669429 -0.252876 12 6 0 1.444108 -0.712591 -0.251869 13 1 0 1.318952 1.222401 -1.192093 14 1 0 2.018734 1.214521 0.525531 15 1 0 1.978016 -1.272440 0.530488 16 1 0 1.272537 -1.255981 -1.192851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760052 3.8640052 2.4562133 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 142.2270978826 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000323 -0.000900 0.009493 Ang= -1.09 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) = 0.111668598733 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.000040377 0.000026440 -0.000166360 2 6 -0.000905599 0.000005550 0.000044850 3 1 0.000065822 -0.000041500 -0.000025417 4 1 -0.000007768 -0.000045475 0.000015162 5 6 0.000519444 -0.000133796 -0.000179830 6 1 -0.000028400 0.000018687 -0.000082901 7 6 0.000248972 0.000487002 -0.000156641 8 1 -0.000012462 -0.000025075 0.000070458 9 1 0.000026586 0.000022415 0.000098396 10 1 0.000020486 -0.000142549 -0.000353553 11 6 -0.001221592 -0.000036801 0.000224335 12 6 0.000673469 0.000615807 -0.000192708 13 1 0.000195964 0.000259399 0.000087545 14 1 0.000113467 -0.000600022 0.000003603 15 1 -0.000058129 0.000201660 0.000367512 16 1 0.000329360 -0.000611742 0.000245550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221592 RMS 0.000332216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804294 RMS 0.000199167 Search for a saddle point. Step number 24 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 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 --- -0.20908 0.00278 0.00368 0.00938 0.01182 Eigenvalues --- 0.01641 0.01915 0.01962 0.02242 0.02496 Eigenvalues --- 0.02847 0.03443 0.04382 0.05033 0.05921 Eigenvalues --- 0.07952 0.08826 0.09923 0.10213 0.10439 Eigenvalues --- 0.11303 0.12476 0.12881 0.14811 0.16065 Eigenvalues --- 0.16977 0.20069 0.26441 0.28024 0.29390 Eigenvalues --- 0.30255 0.32485 0.34977 0.35136 0.35678 Eigenvalues --- 0.36436 0.37291 0.38678 0.46332 0.53735 Eigenvalues --- 0.79570 0.84626 Eigenvectors required to have negative eigenvalues: R13 R6 D31 R11 D6 1 -0.29355 0.24451 -0.23564 0.23116 -0.23014 D27 D17 R4 D19 A16 1 -0.22109 0.21224 0.20852 0.20779 0.18964 RFO step: Lambda0=3.588788935D-07 Lambda=-2.57771090D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273898 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00008 0.00000 -0.00012 -0.00012 2.61097 R2 2.07648 0.00006 0.00000 0.00006 0.00006 2.07654 R3 2.08000 0.00004 0.00000 0.00007 0.00007 2.08008 R4 2.64200 -0.00069 0.00000 -0.00138 -0.00139 2.64061 R5 2.08209 0.00000 0.00000 0.00010 0.00010 2.08219 R6 5.20685 0.00040 0.00000 0.01609 0.01609 5.22294 R7 2.61204 -0.00029 0.00000 -0.00091 -0.00092 2.61113 R8 2.08207 -0.00001 0.00000 0.00011 0.00011 2.08218 R9 2.07663 -0.00001 0.00000 0.00001 0.00001 2.07664 R10 2.07961 0.00023 0.00000 0.00036 0.00036 2.07997 R11 4.46441 0.00012 0.00000 0.00774 0.00775 4.47215 R12 4.36623 0.00021 0.00000 0.00347 0.00346 4.36969 R13 2.61195 0.00080 0.00000 0.00104 0.00105 2.61299 R14 2.07810 0.00013 0.00000 0.00031 0.00031 2.07841 R15 2.07818 0.00039 0.00000 0.00121 0.00121 2.07939 R16 2.07919 -0.00023 0.00000 -0.00032 -0.00032 2.07887 R17 2.07883 -0.00042 0.00000 -0.00140 -0.00140 2.07743 A1 2.09403 0.00005 0.00000 0.00047 0.00047 2.09450 A2 2.11612 0.00000 0.00000 -0.00021 -0.00021 2.11591 A3 2.00304 -0.00004 0.00000 -0.00026 -0.00026 2.00278 A4 2.11460 0.00007 0.00000 0.00037 0.00037 2.11497 A5 2.08834 -0.00001 0.00000 -0.00009 -0.00009 2.08825 A6 1.05516 0.00012 0.00000 -0.00207 -0.00208 1.05308 A7 2.06647 -0.00003 0.00000 -0.00014 -0.00014 2.06633 A8 1.76714 0.00013 0.00000 0.00177 0.00177 1.76890 A9 1.74026 -0.00009 0.00000 0.00107 0.00107 1.74133 A10 2.11522 0.00000 0.00000 0.00009 0.00009 2.11531 A11 2.06617 0.00003 0.00000 0.00026 0.00027 2.06644 A12 2.08849 -0.00002 0.00000 -0.00050 -0.00050 2.08800 A13 2.09419 -0.00005 0.00000 -0.00031 -0.00031 2.09387 A14 2.11635 -0.00002 0.00000 0.00055 0.00055 2.11690 A15 2.00238 0.00008 0.00000 0.00025 0.00025 2.00263 A16 1.10943 -0.00013 0.00000 -0.00140 -0.00140 1.10803 A17 1.40242 0.00013 0.00000 -0.00017 -0.00017 1.40225 A18 1.72017 0.00002 0.00000 0.00065 0.00066 1.72083 A19 2.05940 -0.00002 0.00000 -0.00140 -0.00141 2.05799 A20 2.09598 -0.00017 0.00000 -0.00246 -0.00246 2.09353 A21 2.09761 -0.00031 0.00000 -0.00385 -0.00385 2.09377 A22 2.09656 -0.00014 0.00000 -0.00003 -0.00003 2.09653 A23 2.08939 0.00042 0.00000 0.00533 0.00533 2.09473 A24 1.32758 -0.00018 0.00000 -0.00550 -0.00549 1.32209 A25 4.19360 -0.00049 0.00000 -0.00630 -0.00630 4.18729 A26 4.18595 0.00029 0.00000 0.00530 0.00530 4.19126 A27 2.69428 0.00009 0.00000 0.00471 0.00471 2.69899 A28 2.70684 -0.00017 0.00000 -0.00742 -0.00742 2.69942 D1 -2.95011 -0.00014 0.00000 -0.00053 -0.00053 -2.95064 D2 0.01098 0.00003 0.00000 0.00037 0.00037 0.01136 D3 -1.46005 0.00006 0.00000 0.00022 0.00022 -1.45983 D4 0.60519 -0.00015 0.00000 -0.00047 -0.00047 0.60472 D5 -2.71691 0.00003 0.00000 0.00044 0.00044 -2.71647 D6 2.09525 0.00006 0.00000 0.00028 0.00028 2.09553 D7 0.00294 0.00006 0.00000 -0.00078 -0.00078 0.00216 D8 2.96941 0.00009 0.00000 -0.00175 -0.00175 2.96765 D9 -2.96036 -0.00012 0.00000 -0.00168 -0.00168 -2.96203 D10 0.00611 -0.00008 0.00000 -0.00265 -0.00265 0.00346 D11 -1.08169 -0.00015 0.00000 0.00066 0.00067 -1.08103 D12 1.88478 -0.00012 0.00000 -0.00031 -0.00031 1.88447 D13 -1.00902 -0.00007 0.00000 -0.00465 -0.00465 -1.01367 D14 1.07804 -0.00007 0.00000 -0.00498 -0.00498 1.07306 D15 -3.08043 -0.00009 0.00000 -0.00420 -0.00420 -3.08463 D16 2.95481 0.00003 0.00000 -0.00253 -0.00253 2.95228 D17 -0.60142 0.00006 0.00000 -0.00111 -0.00111 -0.60253 D18 -0.00945 -0.00001 0.00000 -0.00162 -0.00162 -0.01108 D19 2.71750 0.00002 0.00000 -0.00020 -0.00020 2.71730 D20 1.74818 0.00016 0.00000 0.00037 0.00037 1.74855 D21 2.14300 0.00005 0.00000 -0.00104 -0.00104 2.14196 D22 -1.78771 0.00016 0.00000 0.00160 0.00160 -1.78611 D23 -1.39289 0.00005 0.00000 0.00019 0.00019 -1.39270 D24 -2.04228 0.00023 0.00000 -0.00020 -0.00021 -2.04249 D25 0.24165 0.00002 0.00000 -0.00381 -0.00381 0.23785 D26 -1.32483 -0.00020 0.00000 -0.00157 -0.00157 -1.32640 D27 2.25152 -0.00003 0.00000 0.00584 0.00584 2.25736 D28 2.69849 -0.00008 0.00000 0.00139 0.00138 2.69987 D29 -0.00835 0.00009 0.00000 0.00880 0.00880 0.00045 D30 0.00420 -0.00017 0.00000 -0.00332 -0.00332 0.00088 D31 -2.70263 0.00000 0.00000 0.00409 0.00409 -2.69854 D32 -1.48132 0.00013 0.00000 -0.00113 -0.00115 -1.48247 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.010875 0.001800 NO RMS Displacement 0.002744 0.001200 NO Predicted change in Energy=-1.272043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137444 -0.163117 0.263483 2 6 0 -1.864933 1.000706 0.104496 3 1 0 -0.055126 -0.113902 0.446935 4 1 0 -1.491361 -1.118757 -0.152565 5 6 0 -3.262173 0.985053 0.096529 6 1 0 -1.352150 1.974800 0.152032 7 6 0 -3.965642 -0.194291 0.249862 8 1 0 -3.797247 1.947496 0.134734 9 1 0 -5.051099 -0.167975 0.419264 10 1 0 -3.585892 -1.143559 -0.157761 11 6 0 -3.247618 -0.776589 2.155574 12 6 0 -1.864958 -0.764181 2.162853 13 1 0 -3.806599 0.040681 2.634401 14 1 0 -3.788211 -1.731132 2.069513 15 1 0 -1.303965 -1.707015 2.081911 16 1 0 -1.324908 0.061778 2.647275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381665 0.000000 3 H 1.098858 2.152909 0.000000 4 H 1.100729 2.167431 1.852541 0.000000 5 C 2.420877 1.397351 3.408173 2.761131 0.000000 6 H 2.151559 1.101846 2.476270 3.111632 2.151945 7 C 2.828403 2.421183 3.916304 2.671825 1.381749 8 H 3.397914 2.152015 4.283726 3.847280 1.101844 9 H 3.916758 3.408306 4.996343 3.728634 2.152646 10 H 2.670883 2.761947 3.727219 2.094684 2.168052 11 C 2.899861 3.045901 3.681115 2.920449 2.709845 12 C 2.120887 2.711394 2.577350 2.372016 3.046592 13 H 3.575916 3.330486 4.345395 3.804183 2.762070 14 H 3.570292 3.875981 4.379968 3.253944 3.398093 15 H 2.391241 3.399501 2.602068 2.318199 3.876022 16 H 2.401705 2.763863 2.546509 3.043103 3.333428 6 7 8 9 10 6 H 0.000000 7 C 3.397773 0.000000 8 H 2.445311 2.151479 0.000000 9 H 4.283120 1.098912 2.475544 0.000000 10 H 3.848342 1.100671 3.112049 1.852446 0.000000 11 C 3.895782 2.118105 3.436062 2.576379 2.366562 12 C 3.436333 2.897789 3.898743 3.680633 2.913896 13 H 3.990901 2.401361 3.143941 2.549343 3.040939 14 H 4.831672 2.388408 4.156411 2.600320 2.312342 15 H 4.157224 3.567809 4.833570 4.378818 3.246660 16 H 3.144302 3.575841 3.997657 4.347565 3.799094 11 12 13 14 15 11 C 0.000000 12 C 1.382735 0.000000 13 H 1.099848 2.154097 0.000000 14 H 1.100363 2.154671 1.859774 0.000000 15 H 2.156132 1.100091 3.102074 2.484394 0.000000 16 H 2.154401 1.099330 2.481814 3.100999 1.857068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389587 -1.413391 0.512302 2 6 0 -1.256863 -0.694353 -0.287583 3 1 0 -0.280983 -2.497473 0.369255 4 1 0 -0.096482 -1.048350 1.508514 5 6 0 -1.252032 0.702989 -0.286301 6 1 0 -1.844829 -1.215540 -1.060063 7 6 0 -0.378211 1.414988 0.512901 8 1 0 -1.839007 1.229760 -1.055737 9 1 0 -0.264296 2.498842 0.371860 10 1 0 -0.083203 1.046292 1.507139 11 6 0 1.457560 0.687029 -0.252860 12 6 0 1.454289 -0.695701 -0.251375 13 1 0 1.301913 1.235486 -1.193411 14 1 0 2.003438 1.236162 0.528977 15 1 0 1.995871 -1.248220 0.530681 16 1 0 1.296648 -1.246320 -1.189722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760376 3.8596809 2.4549884 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 142.2081467031 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000178 0.000369 -0.006007 Ang= 0.69 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) = 0.111656871292 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.000123872 0.000052425 -0.000139025 2 6 0.000236749 0.000026743 0.000028591 3 1 0.000018045 -0.000012472 -0.000004793 4 1 -0.000025824 -0.000048974 0.000155206 5 6 -0.000272385 0.000072889 -0.000141506 6 1 0.000003634 0.000012550 -0.000027583 7 6 -0.000122603 0.000117156 -0.000191336 8 1 0.000005088 0.000014250 0.000048898 9 1 -0.000006194 -0.000031476 0.000022385 10 1 0.000020115 -0.000021551 -0.000119945 11 6 0.000129159 -0.000131266 0.000191185 12 6 0.000032252 -0.000023128 -0.000082083 13 1 -0.000035252 -0.000225654 -0.000007525 14 1 -0.000036504 0.000128609 0.000157427 15 1 -0.000139239 -0.000128816 -0.000026610 16 1 0.000069087 0.000198713 0.000136714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272385 RMS 0.000110037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346479 RMS 0.000090878 Search for a saddle point. Step number 25 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 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 --- -0.20455 0.00033 0.00829 0.01114 0.01204 Eigenvalues --- 0.01685 0.01924 0.02017 0.02207 0.02417 Eigenvalues --- 0.02873 0.03447 0.04418 0.05085 0.06977 Eigenvalues --- 0.07963 0.08855 0.09952 0.10222 0.10456 Eigenvalues --- 0.11263 0.12474 0.12917 0.14791 0.16058 Eigenvalues --- 0.16984 0.19964 0.26426 0.28218 0.29441 Eigenvalues --- 0.30384 0.32604 0.35017 0.35126 0.35680 Eigenvalues --- 0.36446 0.37296 0.38670 0.46855 0.53798 Eigenvalues --- 0.79704 0.84679 Eigenvectors required to have negative eigenvalues: R13 R6 D31 R11 D6 1 -0.28913 0.27770 -0.23685 0.23311 -0.23127 D27 D19 D17 R4 D13 1 -0.21455 0.20635 0.20572 0.20252 -0.19997 RFO step: Lambda0=3.699245809D-07 Lambda=-3.21584176D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04169023 RMS(Int)= 0.00111910 Iteration 2 RMS(Cart)= 0.00135391 RMS(Int)= 0.00032008 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00032008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 0.00007 0.00000 0.00059 0.00059 2.61156 R2 2.07654 0.00002 0.00000 0.00039 0.00039 2.07693 R3 2.08008 -0.00001 0.00000 0.00000 0.00000 2.08007 R4 2.64061 0.00035 0.00000 0.00320 0.00300 2.64362 R5 2.08219 0.00001 0.00000 0.00000 0.00000 2.08219 R6 5.22294 0.00010 0.00000 0.14608 0.14615 5.36910 R7 2.61113 0.00006 0.00000 -0.00090 -0.00109 2.61004 R8 2.08218 0.00001 0.00000 0.00036 0.00036 2.08254 R9 2.07664 0.00001 0.00000 -0.00060 -0.00060 2.07604 R10 2.07997 0.00005 0.00000 -0.00133 -0.00131 2.07866 R11 4.47215 0.00013 0.00000 0.02296 0.02241 4.49457 R12 4.36969 0.00016 0.00000 0.06004 0.06039 4.43008 R13 2.61299 -0.00003 0.00000 0.00233 0.00252 2.61551 R14 2.07841 -0.00015 0.00000 -0.00306 -0.00306 2.07535 R15 2.07939 -0.00014 0.00000 -0.00229 -0.00195 2.07744 R16 2.07887 0.00004 0.00000 0.00236 0.00236 2.08123 R17 2.07743 0.00028 0.00000 0.00487 0.00499 2.08243 A1 2.09450 -0.00001 0.00000 -0.00069 -0.00071 2.09379 A2 2.11591 0.00008 0.00000 0.00799 0.00797 2.12388 A3 2.00278 -0.00004 0.00000 -0.00381 -0.00383 1.99896 A4 2.11497 0.00008 0.00000 0.00170 0.00144 2.11640 A5 2.08825 -0.00004 0.00000 0.00086 0.00118 2.08942 A6 1.05308 -0.00012 0.00000 -0.03779 -0.03758 1.01550 A7 2.06633 -0.00004 0.00000 -0.00155 -0.00165 2.06468 A8 1.76890 0.00008 0.00000 0.01498 0.01425 1.78315 A9 1.74133 0.00006 0.00000 0.02798 0.02814 1.76946 A10 2.11531 -0.00004 0.00000 -0.00008 -0.00082 2.11449 A11 2.06644 0.00001 0.00000 -0.00012 0.00021 2.06664 A12 2.08800 0.00003 0.00000 -0.00046 -0.00012 2.08788 A13 2.09387 0.00007 0.00000 0.00434 0.00440 2.09828 A14 2.11690 -0.00007 0.00000 -0.00614 -0.00584 2.11106 A15 2.00263 0.00001 0.00000 0.00410 0.00384 2.00647 A16 1.10803 0.00020 0.00000 -0.00416 -0.00434 1.10369 A17 1.40225 0.00012 0.00000 -0.03226 -0.03268 1.36956 A18 1.72083 -0.00006 0.00000 -0.03169 -0.03202 1.68881 A19 2.05799 0.00003 0.00000 0.02513 0.02534 2.08333 A20 2.09353 0.00004 0.00000 0.00744 0.00757 2.10109 A21 2.09377 0.00012 0.00000 0.01048 0.01063 2.10440 A22 2.09653 -0.00020 0.00000 -0.02012 -0.02029 2.07624 A23 2.09473 0.00001 0.00000 0.00134 0.00167 2.09640 A24 1.32209 0.00000 0.00000 -0.04522 -0.04605 1.27604 A25 4.18729 0.00016 0.00000 0.01793 0.01820 4.20549 A26 4.19126 -0.00019 0.00000 -0.01878 -0.01862 4.17264 A27 2.69899 -0.00003 0.00000 -0.01608 -0.01588 2.68311 A28 2.69942 0.00005 0.00000 -0.03542 -0.03523 2.66419 D1 -2.95064 0.00001 0.00000 0.00741 0.00772 -2.94292 D2 0.01136 0.00001 0.00000 0.01388 0.01396 0.02531 D3 -1.45983 -0.00002 0.00000 0.00150 0.00112 -1.45871 D4 0.60472 -0.00009 0.00000 -0.00151 -0.00121 0.60351 D5 -2.71647 -0.00009 0.00000 0.00496 0.00503 -2.71144 D6 2.09553 -0.00011 0.00000 -0.00743 -0.00781 2.08772 D7 0.00216 -0.00003 0.00000 0.00126 0.00148 0.00364 D8 2.96765 -0.00005 0.00000 -0.00308 -0.00324 2.96441 D9 -2.96203 -0.00003 0.00000 -0.00538 -0.00495 -2.96698 D10 0.00346 -0.00005 0.00000 -0.00971 -0.00967 -0.00621 D11 -1.08103 0.00007 0.00000 0.03707 0.03749 -1.04354 D12 1.88447 0.00005 0.00000 0.03273 0.03276 1.91723 D13 -1.01367 -0.00004 0.00000 -0.04861 -0.04868 -1.06234 D14 1.07306 0.00002 0.00000 -0.05126 -0.05141 1.02165 D15 -3.08463 0.00002 0.00000 -0.03842 -0.03796 -3.12259 D16 2.95228 -0.00003 0.00000 -0.00607 -0.00664 2.94564 D17 -0.60253 0.00001 0.00000 0.00139 0.00111 -0.60143 D18 -0.01108 0.00000 0.00000 -0.00171 -0.00189 -0.01296 D19 2.71730 0.00003 0.00000 0.00574 0.00586 2.72316 D20 1.74855 -0.00003 0.00000 -0.00290 -0.00315 1.74540 D21 2.14196 -0.00006 0.00000 0.01640 0.01522 2.15719 D22 -1.78611 0.00002 0.00000 0.00440 0.00449 -1.78163 D23 -1.39270 -0.00001 0.00000 0.02370 0.02286 -1.36984 D24 -2.04249 0.00005 0.00000 -0.05473 -0.05463 -2.09713 D25 0.23785 0.00008 0.00000 -0.05480 -0.05509 0.18276 D26 -1.32640 -0.00001 0.00000 0.04631 0.04630 -1.28011 D27 2.25736 -0.00006 0.00000 0.08173 0.08153 2.33889 D28 2.69987 -0.00002 0.00000 0.03536 0.03536 2.73524 D29 0.00045 -0.00008 0.00000 0.07078 0.07059 0.07104 D30 0.00088 0.00000 0.00000 0.05144 0.05125 0.05213 D31 -2.69854 -0.00005 0.00000 0.08686 0.08648 -2.61206 D32 -1.48247 -0.00014 0.00000 -0.01047 -0.01045 -1.49293 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.149259 0.001800 NO RMS Displacement 0.041840 0.001200 NO Predicted change in Energy=-2.000848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130958 -0.139320 0.269532 2 6 0 -1.874274 1.013133 0.098661 3 1 0 -0.051681 -0.072349 0.466042 4 1 0 -1.462135 -1.106728 -0.137949 5 6 0 -3.272714 0.979319 0.082552 6 1 0 -1.375942 1.995119 0.136562 7 6 0 -3.960570 -0.207817 0.241292 8 1 0 -3.820697 1.934923 0.114387 9 1 0 -5.046008 -0.199617 0.410592 10 1 0 -3.560072 -1.151471 -0.157540 11 6 0 -3.244380 -0.750896 2.165556 12 6 0 -1.860961 -0.790816 2.151282 13 1 0 -3.771036 0.085498 2.644284 14 1 0 -3.831151 -1.678905 2.110511 15 1 0 -1.356707 -1.762872 2.033853 16 1 0 -1.280040 -0.017207 2.678918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381978 0.000000 3 H 1.099064 2.152926 0.000000 4 H 1.100726 2.172477 1.850440 0.000000 5 C 2.423517 1.398941 3.410004 2.770995 0.000000 6 H 2.152563 1.101848 2.477226 3.115164 2.152327 7 C 2.830582 2.421506 3.917689 2.682172 1.381172 8 H 3.400184 2.153719 4.284658 3.857219 1.102034 9 H 3.918055 3.409979 4.996257 3.737365 2.154547 10 H 2.665977 2.755552 3.723193 2.098506 2.163443 11 C 2.904390 3.043196 3.679960 2.934135 2.708016 12 C 2.120928 2.732703 2.574826 2.345089 3.066931 13 H 3.558090 3.307326 4.313150 3.807000 2.758570 14 H 3.612557 3.888956 4.423765 3.315900 3.389783 15 H 2.408259 3.423310 2.649338 2.271203 3.872760 16 H 2.417080 2.841204 2.531546 3.025716 3.421247 6 7 8 9 10 6 H 0.000000 7 C 3.397676 0.000000 8 H 2.445597 2.151047 0.000000 9 H 4.285015 1.098592 2.478989 0.000000 10 H 3.841608 1.099977 3.109293 1.853863 0.000000 11 C 3.892104 2.123831 3.428273 2.574815 2.378423 12 C 3.472143 2.897639 3.926724 3.677505 2.889239 13 H 3.958763 2.428236 3.134201 2.587706 3.069986 14 H 4.839730 2.382191 4.128484 2.560058 2.344296 15 H 4.209820 3.523007 4.840381 4.323157 3.167149 16 H 3.243798 3.628168 4.103970 4.400125 3.811902 11 12 13 14 15 11 C 0.000000 12 C 1.384068 0.000000 13 H 1.098227 2.158556 0.000000 14 H 1.099333 2.161483 1.844356 0.000000 15 H 2.145868 1.101342 3.101303 2.477054 0.000000 16 H 2.158813 1.101972 2.493354 3.097176 1.862615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356412 -1.429959 0.492914 2 6 0 -1.245706 -0.722039 -0.293133 3 1 0 -0.217942 -2.508088 0.330421 4 1 0 -0.059969 -1.076624 1.492351 5 6 0 -1.275779 0.676473 -0.275945 6 1 0 -1.830675 -1.247619 -1.064914 7 6 0 -0.413867 1.399859 0.524965 8 1 0 -1.877957 1.197371 -1.037866 9 1 0 -0.319583 2.486711 0.395473 10 1 0 -0.105397 1.021310 1.510611 11 6 0 1.431813 0.724251 -0.279818 12 6 0 1.485286 -0.657538 -0.221123 13 1 0 1.249777 1.232980 -1.235935 14 1 0 1.966601 1.336467 0.460266 15 1 0 2.031006 -1.135361 0.607628 16 1 0 1.412124 -1.253428 -1.145192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787260 3.8384031 2.4432288 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 142.0917487563 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.000173 0.000188 -0.013571 Ang= -1.56 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) = 0.111937113962 A.U. after 14 cycles NFock= 13 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 -0.000037228 -0.000147525 0.001395012 2 6 -0.001133439 -0.000843439 -0.000110920 3 1 0.000006121 0.000182651 -0.000231657 4 1 -0.000339985 0.000530169 -0.001109129 5 6 0.001410928 0.000492800 0.000577636 6 1 0.000072374 -0.000138449 0.000246027 7 6 0.000244037 0.000121129 0.001031525 8 1 0.000206658 -0.000040813 -0.000119030 9 1 -0.000081913 0.000137671 -0.000318912 10 1 -0.000127062 -0.000775716 0.000208963 11 6 0.000499521 0.000222889 -0.000072634 12 6 -0.001934118 -0.000598402 0.002459280 13 1 0.000402926 0.001660675 0.000007302 14 1 0.000684091 -0.001306639 -0.001304137 15 1 0.000922023 0.000973904 0.000031932 16 1 -0.000794934 -0.000470904 -0.002691259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691259 RMS 0.000883569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848495 RMS 0.000624029 Search for a saddle point. Step number 26 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 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 --- -0.20478 0.00369 0.00971 0.01163 0.01229 Eigenvalues --- 0.01699 0.01935 0.01955 0.02227 0.02578 Eigenvalues --- 0.02842 0.03432 0.04389 0.05110 0.07142 Eigenvalues --- 0.07914 0.08831 0.09970 0.10223 0.10446 Eigenvalues --- 0.11258 0.12474 0.12908 0.14741 0.16033 Eigenvalues --- 0.16884 0.19909 0.26387 0.28276 0.29409 Eigenvalues --- 0.30390 0.32707 0.35019 0.35120 0.35671 Eigenvalues --- 0.36447 0.37291 0.38652 0.46817 0.53920 Eigenvalues --- 0.79652 0.84675 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D6 R11 1 0.28673 -0.27607 0.23963 0.23580 -0.22738 D27 D19 A28 D13 R4 1 0.21671 -0.20416 -0.20377 0.20305 -0.20240 RFO step: Lambda0=2.807101371D-09 Lambda=-5.25946168D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03742651 RMS(Int)= 0.00091444 Iteration 2 RMS(Cart)= 0.00108109 RMS(Int)= 0.00025793 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00025793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.00066 0.00000 -0.00030 -0.00030 2.61126 R2 2.07693 -0.00002 0.00000 -0.00036 -0.00036 2.07657 R3 2.08007 0.00005 0.00000 0.00009 0.00009 2.08016 R4 2.64362 -0.00174 0.00000 -0.00244 -0.00261 2.64101 R5 2.08219 -0.00008 0.00000 -0.00001 -0.00001 2.08218 R6 5.36910 -0.00104 0.00000 -0.12981 -0.12975 5.23934 R7 2.61004 0.00046 0.00000 0.00136 0.00120 2.61124 R8 2.08254 -0.00014 0.00000 -0.00036 -0.00036 2.08218 R9 2.07604 0.00003 0.00000 0.00050 0.00050 2.07654 R10 2.07866 0.00088 0.00000 0.00132 0.00133 2.07999 R11 4.49457 -0.00021 0.00000 -0.01772 -0.01815 4.47641 R12 4.43008 -0.00055 0.00000 -0.05121 -0.05093 4.37915 R13 2.61551 -0.00150 0.00000 -0.00234 -0.00218 2.61333 R14 2.07535 0.00107 0.00000 0.00265 0.00265 2.07800 R15 2.07744 0.00093 0.00000 0.00154 0.00182 2.07926 R16 2.08123 -0.00044 0.00000 -0.00209 -0.00209 2.07915 R17 2.08243 -0.00185 0.00000 -0.00452 -0.00440 2.07802 A1 2.09379 0.00025 0.00000 0.00056 0.00054 2.09433 A2 2.12388 -0.00128 0.00000 -0.00796 -0.00798 2.11590 A3 1.99896 0.00070 0.00000 0.00372 0.00370 2.00265 A4 2.11640 -0.00028 0.00000 -0.00118 -0.00140 2.11500 A5 2.08942 0.00010 0.00000 -0.00126 -0.00101 2.08841 A6 1.01550 0.00086 0.00000 0.03263 0.03279 1.04829 A7 2.06468 0.00017 0.00000 0.00158 0.00151 2.06618 A8 1.78315 -0.00065 0.00000 -0.01215 -0.01273 1.77043 A9 1.76946 -0.00027 0.00000 -0.02478 -0.02464 1.74482 A10 2.11449 -0.00004 0.00000 0.00114 0.00054 2.11503 A11 2.06664 -0.00011 0.00000 -0.00056 -0.00030 2.06635 A12 2.08788 0.00016 0.00000 0.00014 0.00042 2.08829 A13 2.09828 -0.00034 0.00000 -0.00406 -0.00402 2.09426 A14 2.11106 0.00040 0.00000 0.00505 0.00532 2.11638 A15 2.00647 -0.00009 0.00000 -0.00344 -0.00367 2.00280 A16 1.10369 -0.00068 0.00000 0.00352 0.00340 1.10709 A17 1.36956 0.00009 0.00000 0.02926 0.02890 1.39846 A18 1.68881 0.00046 0.00000 0.02873 0.02846 1.71727 A19 2.08333 -0.00045 0.00000 -0.02319 -0.02301 2.06032 A20 2.10109 -0.00052 0.00000 -0.00709 -0.00698 2.09411 A21 2.10440 -0.00107 0.00000 -0.00994 -0.00980 2.09460 A22 2.07624 0.00117 0.00000 0.01776 0.01763 2.09387 A23 2.09640 0.00029 0.00000 -0.00190 -0.00164 2.09475 A24 1.27604 0.00068 0.00000 0.04155 0.04089 1.31693 A25 4.20549 -0.00160 0.00000 -0.01703 -0.01678 4.18871 A26 4.17264 0.00146 0.00000 0.01586 0.01599 4.18863 A27 2.68311 0.00056 0.00000 0.01407 0.01423 2.69734 A28 2.66419 0.00021 0.00000 0.03045 0.03060 2.69479 D1 -2.94292 -0.00017 0.00000 -0.00738 -0.00713 -2.95005 D2 0.02531 -0.00017 0.00000 -0.01309 -0.01302 0.01229 D3 -1.45871 -0.00028 0.00000 -0.00135 -0.00166 -1.46036 D4 0.60351 0.00063 0.00000 0.00245 0.00270 0.60621 D5 -2.71144 0.00063 0.00000 -0.00326 -0.00320 -2.71464 D6 2.08772 0.00052 0.00000 0.00848 0.00817 2.09589 D7 0.00364 0.00031 0.00000 -0.00248 -0.00229 0.00135 D8 2.96441 0.00037 0.00000 0.00209 0.00195 2.96636 D9 -2.96698 0.00032 0.00000 0.00342 0.00377 -2.96321 D10 -0.00621 0.00038 0.00000 0.00799 0.00801 0.00180 D11 -1.04354 -0.00036 0.00000 -0.03391 -0.03356 -1.07710 D12 1.91723 -0.00030 0.00000 -0.02935 -0.02932 1.88791 D13 -1.06234 0.00020 0.00000 0.04395 0.04388 -1.01847 D14 1.02165 0.00017 0.00000 0.04639 0.04627 1.06792 D15 -3.12259 0.00001 0.00000 0.03402 0.03437 -3.08822 D16 2.94564 0.00023 0.00000 0.00623 0.00576 2.95140 D17 -0.60143 0.00010 0.00000 -0.00162 -0.00184 -0.60327 D18 -0.01296 0.00019 0.00000 0.00168 0.00154 -0.01142 D19 2.72316 0.00006 0.00000 -0.00617 -0.00607 2.71709 D20 1.74540 0.00021 0.00000 0.00377 0.00355 1.74895 D21 2.15719 0.00003 0.00000 -0.01221 -0.01315 2.14404 D22 -1.78163 0.00002 0.00000 -0.00396 -0.00390 -1.78553 D23 -1.36984 -0.00016 0.00000 -0.01994 -0.02060 -1.39044 D24 -2.09713 0.00033 0.00000 0.04927 0.04930 -2.04783 D25 0.18276 -0.00026 0.00000 0.04936 0.04910 0.23185 D26 -1.28011 -0.00019 0.00000 -0.04186 -0.04185 -1.32196 D27 2.33889 -0.00041 0.00000 -0.07231 -0.07246 2.26643 D28 2.73524 0.00034 0.00000 -0.03133 -0.03133 2.70390 D29 0.07104 0.00012 0.00000 -0.06179 -0.06193 0.00911 D30 0.05213 -0.00022 0.00000 -0.04540 -0.04556 0.00657 D31 -2.61206 -0.00043 0.00000 -0.07586 -0.07616 -2.68822 D32 -1.49293 0.00046 0.00000 0.00868 0.00871 -1.48422 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.133646 0.001800 NO RMS Displacement 0.037372 0.001200 NO Predicted change in Energy=-2.789596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136888 -0.160561 0.264944 2 6 0 -1.865903 1.002163 0.103587 3 1 0 -0.054828 -0.109409 0.449481 4 1 0 -1.488642 -1.117127 -0.150929 5 6 0 -3.263327 0.984701 0.094843 6 1 0 -1.354538 1.977078 0.149444 7 6 0 -3.965054 -0.195663 0.248823 8 1 0 -3.799575 1.946517 0.132393 9 1 0 -5.050465 -0.171296 0.418461 10 1 0 -3.583473 -1.144302 -0.158588 11 6 0 -3.247314 -0.774195 2.156861 12 6 0 -1.864425 -0.767034 2.161439 13 1 0 -3.802697 0.045366 2.635458 14 1 0 -3.792462 -1.726408 2.074697 15 1 0 -1.309613 -1.713351 2.076649 16 1 0 -1.320122 0.053516 2.650973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381820 0.000000 3 H 1.098874 2.152957 0.000000 4 H 1.100772 2.167601 1.852514 0.000000 5 C 2.421219 1.397561 3.408418 2.761809 0.000000 6 H 2.151793 1.101842 2.476428 3.111641 2.152039 7 C 2.828430 2.421223 3.916321 2.672361 1.381807 8 H 3.398124 2.152144 4.283749 3.847934 1.101845 9 H 3.916602 3.408459 4.996117 3.728993 2.152886 10 H 2.670749 2.761539 3.727209 2.095021 2.167804 11 C 2.899965 3.046256 3.680904 2.921716 2.710330 12 C 2.119861 2.713819 2.576414 2.368717 3.048987 13 H 3.573273 3.328213 4.341540 3.803970 2.761883 14 H 3.574795 3.878403 4.384737 3.260709 3.398518 15 H 2.392335 3.402418 2.606682 2.312929 3.876086 16 H 2.402611 2.772541 2.544421 3.041292 3.343195 6 7 8 9 10 6 H 0.000000 7 C 3.397864 0.000000 8 H 2.445288 2.151714 0.000000 9 H 4.283429 1.098858 2.476225 0.000000 10 H 3.847863 1.100683 3.111997 1.852510 0.000000 11 C 3.896386 2.119071 3.435947 2.576213 2.368816 12 C 3.440676 2.897794 3.901947 3.680180 2.912041 13 H 3.988140 2.404264 3.143202 2.553222 3.044678 14 H 4.833827 2.388888 4.154873 2.596934 2.317345 15 H 4.163581 3.563102 4.834736 4.372814 3.238911 16 H 3.155776 3.581631 4.009288 4.353172 3.801468 11 12 13 14 15 11 C 0.000000 12 C 1.382915 0.000000 13 H 1.099629 2.154434 0.000000 14 H 1.100294 2.155284 1.858424 0.000000 15 H 2.154793 1.100238 3.101744 2.482884 0.000000 16 H 2.154837 1.099641 2.482636 3.100433 1.857896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383785 -1.415430 0.509973 2 6 0 -1.255237 -0.698835 -0.287829 3 1 0 -0.271008 -2.498868 0.365165 4 1 0 -0.091466 -1.050912 1.506655 5 6 0 -1.255756 0.698723 -0.285215 6 1 0 -1.842833 -1.221394 -1.059658 7 6 0 -0.383778 1.412997 0.514071 8 1 0 -1.845080 1.223887 -1.053955 9 1 0 -0.273023 2.497241 0.373944 10 1 0 -0.087421 1.044105 1.507849 11 6 0 1.454408 0.692738 -0.255838 12 6 0 1.458276 -0.690150 -0.248045 13 1 0 1.294787 1.236536 -1.198170 14 1 0 1.999463 1.248993 0.521428 15 1 0 2.001467 -1.233825 0.539281 16 1 0 1.310347 -1.246018 -1.185242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769608 3.8568031 2.4534230 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 142.1933860070 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000208 -0.000212 0.011532 Ang= 1.32 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) = 0.111657064967 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 0.000028010 -0.000025668 0.000006219 2 6 -0.000090128 -0.000004916 0.000082842 3 1 0.000013882 -0.000006101 -0.000012743 4 1 -0.000015944 -0.000009304 0.000037347 5 6 0.000107346 0.000043748 -0.000055423 6 1 0.000009703 -0.000007598 0.000003845 7 6 -0.000050227 0.000054954 0.000058924 8 1 0.000001542 -0.000006320 0.000022572 9 1 -0.000029876 -0.000006187 -0.000010214 10 1 0.000014061 -0.000038510 -0.000030534 11 6 0.000036074 -0.000040288 -0.000055264 12 6 -0.000009305 -0.000045576 0.000097009 13 1 -0.000035410 -0.000038240 0.000023910 14 1 0.000031638 0.000046745 -0.000024219 15 1 0.000000654 -0.000001845 0.000013625 16 1 -0.000012021 0.000085106 -0.000157894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157894 RMS 0.000046911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091535 RMS 0.000028262 Search for a saddle point. Step number 27 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 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 --- -0.20279 0.00417 0.00999 0.01185 0.01214 Eigenvalues --- 0.01692 0.01907 0.01931 0.02209 0.02563 Eigenvalues --- 0.02851 0.03445 0.04373 0.05087 0.07235 Eigenvalues --- 0.07964 0.08864 0.10024 0.10231 0.10454 Eigenvalues --- 0.11263 0.12471 0.12924 0.14760 0.16040 Eigenvalues --- 0.17000 0.20013 0.26422 0.28321 0.29469 Eigenvalues --- 0.30435 0.32755 0.35029 0.35115 0.35678 Eigenvalues --- 0.36458 0.37298 0.38675 0.46969 0.53972 Eigenvalues --- 0.79735 0.84689 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D6 R11 1 -0.28728 0.28056 -0.23966 -0.23740 0.23070 D27 D19 A28 D13 D17 1 -0.21616 0.20802 0.20596 -0.20324 0.20277 RFO step: Lambda0=3.728830661D-09 Lambda=-4.95150554D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511675 RMS(Int)= 0.00001564 Iteration 2 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 0.00005 0.00000 0.00002 0.00002 2.61129 R2 2.07657 0.00001 0.00000 0.00008 0.00008 2.07665 R3 2.08016 0.00000 0.00000 -0.00010 -0.00010 2.08006 R4 2.64101 -0.00006 0.00000 -0.00034 -0.00034 2.64067 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 5.23934 -0.00009 0.00000 -0.01664 -0.01664 5.22270 R7 2.61124 0.00004 0.00000 -0.00016 -0.00016 2.61108 R8 2.08218 -0.00001 0.00000 0.00003 0.00003 2.08221 R9 2.07654 0.00003 0.00000 0.00006 0.00006 2.07660 R10 2.07999 0.00008 0.00000 0.00025 0.00025 2.08024 R11 4.47641 -0.00001 0.00000 -0.00147 -0.00147 4.47494 R12 4.37915 -0.00001 0.00000 -0.00383 -0.00382 4.37532 R13 2.61333 -0.00002 0.00000 0.00005 0.00005 2.61338 R14 2.07800 0.00000 0.00000 -0.00001 -0.00001 2.07799 R15 2.07926 -0.00005 0.00000 -0.00011 -0.00011 2.07915 R16 2.07915 0.00000 0.00000 -0.00009 -0.00009 2.07906 R17 2.07802 0.00001 0.00000 0.00008 0.00008 2.07810 A1 2.09433 0.00001 0.00000 -0.00010 -0.00010 2.09423 A2 2.11590 0.00000 0.00000 0.00105 0.00105 2.11695 A3 2.00265 -0.00001 0.00000 -0.00040 -0.00040 2.00226 A4 2.11500 0.00001 0.00000 0.00011 0.00010 2.11511 A5 2.08841 0.00000 0.00000 -0.00039 -0.00039 2.08802 A6 1.04829 -0.00003 0.00000 0.00478 0.00478 1.05308 A7 2.06618 0.00000 0.00000 0.00028 0.00028 2.06646 A8 1.77043 0.00003 0.00000 -0.00201 -0.00202 1.76841 A9 1.74482 0.00000 0.00000 -0.00281 -0.00280 1.74202 A10 2.11503 -0.00001 0.00000 0.00010 0.00009 2.11512 A11 2.06635 0.00000 0.00000 0.00016 0.00017 2.06651 A12 2.08829 0.00000 0.00000 -0.00034 -0.00034 2.08796 A13 2.09426 0.00004 0.00000 0.00014 0.00014 2.09440 A14 2.11638 -0.00007 0.00000 -0.00037 -0.00037 2.11602 A15 2.00280 0.00002 0.00000 0.00000 0.00000 2.00280 A16 1.10709 0.00001 0.00000 0.00004 0.00004 1.10713 A17 1.39846 0.00001 0.00000 0.00243 0.00242 1.40088 A18 1.71727 0.00001 0.00000 0.00383 0.00382 1.72109 A19 2.06032 -0.00003 0.00000 -0.00233 -0.00233 2.05799 A20 2.09411 0.00002 0.00000 0.00018 0.00018 2.09429 A21 2.09460 -0.00001 0.00000 0.00053 0.00053 2.09513 A22 2.09387 -0.00003 0.00000 0.00074 0.00074 2.09461 A23 2.09475 0.00005 0.00000 -0.00071 -0.00070 2.09405 A24 1.31693 0.00001 0.00000 0.00463 0.00462 1.32155 A25 4.18871 0.00001 0.00000 0.00070 0.00071 4.18942 A26 4.18863 0.00003 0.00000 0.00004 0.00004 4.18866 A27 2.69734 -0.00001 0.00000 -0.00107 -0.00107 2.69627 A28 2.69479 0.00003 0.00000 0.00238 0.00238 2.69718 D1 -2.95005 -0.00001 0.00000 -0.00090 -0.00090 -2.95094 D2 0.01229 -0.00002 0.00000 -0.00094 -0.00094 0.01136 D3 -1.46036 0.00000 0.00000 -0.00050 -0.00051 -1.46087 D4 0.60621 -0.00003 0.00000 -0.00235 -0.00234 0.60386 D5 -2.71464 -0.00003 0.00000 -0.00239 -0.00238 -2.71702 D6 2.09589 -0.00001 0.00000 -0.00195 -0.00196 2.09394 D7 0.00135 -0.00002 0.00000 -0.00080 -0.00080 0.00055 D8 2.96636 -0.00003 0.00000 -0.00135 -0.00135 2.96501 D9 -2.96321 -0.00002 0.00000 -0.00070 -0.00069 -2.96390 D10 0.00180 -0.00002 0.00000 -0.00124 -0.00124 0.00056 D11 -1.07710 0.00000 0.00000 -0.00524 -0.00523 -1.08233 D12 1.88791 -0.00001 0.00000 -0.00578 -0.00578 1.88213 D13 -1.01847 0.00004 0.00000 0.00652 0.00652 -1.01195 D14 1.06792 0.00003 0.00000 0.00730 0.00729 1.07521 D15 -3.08822 0.00003 0.00000 0.00595 0.00595 -3.08226 D16 2.95140 0.00000 0.00000 0.00021 0.00021 2.95161 D17 -0.60327 -0.00002 0.00000 -0.00042 -0.00042 -0.60369 D18 -0.01142 0.00000 0.00000 0.00071 0.00071 -0.01071 D19 2.71709 -0.00002 0.00000 0.00008 0.00008 2.71717 D20 1.74895 0.00000 0.00000 0.00034 0.00033 1.74928 D21 2.14404 -0.00002 0.00000 -0.00145 -0.00146 2.14258 D22 -1.78553 -0.00001 0.00000 -0.00023 -0.00023 -1.78576 D23 -1.39044 -0.00003 0.00000 -0.00201 -0.00202 -1.39246 D24 -2.04783 0.00002 0.00000 0.00607 0.00607 -2.04176 D25 0.23185 0.00004 0.00000 0.00795 0.00795 0.23980 D26 -1.32196 -0.00003 0.00000 -0.00719 -0.00719 -1.32915 D27 2.26643 -0.00005 0.00000 -0.00957 -0.00958 2.25685 D28 2.70390 -0.00002 0.00000 -0.00753 -0.00753 2.69637 D29 0.00911 -0.00005 0.00000 -0.00991 -0.00991 -0.00080 D30 0.00657 -0.00001 0.00000 -0.00646 -0.00646 0.00011 D31 -2.68822 -0.00004 0.00000 -0.00884 -0.00885 -2.69707 D32 -1.48422 -0.00001 0.00000 0.00075 0.00075 -1.48347 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.018812 0.001800 NO RMS Displacement 0.005116 0.001200 NO Predicted change in Energy=-2.475919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137558 -0.163354 0.263877 2 6 0 -1.864878 1.000632 0.103871 3 1 0 -0.055058 -0.113942 0.446550 4 1 0 -1.491368 -1.120027 -0.149859 5 6 0 -3.262158 0.985551 0.096461 6 1 0 -1.351545 1.974508 0.149871 7 6 0 -3.965800 -0.193696 0.249510 8 1 0 -3.796910 1.948122 0.136361 9 1 0 -5.051066 -0.167785 0.420042 10 1 0 -3.586123 -1.142316 -0.160082 11 6 0 -3.247189 -0.777265 2.154967 12 6 0 -1.864336 -0.763370 2.162131 13 1 0 -3.807615 0.037987 2.635032 14 1 0 -3.788010 -1.731621 2.069868 15 1 0 -1.304107 -1.706897 2.082614 16 1 0 -1.325607 0.063470 2.647322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381833 0.000000 3 H 1.098916 2.152941 0.000000 4 H 1.100719 2.168199 1.852269 0.000000 5 C 2.421144 1.397381 3.408363 2.762214 0.000000 6 H 2.151567 1.101845 2.475988 3.112159 2.152053 7 C 2.828441 2.421054 3.916515 2.672152 1.381723 8 H 3.398050 2.152101 4.283664 3.848504 1.101859 9 H 3.916625 3.408365 4.996368 3.728673 2.152924 10 H 2.670876 2.761264 3.727463 2.094899 2.167622 11 C 2.898906 3.046096 3.680814 2.917639 2.710201 12 C 2.119338 2.710745 2.576522 2.368883 3.046247 13 H 3.576607 3.332819 4.346748 3.802843 2.764008 14 H 3.570149 3.876698 4.380294 3.252045 3.399099 15 H 2.391248 3.400088 2.602755 2.315905 3.876602 16 H 2.401587 2.763734 2.547384 3.041770 3.332769 6 7 8 9 10 6 H 0.000000 7 C 3.397847 0.000000 8 H 2.445545 2.151444 0.000000 9 H 4.283558 1.098888 2.475974 0.000000 10 H 3.847597 1.100817 3.111770 1.852649 0.000000 11 C 3.896940 2.118424 3.435797 2.575928 2.368035 12 C 3.436295 2.898068 3.897534 3.680332 2.915617 13 H 3.994799 2.401960 3.145168 2.548469 3.042176 14 H 4.833026 2.389670 4.156806 2.600542 2.315322 15 H 4.158183 3.568565 4.833335 4.378666 3.249005 16 H 3.144837 3.575787 3.995519 4.346642 3.800706 11 12 13 14 15 11 C 0.000000 12 C 1.382942 0.000000 13 H 1.099625 2.154563 0.000000 14 H 1.100238 2.155584 1.857770 0.000000 15 H 2.155231 1.100192 3.101183 2.484059 0.000000 16 H 2.154467 1.099684 2.482169 3.101489 1.858375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386832 -1.413716 0.512278 2 6 0 -1.256145 -0.696079 -0.286942 3 1 0 -0.277460 -2.497826 0.369591 4 1 0 -0.091622 -1.048349 1.507738 5 6 0 -1.253209 0.701299 -0.286496 6 1 0 -1.844559 -1.218649 -1.058143 7 6 0 -0.380522 1.414718 0.512634 8 1 0 -1.839841 1.226891 -1.057022 9 1 0 -0.267024 2.498531 0.371132 10 1 0 -0.086746 1.046543 1.507593 11 6 0 1.456748 0.688736 -0.252291 12 6 0 1.454372 -0.694203 -0.251833 13 1 0 1.302405 1.238402 -1.192090 14 1 0 2.002616 1.238874 0.528670 15 1 0 1.998406 -1.245181 0.529751 16 1 0 1.297356 -1.243762 -1.191320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761866 3.8601521 2.4549745 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 142.2076764787 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 -0.000043 0.001354 Ang= -0.16 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) = 0.111655010402 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 0.000079531 -0.000064989 0.000116803 2 6 0.000035160 0.000032412 -0.000040949 3 1 0.000000490 0.000007657 -0.000011120 4 1 -0.000050514 0.000018131 -0.000036552 5 6 0.000019299 0.000230459 -0.000039833 6 1 -0.000006101 0.000008659 -0.000020367 7 6 -0.000064133 -0.000222173 0.000032454 8 1 0.000020961 0.000013752 -0.000011571 9 1 -0.000004721 -0.000009828 -0.000005803 10 1 -0.000039062 0.000013557 -0.000032761 11 6 -0.000100538 -0.000026390 0.000008614 12 6 0.000027171 0.000045554 -0.000028586 13 1 -0.000003675 0.000043162 0.000017698 14 1 0.000087368 -0.000043713 0.000026167 15 1 -0.000014436 0.000003076 -0.000003909 16 1 0.000013202 -0.000049325 0.000029714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230459 RMS 0.000060730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251661 RMS 0.000040625 Search for a saddle point. Step number 28 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 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 --- -0.20454 0.00415 0.00819 0.00944 0.01209 Eigenvalues --- 0.01673 0.01783 0.01945 0.02186 0.02582 Eigenvalues --- 0.02814 0.03525 0.04342 0.05018 0.07548 Eigenvalues --- 0.07995 0.08901 0.10058 0.10233 0.10470 Eigenvalues --- 0.11246 0.12450 0.12943 0.14789 0.16036 Eigenvalues --- 0.16990 0.19610 0.26397 0.28361 0.29491 Eigenvalues --- 0.30491 0.32795 0.35040 0.35042 0.35665 Eigenvalues --- 0.36420 0.37266 0.38539 0.46992 0.54009 Eigenvalues --- 0.79532 0.84570 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D6 R11 1 -0.28695 0.28261 -0.24067 -0.22862 0.22830 D19 D17 D27 D13 A28 1 0.21377 0.21071 -0.20866 -0.20597 0.20583 RFO step: Lambda0=4.051874521D-08 Lambda=-8.11746493D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080692 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00006 0.00000 0.00000 0.00000 2.61129 R2 2.07665 0.00000 0.00000 -0.00008 -0.00008 2.07657 R3 2.08006 0.00001 0.00000 0.00009 0.00009 2.08015 R4 2.64067 0.00006 0.00000 0.00028 0.00028 2.64095 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 5.22270 0.00001 0.00000 0.00230 0.00230 5.22500 R7 2.61108 0.00025 0.00000 0.00024 0.00024 2.61132 R8 2.08221 0.00000 0.00000 -0.00004 -0.00004 2.08217 R9 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R10 2.08024 -0.00002 0.00000 0.00001 0.00001 2.08025 R11 4.47494 0.00002 0.00000 0.00297 0.00297 4.47790 R12 4.37532 0.00002 0.00000 0.00281 0.00282 4.37814 R13 2.61338 0.00002 0.00000 -0.00020 -0.00020 2.61318 R14 2.07799 0.00004 0.00000 0.00011 0.00011 2.07810 R15 2.07915 -0.00001 0.00000 -0.00002 -0.00002 2.07913 R16 2.07906 -0.00001 0.00000 0.00004 0.00004 2.07910 R17 2.07810 -0.00001 0.00000 -0.00011 -0.00011 2.07799 A1 2.09423 0.00003 0.00000 0.00017 0.00017 2.09440 A2 2.11695 -0.00009 0.00000 -0.00101 -0.00101 2.11594 A3 2.00226 0.00005 0.00000 0.00043 0.00043 2.00268 A4 2.11511 -0.00002 0.00000 -0.00004 -0.00004 2.11507 A5 2.08802 0.00002 0.00000 0.00015 0.00015 2.08817 A6 1.05308 -0.00004 0.00000 -0.00042 -0.00042 1.05266 A7 2.06646 0.00000 0.00000 -0.00013 -0.00013 2.06633 A8 1.76841 0.00001 0.00000 -0.00049 -0.00049 1.76792 A9 1.74202 0.00002 0.00000 0.00086 0.00086 1.74288 A10 2.11512 -0.00006 0.00000 -0.00015 -0.00015 2.11497 A11 2.06651 0.00000 0.00000 -0.00030 -0.00030 2.06621 A12 2.08796 0.00006 0.00000 0.00045 0.00045 2.08841 A13 2.09440 0.00002 0.00000 -0.00003 -0.00003 2.09437 A14 2.11602 -0.00002 0.00000 -0.00014 -0.00014 2.11588 A15 2.00280 -0.00001 0.00000 -0.00005 -0.00005 2.00274 A16 1.10713 0.00001 0.00000 -0.00063 -0.00063 1.10649 A17 1.40088 0.00004 0.00000 -0.00028 -0.00028 1.40060 A18 1.72109 -0.00001 0.00000 0.00036 0.00036 1.72145 A19 2.05799 0.00000 0.00000 -0.00072 -0.00072 2.05727 A20 2.09429 0.00001 0.00000 0.00000 0.00000 2.09429 A21 2.09513 -0.00009 0.00000 -0.00078 -0.00078 2.09434 A22 2.09461 -0.00004 0.00000 -0.00012 -0.00012 2.09449 A23 2.09405 0.00006 0.00000 0.00041 0.00041 2.09446 A24 1.32155 0.00001 0.00000 -0.00044 -0.00044 1.32111 A25 4.18942 -0.00008 0.00000 -0.00078 -0.00078 4.18863 A26 4.18866 0.00002 0.00000 0.00029 0.00029 4.18896 A27 2.69627 0.00000 0.00000 0.00036 0.00036 2.69663 A28 2.69718 -0.00001 0.00000 -0.00061 -0.00061 2.69656 D1 -2.95094 -0.00001 0.00000 -0.00021 -0.00021 -2.95115 D2 0.01136 -0.00002 0.00000 -0.00034 -0.00034 0.01102 D3 -1.46087 -0.00001 0.00000 -0.00111 -0.00111 -1.46198 D4 0.60386 0.00001 0.00000 0.00084 0.00084 0.60471 D5 -2.71702 0.00001 0.00000 0.00072 0.00072 -2.71630 D6 2.09394 0.00001 0.00000 -0.00005 -0.00005 2.09388 D7 0.00055 -0.00002 0.00000 -0.00145 -0.00145 -0.00090 D8 2.96501 -0.00002 0.00000 -0.00139 -0.00139 2.96362 D9 -2.96390 -0.00001 0.00000 -0.00136 -0.00136 -2.96526 D10 0.00056 -0.00001 0.00000 -0.00129 -0.00129 -0.00073 D11 -1.08233 0.00002 0.00000 -0.00068 -0.00068 -1.08301 D12 1.88213 0.00002 0.00000 -0.00062 -0.00062 1.88151 D13 -1.01195 0.00003 0.00000 0.00019 0.00019 -1.01176 D14 1.07521 0.00000 0.00000 0.00045 0.00045 1.07566 D15 -3.08226 0.00001 0.00000 0.00045 0.00045 -3.08182 D16 2.95161 -0.00001 0.00000 -0.00003 -0.00003 2.95157 D17 -0.60369 -0.00002 0.00000 -0.00068 -0.00068 -0.60438 D18 -0.01071 0.00000 0.00000 -0.00002 -0.00002 -0.01073 D19 2.71717 -0.00002 0.00000 -0.00067 -0.00067 2.71650 D20 1.74928 0.00002 0.00000 0.00065 0.00065 1.74993 D21 2.14258 -0.00002 0.00000 -0.00002 -0.00002 2.14256 D22 -1.78576 0.00001 0.00000 0.00004 0.00004 -1.78572 D23 -1.39246 -0.00003 0.00000 -0.00063 -0.00063 -1.39309 D24 -2.04176 0.00002 0.00000 0.00062 0.00062 -2.04114 D25 0.23980 0.00003 0.00000 0.00044 0.00044 0.24025 D26 -1.32915 0.00000 0.00000 -0.00069 -0.00069 -1.32984 D27 2.25685 0.00001 0.00000 -0.00007 -0.00007 2.25678 D28 2.69637 0.00001 0.00000 -0.00003 -0.00003 2.69634 D29 -0.00080 0.00001 0.00000 0.00058 0.00058 -0.00022 D30 0.00011 0.00000 0.00000 -0.00040 -0.00040 -0.00029 D31 -2.69707 0.00001 0.00000 0.00022 0.00022 -2.69685 D32 -1.48347 -0.00006 0.00000 -0.00063 -0.00063 -1.48411 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003088 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-3.855928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137637 -0.163388 0.264318 2 6 0 -1.864716 1.000615 0.103334 3 1 0 -0.055066 -0.114257 0.446383 4 1 0 -1.492354 -1.119789 -0.149398 5 6 0 -3.262152 0.985829 0.096406 6 1 0 -1.351281 1.974488 0.148236 7 6 0 -3.965880 -0.193540 0.249252 8 1 0 -3.796387 1.948640 0.136828 9 1 0 -5.051072 -0.167592 0.420225 10 1 0 -3.586602 -1.141836 -0.161473 11 6 0 -3.247183 -0.777724 2.155258 12 6 0 -1.864444 -0.763110 2.162660 13 1 0 -3.808146 0.037315 2.635194 14 1 0 -3.786735 -1.732748 2.069756 15 1 0 -1.303810 -1.706439 2.083331 16 1 0 -1.325863 0.063530 2.648223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 H 1.098872 2.153010 0.000000 4 H 1.100767 2.167635 1.852524 0.000000 5 C 2.421252 1.397531 3.408529 2.761563 0.000000 6 H 2.151658 1.101844 2.476271 3.111757 2.152106 7 C 2.828444 2.421196 3.916581 2.671177 1.381849 8 H 3.397921 2.152028 4.283555 3.847823 1.101837 9 H 3.916542 3.408518 4.996359 3.727684 2.153015 10 H 2.671346 2.761361 3.727889 2.094399 2.167656 11 C 2.898836 3.046982 3.681040 2.916826 2.710944 12 C 2.119343 2.711374 2.576910 2.368815 3.046602 13 H 3.576724 3.333944 4.347352 3.802070 2.764640 14 H 3.569344 3.877144 4.379521 3.250315 3.399994 15 H 2.391114 3.400462 2.602692 2.316200 3.877019 16 H 2.402066 2.764950 2.548456 3.042144 3.333409 6 7 8 9 10 6 H 0.000000 7 C 3.398040 0.000000 8 H 2.445269 2.151813 0.000000 9 H 4.283800 1.098885 2.476486 0.000000 10 H 3.847604 1.100823 3.111918 1.852619 0.000000 11 C 3.898365 2.119117 3.436385 2.576164 2.369605 12 C 3.437394 2.898547 3.897433 3.680398 2.917338 13 H 3.996722 2.402269 3.145653 2.548125 3.043161 14 H 4.833970 2.390709 4.157994 2.601772 2.316811 15 H 4.158854 3.569219 4.833364 4.379035 3.251009 16 H 3.146798 3.576428 3.995526 4.346790 3.802399 11 12 13 14 15 11 C 0.000000 12 C 1.382836 0.000000 13 H 1.099684 2.154518 0.000000 14 H 1.100226 2.155002 1.858306 0.000000 15 H 2.155083 1.100215 3.101117 2.483101 0.000000 16 H 2.154575 1.099625 2.482456 3.101150 1.858058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385803 -1.413786 0.512208 2 6 0 -1.256160 -0.696956 -0.286602 3 1 0 -0.276122 -2.497921 0.370288 4 1 0 -0.091074 -1.047223 1.507423 5 6 0 -1.253789 0.700573 -0.286883 6 1 0 -1.845039 -1.220039 -1.057099 7 6 0 -0.381661 1.414655 0.512483 8 1 0 -1.840356 1.225226 -1.058066 9 1 0 -0.268408 2.498433 0.370538 10 1 0 -0.088891 1.047175 1.508002 11 6 0 1.456907 0.689465 -0.251993 12 6 0 1.454991 -0.693370 -0.252052 13 1 0 1.302427 1.239462 -1.191644 14 1 0 2.002505 1.238741 0.529748 15 1 0 1.999239 -1.244358 0.529408 16 1 0 1.298801 -1.242992 -1.191570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763646 3.8585451 2.4543300 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 142.2005847492 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000040 -0.000285 Ang= 0.03 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) = 0.111654770739 A.U. after 10 cycles NFock= 9 Conv=0.69D-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 -0.000009132 -0.000042257 -0.000038405 2 6 -0.000067191 0.000054535 0.000039097 3 1 0.000003427 -0.000003801 0.000015792 4 1 0.000009589 -0.000017242 0.000015102 5 6 0.000094996 0.000029017 -0.000015637 6 1 -0.000003641 0.000002817 0.000002599 7 6 -0.000012246 -0.000019254 -0.000008329 8 1 -0.000013310 -0.000007589 -0.000015407 9 1 -0.000000739 -0.000007662 0.000001251 10 1 -0.000018250 0.000014597 0.000054961 11 6 -0.000102697 0.000002163 -0.000019975 12 6 0.000128588 0.000001695 0.000002660 13 1 -0.000008359 -0.000024102 -0.000021122 14 1 0.000003266 0.000006942 0.000001781 15 1 -0.000013906 -0.000006096 -0.000024232 16 1 0.000009604 0.000016236 0.000009864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128588 RMS 0.000034763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105785 RMS 0.000019370 Search for a saddle point. Step number 29 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 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 --- -0.20621 0.00432 0.00903 0.00964 0.01206 Eigenvalues --- 0.01608 0.01890 0.01977 0.02210 0.02579 Eigenvalues --- 0.02886 0.03559 0.04363 0.04989 0.07588 Eigenvalues --- 0.07990 0.08927 0.10084 0.10233 0.10509 Eigenvalues --- 0.11318 0.12479 0.12954 0.14748 0.15983 Eigenvalues --- 0.16990 0.19275 0.26375 0.28402 0.29503 Eigenvalues --- 0.30526 0.32822 0.35004 0.35049 0.35653 Eigenvalues --- 0.36394 0.37255 0.38488 0.47046 0.54037 Eigenvalues --- 0.79391 0.84501 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D19 D17 1 -0.28588 0.26328 -0.23956 0.22573 0.22281 D6 R11 D13 A28 R4 1 -0.22251 0.21033 -0.20917 0.20674 0.20280 RFO step: Lambda0=3.037672305D-08 Lambda=-2.03066986D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032887 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00005 0.00000 0.00002 0.00002 2.61131 R2 2.07657 0.00001 0.00000 0.00004 0.00004 2.07660 R3 2.08015 0.00001 0.00000 -0.00001 -0.00001 2.08014 R4 2.64095 -0.00005 0.00000 -0.00011 -0.00011 2.64084 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 5.22500 -0.00001 0.00000 0.00030 0.00030 5.22530 R7 2.61132 0.00003 0.00000 -0.00001 -0.00001 2.61131 R8 2.08217 0.00000 0.00000 0.00002 0.00002 2.08218 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R10 2.08025 -0.00002 0.00000 -0.00008 -0.00008 2.08018 R11 4.47790 -0.00003 0.00000 -0.00100 -0.00100 4.47690 R12 4.37814 -0.00001 0.00000 -0.00118 -0.00118 4.37695 R13 2.61318 0.00011 0.00000 0.00014 0.00014 2.61332 R14 2.07810 -0.00002 0.00000 -0.00008 -0.00008 2.07802 R15 2.07913 -0.00001 0.00000 0.00000 0.00000 2.07913 R16 2.07910 0.00000 0.00000 -0.00002 -0.00002 2.07909 R17 2.07799 0.00002 0.00000 -0.00005 -0.00005 2.07794 A1 2.09440 -0.00001 0.00000 -0.00003 -0.00003 2.09437 A2 2.11594 0.00003 0.00000 0.00029 0.00029 2.11624 A3 2.00268 -0.00002 0.00000 -0.00012 -0.00012 2.00256 A4 2.11507 0.00000 0.00000 0.00002 0.00002 2.11510 A5 2.08817 0.00001 0.00000 -0.00001 -0.00001 2.08816 A6 1.05266 -0.00002 0.00000 -0.00006 -0.00006 1.05260 A7 2.06633 -0.00001 0.00000 0.00003 0.00003 2.06636 A8 1.76792 0.00003 0.00000 0.00030 0.00030 1.76822 A9 1.74288 0.00000 0.00000 -0.00001 -0.00001 1.74286 A10 2.11497 0.00001 0.00000 0.00014 0.00014 2.11511 A11 2.06621 0.00001 0.00000 0.00009 0.00009 2.06631 A12 2.08841 -0.00002 0.00000 -0.00022 -0.00022 2.08818 A13 2.09437 0.00001 0.00000 0.00000 0.00000 2.09436 A14 2.11588 -0.00001 0.00000 0.00018 0.00018 2.11606 A15 2.00274 0.00000 0.00000 -0.00009 -0.00009 2.00266 A16 1.10649 0.00001 0.00000 0.00051 0.00051 1.10700 A17 1.40060 0.00002 0.00000 0.00054 0.00054 1.40114 A18 1.72145 -0.00001 0.00000 0.00003 0.00003 1.72148 A19 2.05727 0.00000 0.00000 -0.00018 -0.00018 2.05709 A20 2.09429 0.00001 0.00000 0.00019 0.00019 2.09448 A21 2.09434 0.00000 0.00000 0.00006 0.00006 2.09440 A22 2.09449 -0.00002 0.00000 -0.00008 -0.00008 2.09441 A23 2.09446 0.00000 0.00000 0.00001 0.00001 2.09448 A24 1.32111 -0.00001 0.00000 0.00000 0.00000 1.32111 A25 4.18863 0.00001 0.00000 0.00024 0.00024 4.18888 A26 4.18896 -0.00001 0.00000 -0.00006 -0.00006 4.18889 A27 2.69663 0.00000 0.00000 0.00023 0.00023 2.69686 A28 2.69656 0.00001 0.00000 0.00039 0.00039 2.69695 D1 -2.95115 0.00000 0.00000 -0.00005 -0.00005 -2.95120 D2 0.01102 0.00000 0.00000 0.00025 0.00025 0.01127 D3 -1.46198 0.00003 0.00000 0.00030 0.00030 -1.46168 D4 0.60471 -0.00002 0.00000 -0.00044 -0.00044 0.60427 D5 -2.71630 -0.00002 0.00000 -0.00014 -0.00014 -2.71644 D6 2.09388 0.00001 0.00000 -0.00009 -0.00009 2.09379 D7 -0.00090 0.00000 0.00000 0.00069 0.00069 -0.00021 D8 2.96362 0.00000 0.00000 0.00075 0.00075 2.96437 D9 -2.96526 0.00000 0.00000 0.00040 0.00040 -2.96486 D10 -0.00073 0.00000 0.00000 0.00046 0.00046 -0.00028 D11 -1.08301 0.00001 0.00000 0.00059 0.00059 -1.08242 D12 1.88151 0.00001 0.00000 0.00064 0.00064 1.88215 D13 -1.01176 0.00002 0.00000 -0.00022 -0.00022 -1.01198 D14 1.07566 0.00000 0.00000 -0.00035 -0.00035 1.07531 D15 -3.08182 0.00001 0.00000 -0.00023 -0.00023 -3.08204 D16 2.95157 0.00000 0.00000 -0.00011 -0.00011 2.95147 D17 -0.60438 0.00000 0.00000 0.00013 0.00013 -0.60425 D18 -0.01073 -0.00001 0.00000 -0.00019 -0.00019 -0.01093 D19 2.71650 -0.00001 0.00000 0.00004 0.00004 2.71654 D20 1.74993 0.00000 0.00000 -0.00022 -0.00022 1.74971 D21 2.14256 -0.00001 0.00000 -0.00016 -0.00016 2.14240 D22 -1.78572 0.00000 0.00000 0.00002 0.00002 -1.78570 D23 -1.39309 0.00000 0.00000 0.00009 0.00009 -1.39300 D24 -2.04114 0.00001 0.00000 0.00001 0.00001 -2.04112 D25 0.24025 0.00002 0.00000 0.00017 0.00017 0.24042 D26 -1.32984 0.00001 0.00000 0.00061 0.00061 -1.32923 D27 2.25678 0.00000 0.00000 0.00022 0.00022 2.25701 D28 2.69634 0.00001 0.00000 0.00069 0.00069 2.69703 D29 -0.00022 0.00001 0.00000 0.00030 0.00030 0.00008 D30 -0.00029 0.00001 0.00000 0.00047 0.00047 0.00018 D31 -2.69685 0.00001 0.00000 0.00008 0.00008 -2.69678 D32 -1.48411 0.00000 0.00000 0.00015 0.00015 -1.48395 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-8.634596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1008 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3975 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,16) 2.7649 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3818 -DE/DX = 0.0 ! ! R8 R(5,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(10,11) 2.3696 -DE/DX = 0.0 ! ! R12 R(10,14) 2.3168 -DE/DX = 0.0 ! ! R13 R(11,12) 1.3828 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0002 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2346 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.7452 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.1848 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.6431 -DE/DX = 0.0 ! ! A6 A(1,2,16) 60.313 -DE/DX = 0.0 ! ! A7 A(5,2,6) 118.3919 -DE/DX = 0.0 ! ! A8 A(5,2,16) 101.2944 -DE/DX = 0.0 ! ! A9 A(6,2,16) 99.8594 -DE/DX = 0.0 ! ! A10 A(2,5,7) 121.1789 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.3853 -DE/DX = 0.0 ! ! A12 A(7,5,8) 119.6568 -DE/DX = 0.0 ! ! A13 A(5,7,9) 119.9984 -DE/DX = 0.0 ! ! A14 A(5,7,10) 121.2307 -DE/DX = 0.0 ! ! A15 A(9,7,10) 114.7487 -DE/DX = 0.0 ! ! A16 A(7,10,11) 63.3974 -DE/DX = 0.0 ! ! A17 A(7,10,14) 80.2486 -DE/DX = 0.0 ! ! A18 A(10,11,12) 98.6319 -DE/DX = 0.0 ! ! A19 A(10,11,13) 117.8728 -DE/DX = 0.0 ! ! A20 A(12,11,13) 119.9939 -DE/DX = 0.0 ! ! A21 A(12,11,14) 119.9971 -DE/DX = 0.0 ! ! A22 A(11,12,15) 120.0056 -DE/DX = 0.0 ! ! A23 A(11,12,16) 120.004 -DE/DX = 0.0 ! ! A24 A(2,16,12) 75.694 -DE/DX = 0.0 ! ! A25 L(13,11,14,12,-1) 239.991 -DE/DX = 0.0 ! ! A26 L(15,12,16,11,-1) 240.0095 -DE/DX = 0.0 ! ! A27 L(13,11,14,12,-2) 154.5055 -DE/DX = 0.0 ! ! A28 L(15,12,16,11,-2) 154.5018 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -169.0887 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.6314 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -83.7653 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 34.6472 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -155.6327 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) 119.9706 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) -0.0517 -DE/DX = 0.0 ! ! D8 D(1,2,5,8) 169.8031 -DE/DX = 0.0 ! ! D9 D(6,2,5,7) -169.8969 -DE/DX = 0.0 ! ! D10 D(6,2,5,8) -0.0421 -DE/DX = 0.0 ! ! D11 D(16,2,5,7) -62.0521 -DE/DX = 0.0 ! ! D12 D(16,2,5,8) 107.8027 -DE/DX = 0.0 ! ! D13 D(1,2,16,12) -57.9695 -DE/DX = 0.0 ! ! D14 D(5,2,16,12) 61.6308 -DE/DX = 0.0 ! ! D15 D(6,2,16,12) -176.575 -DE/DX = 0.0 ! ! D16 D(2,5,7,9) 169.1127 -DE/DX = 0.0 ! ! D17 D(2,5,7,10) -34.6283 -DE/DX = 0.0 ! ! D18 D(8,5,7,9) -0.615 -DE/DX = 0.0 ! ! D19 D(8,5,7,10) 155.6439 -DE/DX = 0.0 ! ! D20 D(5,7,10,11) 100.2637 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) 122.7595 -DE/DX = 0.0 ! ! D22 D(9,7,10,11) -102.3139 -DE/DX = 0.0 ! ! D23 D(9,7,10,14) -79.8181 -DE/DX = 0.0 ! ! D24 D(7,10,11,12) -116.9486 -DE/DX = 0.0 ! ! D25 D(7,10,11,13) 13.765 -DE/DX = 0.0 ! ! D26 D(10,11,12,15) -76.1942 -DE/DX = 0.0 ! ! D27 D(10,11,12,16) 129.3041 -DE/DX = 0.0 ! ! D28 D(13,11,12,15) 154.4889 -DE/DX = 0.0 ! ! D29 D(13,11,12,16) -0.0128 -DE/DX = 0.0 ! ! D30 D(14,11,12,15) -0.0166 -DE/DX = 0.0 ! ! D31 D(14,11,12,16) -154.5184 -DE/DX = 0.0 ! ! D32 D(11,12,16,2) -85.033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137637 -0.163388 0.264318 2 6 0 -1.864716 1.000615 0.103334 3 1 0 -0.055066 -0.114257 0.446383 4 1 0 -1.492354 -1.119789 -0.149398 5 6 0 -3.262152 0.985829 0.096406 6 1 0 -1.351281 1.974488 0.148236 7 6 0 -3.965880 -0.193540 0.249252 8 1 0 -3.796387 1.948640 0.136828 9 1 0 -5.051072 -0.167592 0.420225 10 1 0 -3.586602 -1.141836 -0.161473 11 6 0 -3.247183 -0.777724 2.155258 12 6 0 -1.864444 -0.763110 2.162660 13 1 0 -3.808146 0.037315 2.635194 14 1 0 -3.786735 -1.732748 2.069756 15 1 0 -1.303810 -1.706439 2.083331 16 1 0 -1.325863 0.063530 2.648223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 H 1.098872 2.153010 0.000000 4 H 1.100767 2.167635 1.852524 0.000000 5 C 2.421252 1.397531 3.408529 2.761563 0.000000 6 H 2.151658 1.101844 2.476271 3.111757 2.152106 7 C 2.828444 2.421196 3.916581 2.671177 1.381849 8 H 3.397921 2.152028 4.283555 3.847823 1.101837 9 H 3.916542 3.408518 4.996359 3.727684 2.153015 10 H 2.671346 2.761361 3.727889 2.094399 2.167656 11 C 2.898836 3.046982 3.681040 2.916826 2.710944 12 C 2.119343 2.711374 2.576910 2.368815 3.046602 13 H 3.576724 3.333944 4.347352 3.802070 2.764640 14 H 3.569344 3.877144 4.379521 3.250315 3.399994 15 H 2.391114 3.400462 2.602692 2.316200 3.877019 16 H 2.402066 2.764950 2.548456 3.042144 3.333409 6 7 8 9 10 6 H 0.000000 7 C 3.398040 0.000000 8 H 2.445269 2.151813 0.000000 9 H 4.283800 1.098885 2.476486 0.000000 10 H 3.847604 1.100823 3.111918 1.852619 0.000000 11 C 3.898365 2.119117 3.436385 2.576164 2.369605 12 C 3.437394 2.898547 3.897433 3.680398 2.917338 13 H 3.996722 2.402269 3.145653 2.548125 3.043161 14 H 4.833970 2.390709 4.157994 2.601772 2.316811 15 H 4.158854 3.569219 4.833364 4.379035 3.251009 16 H 3.146798 3.576428 3.995526 4.346790 3.802399 11 12 13 14 15 11 C 0.000000 12 C 1.382836 0.000000 13 H 1.099684 2.154518 0.000000 14 H 1.100226 2.155002 1.858306 0.000000 15 H 2.155083 1.100215 3.101117 2.483101 0.000000 16 H 2.154575 1.099625 2.482456 3.101150 1.858058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385803 -1.413786 0.512208 2 6 0 -1.256160 -0.696956 -0.286602 3 1 0 -0.276122 -2.497921 0.370288 4 1 0 -0.091074 -1.047223 1.507423 5 6 0 -1.253789 0.700573 -0.286883 6 1 0 -1.845039 -1.220039 -1.057099 7 6 0 -0.381661 1.414655 0.512483 8 1 0 -1.840356 1.225226 -1.058066 9 1 0 -0.268408 2.498433 0.370538 10 1 0 -0.088891 1.047175 1.508002 11 6 0 1.456907 0.689465 -0.251993 12 6 0 1.454991 -0.693370 -0.252052 13 1 0 1.302427 1.239462 -1.191644 14 1 0 2.002505 1.238741 0.529748 15 1 0 1.999239 -1.244358 0.529408 16 1 0 1.298801 -1.242992 -1.191570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763646 3.8585451 2.4543300 ********************************************************************** 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 -- -1.36477 -1.17081 -1.10552 -0.89140 -0.80924 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45566 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890088 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878557 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878532 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212090 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212144 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892016 0.000000 0.000000 0.000000 14 H 0.000000 0.895354 0.000000 0.000000 15 H 0.000000 0.000000 0.895376 0.000000 16 H 0.000000 0.000000 0.000000 0.892028 Mulliken charges: 1 1 C -0.169137 2 C -0.165152 3 H 0.102391 4 H 0.109912 5 C -0.165146 6 H 0.121443 7 C -0.169083 8 H 0.121468 9 H 0.102387 10 H 0.109927 11 C -0.212090 12 C -0.212144 13 H 0.107984 14 H 0.104646 15 H 0.104624 16 H 0.107972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043166 2 C -0.043709 5 C -0.043678 7 C 0.043231 11 C 0.000540 12 C 0.000451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0004 Z= 0.1266 Tot= 0.5604 N-N= 1.422005847492D+02 E-N=-2.403688110697D+02 KE=-2.140092037117D+01 1|1| IMPERIAL COLLEGE-CHWS-139|FTS|RAM1|ZDO|C6H10|YLC11|14-Mar-2014|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Requ ired||0,1|C,-1.1376367002,-0.1633880604,0.2643183694|C,-1.8647160608,1 .0006152484,0.1033343299|H,-0.0550662881,-0.1142565517,0.4463831564|H, -1.4923538053,-1.1197885231,-0.149397825|C,-3.2621518019,0.9858294864, 0.0964064565|H,-1.3512806863,1.9744877162,0.1482364303|C,-3.9658797726 ,-0.1935401624,0.2492517817|H,-3.7963866572,1.9486395568,0.1368284184| H,-5.0510724946,-0.1675915402,0.4202246875|H,-3.5866021264,-1.14183626 49,-0.1614730998|C,-3.2471830586,-0.7777237565,2.1552584531|C,-1.86444 36035,-0.7631100691,2.1626600956|H,-3.8081458279,0.0373149221,2.635194 066|H,-3.7867347893,-1.7327477574,2.0697563969|H,-1.3038103862,-1.7064 39344,2.0833305887|H,-1.325862581,0.06353003,2.6482225545||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.1116548|RMSD=6.866e-009|RMSF=3.476e-005|D ipole=0.0009919,-0.1758722,0.1329928|PG=C01 [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 15:46:12 2014. 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=2,116=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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1376367002,-0.1633880604,0.2643183694 C,0,-1.8647160608,1.0006152484,0.1033343299 H,0,-0.0550662881,-0.1142565517,0.4463831564 H,0,-1.4923538053,-1.1197885231,-0.149397825 C,0,-3.2621518019,0.9858294864,0.0964064565 H,0,-1.3512806863,1.9744877162,0.1482364303 C,0,-3.9658797726,-0.1935401624,0.2492517817 H,0,-3.7963866572,1.9486395568,0.1368284184 H,0,-5.0510724946,-0.1675915402,0.4202246875 H,0,-3.5866021264,-1.1418362649,-0.1614730998 C,0,-3.2471830586,-0.7777237565,2.1552584531 C,0,-1.8644436035,-0.7631100691,2.1626600956 H,0,-3.8081458279,0.0373149221,2.635194066 H,0,-3.7867347893,-1.7327477574,2.0697563969 H,0,-1.3038103862,-1.706439344,2.0833305887 H,0,-1.325862581,0.06353003,2.6482225545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3975 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.7649 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 2.3696 calculate D2E/DX2 analytically ! ! R12 R(10,14) 2.3168 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0002 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2346 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.7452 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.1848 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.6431 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 60.313 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 118.3919 calculate D2E/DX2 analytically ! ! A8 A(5,2,16) 101.2944 calculate D2E/DX2 analytically ! ! A9 A(6,2,16) 99.8594 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 121.1789 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.3853 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 119.6568 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 119.9984 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 121.2307 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 114.7487 calculate D2E/DX2 analytically ! ! A16 A(7,10,11) 63.3974 calculate D2E/DX2 analytically ! ! A17 A(7,10,14) 80.2486 calculate D2E/DX2 analytically ! ! A18 A(10,11,12) 98.6319 calculate D2E/DX2 analytically ! ! A19 A(10,11,13) 117.8728 calculate D2E/DX2 analytically ! ! A20 A(12,11,13) 119.9939 calculate D2E/DX2 analytically ! ! A21 A(12,11,14) 119.9971 calculate D2E/DX2 analytically ! ! A22 A(11,12,15) 120.0056 calculate D2E/DX2 analytically ! ! A23 A(11,12,16) 120.004 calculate D2E/DX2 analytically ! ! A24 A(2,16,12) 75.694 calculate D2E/DX2 analytically ! ! A25 L(13,11,14,12,-1) 239.991 calculate D2E/DX2 analytically ! ! A26 L(15,12,16,11,-1) 240.0095 calculate D2E/DX2 analytically ! ! A27 L(13,11,14,12,-2) 154.5055 calculate D2E/DX2 analytically ! ! A28 L(15,12,16,11,-2) 154.5018 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -169.0887 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.6314 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -83.7653 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 34.6472 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -155.6327 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 119.9706 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,7) -0.0517 calculate D2E/DX2 analytically ! ! D8 D(1,2,5,8) 169.8031 calculate D2E/DX2 analytically ! ! D9 D(6,2,5,7) -169.8969 calculate D2E/DX2 analytically ! ! D10 D(6,2,5,8) -0.0421 calculate D2E/DX2 analytically ! ! D11 D(16,2,5,7) -62.0521 calculate D2E/DX2 analytically ! ! D12 D(16,2,5,8) 107.8027 calculate D2E/DX2 analytically ! ! D13 D(1,2,16,12) -57.9695 calculate D2E/DX2 analytically ! ! D14 D(5,2,16,12) 61.6308 calculate D2E/DX2 analytically ! ! D15 D(6,2,16,12) -176.575 calculate D2E/DX2 analytically ! ! D16 D(2,5,7,9) 169.1127 calculate D2E/DX2 analytically ! ! D17 D(2,5,7,10) -34.6283 calculate D2E/DX2 analytically ! ! D18 D(8,5,7,9) -0.615 calculate D2E/DX2 analytically ! ! D19 D(8,5,7,10) 155.6439 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,11) 100.2637 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) 122.7595 calculate D2E/DX2 analytically ! ! D22 D(9,7,10,11) -102.3139 calculate D2E/DX2 analytically ! ! D23 D(9,7,10,14) -79.8181 calculate D2E/DX2 analytically ! ! D24 D(7,10,11,12) -116.9486 calculate D2E/DX2 analytically ! ! D25 D(7,10,11,13) 13.765 calculate D2E/DX2 analytically ! ! D26 D(10,11,12,15) -76.1942 calculate D2E/DX2 analytically ! ! D27 D(10,11,12,16) 129.3041 calculate D2E/DX2 analytically ! ! D28 D(13,11,12,15) 154.4889 calculate D2E/DX2 analytically ! ! D29 D(13,11,12,16) -0.0128 calculate D2E/DX2 analytically ! ! D30 D(14,11,12,15) -0.0166 calculate D2E/DX2 analytically ! ! D31 D(14,11,12,16) -154.5184 calculate D2E/DX2 analytically ! ! D32 D(11,12,16,2) -85.033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137637 -0.163388 0.264318 2 6 0 -1.864716 1.000615 0.103334 3 1 0 -0.055066 -0.114257 0.446383 4 1 0 -1.492354 -1.119789 -0.149398 5 6 0 -3.262152 0.985829 0.096406 6 1 0 -1.351281 1.974488 0.148236 7 6 0 -3.965880 -0.193540 0.249252 8 1 0 -3.796387 1.948640 0.136828 9 1 0 -5.051072 -0.167592 0.420225 10 1 0 -3.586602 -1.141836 -0.161473 11 6 0 -3.247183 -0.777724 2.155258 12 6 0 -1.864444 -0.763110 2.162660 13 1 0 -3.808146 0.037315 2.635194 14 1 0 -3.786735 -1.732748 2.069756 15 1 0 -1.303810 -1.706439 2.083331 16 1 0 -1.325863 0.063530 2.648223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 H 1.098872 2.153010 0.000000 4 H 1.100767 2.167635 1.852524 0.000000 5 C 2.421252 1.397531 3.408529 2.761563 0.000000 6 H 2.151658 1.101844 2.476271 3.111757 2.152106 7 C 2.828444 2.421196 3.916581 2.671177 1.381849 8 H 3.397921 2.152028 4.283555 3.847823 1.101837 9 H 3.916542 3.408518 4.996359 3.727684 2.153015 10 H 2.671346 2.761361 3.727889 2.094399 2.167656 11 C 2.898836 3.046982 3.681040 2.916826 2.710944 12 C 2.119343 2.711374 2.576910 2.368815 3.046602 13 H 3.576724 3.333944 4.347352 3.802070 2.764640 14 H 3.569344 3.877144 4.379521 3.250315 3.399994 15 H 2.391114 3.400462 2.602692 2.316200 3.877019 16 H 2.402066 2.764950 2.548456 3.042144 3.333409 6 7 8 9 10 6 H 0.000000 7 C 3.398040 0.000000 8 H 2.445269 2.151813 0.000000 9 H 4.283800 1.098885 2.476486 0.000000 10 H 3.847604 1.100823 3.111918 1.852619 0.000000 11 C 3.898365 2.119117 3.436385 2.576164 2.369605 12 C 3.437394 2.898547 3.897433 3.680398 2.917338 13 H 3.996722 2.402269 3.145653 2.548125 3.043161 14 H 4.833970 2.390709 4.157994 2.601772 2.316811 15 H 4.158854 3.569219 4.833364 4.379035 3.251009 16 H 3.146798 3.576428 3.995526 4.346790 3.802399 11 12 13 14 15 11 C 0.000000 12 C 1.382836 0.000000 13 H 1.099684 2.154518 0.000000 14 H 1.100226 2.155002 1.858306 0.000000 15 H 2.155083 1.100215 3.101117 2.483101 0.000000 16 H 2.154575 1.099625 2.482456 3.101150 1.858058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385803 -1.413786 0.512208 2 6 0 -1.256160 -0.696956 -0.286602 3 1 0 -0.276122 -2.497921 0.370288 4 1 0 -0.091074 -1.047223 1.507423 5 6 0 -1.253789 0.700573 -0.286883 6 1 0 -1.845039 -1.220039 -1.057099 7 6 0 -0.381661 1.414655 0.512483 8 1 0 -1.840356 1.225226 -1.058066 9 1 0 -0.268408 2.498433 0.370538 10 1 0 -0.088891 1.047175 1.508002 11 6 0 1.456907 0.689465 -0.251993 12 6 0 1.454991 -0.693370 -0.252052 13 1 0 1.302427 1.239462 -1.191644 14 1 0 2.002505 1.238741 0.529748 15 1 0 1.999239 -1.244358 0.529408 16 1 0 1.298801 -1.242992 -1.191570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763646 3.8585451 2.4543300 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 142.2005847492 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cyclo 1 ts guess ylc.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) = 0.111654770739 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -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=7.60D-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=1.32D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.97D-08 Max=3.23D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.83D-09 Max=4.15D-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 -- -1.36477 -1.17081 -1.10552 -0.89140 -0.80924 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45566 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890088 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878557 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878532 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212090 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212144 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892016 0.000000 0.000000 0.000000 14 H 0.000000 0.895354 0.000000 0.000000 15 H 0.000000 0.000000 0.895376 0.000000 16 H 0.000000 0.000000 0.000000 0.892028 Mulliken charges: 1 1 C -0.169137 2 C -0.165152 3 H 0.102391 4 H 0.109912 5 C -0.165146 6 H 0.121443 7 C -0.169083 8 H 0.121468 9 H 0.102387 10 H 0.109927 11 C -0.212090 12 C -0.212144 13 H 0.107984 14 H 0.104646 15 H 0.104624 16 H 0.107972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043166 2 C -0.043709 5 C -0.043678 7 C 0.043231 11 C 0.000540 12 C 0.000451 APT charges: 1 1 C -0.032772 2 C -0.168903 3 H 0.067325 4 H 0.044859 5 C -0.169044 6 H 0.101513 7 C -0.032668 8 H 0.101527 9 H 0.067313 10 H 0.044898 11 C -0.129057 12 C -0.129106 13 H 0.052392 14 H 0.064659 15 H 0.064633 16 H 0.052393 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079412 2 C -0.067390 5 C -0.067517 7 C 0.079543 11 C -0.012007 12 C -0.012080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0004 Z= 0.1266 Tot= 0.5604 N-N= 1.422005847492D+02 E-N=-2.403688110717D+02 KE=-2.140092037063D+01 Exact polarizability: 66.758 0.015 74.357 8.391 -0.014 41.033 Approx polarizability: 55.343 0.014 63.265 7.300 -0.012 28.367 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 --- -956.2643 -3.7135 -0.3706 -0.0473 -0.0032 0.0937 Low frequencies --- 3.0056 147.0872 246.6413 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3295729 1.4071536 1.2366696 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 -- -956.2643 147.0868 246.6413 Red. masses -- 6.2275 1.9527 4.8582 Frc consts -- 3.3552 0.0249 0.1741 IR Inten -- 5.6327 0.2695 0.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 2 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 3 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 4 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 5 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 6 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 7 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 8 1 -0.12 0.05 0.13 0.02 -0.09 -0.11 -0.22 0.04 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.10 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 12 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.02 -0.23 0.03 13 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.20 -0.27 -0.02 14 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 15 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 16 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3914 389.7147 422.0749 Red. masses -- 2.8226 2.8260 2.0645 Frc consts -- 0.1234 0.2529 0.2167 IR Inten -- 0.4653 0.0430 2.5021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 2 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 3 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 4 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 5 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 6 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 7 6 -0.03 -0.03 0.15 0.01 -0.24 0.05 -0.04 0.00 0.05 8 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.02 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 12 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 13 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 14 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 15 1 -0.03 0.00 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 16 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 505.8754 629.6628 685.4453 Red. masses -- 3.5562 2.0823 1.0989 Frc consts -- 0.5362 0.4864 0.3042 IR Inten -- 0.8461 0.5542 1.3043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 2 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 3 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 4 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 5 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 6 1 0.25 0.06 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 7 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 13 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 15 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 16 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4782 816.7050 876.3635 Red. masses -- 1.1438 1.2523 1.0229 Frc consts -- 0.3586 0.4922 0.4629 IR Inten -- 20.2619 0.3655 0.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 3 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 4 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.03 0.01 0.01 5 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 6 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 7 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 8 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.03 -0.01 0.01 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 12 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 13 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 0.09 -0.42 -0.26 14 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 15 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 16 1 0.00 0.01 -0.02 0.04 0.02 -0.03 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.0862 923.1936 938.4443 Red. masses -- 1.2158 1.1513 1.0718 Frc consts -- 0.6012 0.5781 0.5561 IR Inten -- 2.3784 29.1408 0.9527 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 2 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 3 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 4 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.05 0.00 -0.02 5 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 6 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 7 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 8 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 13 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 14 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 15 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3428 992.5448 1046.3326 Red. masses -- 1.4585 1.2843 1.0832 Frc consts -- 0.8326 0.7455 0.6987 IR Inten -- 4.6490 2.4877 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 2 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 3 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 4 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.09 0.15 5 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 6 1 0.49 0.04 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 7 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 9 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 10 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.02 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 13 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 -0.32 0.07 0.17 15 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 16 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5427 1100.6349 1101.1231 Red. masses -- 1.5750 1.2085 1.3581 Frc consts -- 1.0996 0.8625 0.9702 IR Inten -- 0.1026 34.8336 0.4159 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.05 0.07 0.02 -0.05 -0.05 -0.06 0.02 2 6 0.02 0.06 0.08 0.00 0.01 0.02 0.02 0.04 0.02 3 1 0.21 -0.11 0.36 -0.30 -0.04 0.12 0.35 -0.01 0.03 4 1 -0.37 0.22 -0.02 -0.36 -0.07 0.12 0.20 0.18 -0.13 5 6 -0.01 0.06 -0.08 0.00 -0.02 0.03 -0.02 0.04 -0.01 6 1 0.01 0.21 -0.02 0.01 0.03 0.00 0.00 0.14 -0.04 7 6 -0.04 -0.09 0.05 0.06 -0.01 -0.04 0.06 -0.06 -0.03 8 1 -0.01 0.21 0.02 0.01 -0.06 -0.01 0.00 0.13 0.04 9 1 -0.21 -0.11 -0.36 -0.23 0.04 0.13 -0.41 0.00 0.00 10 1 0.37 0.22 0.02 -0.31 0.03 0.09 -0.28 0.19 0.16 11 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.02 -0.03 12 6 0.04 0.01 -0.01 0.05 0.01 -0.02 -0.07 -0.01 0.02 13 1 0.19 -0.01 -0.04 -0.32 0.10 0.10 -0.34 0.05 0.09 14 1 0.12 -0.04 -0.06 -0.28 0.08 0.14 -0.31 0.11 0.15 15 1 -0.12 -0.04 0.06 -0.33 -0.10 0.17 0.24 0.09 -0.11 16 1 -0.20 -0.01 0.04 -0.38 -0.11 0.12 0.26 0.03 -0.06 22 23 24 A A A Frequencies -- 1170.6391 1208.3201 1268.0144 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0798 0.2403 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 2 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 3 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 4 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 5 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 6 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 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 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 9 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 14 1 -0.12 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 15 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.7464 1370.9170 1393.0798 Red. masses -- 1.1964 1.2490 1.1026 Frc consts -- 1.2918 1.3830 1.2607 IR Inten -- 0.0219 0.4074 0.7256 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 2 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 3 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 4 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 5 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 6 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 7 6 0.02 0.02 0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 8 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.13 0.03 9 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.22 0.02 0.40 10 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 12 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 13 1 0.07 0.39 0.17 0.11 0.26 0.12 0.07 0.16 0.09 14 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 15 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 16 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6258 1484.1281 1540.7031 Red. masses -- 1.1157 1.8381 3.7986 Frc consts -- 1.2803 2.3854 5.3127 IR Inten -- 0.2987 0.9733 3.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 2 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 3 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 4 1 -0.08 0.17 -0.04 -0.02 0.42 -0.07 0.19 0.03 -0.08 5 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 6 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.05 7 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.04 0.01 8 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.05 9 1 0.10 0.01 0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 10 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 0.19 -0.03 -0.08 11 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 12 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 13 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 14 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 15 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 16 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.8055 1720.4633 3144.5823 Red. masses -- 6.6534 8.8667 1.0978 Frc consts -- 11.1936 15.4633 6.3959 IR Inten -- 3.8892 0.0632 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 2 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 3 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.08 0.01 4 1 0.07 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.16 5 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 6 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 7 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 8 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.05 0.06 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 11 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 12 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 13 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 14 1 0.05 -0.03 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 15 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.24 0.26 -0.34 16 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.37 34 35 36 A A A Frequencies -- 3149.0715 3150.5769 3174.1458 Red. masses -- 1.0937 1.0914 1.1087 Frc consts -- 6.3904 6.3831 6.5814 IR Inten -- 3.0229 0.7934 7.6499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.00 3 1 -0.04 0.28 0.02 -0.04 0.30 0.02 0.01 -0.04 -0.01 4 1 0.15 0.17 0.49 0.15 0.17 0.49 0.00 0.00 -0.01 5 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 6 1 -0.13 -0.12 -0.16 -0.20 -0.17 -0.25 0.04 0.04 0.05 7 6 -0.01 0.04 -0.05 0.01 -0.03 0.03 0.00 0.00 0.00 8 1 -0.15 0.14 -0.19 0.17 -0.16 0.23 0.03 -0.03 0.04 9 1 -0.04 -0.32 0.02 0.03 0.25 -0.02 0.01 0.05 -0.01 10 1 0.17 -0.19 0.55 -0.13 0.14 -0.42 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 12 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 13 1 0.00 0.01 -0.01 -0.02 0.08 -0.12 -0.05 0.22 -0.33 14 1 -0.02 -0.02 -0.02 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 15 1 -0.03 0.03 -0.05 0.08 -0.08 0.11 -0.28 0.30 -0.40 16 1 -0.01 -0.02 -0.04 0.02 0.07 0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5797 3183.4495 3187.1558 Red. masses -- 1.0850 1.0857 1.0506 Frc consts -- 6.4424 6.4829 6.2877 IR Inten -- 12.3052 42.2710 18.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 4 1 0.08 0.08 0.26 0.07 0.07 0.22 -0.02 -0.02 -0.06 5 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 6 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 7 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 8 1 -0.33 0.29 -0.43 0.35 -0.31 0.45 -0.04 0.04 -0.06 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.08 0.01 10 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.07 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 13 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.50 14 1 0.00 0.00 0.00 0.05 0.05 0.07 0.20 0.19 0.30 15 1 0.01 -0.01 0.01 0.05 -0.05 0.07 0.19 -0.18 0.28 16 1 0.00 0.02 0.03 -0.01 -0.02 -0.04 -0.09 -0.27 -0.48 40 41 42 A A A Frequencies -- 3195.8620 3197.8396 3198.5172 Red. masses -- 1.0518 1.0550 1.0505 Frc consts -- 6.3292 6.3564 6.3323 IR Inten -- 2.1227 4.6730 40.4975 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.44 0.06 0.06 -0.58 -0.08 0.04 -0.43 -0.06 4 1 -0.07 -0.10 -0.24 0.08 0.12 0.27 0.07 0.10 0.24 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 7 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 8 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 9 1 0.05 0.47 -0.07 0.07 0.63 -0.09 -0.03 -0.31 0.04 10 1 0.07 -0.11 0.26 0.09 -0.13 0.30 -0.05 0.08 -0.18 11 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 12 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 13 1 0.05 -0.16 0.28 -0.02 0.05 -0.09 0.06 -0.19 0.33 14 1 -0.14 -0.14 -0.21 0.06 0.06 0.09 -0.18 -0.17 -0.26 15 1 0.15 -0.15 0.22 0.02 -0.02 0.02 0.19 -0.19 0.28 16 1 -0.05 -0.17 -0.30 0.00 0.00 -0.01 -0.06 -0.20 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 412.38365 467.72583 735.32947 X 0.99964 0.00066 0.02692 Y -0.00066 1.00000 -0.00005 Z -0.02692 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11779 Rotational constants (GHZ): 4.37636 3.85855 2.45433 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.7 (Joules/Mol) 88.86777 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.62 354.86 391.91 560.71 607.27 (Kelvin) 727.84 905.94 986.20 1049.56 1175.05 1260.89 1318.04 1328.27 1350.21 1416.25 1428.05 1505.44 1566.17 1583.57 1584.27 1684.29 1738.50 1824.39 1947.74 1972.44 2004.33 2007.99 2135.33 2216.73 2431.25 2475.36 4524.35 4530.81 4532.97 4566.88 4567.51 4580.27 4585.60 4598.13 4600.97 4601.95 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.573 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 10.991 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 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 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208242D-51 -51.681432 -119.000895 Total V=0 0.287750D+14 13.459015 30.990528 Vib (Bot) 0.528490D-64 -64.276963 -148.003178 Vib (Bot) 1 0.137971D+01 0.139789 0.321877 Vib (Bot) 2 0.792570D+00 -0.100962 -0.232474 Vib (Bot) 3 0.708632D+00 -0.149580 -0.344420 Vib (Bot) 4 0.460767D+00 -0.336518 -0.774862 Vib (Bot) 5 0.415354D+00 -0.381581 -0.878623 Vib (Bot) 6 0.323191D+00 -0.490541 -1.129513 Vib (V=0) 0.730271D+01 0.863484 1.988245 Vib (V=0) 1 0.196752D+01 0.293919 0.676774 Vib (V=0) 2 0.143711D+01 0.157489 0.362631 Vib (V=0) 3 0.136727D+01 0.135855 0.312817 Vib (V=0) 4 0.117993D+01 0.071857 0.165456 Vib (V=0) 5 0.115001D+01 0.060703 0.139775 Vib (V=0) 6 0.109536D+01 0.039556 0.091082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134814D+06 5.129734 11.811649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009132 -0.000042257 -0.000038405 2 6 -0.000067190 0.000054536 0.000039095 3 1 0.000003427 -0.000003801 0.000015793 4 1 0.000009588 -0.000017242 0.000015102 5 6 0.000094996 0.000029015 -0.000015635 6 1 -0.000003641 0.000002817 0.000002599 7 6 -0.000012247 -0.000019253 -0.000008330 8 1 -0.000013310 -0.000007588 -0.000015408 9 1 -0.000000739 -0.000007662 0.000001251 10 1 -0.000018250 0.000014598 0.000054962 11 6 -0.000102695 0.000002164 -0.000019974 12 6 0.000128588 0.000001694 0.000002661 13 1 -0.000008359 -0.000024101 -0.000021122 14 1 0.000003266 0.000006942 0.000001781 15 1 -0.000013906 -0.000006096 -0.000024232 16 1 0.000009604 0.000016236 0.000009864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128588 RMS 0.000034763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105784 RMS 0.000019369 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 --- -0.18457 0.00416 0.00841 0.01036 0.01331 Eigenvalues --- 0.01510 0.01751 0.02174 0.02516 0.02588 Eigenvalues --- 0.02908 0.02952 0.03498 0.04836 0.05305 Eigenvalues --- 0.06699 0.08150 0.08721 0.09622 0.09948 Eigenvalues --- 0.10403 0.11166 0.11648 0.12058 0.13202 Eigenvalues --- 0.14504 0.15792 0.24779 0.32831 0.33673 Eigenvalues --- 0.34737 0.34984 0.35723 0.36174 0.36372 Eigenvalues --- 0.36937 0.37151 0.37732 0.47182 0.61611 Eigenvalues --- 0.68681 0.77003 Eigenvectors required to have negative eigenvalues: R6 R11 A16 D31 D19 1 0.29510 0.26906 0.24542 -0.24170 0.22232 D17 R13 A17 A28 R1 1 0.21679 -0.21630 0.20205 0.19960 -0.18948 Angle between quadratic step and forces= 68.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041324 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00005 0.00000 0.00005 0.00005 2.61134 R2 2.07657 0.00001 0.00000 0.00003 0.00003 2.07659 R3 2.08015 0.00001 0.00000 0.00000 0.00000 2.08015 R4 2.64095 -0.00005 0.00000 -0.00010 -0.00010 2.64085 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 5.22500 -0.00001 0.00000 0.00021 0.00021 5.22521 R7 2.61132 0.00003 0.00000 0.00002 0.00002 2.61134 R8 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08025 -0.00002 0.00000 -0.00011 -0.00011 2.08015 R11 4.47790 -0.00003 0.00000 -0.00162 -0.00162 4.47628 R12 4.37814 -0.00001 0.00000 -0.00206 -0.00206 4.37608 R13 2.61318 0.00011 0.00000 0.00015 0.00015 2.61333 R14 2.07810 -0.00002 0.00000 -0.00009 -0.00009 2.07801 R15 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R16 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R17 2.07799 0.00002 0.00000 0.00002 0.00002 2.07801 A1 2.09440 -0.00001 0.00000 -0.00002 -0.00002 2.09438 A2 2.11594 0.00003 0.00000 0.00021 0.00021 2.11615 A3 2.00268 -0.00002 0.00000 -0.00003 -0.00003 2.00265 A4 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11507 A5 2.08817 0.00001 0.00000 0.00004 0.00004 2.08820 A6 1.05266 -0.00002 0.00000 -0.00001 -0.00001 1.05265 A7 2.06633 -0.00001 0.00000 0.00002 0.00002 2.06635 A8 1.76792 0.00003 0.00000 0.00042 0.00042 1.76834 A9 1.74288 0.00000 0.00000 -0.00017 -0.00017 1.74271 A10 2.11497 0.00001 0.00000 0.00010 0.00009 2.11507 A11 2.06621 0.00001 0.00000 0.00013 0.00013 2.06635 A12 2.08841 -0.00002 0.00000 -0.00020 -0.00020 2.08820 A13 2.09437 0.00001 0.00000 0.00001 0.00001 2.09438 A14 2.11588 -0.00001 0.00000 0.00027 0.00027 2.11615 A15 2.00274 0.00000 0.00000 -0.00010 -0.00010 2.00265 A16 1.10649 0.00001 0.00000 0.00083 0.00083 1.10732 A17 1.40060 0.00002 0.00000 0.00106 0.00106 1.40167 A18 1.72145 -0.00001 0.00000 0.00015 0.00015 1.72161 A19 2.05727 0.00000 0.00000 -0.00016 -0.00016 2.05711 A20 2.09429 0.00001 0.00000 0.00026 0.00026 2.09455 A21 2.09434 0.00000 0.00000 -0.00010 -0.00010 2.09424 A22 2.09449 -0.00002 0.00000 -0.00025 -0.00025 2.09424 A23 2.09446 0.00000 0.00000 0.00009 0.00009 2.09455 A24 1.32111 -0.00001 0.00000 -0.00014 -0.00014 1.32097 A25 4.18863 0.00001 0.00000 0.00016 0.00016 4.18879 A26 4.18896 -0.00001 0.00000 -0.00016 -0.00016 4.18879 A27 2.69663 0.00000 0.00000 0.00016 0.00016 2.69679 A28 2.69656 0.00001 0.00000 0.00023 0.00023 2.69679 D1 -2.95115 0.00000 0.00000 -0.00010 -0.00010 -2.95125 D2 0.01102 0.00000 0.00000 0.00021 0.00021 0.01123 D3 -1.46198 0.00003 0.00000 0.00046 0.00046 -1.46152 D4 0.60471 -0.00002 0.00000 -0.00052 -0.00052 0.60419 D5 -2.71630 -0.00002 0.00000 -0.00021 -0.00021 -2.71651 D6 2.09388 0.00001 0.00000 0.00004 0.00004 2.09392 D7 -0.00090 0.00000 0.00000 0.00090 0.00090 0.00000 D8 2.96362 0.00000 0.00000 0.00104 0.00104 2.96467 D9 -2.96526 0.00000 0.00000 0.00059 0.00059 -2.96467 D10 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D11 -1.08301 0.00001 0.00000 0.00067 0.00067 -1.08235 D12 1.88151 0.00001 0.00000 0.00081 0.00081 1.88232 D13 -1.01176 0.00002 0.00000 0.00004 0.00004 -1.01172 D14 1.07566 0.00000 0.00000 -0.00020 -0.00020 1.07546 D15 -3.08182 0.00001 0.00000 -0.00010 -0.00010 -3.08191 D16 2.95157 0.00000 0.00000 -0.00032 -0.00032 2.95126 D17 -0.60438 0.00000 0.00000 0.00019 0.00019 -0.60419 D18 -0.01073 -0.00001 0.00000 -0.00049 -0.00049 -0.01123 D19 2.71650 -0.00001 0.00000 0.00001 0.00001 2.71651 D20 1.74993 0.00000 0.00000 -0.00031 -0.00031 1.74963 D21 2.14256 -0.00001 0.00000 -0.00037 -0.00037 2.14219 D22 -1.78572 0.00000 0.00000 0.00020 0.00020 -1.78552 D23 -1.39309 0.00000 0.00000 0.00013 0.00013 -1.39295 D24 -2.04114 0.00001 0.00000 0.00035 0.00035 -2.04078 D25 0.24025 0.00002 0.00000 0.00072 0.00072 0.24097 D26 -1.32984 0.00001 0.00000 0.00055 0.00055 -1.32929 D27 2.25678 0.00000 0.00000 0.00032 0.00032 2.25710 D28 2.69634 0.00001 0.00000 0.00045 0.00045 2.69679 D29 -0.00022 0.00001 0.00000 0.00022 0.00022 0.00000 D30 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D31 -2.69685 0.00001 0.00000 0.00006 0.00006 -2.69679 D32 -1.48411 0.00000 0.00000 -0.00004 -0.00004 -1.48415 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 15:46:17 2014.