Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5164. 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 09-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry). 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; ------------- DA1_TS(Berry) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.66943 0.75776 0.27924 H -4.70328 0.51174 0.4038 C -3.16847 2.02021 0.22451 H -3.82094 2.84953 0.40177 C -2.54831 -0.21426 0.17738 H -2.86906 -1.23348 0.12069 C -1.57615 2.25927 -0.04572 H -1.4173 3.30839 0.09221 C -0.27996 1.13915 1.33458 H 0.55916 0.64192 0.89465 H 0.08102 1.83682 2.06111 C -1.21824 0.08013 1.90488 H -0.7936 -0.86946 2.15559 H -1.66482 0.49197 2.78569 H -1.32669 1.98509 -1.04946 H -2.03723 0.04337 -0.72668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3593 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4873 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.6327 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.2 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5255 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.0513 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.876 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 109.0515 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.2382 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 120.1374 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.573 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.5905 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 108.3304 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.1026 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 110.5051 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.133 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 110.0268 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 105.4866 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 113.3418 calculate D2E/DX2 analytically ! ! A15 A(3,7,15) 110.1893 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.3213 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 109.7278 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 108.7072 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 116.148 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.0259 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 103.0399 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5178 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.2671 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 113.973 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 99.8574 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 107.7683 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 116.4595 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 117.3611 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 107.2926 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 108.3211 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 5.7227 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -176.8691 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -172.6858 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 4.7223 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 7.0177 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -116.1675 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 126.2463 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -174.5902 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) 62.2246 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -55.3615 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -172.3852 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -52.8143 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,15) 69.2501 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 4.988 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 124.5589 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,15) -113.3767 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) -88.8781 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) 148.0608 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) 26.1769 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 146.0913 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 23.0302 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -98.8537 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 25.5091 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) -97.552 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 140.5641 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 135.7365 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -102.9068 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) 17.564 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -106.9105 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 14.4462 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 134.917 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) 12.8499 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) 134.2065 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) -105.3226 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) 31.3893 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 147.4088 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -90.464 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -92.1708 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 23.8487 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 145.9759 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 146.9784 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -97.0021 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 25.1251 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669426 0.757757 0.279236 2 1 0 -4.703282 0.511741 0.403804 3 6 0 -3.168472 2.020211 0.224511 4 1 0 -3.820936 2.849530 0.401767 5 6 0 -2.548311 -0.214261 0.177381 6 1 0 -2.869055 -1.233481 0.120695 7 6 0 -1.576150 2.259272 -0.045723 8 1 0 -1.417304 3.308388 0.092206 9 6 0 -0.279961 1.139152 1.334575 10 1 0 0.559159 0.641918 0.894648 11 1 0 0.081021 1.836820 2.061109 12 6 0 -1.218238 0.080128 1.904876 13 1 0 -0.793597 -0.869463 2.155591 14 1 0 -1.664825 0.491975 2.785695 15 1 0 -1.326690 1.985095 -1.049464 16 1 0 -2.037234 0.043366 -0.726682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.359315 2.159460 0.000000 4 H 2.100829 2.498759 1.070000 0.000000 5 C 1.487310 2.285223 2.319415 3.325168 0.000000 6 H 2.151920 2.547614 3.269088 4.201912 1.070000 7 C 2.596526 3.610387 1.632686 2.363835 2.667065 8 H 3.407748 4.326197 2.177956 2.466541 3.700741 9 C 3.570389 4.563524 3.217453 4.041538 2.883789 10 H 4.274702 5.286886 4.030385 4.929677 3.302104 11 H 4.290140 5.233741 3.737101 4.359388 3.829981 12 C 3.018313 3.819037 3.223501 4.086926 2.200000 13 H 3.799862 4.501347 4.209432 5.106035 2.724267 14 H 3.220466 3.860831 3.340078 3.986226 2.842995 15 H 2.959766 3.960320 2.239734 3.012405 2.799049 16 H 2.046039 2.933459 2.468275 3.511346 1.070000 6 7 8 9 10 6 H 0.000000 7 C 3.728086 0.000000 8 H 4.768330 1.070000 0.000000 9 C 3.715684 2.200000 2.746382 0.000000 10 H 3.983564 2.838957 3.414730 1.070000 0.000000 11 H 4.679199 2.713563 2.878727 1.070000 1.736963 12 C 2.762982 2.946457 3.707703 1.525496 2.120214 13 H 2.929308 3.904761 4.701171 2.229893 2.388346 14 H 3.395526 3.338881 3.904911 2.107708 2.923122 15 H 3.755981 1.070000 1.750064 2.737682 3.023263 16 H 1.743649 2.363587 3.422756 2.921907 3.119012 11 12 13 14 15 11 H 0.000000 12 C 2.190536 0.000000 13 H 2.845672 1.070000 0.000000 14 H 2.319829 1.070000 1.734814 0.000000 15 H 3.417499 3.516928 4.324935 4.129429 0.000000 16 H 3.933861 2.756302 3.269157 3.560439 2.092695 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 1.575298 -0.636085 -0.220120 2 1 0 2.378158 -1.207788 -0.636621 3 6 0 1.382464 0.695445 -0.413980 4 1 0 2.015348 1.221026 -1.098175 5 6 0 0.474156 -1.167911 0.626484 6 1 0 0.602773 -2.193929 0.901519 7 6 0 0.157339 1.465016 0.342654 8 1 0 0.138196 2.450360 -0.074036 9 6 0 -1.798121 0.505671 0.033087 10 1 0 -2.416438 0.404752 0.900497 11 1 0 -2.323164 1.091458 -0.692229 12 6 0 -1.423257 -0.891201 -0.452059 13 1 0 -2.073313 -1.696778 -0.181186 14 1 0 -1.363429 -0.851706 -1.519655 15 1 0 0.349556 1.521037 1.393755 16 1 0 0.485027 -0.564046 1.509733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6582978 3.0009263 2.1622019 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2919678064 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) = 0.240686883291 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0114 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=1.53D-02 Max=8.70D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.47D-03 Max=2.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.14D-04 Max=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.18D-05 Max=7.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.08D-05 Max=8.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.40D-06 Max=8.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.65D-07 Max=8.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.58D-08 Max=1.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31010 -1.15609 -1.03082 -0.91602 -0.82109 Alpha occ. eigenvalues -- -0.69616 -0.59875 -0.55594 -0.51491 -0.50082 Alpha occ. eigenvalues -- -0.46715 -0.46167 -0.44432 -0.43083 -0.41874 Alpha occ. eigenvalues -- -0.34183 -0.32695 Alpha virt. eigenvalues -- 0.01835 0.02579 0.07976 0.14065 0.15941 Alpha virt. eigenvalues -- 0.16652 0.17094 0.17614 0.18195 0.18819 Alpha virt. eigenvalues -- 0.18846 0.18918 0.19061 0.19527 0.19934 Alpha virt. eigenvalues -- 0.20962 0.22137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179123 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861486 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178573 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879370 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131453 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.923003 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.121788 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.927257 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154905 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.920370 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913415 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163728 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.908666 0.000000 0.000000 0.000000 14 H 0.000000 0.919770 0.000000 0.000000 15 H 0.000000 0.000000 0.908953 0.000000 16 H 0.000000 0.000000 0.000000 0.908141 Mulliken charges: 1 1 C -0.179123 2 H 0.138514 3 C -0.178573 4 H 0.120630 5 C -0.131453 6 H 0.076997 7 C -0.121788 8 H 0.072743 9 C -0.154905 10 H 0.079630 11 H 0.086585 12 C -0.163728 13 H 0.091334 14 H 0.080230 15 H 0.091047 16 H 0.091859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040609 3 C -0.057942 5 C 0.037403 7 C 0.042001 9 C 0.011311 12 C 0.007836 APT charges: 1 1 C -0.179123 2 H 0.138514 3 C -0.178573 4 H 0.120630 5 C -0.131453 6 H 0.076997 7 C -0.121788 8 H 0.072743 9 C -0.154905 10 H 0.079630 11 H 0.086585 12 C -0.163728 13 H 0.091334 14 H 0.080230 15 H 0.091047 16 H 0.091859 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040609 3 C -0.057942 5 C 0.037403 7 C 0.042001 9 C 0.011311 12 C 0.007836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2505 Y= 0.0865 Z= 0.0385 Tot= 0.2678 N-N= 1.382919678064D+02 E-N=-2.329626906715D+02 KE=-2.115553899230D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.169 3.460 50.595 5.471 -2.403 27.858 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 0.073576879 0.012603037 0.005950274 2 1 -0.012235637 -0.007391403 0.004279677 3 6 0.075760628 -0.013670031 -0.007011700 4 1 -0.000002771 0.020702163 0.000062739 5 6 -0.021194358 0.014231576 0.054004301 6 1 0.000551932 -0.025877779 0.015370133 7 6 -0.071853596 -0.035072984 0.061275947 8 1 0.014739664 0.018427370 0.015703468 9 6 -0.090089351 -0.027342173 -0.018503779 10 1 0.013843012 -0.000931004 -0.031859664 11 1 -0.004797959 0.026891888 0.008815743 12 6 0.001848716 0.052440646 -0.082333345 13 1 0.004696888 -0.023834693 -0.012508900 14 1 -0.032597708 0.006391153 0.011096414 15 1 0.012060040 -0.019106203 -0.012400046 16 1 0.035693621 0.001538435 -0.011941264 ------------------------------------------------------------------- Cartesian Forces: Max 0.090089351 RMS 0.033067663 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093294906 RMS 0.020603195 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03391 -0.00525 0.00024 0.00624 0.01053 Eigenvalues --- 0.01430 0.01509 0.02136 0.02481 0.02847 Eigenvalues --- 0.03412 0.03595 0.03672 0.03788 0.04033 Eigenvalues --- 0.04454 0.04738 0.05186 0.05356 0.05473 Eigenvalues --- 0.06654 0.06858 0.07442 0.09279 0.09949 Eigenvalues --- 0.10827 0.12926 0.16584 0.20414 0.32186 Eigenvalues --- 0.37743 0.38536 0.38735 0.38769 0.38891 Eigenvalues --- 0.40261 0.41163 0.42305 0.42345 0.43858 Eigenvalues --- 0.44827 0.72179 Eigenvectors required to have negative eigenvalues: R7 R10 D42 R5 R14 1 0.63318 0.63073 -0.15618 -0.15361 -0.11416 D16 D13 D7 D36 D41 1 -0.11234 -0.10231 0.08512 -0.07595 -0.06989 RFO step: Lambda0=5.616234940D-02 Lambda=-1.31091954D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.03476240 RMS(Int)= 0.00090966 Iteration 2 RMS(Cart)= 0.00084852 RMS(Int)= 0.00052417 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00052417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01402 0.00000 0.00894 0.00894 2.03094 R2 2.56873 -0.00777 0.00000 0.00870 0.00918 2.57791 R3 2.81061 -0.02995 0.00000 -0.03301 -0.03259 2.77802 R4 2.02201 0.01606 0.00000 0.01208 0.01208 2.03409 R5 3.08533 -0.09329 0.00000 -0.15221 -0.15220 2.93313 R6 2.02201 0.02367 0.00000 0.01105 0.01105 2.03305 R7 4.15740 -0.08825 0.00000 -0.03836 -0.03845 4.11895 R8 2.02201 0.02751 0.00000 0.01203 0.01203 2.03404 R9 2.02201 0.02228 0.00000 0.01121 0.01121 2.03322 R10 4.15740 -0.07814 0.00000 0.19972 0.19944 4.35684 R11 2.02201 0.01934 0.00000 0.00954 0.00954 2.03155 R12 2.02201 0.02439 0.00000 0.01045 0.01045 2.03246 R13 2.02201 0.02190 0.00000 0.00818 0.00818 2.03018 R14 2.88277 -0.04603 0.00000 -0.06153 -0.06183 2.82094 R15 2.02201 0.02009 0.00000 0.01004 0.01004 2.03205 R16 2.02201 0.02520 0.00000 0.01273 0.01273 2.03474 A1 2.18256 -0.00430 0.00000 -0.01185 -0.01224 2.17032 A2 2.19695 -0.01301 0.00000 -0.01254 -0.01293 2.18402 A3 1.90331 0.01730 0.00000 0.02419 0.02496 1.92826 A4 2.08110 0.01476 0.00000 -0.00733 -0.00746 2.07364 A5 2.09679 -0.00327 0.00000 0.00705 0.00730 2.10409 A6 2.10440 -0.01154 0.00000 -0.00006 -0.00021 2.10418 A7 1.98253 0.02160 0.00000 0.01872 0.01834 2.00087 A8 1.89072 -0.02789 0.00000 -0.01581 -0.01547 1.87525 A9 1.83439 0.01662 0.00000 0.03232 0.03186 1.86625 A10 1.92868 -0.00271 0.00000 -0.01495 -0.01506 1.91362 A11 1.90473 0.00296 0.00000 0.00967 0.00883 1.91356 A12 1.92033 -0.01061 0.00000 -0.02956 -0.02943 1.89090 A13 1.84109 0.00864 0.00000 0.04325 0.04277 1.88385 A14 1.97819 -0.00952 0.00000 -0.02961 -0.02978 1.94841 A15 1.92317 0.01150 0.00000 0.04037 0.03879 1.96196 A16 1.90802 -0.00860 0.00000 -0.02164 -0.02133 1.88668 A17 1.91511 0.00693 0.00000 0.01992 0.01774 1.93285 A18 1.89730 -0.00812 0.00000 -0.04848 -0.04806 1.84923 A19 2.02717 -0.00562 0.00000 -0.00833 -0.00814 2.01902 A20 1.86796 -0.01964 0.00000 -0.05390 -0.05313 1.81483 A21 1.79839 0.00767 0.00000 -0.01653 -0.01727 1.78112 A22 1.89399 0.00839 0.00000 0.02318 0.02160 1.91560 A23 1.88962 0.00435 0.00000 0.02683 0.02685 1.91647 A24 1.98920 0.00457 0.00000 0.02763 0.02641 2.01561 A25 1.74284 0.00129 0.00000 0.00486 0.00453 1.74737 A26 1.88091 -0.01668 0.00000 -0.03947 -0.03913 1.84178 A27 2.03260 -0.00265 0.00000 -0.01121 -0.01149 2.02111 A28 2.04834 0.00783 0.00000 0.01548 0.01541 2.06375 A29 1.87261 0.00238 0.00000 0.01808 0.01811 1.89072 A30 1.89056 0.00751 0.00000 0.01169 0.01081 1.90137 D1 0.09988 -0.00051 0.00000 0.00983 0.00976 0.10964 D2 -3.08695 -0.00211 0.00000 0.00108 0.00115 -3.08580 D3 -3.01394 0.00016 0.00000 0.01728 0.01707 -2.99687 D4 0.08242 -0.00144 0.00000 0.00854 0.00846 0.09088 D5 0.12248 -0.01137 0.00000 0.00902 0.00869 0.13117 D6 -2.02751 -0.00200 0.00000 0.02716 0.02716 -2.00034 D7 2.20341 0.01504 0.00000 0.05227 0.05258 2.25600 D8 -3.04717 -0.01187 0.00000 0.00151 0.00133 -3.04585 D9 1.08602 -0.00251 0.00000 0.01965 0.01980 1.10583 D10 -0.96624 0.01453 0.00000 0.04475 0.04522 -0.92102 D11 -3.00869 0.01119 0.00000 0.03595 0.03673 -2.97196 D12 -0.92178 0.00092 0.00000 0.02099 0.02091 -0.90087 D13 1.20864 -0.00781 0.00000 -0.03288 -0.03415 1.17449 D14 0.08706 0.01026 0.00000 0.02690 0.02779 0.11484 D15 2.17396 -0.00001 0.00000 0.01194 0.01196 2.18593 D16 -1.97880 -0.00874 0.00000 -0.04192 -0.04310 -2.02190 D17 -1.55122 0.00863 0.00000 -0.01832 -0.01819 -1.56941 D18 2.58415 0.00608 0.00000 -0.02179 -0.02171 2.56243 D19 0.45687 0.01116 0.00000 0.00159 0.00134 0.45821 D20 2.54977 0.00247 0.00000 -0.02103 -0.02085 2.52892 D21 0.40195 -0.00008 0.00000 -0.02451 -0.02438 0.37758 D22 -1.72532 0.00499 0.00000 -0.00113 -0.00133 -1.72665 D23 0.44522 0.00741 0.00000 -0.00425 -0.00409 0.44113 D24 -1.70260 0.00487 0.00000 -0.00772 -0.00761 -1.71021 D25 2.45331 0.00994 0.00000 0.01566 0.01544 2.46875 D26 2.36905 0.00892 0.00000 -0.00847 -0.00861 2.36044 D27 -1.79606 0.00113 0.00000 -0.02502 -0.02507 -1.82113 D28 0.30655 0.00129 0.00000 -0.02589 -0.02567 0.28088 D29 -1.86594 0.00811 0.00000 0.01294 0.01259 -1.85335 D30 0.25213 0.00032 0.00000 -0.00360 -0.00387 0.24827 D31 2.35475 0.00048 0.00000 -0.00447 -0.00447 2.35027 D32 0.22427 0.00659 0.00000 -0.00464 -0.00504 0.21923 D33 2.34235 -0.00120 0.00000 -0.02118 -0.02150 2.32085 D34 -1.83823 -0.00105 0.00000 -0.02205 -0.02210 -1.86033 D35 0.54785 0.01798 0.00000 0.02927 0.02901 0.57685 D36 2.57277 0.00212 0.00000 -0.00843 -0.00868 2.56409 D37 -1.57890 0.01939 0.00000 0.03233 0.03239 -1.54650 D38 -1.60868 0.01813 0.00000 0.03472 0.03492 -1.57376 D39 0.41624 0.00228 0.00000 -0.00297 -0.00276 0.41348 D40 2.54776 0.01954 0.00000 0.03778 0.03831 2.58607 D41 2.56526 0.00136 0.00000 -0.03193 -0.03272 2.53254 D42 -1.69301 -0.01449 0.00000 -0.06962 -0.07040 -1.76341 D43 0.43852 0.00278 0.00000 -0.02887 -0.02933 0.40918 Item Value Threshold Converged? Maximum Force 0.093295 0.000450 NO RMS Force 0.020603 0.000300 NO Maximum Displacement 0.122372 0.001800 NO RMS Displacement 0.034950 0.001200 NO Predicted change in Energy=-1.912485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.625875 0.761417 0.287033 2 1 0 -4.660786 0.512332 0.435218 3 6 0 -3.143420 2.035414 0.215362 4 1 0 -3.812247 2.855271 0.413176 5 6 0 -2.528381 -0.210924 0.181454 6 1 0 -2.842577 -1.238907 0.137022 7 6 0 -1.640907 2.295023 -0.074834 8 1 0 -1.449097 3.341953 0.082575 9 6 0 -0.280585 1.095674 1.348756 10 1 0 0.554542 0.599236 0.887366 11 1 0 0.074538 1.829713 2.048223 12 6 0 -1.226546 0.083492 1.904661 13 1 0 -0.843860 -0.891938 2.146292 14 1 0 -1.694505 0.501891 2.779487 15 1 0 -1.358992 2.001656 -1.069918 16 1 0 -1.974601 0.036844 -0.707648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074729 0.000000 3 C 1.364173 2.161138 0.000000 4 H 2.105914 2.491961 1.076395 0.000000 5 C 1.470063 2.265975 2.329262 3.332201 0.000000 6 H 2.153452 2.541976 3.289046 4.216494 1.075845 7 C 2.534363 3.543700 1.552146 2.294940 2.670780 8 H 3.382207 4.294887 2.143689 2.435289 3.714507 9 C 3.525613 4.512317 3.219243 4.055137 2.849980 10 H 4.226415 5.235612 4.023571 4.937955 3.264826 11 H 4.235103 5.173062 3.709036 4.339614 3.797923 12 C 2.972049 3.759942 3.215298 4.073468 2.179656 13 H 3.732296 4.412332 4.193550 5.084938 2.676188 14 H 3.163837 3.780811 3.320510 3.952551 2.820148 15 H 2.918607 3.922418 2.199379 2.991102 2.798019 16 H 2.059393 2.957671 2.492462 3.546367 1.076366 6 7 8 9 10 6 H 0.000000 7 C 3.738658 0.000000 8 H 4.788427 1.075932 0.000000 9 C 3.671835 2.305542 2.830972 0.000000 10 H 3.934743 2.936242 3.490667 1.075531 0.000000 11 H 4.645286 2.768869 2.910688 1.074327 1.758427 12 C 2.735844 2.996826 3.739932 1.492778 2.114983 13 H 2.855245 3.965527 4.748797 2.214485 2.400837 14 H 3.366165 3.371252 3.924221 2.097318 2.940716 15 H 3.762842 1.075050 1.769959 2.798883 3.075606 16 H 1.759089 2.368792 3.438655 2.866986 3.042518 11 12 13 14 15 11 H 0.000000 12 C 2.182366 0.000000 13 H 2.874101 1.075313 0.000000 14 H 2.329672 1.076738 1.751369 0.000000 15 H 3.436186 3.541894 4.356863 4.144850 0.000000 16 H 3.874038 2.717705 3.207209 3.529140 2.090621 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 1.489941 -0.722927 -0.217896 2 1 0 2.241565 -1.352859 -0.657541 3 6 0 1.411298 0.626229 -0.403806 4 1 0 2.078044 1.092486 -1.108561 5 6 0 0.379633 -1.191764 0.623824 6 1 0 0.427518 -2.232943 0.890466 7 6 0 0.331658 1.462765 0.333583 8 1 0 0.338914 2.454556 -0.083463 9 6 0 -1.776858 0.577668 0.039838 10 1 0 -2.385006 0.518552 0.924954 11 1 0 -2.237379 1.235454 -0.673897 12 6 0 -1.471576 -0.796573 -0.456801 13 1 0 -2.138837 -1.595287 -0.186400 14 1 0 -1.388920 -0.758318 -1.529680 15 1 0 0.493127 1.495216 1.395942 16 1 0 0.386403 -0.589241 1.515722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6561515 3.0376147 2.1796033 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5913887961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 -0.001164 -0.000931 0.032856 Ang= -3.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.221696214915 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0105 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 0.061502339 0.008578598 0.003609966 2 1 -0.009782883 -0.006051351 0.005124053 3 6 0.063366430 -0.009589211 -0.007016216 4 1 -0.000776121 0.016865241 0.001377081 5 6 -0.019919982 0.010434632 0.044988586 6 1 0.000836493 -0.020734487 0.014301355 7 6 -0.061666040 -0.027120299 0.050271446 8 1 0.014956428 0.014221412 0.013347235 9 6 -0.074331751 -0.024609853 -0.012319442 10 1 0.010295052 0.001221537 -0.028707168 11 1 -0.005776400 0.024356166 0.004570159 12 6 0.003794175 0.045149861 -0.068717296 13 1 0.002004448 -0.020332566 -0.012899351 14 1 -0.029460807 0.004494674 0.007234515 15 1 0.013086462 -0.017590525 -0.008328705 16 1 0.031872156 0.000706171 -0.006836218 ------------------------------------------------------------------- Cartesian Forces: Max 0.074331751 RMS 0.027793720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078156719 RMS 0.017719339 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04344 -0.00491 0.00023 0.00624 0.01054 Eigenvalues --- 0.01439 0.01506 0.02134 0.02480 0.02845 Eigenvalues --- 0.03418 0.03594 0.03707 0.03803 0.04007 Eigenvalues --- 0.04472 0.04701 0.05198 0.05451 0.05609 Eigenvalues --- 0.06660 0.06846 0.07447 0.09425 0.09976 Eigenvalues --- 0.10816 0.13477 0.16566 0.20860 0.32173 Eigenvalues --- 0.37724 0.38535 0.38734 0.38769 0.38891 Eigenvalues --- 0.40257 0.41163 0.42293 0.42345 0.43859 Eigenvalues --- 0.44838 0.72212 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D16 R14 1 0.68902 0.55187 -0.17216 -0.12367 -0.11820 R5 D13 D7 D41 D10 1 -0.11384 -0.10854 0.09794 -0.08828 0.07876 RFO step: Lambda0=4.316637692D-02 Lambda=-1.07652194D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03932266 RMS(Int)= 0.00107226 Iteration 2 RMS(Cart)= 0.00109585 RMS(Int)= 0.00063596 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00063596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03094 0.01153 0.00000 0.00873 0.00873 2.03967 R2 2.57791 -0.00373 0.00000 0.01024 0.01077 2.58868 R3 2.77802 -0.02569 0.00000 -0.03183 -0.03147 2.74654 R4 2.03409 0.01358 0.00000 0.01104 0.01104 2.04513 R5 2.93313 -0.07557 0.00000 -0.11118 -0.11107 2.82206 R6 2.03305 0.01898 0.00000 0.01073 0.01073 2.04378 R7 4.11895 -0.07816 0.00000 -0.09310 -0.09330 4.02566 R8 2.03404 0.02221 0.00000 0.01138 0.01138 2.04542 R9 2.03322 0.01846 0.00000 0.00939 0.00939 2.04260 R10 4.35684 -0.06821 0.00000 0.20301 0.20281 4.55965 R11 2.03155 0.01594 0.00000 0.00760 0.00760 2.03915 R12 2.03246 0.01975 0.00000 0.00948 0.00948 2.04194 R13 2.03018 0.01771 0.00000 0.00697 0.00697 2.03716 R14 2.82094 -0.03815 0.00000 -0.05888 -0.05922 2.76172 R15 2.03205 0.01626 0.00000 0.00995 0.00995 2.04200 R16 2.03474 0.02043 0.00000 0.01201 0.01201 2.04675 A1 2.17032 -0.00401 0.00000 -0.01287 -0.01327 2.15704 A2 2.18402 -0.01126 0.00000 -0.01412 -0.01451 2.16951 A3 1.92826 0.01524 0.00000 0.02672 0.02750 1.95576 A4 2.07364 0.01123 0.00000 -0.00375 -0.00397 2.06967 A5 2.10409 -0.00195 0.00000 0.00316 0.00356 2.10766 A6 2.10418 -0.00934 0.00000 0.00001 -0.00024 2.10394 A7 2.00087 0.01843 0.00000 0.01558 0.01523 2.01610 A8 1.87525 -0.02420 0.00000 -0.00766 -0.00726 1.86799 A9 1.86625 0.01425 0.00000 0.03348 0.03311 1.89936 A10 1.91362 -0.00255 0.00000 -0.01923 -0.01939 1.89423 A11 1.91356 0.00230 0.00000 0.00831 0.00733 1.92089 A12 1.89090 -0.00976 0.00000 -0.03265 -0.03266 1.85823 A13 1.88385 0.00870 0.00000 0.04111 0.04028 1.92414 A14 1.94841 -0.00983 0.00000 -0.03910 -0.03913 1.90928 A15 1.96196 0.01130 0.00000 0.04094 0.03854 2.00050 A16 1.88668 -0.00757 0.00000 -0.01506 -0.01460 1.87208 A17 1.93285 0.00505 0.00000 0.02234 0.02012 1.95297 A18 1.84923 -0.00866 0.00000 -0.05360 -0.05301 1.79623 A19 2.01902 -0.00563 0.00000 -0.01168 -0.01136 2.00766 A20 1.81483 -0.01835 0.00000 -0.05921 -0.05832 1.75651 A21 1.78112 0.00639 0.00000 -0.01926 -0.01993 1.76119 A22 1.91560 0.00692 0.00000 0.02418 0.02214 1.93774 A23 1.91647 0.00465 0.00000 0.02877 0.02852 1.94499 A24 2.01561 0.00452 0.00000 0.03008 0.02844 2.04406 A25 1.74737 0.00214 0.00000 0.01276 0.01224 1.75961 A26 1.84178 -0.01585 0.00000 -0.04147 -0.04118 1.80060 A27 2.02111 -0.00349 0.00000 -0.01946 -0.01978 2.00132 A28 2.06375 0.00700 0.00000 0.01309 0.01321 2.07696 A29 1.89072 0.00252 0.00000 0.02071 0.02089 1.91161 A30 1.90137 0.00658 0.00000 0.01093 0.00974 1.91111 D1 0.10964 -0.00021 0.00000 0.01265 0.01251 0.12215 D2 -3.08580 -0.00195 0.00000 0.00022 0.00019 -3.08561 D3 -2.99687 0.00089 0.00000 0.02078 0.02047 -2.97640 D4 0.09088 -0.00086 0.00000 0.00834 0.00815 0.09903 D5 0.13117 -0.01018 0.00000 0.01440 0.01408 0.14524 D6 -2.00034 -0.00118 0.00000 0.03446 0.03438 -1.96596 D7 2.25600 0.01496 0.00000 0.05934 0.05956 2.31556 D8 -3.04585 -0.01110 0.00000 0.00624 0.00609 -3.03975 D9 1.10583 -0.00210 0.00000 0.02629 0.02639 1.13222 D10 -0.92102 0.01403 0.00000 0.05118 0.05157 -0.86944 D11 -2.97196 0.01095 0.00000 0.04513 0.04599 -2.92596 D12 -0.90087 0.00140 0.00000 0.02964 0.02951 -0.87136 D13 1.17449 -0.00875 0.00000 -0.03798 -0.03941 1.13508 D14 0.11484 0.00981 0.00000 0.03236 0.03332 0.14816 D15 2.18593 0.00026 0.00000 0.01688 0.01684 2.20276 D16 -2.02190 -0.00989 0.00000 -0.05075 -0.05209 -2.07399 D17 -1.56941 0.00753 0.00000 -0.02297 -0.02278 -1.59218 D18 2.56243 0.00506 0.00000 -0.02683 -0.02654 2.53589 D19 0.45821 0.01035 0.00000 0.00125 0.00092 0.45912 D20 2.52892 0.00226 0.00000 -0.02497 -0.02472 2.50420 D21 0.37758 -0.00021 0.00000 -0.02883 -0.02849 0.34909 D22 -1.72665 0.00508 0.00000 -0.00075 -0.00103 -1.72768 D23 0.44113 0.00681 0.00000 -0.00425 -0.00418 0.43695 D24 -1.71021 0.00434 0.00000 -0.00811 -0.00795 -1.71817 D25 2.46875 0.00963 0.00000 0.01997 0.01951 2.48825 D26 2.36044 0.00796 0.00000 -0.00661 -0.00658 2.35386 D27 -1.82113 0.00047 0.00000 -0.02477 -0.02461 -1.84574 D28 0.28088 0.00087 0.00000 -0.02289 -0.02237 0.25851 D29 -1.85335 0.00808 0.00000 0.01132 0.01099 -1.84236 D30 0.24827 0.00060 0.00000 -0.00684 -0.00705 0.24122 D31 2.35027 0.00100 0.00000 -0.00496 -0.00481 2.34547 D32 0.21923 0.00557 0.00000 0.00139 0.00068 0.21991 D33 2.32085 -0.00192 0.00000 -0.01677 -0.01735 2.30350 D34 -1.86033 -0.00151 0.00000 -0.01489 -0.01511 -1.87544 D35 0.57685 0.01619 0.00000 0.02674 0.02658 0.60344 D36 2.56409 0.00139 0.00000 -0.00947 -0.00969 2.55441 D37 -1.54650 0.01803 0.00000 0.03383 0.03393 -1.51258 D38 -1.57376 0.01685 0.00000 0.03727 0.03762 -1.53614 D39 0.41348 0.00205 0.00000 0.00106 0.00135 0.41483 D40 2.58607 0.01869 0.00000 0.04436 0.04497 2.63103 D41 2.53254 0.00019 0.00000 -0.04232 -0.04316 2.48938 D42 -1.76341 -0.01461 0.00000 -0.07853 -0.07943 -1.84284 D43 0.40918 0.00203 0.00000 -0.03523 -0.03582 0.37337 Item Value Threshold Converged? Maximum Force 0.078157 0.000450 NO RMS Force 0.017719 0.000300 NO Maximum Displacement 0.136041 0.001800 NO RMS Displacement 0.039784 0.001200 NO Predicted change in Energy=-1.821852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.580978 0.763872 0.301922 2 1 0 -4.614195 0.505330 0.476874 3 6 0 -3.128179 2.053163 0.205749 4 1 0 -3.815028 2.860747 0.423192 5 6 0 -2.500873 -0.203099 0.198302 6 1 0 -2.805537 -1.240386 0.168262 7 6 0 -1.696331 2.338380 -0.108279 8 1 0 -1.475377 3.381659 0.068041 9 6 0 -0.281671 1.048700 1.360519 10 1 0 0.548734 0.554071 0.877447 11 1 0 0.063869 1.818899 2.030980 12 6 0 -1.241883 0.083978 1.892600 13 1 0 -0.906185 -0.917128 2.122253 14 1 0 -1.737808 0.506395 2.757883 15 1 0 -1.379247 2.020097 -1.089373 16 1 0 -1.902611 0.033468 -0.672147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079347 0.000000 3 C 1.369871 2.162762 0.000000 4 H 2.113378 2.487878 1.082236 0.000000 5 C 1.453409 2.246242 2.341856 3.341367 0.000000 6 H 2.153190 2.532590 3.309527 4.231235 1.081521 7 C 2.489826 3.495198 1.493370 2.245931 2.683355 8 H 3.367650 4.276984 2.124999 2.423108 3.730831 9 C 3.476663 4.454980 3.231880 4.080038 2.800466 10 H 4.174898 5.178675 4.027176 4.956765 3.214755 11 H 4.169848 5.101469 3.684497 4.326231 3.745008 12 C 2.909274 3.681617 3.206441 4.060871 2.130285 13 H 3.646078 4.298837 4.175269 5.061671 2.598933 14 H 3.081447 3.671049 3.292265 3.912620 2.763531 15 H 2.891612 3.900325 2.176511 2.987905 2.803347 16 H 2.073455 2.982548 2.520296 3.584775 1.082388 6 7 8 9 10 6 H 0.000000 7 C 3.756911 0.000000 8 H 4.810683 1.080898 0.000000 9 C 3.609889 2.412862 2.922008 0.000000 10 H 3.869646 3.032446 3.570353 1.080550 0.000000 11 H 4.589383 2.818615 2.943574 1.078017 1.779191 12 C 2.678115 3.048338 3.776008 1.461440 2.111358 13 H 2.744106 4.024665 4.798264 2.198803 2.414696 14 H 3.301125 3.401878 3.946044 2.089750 2.960842 15 H 3.774480 1.079070 1.789609 2.854865 3.120052 16 H 1.773208 2.381831 3.455546 2.791035 2.946416 11 12 13 14 15 11 H 0.000000 12 C 2.175795 0.000000 13 H 2.904337 1.080577 0.000000 14 H 2.344588 1.083093 1.766929 0.000000 15 H 3.443787 3.558031 4.377855 4.149848 0.000000 16 H 3.789684 2.648970 3.115312 3.466399 2.096350 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 1.387639 -0.820263 -0.206744 2 1 0 2.073446 -1.519312 -0.660604 3 6 0 1.454511 0.535446 -0.391482 4 1 0 2.159848 0.925426 -1.113735 5 6 0 0.255827 -1.203171 0.620771 6 1 0 0.204812 -2.250822 0.884425 7 6 0 0.516363 1.450962 0.323964 8 1 0 0.567464 2.444218 -0.099322 9 6 0 -1.746504 0.664984 0.034871 10 1 0 -2.346463 0.658257 0.933532 11 1 0 -2.119086 1.387146 -0.673496 12 6 0 -1.507812 -0.689892 -0.458226 13 1 0 -2.199088 -1.475180 -0.187843 14 1 0 -1.388870 -0.667721 -1.534540 15 1 0 0.631877 1.464260 1.396751 16 1 0 0.255922 -0.594657 1.515910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6666626 3.0749681 2.1964334 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9388015055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 0.001382 0.001976 0.038292 Ang= 4.40 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) = 0.203511628193 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0096 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 0.049829264 0.002538847 0.001189092 2 1 -0.007429441 -0.004706923 0.005923702 3 6 0.050015253 -0.005026077 -0.006359746 4 1 -0.001082994 0.013212613 0.003067027 5 6 -0.020822079 0.007348513 0.033310316 6 1 0.000984256 -0.016066040 0.013074036 7 6 -0.051570524 -0.017298812 0.036779133 8 1 0.014051401 0.010652878 0.010697003 9 6 -0.056631563 -0.023679529 -0.004986373 10 1 0.007328205 0.002975606 -0.025237792 11 1 -0.006810097 0.022028981 0.000560037 12 6 0.006728428 0.038353897 -0.052101194 13 1 -0.000272615 -0.017044711 -0.013209807 14 1 -0.025916497 0.002968686 0.003867147 15 1 0.013918682 -0.016646409 -0.004054780 16 1 0.027680322 0.000388479 -0.002517801 ------------------------------------------------------------------- Cartesian Forces: Max 0.056631563 RMS 0.022265037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064190567 RMS 0.014549060 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06217 -0.00098 0.00020 0.00623 0.01054 Eigenvalues --- 0.01444 0.01512 0.02134 0.02476 0.02844 Eigenvalues --- 0.03416 0.03585 0.03715 0.03800 0.03984 Eigenvalues --- 0.04484 0.04688 0.05205 0.05422 0.05854 Eigenvalues --- 0.06663 0.06821 0.07492 0.09525 0.10014 Eigenvalues --- 0.10772 0.13968 0.16541 0.21239 0.32181 Eigenvalues --- 0.37685 0.38534 0.38734 0.38769 0.38890 Eigenvalues --- 0.40257 0.41161 0.42277 0.42345 0.43853 Eigenvalues --- 0.44851 0.72208 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D16 D13 1 0.73555 0.45256 -0.18707 -0.14186 -0.12284 R14 D41 D7 A18 D10 1 -0.11912 -0.11007 0.10949 -0.09182 0.09124 RFO step: Lambda0=2.218162702D-02 Lambda=-8.47293917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.04561838 RMS(Int)= 0.00103776 Iteration 2 RMS(Cart)= 0.00098177 RMS(Int)= 0.00066248 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00066248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03967 0.00920 0.00000 0.00814 0.00814 2.04781 R2 2.58868 0.00129 0.00000 0.01247 0.01295 2.60163 R3 2.74654 -0.02267 0.00000 -0.02978 -0.02958 2.71697 R4 2.04513 0.01116 0.00000 0.00926 0.00926 2.05439 R5 2.82206 -0.05702 0.00000 -0.05825 -0.05803 2.76403 R6 2.04378 0.01477 0.00000 0.01080 0.01080 2.05457 R7 4.02566 -0.06419 0.00000 -0.17333 -0.17360 3.85206 R8 2.04542 0.01741 0.00000 0.01143 0.01143 2.05685 R9 2.04260 0.01490 0.00000 0.00762 0.00762 2.05022 R10 4.55965 -0.05502 0.00000 0.17607 0.17598 4.73563 R11 2.03915 0.01269 0.00000 0.00530 0.00530 2.04445 R12 2.04194 0.01555 0.00000 0.00863 0.00863 2.05057 R13 2.03716 0.01390 0.00000 0.00594 0.00594 2.04309 R14 2.76172 -0.03014 0.00000 -0.04628 -0.04664 2.71508 R15 2.04200 0.01290 0.00000 0.01041 0.01041 2.05240 R16 2.04675 0.01611 0.00000 0.01156 0.01156 2.05831 A1 2.15704 -0.00367 0.00000 -0.01245 -0.01277 2.14428 A2 2.16951 -0.00940 0.00000 -0.01442 -0.01472 2.15479 A3 1.95576 0.01301 0.00000 0.02667 0.02728 1.98305 A4 2.06967 0.00810 0.00000 0.00171 0.00146 2.07113 A5 2.10766 -0.00091 0.00000 -0.00038 0.00011 2.10777 A6 2.10394 -0.00729 0.00000 -0.00205 -0.00234 2.10160 A7 2.01610 0.01510 0.00000 0.01178 0.01162 2.02773 A8 1.86799 -0.02027 0.00000 0.00122 0.00155 1.86954 A9 1.89936 0.01204 0.00000 0.03022 0.03001 1.92937 A10 1.89423 -0.00249 0.00000 -0.02295 -0.02314 1.87109 A11 1.92089 0.00181 0.00000 0.00307 0.00222 1.92311 A12 1.85823 -0.00887 0.00000 -0.02740 -0.02751 1.83072 A13 1.92414 0.00810 0.00000 0.03160 0.03061 1.95475 A14 1.90928 -0.01008 0.00000 -0.04987 -0.04963 1.85965 A15 2.00050 0.01073 0.00000 0.03842 0.03525 2.03574 A16 1.87208 -0.00599 0.00000 -0.00200 -0.00161 1.87047 A17 1.95297 0.00335 0.00000 0.02540 0.02368 1.97665 A18 1.79623 -0.00908 0.00000 -0.05508 -0.05441 1.74182 A19 2.00766 -0.00565 0.00000 -0.01401 -0.01364 1.99402 A20 1.75651 -0.01691 0.00000 -0.05821 -0.05740 1.69911 A21 1.76119 0.00534 0.00000 -0.01927 -0.01971 1.74148 A22 1.93774 0.00542 0.00000 0.02303 0.02096 1.95870 A23 1.94499 0.00462 0.00000 0.02531 0.02485 1.96984 A24 2.04406 0.00434 0.00000 0.02903 0.02729 2.07135 A25 1.75961 0.00279 0.00000 0.02518 0.02464 1.78425 A26 1.80060 -0.01468 0.00000 -0.03329 -0.03321 1.76739 A27 2.00132 -0.00439 0.00000 -0.03055 -0.03089 1.97043 A28 2.07696 0.00609 0.00000 0.00727 0.00769 2.08465 A29 1.91161 0.00277 0.00000 0.01887 0.01926 1.93087 A30 1.91111 0.00550 0.00000 0.00671 0.00553 1.91664 D1 0.12215 -0.00011 0.00000 0.01428 0.01413 0.13628 D2 -3.08561 -0.00201 0.00000 0.00197 0.00194 -3.08367 D3 -2.97640 0.00134 0.00000 0.01953 0.01919 -2.95721 D4 0.09903 -0.00056 0.00000 0.00723 0.00700 0.10603 D5 0.14524 -0.00887 0.00000 0.01807 0.01785 0.16310 D6 -1.96596 -0.00039 0.00000 0.03899 0.03895 -1.92702 D7 2.31556 0.01447 0.00000 0.05539 0.05546 2.37102 D8 -3.03975 -0.01016 0.00000 0.01284 0.01283 -3.02693 D9 1.13222 -0.00168 0.00000 0.03376 0.03392 1.16614 D10 -0.86944 0.01318 0.00000 0.05016 0.05043 -0.81901 D11 -2.92596 0.01014 0.00000 0.04738 0.04802 -2.87794 D12 -0.87136 0.00156 0.00000 0.03363 0.03345 -0.83790 D13 1.13508 -0.01011 0.00000 -0.04570 -0.04707 1.08801 D14 0.14816 0.00879 0.00000 0.03498 0.03577 0.18393 D15 2.20276 0.00021 0.00000 0.02123 0.02120 2.22397 D16 -2.07399 -0.01146 0.00000 -0.05809 -0.05932 -2.13331 D17 -1.59218 0.00609 0.00000 -0.01936 -0.01909 -1.61127 D18 2.53589 0.00391 0.00000 -0.02480 -0.02433 2.51156 D19 0.45912 0.00911 0.00000 0.00476 0.00438 0.46351 D20 2.50420 0.00191 0.00000 -0.02044 -0.02012 2.48408 D21 0.34909 -0.00027 0.00000 -0.02588 -0.02537 0.32371 D22 -1.72768 0.00493 0.00000 0.00368 0.00335 -1.72433 D23 0.43695 0.00588 0.00000 0.00266 0.00268 0.43963 D24 -1.71817 0.00370 0.00000 -0.00278 -0.00257 -1.72074 D25 2.48825 0.00890 0.00000 0.02679 0.02615 2.51440 D26 2.35386 0.00701 0.00000 0.00642 0.00673 2.36059 D27 -1.84574 -0.00003 0.00000 -0.00994 -0.00949 -1.85524 D28 0.25851 0.00073 0.00000 -0.00473 -0.00397 0.25454 D29 -1.84236 0.00761 0.00000 0.01532 0.01512 -1.82725 D30 0.24122 0.00058 0.00000 -0.00104 -0.00111 0.24011 D31 2.34547 0.00134 0.00000 0.00417 0.00442 2.34988 D32 0.21991 0.00453 0.00000 0.01701 0.01599 0.23590 D33 2.30350 -0.00251 0.00000 0.00065 -0.00024 2.30326 D34 -1.87544 -0.00175 0.00000 0.00586 0.00529 -1.87015 D35 0.60344 0.01384 0.00000 0.01566 0.01568 0.61911 D36 2.55441 0.00041 0.00000 -0.00490 -0.00495 2.54945 D37 -1.51258 0.01619 0.00000 0.02910 0.02918 -1.48339 D38 -1.53614 0.01513 0.00000 0.03136 0.03177 -1.50437 D39 0.41483 0.00170 0.00000 0.01079 0.01114 0.42597 D40 2.63103 0.01748 0.00000 0.04479 0.04528 2.67631 D41 2.48938 -0.00134 0.00000 -0.05404 -0.05475 2.43463 D42 -1.84284 -0.01478 0.00000 -0.07461 -0.07538 -1.91821 D43 0.37337 0.00101 0.00000 -0.04061 -0.04124 0.33213 Item Value Threshold Converged? Maximum Force 0.064191 0.000450 NO RMS Force 0.014549 0.000300 NO Maximum Displacement 0.137582 0.001800 NO RMS Displacement 0.045967 0.001200 NO Predicted change in Energy=-1.859581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.534358 0.765338 0.330286 2 1 0 -4.563146 0.492794 0.534299 3 6 0 -3.119349 2.071591 0.200519 4 1 0 -3.822295 2.867662 0.432899 5 6 0 -2.465446 -0.191174 0.232003 6 1 0 -2.758406 -1.238094 0.217525 7 6 0 -1.733483 2.385411 -0.146278 8 1 0 -1.493056 3.426395 0.042463 9 6 0 -0.288995 1.006305 1.367493 10 1 0 0.541439 0.518057 0.868029 11 1 0 0.037574 1.807974 2.015247 12 6 0 -1.268370 0.077511 1.859877 13 1 0 -0.972875 -0.944808 2.076967 14 1 0 -1.800519 0.497044 2.712630 15 1 0 -1.382211 2.033317 -1.107056 16 1 0 -1.829806 0.032824 -0.622678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083654 0.000000 3 C 1.376723 2.165308 0.000000 4 H 2.124430 2.489808 1.087135 0.000000 5 C 1.437758 2.227002 2.355565 3.352294 0.000000 6 H 2.151408 2.520595 3.329352 4.246820 1.087234 7 C 2.468785 3.471624 1.462661 2.220619 2.705116 8 H 3.366152 4.274736 2.122571 2.426927 3.750770 9 C 3.415588 4.384777 3.241538 4.101503 2.731342 10 H 4.118548 5.115545 4.032420 4.975154 3.154187 11 H 4.084713 5.008945 3.650876 4.304109 3.666286 12 C 2.819123 3.575635 3.186840 4.042740 2.038420 13 H 3.540718 4.163720 4.150550 5.035582 2.489904 14 H 2.958673 3.518132 3.244875 3.860646 2.658812 15 H 2.881919 3.896871 2.174596 3.003598 2.813332 16 H 2.085717 3.003550 2.548950 3.622232 1.088436 6 7 8 9 10 6 H 0.000000 7 C 3.783200 0.000000 8 H 4.836240 1.084932 0.000000 9 C 3.529553 2.505988 3.010366 0.000000 10 H 3.794233 3.113053 3.644059 1.085114 0.000000 11 H 4.508640 2.853465 2.975566 1.081159 1.798298 12 C 2.578439 3.093119 3.816871 1.436759 2.110273 13 H 2.594545 4.075745 4.849455 2.185838 2.427891 14 H 3.186503 3.426920 3.975604 2.086491 2.981235 15 H 3.788213 1.081876 1.809516 2.893660 3.146014 16 H 1.784229 2.402270 3.474499 2.698620 2.842616 11 12 13 14 15 11 H 0.000000 12 C 2.173506 0.000000 13 H 2.933023 1.086085 0.000000 14 H 2.362936 1.089210 1.779887 0.000000 15 H 3.437345 3.555395 4.378902 4.138251 0.000000 16 H 3.687399 2.545642 2.996361 3.367587 2.106404 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 1.263088 -0.924049 -0.188145 2 1 0 1.867406 -1.699472 -0.644024 3 6 0 1.503143 0.418282 -0.377585 4 1 0 2.249425 0.716372 -1.109752 5 6 0 0.102584 -1.193764 0.616611 6 1 0 -0.063577 -2.234083 0.885321 7 6 0 0.703393 1.426744 0.317240 8 1 0 0.824132 2.412647 -0.119214 9 6 0 -1.695700 0.770733 0.010676 10 1 0 -2.294186 0.835085 0.913531 11 1 0 -1.957135 1.534450 -0.708555 12 6 0 -1.522667 -0.579354 -0.449324 13 1 0 -2.253743 -1.334448 -0.175571 14 1 0 -1.356068 -0.599735 -1.525525 15 1 0 0.757175 1.428473 1.397778 16 1 0 0.103529 -0.570845 1.509172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6908057 3.1311010 2.2204798 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4079683188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999022 0.005451 0.005191 0.043577 Ang= 5.07 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) = 0.185119622343 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0087 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 0.037198235 0.004464119 -0.000990789 2 1 -0.005339699 -0.003316474 0.006105567 3 6 0.042407885 -0.003590528 -0.006390348 4 1 -0.000652613 0.009796037 0.003868284 5 6 -0.015182454 0.002069700 0.024847238 6 1 0.000622394 -0.012024016 0.011288952 7 6 -0.046831106 -0.011781773 0.028346699 8 1 0.012310752 0.007564591 0.007853701 9 6 -0.038848280 -0.018595327 -0.002393724 10 1 0.005092646 0.004498577 -0.021475516 11 1 -0.007137830 0.018992255 -0.002109008 12 6 0.002708517 0.029074147 -0.037554894 13 1 -0.000583347 -0.013710720 -0.012019670 14 1 -0.021715879 0.001705267 0.001382382 15 1 0.013456703 -0.015208721 -0.000381551 16 1 0.022494078 0.000062869 -0.000377322 ------------------------------------------------------------------- Cartesian Forces: Max 0.046831106 RMS 0.017530035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052164086 RMS 0.011810708 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06192 -0.00087 0.00019 0.00624 0.01054 Eigenvalues --- 0.01438 0.01532 0.02130 0.02469 0.02837 Eigenvalues --- 0.03409 0.03585 0.03708 0.03789 0.03990 Eigenvalues --- 0.04474 0.04771 0.05223 0.05467 0.05793 Eigenvalues --- 0.06646 0.06800 0.07603 0.09503 0.10007 Eigenvalues --- 0.10700 0.13811 0.16558 0.21064 0.32528 Eigenvalues --- 0.37695 0.38534 0.38734 0.38769 0.38891 Eigenvalues --- 0.40255 0.41162 0.42271 0.42345 0.43896 Eigenvalues --- 0.44845 0.72120 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D16 D13 1 0.73609 0.45948 -0.18467 -0.14869 -0.13411 D41 R14 D7 A18 D43 1 -0.11438 -0.10671 0.10426 -0.09363 -0.09332 RFO step: Lambda0=1.517301281D-02 Lambda=-6.58259173D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.04475040 RMS(Int)= 0.00109360 Iteration 2 RMS(Cart)= 0.00103938 RMS(Int)= 0.00072087 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00072087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04781 0.00705 0.00000 0.00681 0.00681 2.05462 R2 2.60163 0.00107 0.00000 0.01177 0.01226 2.61389 R3 2.71697 -0.01578 0.00000 -0.01834 -0.01807 2.69890 R4 2.05439 0.00842 0.00000 0.00889 0.00889 2.06327 R5 2.76403 -0.04688 0.00000 -0.06819 -0.06801 2.69602 R6 2.05457 0.01126 0.00000 0.00999 0.00999 2.06457 R7 3.85206 -0.05216 0.00000 -0.18110 -0.18130 3.67076 R8 2.05685 0.01345 0.00000 0.01093 0.01093 2.06778 R9 2.05022 0.01135 0.00000 0.00673 0.00673 2.05696 R10 4.73563 -0.04424 0.00000 0.17456 0.17440 4.91003 R11 2.04445 0.00966 0.00000 0.00458 0.00458 2.04903 R12 2.05057 0.01176 0.00000 0.00625 0.00625 2.05682 R13 2.04309 0.01066 0.00000 0.00423 0.00423 2.04732 R14 2.71508 -0.01922 0.00000 -0.02480 -0.02515 2.68993 R15 2.05240 0.01034 0.00000 0.01085 0.01085 2.06325 R16 2.05831 0.01235 0.00000 0.01018 0.01018 2.06849 A1 2.14428 -0.00314 0.00000 -0.01136 -0.01164 2.13264 A2 2.15479 -0.00720 0.00000 -0.01307 -0.01334 2.14145 A3 1.98305 0.01028 0.00000 0.02416 0.02471 2.00776 A4 2.07113 0.00534 0.00000 -0.00399 -0.00413 2.06700 A5 2.10777 0.00065 0.00000 0.00689 0.00721 2.11498 A6 2.10160 -0.00608 0.00000 -0.00339 -0.00358 2.09802 A7 2.02773 0.01225 0.00000 0.00825 0.00809 2.03581 A8 1.86954 -0.01691 0.00000 -0.00316 -0.00283 1.86671 A9 1.92937 0.00933 0.00000 0.02205 0.02182 1.95119 A10 1.87109 -0.00215 0.00000 -0.02044 -0.02065 1.85043 A11 1.92311 0.00116 0.00000 0.00027 -0.00007 1.92304 A12 1.83072 -0.00680 0.00000 -0.01088 -0.01088 1.81984 A13 1.95475 0.00646 0.00000 0.03166 0.03055 1.98530 A14 1.85965 -0.00804 0.00000 -0.05103 -0.05066 1.80899 A15 2.03574 0.00889 0.00000 0.03849 0.03451 2.07025 A16 1.87047 -0.00490 0.00000 0.00251 0.00295 1.87342 A17 1.97665 0.00214 0.00000 0.02120 0.01921 1.99586 A18 1.74182 -0.00902 0.00000 -0.06538 -0.06448 1.67734 A19 1.99402 -0.00495 0.00000 -0.01127 -0.01081 1.98321 A20 1.69911 -0.01485 0.00000 -0.05655 -0.05570 1.64341 A21 1.74148 0.00363 0.00000 -0.02485 -0.02535 1.71613 A22 1.95870 0.00379 0.00000 0.02346 0.02158 1.98027 A23 1.96984 0.00448 0.00000 0.02276 0.02223 1.99207 A24 2.07135 0.00390 0.00000 0.02459 0.02247 2.09382 A25 1.78425 0.00198 0.00000 0.02703 0.02663 1.81087 A26 1.76739 -0.01238 0.00000 -0.01861 -0.01852 1.74887 A27 1.97043 -0.00415 0.00000 -0.03311 -0.03335 1.93709 A28 2.08465 0.00531 0.00000 -0.00024 0.00009 2.08474 A29 1.93087 0.00281 0.00000 0.01515 0.01551 1.94638 A30 1.91664 0.00408 0.00000 0.00365 0.00297 1.91961 D1 0.13628 -0.00016 0.00000 0.01148 0.01135 0.14764 D2 -3.08367 -0.00183 0.00000 0.00413 0.00418 -3.07949 D3 -2.95721 0.00135 0.00000 0.01778 0.01741 -2.93980 D4 0.10603 -0.00032 0.00000 0.01042 0.01023 0.11626 D5 0.16310 -0.00718 0.00000 0.01823 0.01811 0.18121 D6 -1.92702 0.00034 0.00000 0.04155 0.04158 -1.88544 D7 2.37102 0.01290 0.00000 0.04505 0.04505 2.41606 D8 -3.02693 -0.00857 0.00000 0.01196 0.01208 -3.01484 D9 1.16614 -0.00105 0.00000 0.03528 0.03555 1.20169 D10 -0.81901 0.01151 0.00000 0.03878 0.03902 -0.77999 D11 -2.87794 0.00846 0.00000 0.03534 0.03596 -2.84198 D12 -0.83790 0.00118 0.00000 0.02460 0.02443 -0.81348 D13 1.08801 -0.01061 0.00000 -0.06917 -0.07064 1.01737 D14 0.18393 0.00728 0.00000 0.02784 0.02864 0.21257 D15 2.22397 -0.00001 0.00000 0.01710 0.01711 2.24108 D16 -2.13331 -0.01180 0.00000 -0.07667 -0.07795 -2.21126 D17 -1.61127 0.00542 0.00000 -0.01573 -0.01540 -1.62666 D18 2.51156 0.00373 0.00000 -0.01853 -0.01819 2.49337 D19 0.46351 0.00796 0.00000 0.00261 0.00236 0.46587 D20 2.48408 0.00206 0.00000 -0.01158 -0.01133 2.47275 D21 0.32371 0.00037 0.00000 -0.01437 -0.01412 0.30959 D22 -1.72433 0.00459 0.00000 0.00676 0.00643 -1.71790 D23 0.43963 0.00501 0.00000 0.00274 0.00294 0.44256 D24 -1.72074 0.00332 0.00000 -0.00006 0.00014 -1.72060 D25 2.51440 0.00754 0.00000 0.02108 0.02069 2.53509 D26 2.36059 0.00618 0.00000 0.01211 0.01264 2.37323 D27 -1.85524 0.00001 0.00000 0.00209 0.00258 -1.85265 D28 0.25454 0.00088 0.00000 0.00579 0.00672 0.26126 D29 -1.82725 0.00692 0.00000 0.02345 0.02324 -1.80400 D30 0.24011 0.00075 0.00000 0.01343 0.01319 0.25330 D31 2.34988 0.00162 0.00000 0.01714 0.01732 2.36721 D32 0.23590 0.00352 0.00000 0.01885 0.01776 0.25366 D33 2.30326 -0.00265 0.00000 0.00883 0.00770 2.31096 D34 -1.87015 -0.00178 0.00000 0.01254 0.01184 -1.85831 D35 0.61911 0.01182 0.00000 0.01327 0.01327 0.63239 D36 2.54945 0.00029 0.00000 0.00875 0.00876 2.55821 D37 -1.48339 0.01423 0.00000 0.02954 0.02958 -1.45381 D38 -1.50437 0.01340 0.00000 0.03099 0.03136 -1.47301 D39 0.42597 0.00187 0.00000 0.02647 0.02685 0.45282 D40 2.67631 0.01581 0.00000 0.04726 0.04767 2.72398 D41 2.43463 -0.00231 0.00000 -0.06094 -0.06160 2.37303 D42 -1.91821 -0.01384 0.00000 -0.06546 -0.06612 -1.98433 D43 0.33213 0.00009 0.00000 -0.04467 -0.04529 0.28683 Item Value Threshold Converged? Maximum Force 0.052164 0.000450 NO RMS Force 0.011811 0.000300 NO Maximum Displacement 0.131029 0.001800 NO RMS Displacement 0.045060 0.001200 NO Predicted change in Energy=-1.545056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.487009 0.770139 0.359743 2 1 0 -4.510517 0.488508 0.594786 3 6 0 -3.104252 2.089542 0.198665 4 1 0 -3.822019 2.873279 0.449012 5 6 0 -2.427474 -0.182645 0.263170 6 1 0 -2.714885 -1.236685 0.263576 7 6 0 -1.772716 2.430985 -0.183199 8 1 0 -1.515141 3.471264 0.007309 9 6 0 -0.294141 0.969271 1.375082 10 1 0 0.538668 0.490582 0.863275 11 1 0 0.005235 1.800647 2.001930 12 6 0 -1.298276 0.065765 1.824081 13 1 0 -1.031041 -0.971325 2.036484 14 1 0 -1.869856 0.483336 2.658988 15 1 0 -1.382550 2.037171 -1.115075 16 1 0 -1.767328 0.028312 -0.583603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087259 0.000000 3 C 1.383211 2.167442 0.000000 4 H 2.131525 2.486446 1.091837 0.000000 5 C 1.428194 2.213479 2.371713 3.364219 0.000000 6 H 2.152386 2.512028 3.349568 4.260509 1.092522 7 C 2.447855 3.445873 1.426672 2.189740 2.731120 8 H 3.362819 4.267816 2.114485 2.423711 3.774767 9 C 3.356333 4.314838 3.245872 4.114460 2.667277 10 H 4.066665 5.056319 4.033515 4.986427 3.100218 11 H 3.994307 4.908542 3.606124 4.267314 3.588148 12 C 2.725983 3.465310 3.162151 4.017740 1.942483 13 H 3.446148 4.039351 4.128521 5.009052 2.390959 14 H 2.825592 3.351723 3.186976 3.795624 2.548414 15 H 2.865170 3.886664 2.166313 3.016032 2.814073 16 H 2.097024 3.020839 2.578367 3.658126 1.094221 6 7 8 9 10 6 H 0.000000 7 C 3.813016 0.000000 8 H 4.865166 1.088494 0.000000 9 C 3.458567 2.598275 3.101873 0.000000 10 H 3.732117 3.194177 3.719580 1.088420 0.000000 11 H 4.432416 2.886732 3.013473 1.083398 1.815862 12 C 2.477566 3.138237 3.865892 1.423450 2.116123 13 H 2.459461 4.129502 4.908004 2.178620 2.444908 14 H 3.067661 3.446854 4.010604 2.089839 3.004268 15 H 3.793933 1.084302 1.825910 2.919919 3.161785 16 H 1.793263 2.435814 3.502384 2.625286 2.761298 11 12 13 14 15 11 H 0.000000 12 C 2.177289 0.000000 13 H 2.959542 1.091826 0.000000 14 H 2.383905 1.094596 1.790855 0.000000 15 H 3.420177 3.540082 4.371147 4.110404 0.000000 16 H 3.601129 2.453233 2.899353 3.275967 2.113298 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 1.126256 -1.016437 -0.172603 2 1 0 1.637309 -1.858064 -0.633712 3 6 0 1.538588 0.290115 -0.362805 4 1 0 2.314631 0.487463 -1.105045 5 6 0 -0.056015 -1.168668 0.614035 6 1 0 -0.336864 -2.189405 0.883897 7 6 0 0.898913 1.372178 0.311988 8 1 0 1.102913 2.346023 -0.129405 9 6 0 -1.632767 0.888353 -0.015953 10 1 0 -2.224504 1.030146 0.886489 11 1 0 -1.768743 1.674547 -0.748865 12 6 0 -1.530607 -0.467240 -0.438019 13 1 0 -2.316242 -1.174852 -0.165720 14 1 0 -1.317075 -0.539260 -1.509167 15 1 0 0.877578 1.368225 1.396073 16 1 0 -0.035218 -0.534624 1.505593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7405623 3.1736292 2.2434424 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9012593145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998884 0.005780 0.005036 0.046600 Ang= 5.41 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) = 0.169937631817 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0080 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 0.026469451 0.004035679 -0.003125914 2 1 -0.003541044 -0.002170915 0.005927801 3 6 0.026208414 -0.004460014 -0.003261803 4 1 -0.000488646 0.007044420 0.004618403 5 6 -0.009524604 -0.000407889 0.020232826 6 1 -0.000291316 -0.008741245 0.009021151 7 6 -0.032270827 -0.004852786 0.018370934 8 1 0.010578533 0.005473878 0.004980568 9 6 -0.026298886 -0.016253468 0.000979238 10 1 0.003350532 0.005386596 -0.017761803 11 1 -0.007065382 0.015816083 -0.003827310 12 6 -0.000656719 0.022697688 -0.028934944 13 1 0.000191869 -0.010602440 -0.010031374 14 1 -0.017233724 0.000864132 -0.000010493 15 1 0.013143463 -0.013513465 0.002479472 16 1 0.017428885 -0.000316254 0.000343247 ------------------------------------------------------------------- Cartesian Forces: Max 0.032270827 RMS 0.012870596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041876141 RMS 0.009055731 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05925 -0.00960 0.00044 0.00622 0.01054 Eigenvalues --- 0.01442 0.01525 0.02117 0.02460 0.02817 Eigenvalues --- 0.03394 0.03573 0.03650 0.03787 0.03939 Eigenvalues --- 0.04469 0.04696 0.05151 0.05448 0.05823 Eigenvalues --- 0.06628 0.06766 0.07548 0.09634 0.10065 Eigenvalues --- 0.10608 0.14228 0.16499 0.21799 0.32554 Eigenvalues --- 0.37684 0.38533 0.38734 0.38769 0.38890 Eigenvalues --- 0.40249 0.41161 0.42268 0.42345 0.43881 Eigenvalues --- 0.44834 0.72014 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D16 D13 1 0.73844 0.46281 -0.18377 -0.15206 -0.13932 D41 R14 D43 D7 A18 1 -0.11815 -0.10422 -0.10091 0.09961 -0.09041 RFO step: Lambda0=1.193098747D-02 Lambda=-4.60101774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.04649022 RMS(Int)= 0.00138629 Iteration 2 RMS(Cart)= 0.00121820 RMS(Int)= 0.00093921 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00093921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05462 0.00518 0.00000 0.00642 0.00642 2.06105 R2 2.61389 0.00123 0.00000 0.00905 0.00957 2.62346 R3 2.69890 -0.01070 0.00000 -0.01205 -0.01181 2.68708 R4 2.06327 0.00644 0.00000 0.00708 0.00708 2.07035 R5 2.69602 -0.02780 0.00000 -0.00659 -0.00636 2.68966 R6 2.06457 0.00851 0.00000 0.01036 0.01036 2.07493 R7 3.67076 -0.04188 0.00000 -0.18683 -0.18722 3.48354 R8 2.06778 0.01019 0.00000 0.01075 0.01075 2.07853 R9 2.05696 0.00861 0.00000 0.00398 0.00398 2.06093 R10 4.91003 -0.03486 0.00000 0.16815 0.16810 5.07813 R11 2.04903 0.00751 0.00000 0.00265 0.00265 2.05169 R12 2.05682 0.00855 0.00000 0.00446 0.00446 2.06128 R13 2.04732 0.00797 0.00000 0.00346 0.00346 2.05079 R14 2.68993 -0.01290 0.00000 -0.02030 -0.02069 2.66924 R15 2.06325 0.00817 0.00000 0.01252 0.01252 2.07577 R16 2.06849 0.00932 0.00000 0.00962 0.00962 2.07810 A1 2.13264 -0.00265 0.00000 -0.01231 -0.01253 2.12011 A2 2.14145 -0.00545 0.00000 -0.01409 -0.01428 2.12717 A3 2.00776 0.00802 0.00000 0.02569 0.02604 2.03379 A4 2.06700 0.00321 0.00000 0.00042 0.00034 2.06734 A5 2.11498 0.00110 0.00000 0.00528 0.00547 2.12045 A6 2.09802 -0.00442 0.00000 -0.00667 -0.00682 2.09120 A7 2.03581 0.00892 0.00000 0.00215 0.00208 2.03789 A8 1.86671 -0.01320 0.00000 -0.00481 -0.00474 1.86197 A9 1.95119 0.00709 0.00000 0.02070 0.02051 1.97170 A10 1.85043 -0.00136 0.00000 -0.01714 -0.01726 1.83317 A11 1.92304 0.00076 0.00000 0.00149 0.00130 1.92434 A12 1.81984 -0.00506 0.00000 -0.00620 -0.00616 1.81368 A13 1.98530 0.00535 0.00000 0.02652 0.02541 2.01071 A14 1.80899 -0.00769 0.00000 -0.05887 -0.05822 1.75077 A15 2.07025 0.00729 0.00000 0.03391 0.02820 2.09846 A16 1.87342 -0.00310 0.00000 0.01605 0.01629 1.88971 A17 1.99586 0.00078 0.00000 0.02596 0.02417 2.02003 A18 1.67734 -0.00841 0.00000 -0.08009 -0.07908 1.59826 A19 1.98321 -0.00463 0.00000 -0.02027 -0.01978 1.96343 A20 1.64341 -0.01275 0.00000 -0.06866 -0.06774 1.57567 A21 1.71613 0.00319 0.00000 -0.02294 -0.02320 1.69294 A22 1.98027 0.00261 0.00000 0.02455 0.02165 2.00193 A23 1.99207 0.00382 0.00000 0.02623 0.02528 2.01735 A24 2.09382 0.00301 0.00000 0.02491 0.02195 2.11577 A25 1.81087 0.00246 0.00000 0.02913 0.02858 1.83945 A26 1.74887 -0.00999 0.00000 -0.01749 -0.01721 1.73166 A27 1.93709 -0.00401 0.00000 -0.03479 -0.03508 1.90201 A28 2.08474 0.00372 0.00000 -0.00827 -0.00786 2.07688 A29 1.94638 0.00243 0.00000 0.01970 0.02009 1.96648 A30 1.91961 0.00312 0.00000 0.00438 0.00374 1.92335 D1 0.14764 -0.00034 0.00000 0.00876 0.00854 0.15617 D2 -3.07949 -0.00196 0.00000 -0.00442 -0.00446 -3.08395 D3 -2.93980 0.00135 0.00000 0.02341 0.02293 -2.91687 D4 0.11626 -0.00027 0.00000 0.01023 0.00994 0.12620 D5 0.18121 -0.00528 0.00000 0.02644 0.02631 0.20752 D6 -1.88544 0.00065 0.00000 0.05056 0.05046 -1.83497 D7 2.41606 0.01059 0.00000 0.05018 0.05014 2.46620 D8 -3.01484 -0.00687 0.00000 0.01177 0.01192 -3.00293 D9 1.20169 -0.00094 0.00000 0.03589 0.03607 1.23777 D10 -0.77999 0.00900 0.00000 0.03551 0.03575 -0.74424 D11 -2.84198 0.00706 0.00000 0.02805 0.02841 -2.81357 D12 -0.81348 0.00126 0.00000 0.02425 0.02391 -0.78957 D13 1.01737 -0.01084 0.00000 -0.09595 -0.09737 0.92000 D14 0.21257 0.00579 0.00000 0.01500 0.01560 0.22817 D15 2.24108 -0.00001 0.00000 0.01120 0.01110 2.25217 D16 -2.21126 -0.01211 0.00000 -0.10900 -0.11018 -2.32144 D17 -1.62666 0.00421 0.00000 -0.02271 -0.02224 -1.64890 D18 2.49337 0.00334 0.00000 -0.01747 -0.01708 2.47628 D19 0.46587 0.00651 0.00000 0.00010 -0.00013 0.46573 D20 2.47275 0.00185 0.00000 -0.01270 -0.01239 2.46036 D21 0.30959 0.00098 0.00000 -0.00745 -0.00724 0.30235 D22 -1.71790 0.00415 0.00000 0.01011 0.00971 -1.70820 D23 0.44256 0.00382 0.00000 -0.00431 -0.00401 0.43855 D24 -1.72060 0.00296 0.00000 0.00094 0.00114 -1.71946 D25 2.53509 0.00612 0.00000 0.01850 0.01809 2.55318 D26 2.37323 0.00535 0.00000 0.01388 0.01468 2.38791 D27 -1.85265 0.00006 0.00000 -0.00121 -0.00019 -1.85285 D28 0.26126 0.00096 0.00000 0.00559 0.00693 0.26819 D29 -1.80400 0.00613 0.00000 0.02196 0.02160 -1.78241 D30 0.25330 0.00084 0.00000 0.00686 0.00672 0.26002 D31 2.36721 0.00174 0.00000 0.01367 0.01385 2.38105 D32 0.25366 0.00264 0.00000 0.02192 0.02015 0.27381 D33 2.31096 -0.00265 0.00000 0.00682 0.00527 2.31623 D34 -1.85831 -0.00175 0.00000 0.01363 0.01240 -1.84592 D35 0.63239 0.00939 0.00000 0.01573 0.01570 0.64809 D36 2.55821 0.00045 0.00000 0.01031 0.01027 2.56849 D37 -1.45381 0.01147 0.00000 0.02986 0.02985 -1.42396 D38 -1.47301 0.01125 0.00000 0.04215 0.04259 -1.43042 D39 0.45282 0.00230 0.00000 0.03673 0.03716 0.48998 D40 2.72398 0.01332 0.00000 0.05627 0.05673 2.78071 D41 2.37303 -0.00297 0.00000 -0.07316 -0.07391 2.29912 D42 -1.98433 -0.01191 0.00000 -0.07858 -0.07934 -2.06367 D43 0.28683 -0.00089 0.00000 -0.05904 -0.05976 0.22707 Item Value Threshold Converged? Maximum Force 0.041876 0.000450 NO RMS Force 0.009056 0.000300 NO Maximum Displacement 0.144476 0.001800 NO RMS Displacement 0.046836 0.001200 NO Predicted change in Energy=-1.262085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.444329 0.772145 0.390325 2 1 0 -4.458674 0.479028 0.663680 3 6 0 -3.100766 2.103882 0.201258 4 1 0 -3.829261 2.874842 0.475517 5 6 0 -2.388899 -0.175858 0.294008 6 1 0 -2.673843 -1.236147 0.308318 7 6 0 -1.795790 2.482117 -0.222738 8 1 0 -1.530511 3.523424 -0.036426 9 6 0 -0.299934 0.931299 1.383060 10 1 0 0.533585 0.465792 0.855468 11 1 0 -0.032205 1.797686 1.979228 12 6 0 -1.332000 0.055396 1.786540 13 1 0 -1.087960 -0.995348 1.993837 14 1 0 -1.946310 0.469957 2.598987 15 1 0 -1.358729 2.035843 -1.110754 16 1 0 -1.707675 0.024090 -0.546083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090659 0.000000 3 C 1.388274 2.167464 0.000000 4 H 2.139337 2.484249 1.095583 0.000000 5 C 1.421943 2.202159 2.390099 3.378514 0.000000 6 H 2.152583 2.500746 3.368905 4.273544 1.098003 7 C 2.453066 3.448051 1.423305 2.185588 2.771938 8 H 3.378513 4.281663 2.130092 2.442743 3.811916 9 C 3.301223 4.244664 3.258261 4.130029 2.602999 10 H 4.016717 4.995959 4.039782 4.998231 3.044317 11 H 3.901146 4.802411 3.559635 4.223630 3.505545 12 C 2.631555 3.349084 3.136551 3.988028 1.843411 13 H 3.353768 3.912137 4.107305 4.979799 2.292035 14 H 2.685809 3.171351 3.122753 3.719960 2.434315 15 H 2.863547 3.896403 2.181903 3.053474 2.815356 16 H 2.110074 3.039488 2.612423 3.697510 1.099908 6 7 8 9 10 6 H 0.000000 7 C 3.857265 0.000000 8 H 4.907094 1.090598 0.000000 9 C 3.389444 2.687231 3.201308 0.000000 10 H 3.671998 3.264060 3.795402 1.090781 0.000000 11 H 4.355954 2.902987 3.047287 1.085229 1.832183 12 C 2.377765 3.184537 3.922988 1.412502 2.125024 13 H 2.326796 4.184136 4.973643 2.169332 2.461752 14 H 2.947415 3.468945 4.054868 2.098062 3.031460 15 H 3.801212 1.085705 1.842983 2.925777 3.148324 16 H 1.803242 2.480769 3.540688 2.554673 2.680055 11 12 13 14 15 11 H 0.000000 12 C 2.182240 0.000000 13 H 2.985946 1.098449 0.000000 14 H 2.410552 1.099685 1.802801 0.000000 15 H 3.371109 3.509587 4.347404 4.069328 0.000000 16 H 3.511415 2.362889 2.806153 3.185468 2.118435 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 0.988635 -1.093778 -0.151704 2 1 0 1.396514 -1.992071 -0.616721 3 6 0 1.567269 0.152285 -0.351239 4 1 0 2.356810 0.246448 -1.104937 5 6 0 -0.207658 -1.122828 0.616385 6 1 0 -0.595177 -2.112875 0.890694 7 6 0 1.077818 1.313819 0.309876 8 1 0 1.372353 2.262851 -0.139556 9 6 0 -1.565840 0.994925 -0.051496 10 1 0 -2.140041 1.218070 0.848672 11 1 0 -1.564680 1.784479 -0.796026 12 6 0 -1.525220 -0.366037 -0.427388 13 1 0 -2.364311 -1.019569 -0.152775 14 1 0 -1.266258 -0.505556 -1.487001 15 1 0 0.959879 1.319699 1.389141 16 1 0 -0.165112 -0.471794 1.501903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7865686 3.1977990 2.2587247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2795832124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998938 0.008798 0.005958 0.044832 Ang= 5.28 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) = 0.158119814002 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0074 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 0.016743216 0.009300871 -0.005421394 2 1 -0.002029886 -0.001252879 0.005042511 3 6 0.031056567 -0.002154497 -0.005739257 4 1 0.000556423 0.004546073 0.003747311 5 6 -0.000352377 -0.002643911 0.019316926 6 1 -0.001624782 -0.006087226 0.005695587 7 6 -0.037173781 -0.008325730 0.018398105 8 1 0.007794794 0.003391886 0.002551792 9 6 -0.014576338 -0.008465478 0.001126694 10 1 0.002004514 0.005479078 -0.013808026 11 1 -0.006164787 0.012054906 -0.004254854 12 6 -0.008715496 0.012786195 -0.024575433 13 1 0.001967402 -0.007542800 -0.006121809 14 1 -0.011862063 0.000477553 0.000259101 15 1 0.010710588 -0.010708103 0.004368226 16 1 0.011666006 -0.000855939 -0.000585479 ------------------------------------------------------------------- Cartesian Forces: Max 0.037173781 RMS 0.011147808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033763257 RMS 0.007402174 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05427 -0.00741 0.00022 0.00596 0.01056 Eigenvalues --- 0.01401 0.01547 0.02106 0.02456 0.02809 Eigenvalues --- 0.03322 0.03539 0.03706 0.03796 0.03950 Eigenvalues --- 0.04452 0.04723 0.04920 0.05414 0.05962 Eigenvalues --- 0.06579 0.06791 0.08144 0.09578 0.10048 Eigenvalues --- 0.10493 0.13967 0.16548 0.22136 0.32651 Eigenvalues --- 0.37705 0.38534 0.38735 0.38768 0.38889 Eigenvalues --- 0.40248 0.41167 0.42287 0.42346 0.43891 Eigenvalues --- 0.44833 0.71921 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D16 D13 1 0.68904 0.55456 -0.17148 -0.13590 -0.13115 R5 D41 R14 D43 D7 1 -0.11415 -0.10389 -0.10107 -0.09238 0.08899 RFO step: Lambda0=9.776914435D-03 Lambda=-3.65936875D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.03822863 RMS(Int)= 0.00173962 Iteration 2 RMS(Cart)= 0.00148935 RMS(Int)= 0.00106252 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00106252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06105 0.00349 0.00000 0.00468 0.00468 2.06573 R2 2.62346 -0.00267 0.00000 0.01044 0.01116 2.63462 R3 2.68708 -0.00466 0.00000 -0.00194 -0.00123 2.68585 R4 2.07035 0.00377 0.00000 0.00907 0.00907 2.07942 R5 2.68966 -0.03376 0.00000 -0.11483 -0.11480 2.57485 R6 2.07493 0.00637 0.00000 0.01055 0.01055 2.08547 R7 3.48354 -0.03322 0.00000 -0.12954 -0.12957 3.35398 R8 2.07853 0.00752 0.00000 0.01104 0.01104 2.08956 R9 2.06093 0.00557 0.00000 0.00556 0.00556 2.06649 R10 5.07813 -0.02798 0.00000 0.18186 0.18130 5.25943 R11 2.05169 0.00514 0.00000 0.00503 0.00503 2.05672 R12 2.06128 0.00587 0.00000 0.00202 0.00202 2.06330 R13 2.05079 0.00577 0.00000 0.00180 0.00180 2.05258 R14 2.66924 -0.00499 0.00000 -0.00537 -0.00569 2.66355 R15 2.07577 0.00650 0.00000 0.01301 0.01301 2.08878 R16 2.07810 0.00700 0.00000 0.01019 0.01019 2.08829 A1 2.12011 -0.00184 0.00000 -0.01233 -0.01269 2.10742 A2 2.12717 -0.00372 0.00000 -0.01281 -0.01318 2.11399 A3 2.03379 0.00549 0.00000 0.02399 0.02461 2.05840 A4 2.06734 0.00176 0.00000 -0.01931 -0.01912 2.04823 A5 2.12045 0.00229 0.00000 0.02233 0.02203 2.14248 A6 2.09120 -0.00409 0.00000 -0.00329 -0.00316 2.08803 A7 2.03789 0.00632 0.00000 -0.00473 -0.00478 2.03311 A8 1.86197 -0.01001 0.00000 -0.01129 -0.01062 1.85135 A9 1.97170 0.00384 0.00000 0.00641 0.00616 1.97786 A10 1.83317 -0.00023 0.00000 0.00201 0.00146 1.83463 A11 1.92434 0.00011 0.00000 -0.00414 -0.00407 1.92027 A12 1.81368 -0.00198 0.00000 0.01338 0.01344 1.82712 A13 2.01071 0.00296 0.00000 0.03773 0.03640 2.04711 A14 1.75077 -0.00325 0.00000 -0.04578 -0.04530 1.70547 A15 2.09846 0.00452 0.00000 0.03586 0.02922 2.12768 A16 1.88971 -0.00262 0.00000 0.01046 0.01100 1.90071 A17 2.02003 0.00041 0.00000 0.00535 0.00235 2.02238 A18 1.59826 -0.00769 0.00000 -0.10129 -0.09963 1.49863 A19 1.96343 -0.00295 0.00000 -0.01741 -0.01677 1.94666 A20 1.57567 -0.00965 0.00000 -0.06801 -0.06704 1.50863 A21 1.69294 0.00079 0.00000 -0.02719 -0.02796 1.66497 A22 2.00193 0.00124 0.00000 0.02326 0.02057 2.02249 A23 2.01735 0.00329 0.00000 0.02387 0.02309 2.04044 A24 2.11577 0.00205 0.00000 0.01654 0.01306 2.12883 A25 1.83945 0.00038 0.00000 0.02017 0.02026 1.85971 A26 1.73166 -0.00608 0.00000 0.00817 0.00846 1.74012 A27 1.90201 -0.00171 0.00000 -0.01575 -0.01598 1.88602 A28 2.07688 0.00288 0.00000 -0.01618 -0.01619 2.06069 A29 1.96648 0.00122 0.00000 0.00432 0.00423 1.97071 A30 1.92335 0.00175 0.00000 0.00006 0.00004 1.92339 D1 0.15617 -0.00038 0.00000 -0.00014 -0.00023 0.15594 D2 -3.08395 -0.00121 0.00000 -0.00358 -0.00335 -3.08730 D3 -2.91687 0.00096 0.00000 0.01896 0.01847 -2.89840 D4 0.12620 0.00013 0.00000 0.01552 0.01534 0.14154 D5 0.20752 -0.00270 0.00000 0.03929 0.03936 0.24688 D6 -1.83497 0.00104 0.00000 0.04767 0.04784 -1.78713 D7 2.46620 0.00739 0.00000 0.03503 0.03490 2.50110 D8 -3.00293 -0.00396 0.00000 0.02014 0.02062 -2.98231 D9 1.23777 -0.00022 0.00000 0.02852 0.02910 1.26686 D10 -0.74424 0.00613 0.00000 0.01588 0.01615 -0.72809 D11 -2.81357 0.00438 0.00000 0.00937 0.00980 -2.80378 D12 -0.78957 0.00056 0.00000 0.01004 0.00970 -0.77986 D13 0.92000 -0.00937 0.00000 -0.12882 -0.13043 0.78958 D14 0.22817 0.00387 0.00000 0.00503 0.00577 0.23393 D15 2.25217 0.00004 0.00000 0.00570 0.00567 2.25785 D16 -2.32144 -0.00988 0.00000 -0.13316 -0.13446 -2.45590 D17 -1.64890 0.00458 0.00000 -0.00104 -0.00066 -1.64956 D18 2.47628 0.00392 0.00000 0.00562 0.00561 2.48189 D19 0.46573 0.00534 0.00000 0.00720 0.00722 0.47296 D20 2.46036 0.00263 0.00000 0.00942 0.00973 2.47008 D21 0.30235 0.00197 0.00000 0.01608 0.01599 0.31834 D22 -1.70820 0.00338 0.00000 0.01766 0.01761 -1.69059 D23 0.43855 0.00343 0.00000 0.00761 0.00798 0.44652 D24 -1.71946 0.00277 0.00000 0.01427 0.01424 -1.70522 D25 2.55318 0.00419 0.00000 0.01585 0.01586 2.56904 D26 2.38791 0.00422 0.00000 0.01622 0.01694 2.40485 D27 -1.85285 0.00043 0.00000 0.00633 0.00714 -1.84570 D28 0.26819 0.00115 0.00000 0.01085 0.01200 0.28019 D29 -1.78241 0.00488 0.00000 0.04051 0.03993 -1.74248 D30 0.26002 0.00109 0.00000 0.03062 0.03013 0.29015 D31 2.38105 0.00181 0.00000 0.03514 0.03499 2.41605 D32 0.27381 0.00180 0.00000 0.00912 0.00757 0.28138 D33 2.31623 -0.00199 0.00000 -0.00076 -0.00222 2.31401 D34 -1.84592 -0.00127 0.00000 0.00376 0.00263 -1.84328 D35 0.64809 0.00750 0.00000 0.01267 0.01242 0.66051 D36 2.56849 0.00161 0.00000 0.02876 0.02866 2.59714 D37 -1.42396 0.00867 0.00000 0.01676 0.01668 -1.40728 D38 -1.43042 0.00915 0.00000 0.04028 0.04054 -1.38988 D39 0.48998 0.00326 0.00000 0.05637 0.05678 0.54676 D40 2.78071 0.01032 0.00000 0.04436 0.04481 2.82552 D41 2.29912 -0.00307 0.00000 -0.08168 -0.08242 2.21670 D42 -2.06367 -0.00895 0.00000 -0.06559 -0.06619 -2.12985 D43 0.22707 -0.00190 0.00000 -0.07759 -0.07816 0.14891 Item Value Threshold Converged? Maximum Force 0.033763 0.000450 NO RMS Force 0.007402 0.000300 NO Maximum Displacement 0.099307 0.001800 NO RMS Displacement 0.038557 0.001200 NO Predicted change in Energy=-1.097889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.398501 0.784186 0.405895 2 1 0 -4.406487 0.496722 0.716183 3 6 0 -3.072364 2.123150 0.194819 4 1 0 -3.814492 2.877826 0.495736 5 6 0 -2.356618 -0.177881 0.311142 6 1 0 -2.662671 -1.238060 0.327007 7 6 0 -1.848341 2.522303 -0.251271 8 1 0 -1.569360 3.566212 -0.083187 9 6 0 -0.301983 0.899006 1.397887 10 1 0 0.534042 0.455254 0.853566 11 1 0 -0.076563 1.800610 1.960098 12 6 0 -1.356110 0.036799 1.761307 13 1 0 -1.112912 -1.019479 1.977857 14 1 0 -1.996008 0.452666 2.560542 15 1 0 -1.347226 2.024130 -1.079071 16 1 0 -1.667708 0.004703 -0.534284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093138 0.000000 3 C 1.394181 2.167250 0.000000 4 H 2.136456 2.463475 1.100382 0.000000 5 C 1.421293 2.195703 2.412585 3.390695 0.000000 6 H 2.153404 2.490345 3.388666 4.277344 1.103584 7 C 2.419899 3.403389 1.362554 2.133112 2.804576 8 H 3.365208 4.255590 2.102079 2.418604 3.846233 9 C 3.253561 4.180133 3.258975 4.131262 2.561685 10 H 3.971587 4.942613 4.027654 4.990656 3.008488 11 H 3.805777 4.689956 3.492144 4.156545 3.439787 12 C 2.562634 3.257087 3.122863 3.964435 1.774847 13 H 3.308806 3.839053 4.110328 4.968320 2.243442 14 H 2.592180 3.035459 3.089612 3.667657 2.363774 15 H 2.819630 3.861993 2.146789 3.048970 2.792922 16 H 2.118296 3.050682 2.644328 3.731549 1.105749 6 7 8 9 10 6 H 0.000000 7 C 3.890741 0.000000 8 H 4.944150 1.093540 0.000000 9 C 3.359566 2.783170 3.303606 0.000000 10 H 3.655619 3.342021 3.870384 1.091851 0.000000 11 H 4.311433 2.924071 3.085581 1.086179 1.845870 12 C 2.321548 3.235813 3.988031 1.409489 2.138171 13 H 2.274827 4.249010 5.048248 2.162072 2.480187 14 H 2.879526 3.494494 4.106762 2.102548 3.052036 15 H 3.788051 1.088368 1.849094 2.914404 3.120196 16 H 1.810037 2.539888 3.591310 2.529480 2.641368 11 12 13 14 15 11 H 0.000000 12 C 2.188101 0.000000 13 H 3.004536 1.105334 0.000000 14 H 2.421106 1.105075 1.812896 0.000000 15 H 3.301680 3.466598 4.320100 4.017112 0.000000 16 H 3.461064 2.316865 2.769044 3.144264 2.116030 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 0.868444 -1.134269 -0.145911 2 1 0 1.187034 -2.057189 -0.637510 3 6 0 1.573548 0.053636 -0.334199 4 1 0 2.359311 0.058557 -1.104518 5 6 0 -0.332130 -1.082868 0.613071 6 1 0 -0.787778 -2.051989 0.879696 7 6 0 1.250127 1.212270 0.305738 8 1 0 1.625284 2.144662 -0.125226 9 6 0 -1.504922 1.089905 -0.069457 10 1 0 -2.045673 1.380084 0.833607 11 1 0 -1.370185 1.870356 -0.812778 12 6 0 -1.530784 -0.275723 -0.417379 13 1 0 -2.429204 -0.862856 -0.153029 14 1 0 -1.253399 -0.456431 -1.471700 15 1 0 1.024746 1.237918 1.370206 16 1 0 -0.255830 -0.440815 1.510080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8996497 3.1829203 2.2679624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7064451790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 0.002328 0.002729 0.039933 Ang= 4.60 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) = 0.149792822719 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0070 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 0.010019674 -0.002453355 -0.006044971 2 1 -0.000869519 -0.000685391 0.004273896 3 6 -0.013057289 -0.008820739 0.009895713 4 1 -0.000449167 0.002986124 0.004705491 5 6 -0.004031475 0.000536078 0.012631977 6 1 -0.001770348 -0.003463806 0.004234659 7 6 0.008284785 0.008646592 -0.003575744 8 1 0.006314716 0.003309199 -0.000204984 9 6 -0.009897236 -0.010775190 0.005372109 10 1 0.001001981 0.005079247 -0.010397956 11 1 -0.005551367 0.009408658 -0.004795126 12 6 -0.002980529 0.011170170 -0.017210027 13 1 0.001588657 -0.004679383 -0.004995909 14 1 -0.008144017 -0.000439379 0.000146670 15 1 0.011247898 -0.008492372 0.005463107 16 1 0.008293236 -0.001326454 0.000501095 ------------------------------------------------------------------- Cartesian Forces: Max 0.017210027 RMS 0.006954256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021039221 RMS 0.005085557 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06220 -0.02268 0.00007 0.00589 0.01056 Eigenvalues --- 0.01367 0.01541 0.02064 0.02454 0.02751 Eigenvalues --- 0.03175 0.03496 0.03672 0.03796 0.03850 Eigenvalues --- 0.04442 0.04626 0.05013 0.05451 0.05865 Eigenvalues --- 0.06537 0.06759 0.07823 0.09710 0.10255 Eigenvalues --- 0.10382 0.15047 0.16484 0.29372 0.32597 Eigenvalues --- 0.37716 0.38533 0.38735 0.38768 0.38888 Eigenvalues --- 0.40243 0.41185 0.42342 0.42431 0.43928 Eigenvalues --- 0.44898 0.72035 Eigenvectors required to have negative eigenvalues: R10 R7 D16 D13 D42 1 -0.74807 -0.38992 0.20532 0.19870 0.18845 D41 D43 A18 A20 D7 1 0.15645 0.14699 0.12537 0.10029 -0.09263 RFO step: Lambda0=1.879235289D-03 Lambda=-3.81106943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.04785997 RMS(Int)= 0.00263662 Iteration 2 RMS(Cart)= 0.00313491 RMS(Int)= 0.00107759 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00107759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06573 0.00220 0.00000 0.00423 0.00423 2.06996 R2 2.63462 0.00364 0.00000 -0.00057 -0.00028 2.63434 R3 2.68585 -0.00543 0.00000 0.00388 0.00418 2.69004 R4 2.07942 0.00364 0.00000 0.00278 0.00278 2.08220 R5 2.57485 0.01850 0.00000 0.10627 0.10619 2.68104 R6 2.08547 0.00388 0.00000 0.00945 0.00945 2.09492 R7 3.35398 -0.02104 0.00000 -0.21830 -0.21882 3.13516 R8 2.08956 0.00456 0.00000 0.00894 0.00894 2.09851 R9 2.06649 0.00474 0.00000 -0.00081 -0.00081 2.06568 R10 5.25943 -0.01899 0.00000 0.03951 0.03961 5.29904 R11 2.05672 0.00491 0.00000 0.00166 0.00166 2.05838 R12 2.06330 0.00389 0.00000 0.00073 0.00073 2.06403 R13 2.05258 0.00418 0.00000 0.00269 0.00269 2.05527 R14 2.66355 -0.00397 0.00000 0.00634 0.00622 2.66977 R15 2.08878 0.00384 0.00000 0.01198 0.01198 2.10076 R16 2.08829 0.00466 0.00000 0.00865 0.00865 2.09694 A1 2.10742 -0.00138 0.00000 -0.00791 -0.00804 2.09938 A2 2.11399 -0.00264 0.00000 -0.01357 -0.01363 2.10035 A3 2.05840 0.00389 0.00000 0.01939 0.01928 2.07768 A4 2.04823 0.00084 0.00000 0.00767 0.00793 2.05616 A5 2.14248 0.00000 0.00000 0.00115 0.00066 2.14314 A6 2.08803 -0.00095 0.00000 -0.00973 -0.00954 2.07849 A7 2.03311 0.00273 0.00000 -0.01248 -0.01232 2.02079 A8 1.85135 -0.00535 0.00000 0.00446 0.00379 1.85514 A9 1.97786 0.00375 0.00000 0.00699 0.00710 1.98496 A10 1.83463 0.00033 0.00000 0.00222 0.00257 1.83720 A11 1.92027 0.00040 0.00000 -0.00364 -0.00372 1.91655 A12 1.82712 -0.00320 0.00000 0.00446 0.00449 1.83160 A13 2.04711 0.00355 0.00000 0.01786 0.01756 2.06467 A14 1.70547 -0.00764 0.00000 -0.05448 -0.05378 1.65169 A15 2.12768 0.00307 0.00000 0.00913 0.00218 2.12985 A16 1.90071 0.00105 0.00000 0.04460 0.04433 1.94504 A17 2.02238 -0.00121 0.00000 0.02240 0.02225 2.04463 A18 1.49863 -0.00554 0.00000 -0.10212 -0.10173 1.39689 A19 1.94666 -0.00504 0.00000 -0.04464 -0.04468 1.90198 A20 1.50863 -0.00829 0.00000 -0.07471 -0.07439 1.43424 A21 1.66497 0.00467 0.00000 0.00148 0.00177 1.66674 A22 2.02249 0.00093 0.00000 0.02042 0.01624 2.03873 A23 2.04044 0.00184 0.00000 0.01981 0.01882 2.05927 A24 2.12883 0.00096 0.00000 0.01222 0.00980 2.13863 A25 1.85971 0.00368 0.00000 0.03055 0.03032 1.89003 A26 1.74012 -0.00481 0.00000 0.01111 0.01187 1.75199 A27 1.88602 -0.00329 0.00000 -0.02187 -0.02224 1.86378 A28 2.06069 0.00045 0.00000 -0.02627 -0.02646 2.03423 A29 1.97071 0.00120 0.00000 0.00835 0.00851 1.97922 A30 1.92339 0.00163 0.00000 -0.00059 -0.00068 1.92271 D1 0.15594 -0.00111 0.00000 -0.00522 -0.00550 0.15045 D2 -3.08730 -0.00240 0.00000 -0.01620 -0.01642 -3.10372 D3 -2.89840 0.00073 0.00000 0.02233 0.02204 -2.87636 D4 0.14154 -0.00056 0.00000 0.01136 0.01112 0.15266 D5 0.24688 -0.00189 0.00000 0.04446 0.04425 0.29113 D6 -1.78713 -0.00011 0.00000 0.04567 0.04542 -1.74171 D7 2.50110 0.00504 0.00000 0.03404 0.03400 2.53510 D8 -2.98231 -0.00367 0.00000 0.01710 0.01700 -2.96531 D9 1.26686 -0.00189 0.00000 0.01831 0.01817 1.28503 D10 -0.72809 0.00327 0.00000 0.00668 0.00674 -0.72134 D11 -2.80378 0.00367 0.00000 -0.00749 -0.00765 -2.81143 D12 -0.77986 0.00146 0.00000 0.01812 0.01744 -0.76242 D13 0.78958 -0.00945 0.00000 -0.13564 -0.13587 0.65371 D14 0.23393 0.00245 0.00000 -0.01772 -0.01772 0.21622 D15 2.25785 0.00025 0.00000 0.00789 0.00737 2.26522 D16 -2.45590 -0.01067 0.00000 -0.14587 -0.14594 -2.60183 D17 -1.64956 0.00156 0.00000 0.00074 0.00109 -1.64846 D18 2.48189 0.00183 0.00000 0.01269 0.01255 2.49444 D19 0.47296 0.00327 0.00000 0.01592 0.01581 0.48877 D20 2.47008 0.00099 0.00000 0.01176 0.01210 2.48219 D21 0.31834 0.00126 0.00000 0.02371 0.02356 0.34190 D22 -1.69059 0.00270 0.00000 0.02694 0.02682 -1.66377 D23 0.44652 0.00178 0.00000 0.01299 0.01325 0.45977 D24 -1.70522 0.00205 0.00000 0.02493 0.02470 -1.68051 D25 2.56904 0.00349 0.00000 0.02817 0.02796 2.59700 D26 2.40485 0.00338 0.00000 0.02946 0.03017 2.43501 D27 -1.84570 0.00035 0.00000 0.01528 0.01748 -1.82823 D28 0.28019 0.00065 0.00000 0.02211 0.02351 0.30370 D29 -1.74248 0.00401 0.00000 0.03957 0.03887 -1.70361 D30 0.29015 0.00098 0.00000 0.02539 0.02618 0.31633 D31 2.41605 0.00128 0.00000 0.03222 0.03221 2.44826 D32 0.28138 0.00091 0.00000 0.03187 0.02891 0.31029 D33 2.31401 -0.00213 0.00000 0.01769 0.01622 2.33023 D34 -1.84328 -0.00183 0.00000 0.02453 0.02226 -1.82103 D35 0.66051 0.00353 0.00000 0.00091 0.00043 0.66093 D36 2.59714 0.00029 0.00000 0.02197 0.02152 2.61867 D37 -1.40728 0.00452 0.00000 0.00334 0.00304 -1.40424 D38 -1.38988 0.00590 0.00000 0.04537 0.04539 -1.34448 D39 0.54676 0.00266 0.00000 0.06643 0.06649 0.61325 D40 2.82552 0.00688 0.00000 0.04780 0.04801 2.87353 D41 2.21670 -0.00328 0.00000 -0.08543 -0.08597 2.13073 D42 -2.12985 -0.00652 0.00000 -0.06437 -0.06487 -2.19472 D43 0.14891 -0.00230 0.00000 -0.08300 -0.08335 0.06556 Item Value Threshold Converged? Maximum Force 0.021039 0.000450 NO RMS Force 0.005086 0.000300 NO Maximum Displacement 0.150218 0.001800 NO RMS Displacement 0.049780 0.001200 NO Predicted change in Energy=-1.401656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.373849 0.782071 0.438979 2 1 0 -4.369486 0.485172 0.785982 3 6 0 -3.080276 2.125765 0.211753 4 1 0 -3.823605 2.875001 0.528281 5 6 0 -2.326969 -0.178482 0.350952 6 1 0 -2.644369 -1.240527 0.367713 7 6 0 -1.824214 2.565350 -0.280094 8 1 0 -1.551426 3.614614 -0.140371 9 6 0 -0.325674 0.885202 1.391622 10 1 0 0.512408 0.475035 0.823851 11 1 0 -0.148971 1.817948 1.922322 12 6 0 -1.396867 0.020914 1.710221 13 1 0 -1.133713 -1.036611 1.929797 14 1 0 -2.065625 0.420637 2.500354 15 1 0 -1.267734 2.002533 -1.028445 16 1 0 -1.632931 -0.006474 -0.498690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095378 0.000000 3 C 1.394034 2.164104 0.000000 4 H 2.142571 2.464889 1.101854 0.000000 5 C 1.423506 2.191247 2.428251 3.405161 0.000000 6 H 2.151307 2.475685 3.397979 4.284151 1.108586 7 C 2.469519 3.455730 1.418746 2.178742 2.859999 8 H 3.417627 4.311960 2.162879 2.481314 3.902620 9 C 3.195236 4.108435 3.243288 4.115844 2.493913 10 H 3.917320 4.882052 4.000869 4.964696 2.951742 11 H 3.697727 4.569498 3.407836 4.069845 3.346433 12 C 2.470601 3.147414 3.083775 3.928339 1.659054 13 H 3.247822 3.754246 4.091625 4.949795 2.157080 14 H 2.468066 2.872457 3.028972 3.606032 2.246591 15 H 2.842285 3.900692 2.199678 3.117222 2.789542 16 H 2.128808 3.062815 2.673196 3.762528 1.110481 6 7 8 9 10 6 H 0.000000 7 C 3.946772 0.000000 8 H 5.002506 1.093110 0.000000 9 C 3.308090 2.804132 3.361422 0.000000 10 H 3.621665 3.323840 3.878929 1.092238 0.000000 11 H 4.242416 2.866301 3.074018 1.087604 1.856739 12 C 2.224819 3.258548 4.045152 1.412782 2.153418 13 H 2.182605 4.281884 5.108226 2.153120 2.493573 14 H 2.764519 3.519796 4.176041 2.114837 3.075691 15 H 3.789700 1.089248 1.862246 2.827124 2.988839 16 H 1.815641 2.588175 3.639685 2.465216 2.565823 11 12 13 14 15 11 H 0.000000 12 C 2.198082 0.000000 13 H 3.019649 1.111675 0.000000 14 H 2.441344 1.109651 1.821418 0.000000 15 H 3.161128 3.382866 4.243295 3.948601 0.000000 16 H 3.375197 2.221658 2.684763 3.060051 2.109530 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 0.747234 -1.187273 -0.118796 2 1 0 0.969380 -2.144036 -0.603674 3 6 0 1.576005 -0.085474 -0.324972 4 1 0 2.361446 -0.169637 -1.093139 5 6 0 -0.462298 -1.015096 0.611791 6 1 0 -0.991815 -1.947166 0.894315 7 6 0 1.364185 1.165033 0.310801 8 1 0 1.838474 2.051457 -0.118376 9 6 0 -1.406206 1.173282 -0.122810 10 1 0 -1.904423 1.555457 0.770893 11 1 0 -1.135188 1.902328 -0.883022 12 6 0 -1.504452 -0.209222 -0.396643 13 1 0 -2.464118 -0.702009 -0.128268 14 1 0 -1.215409 -0.474534 -1.434617 15 1 0 1.012681 1.238099 1.339181 16 1 0 -0.357836 -0.357453 1.500477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9109889 3.2378401 2.2880650 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 141.0705877454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999148 0.013751 0.007073 0.038259 Ang= 4.73 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) = 0.142855984771 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0067 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 0.001302294 0.019832475 -0.009749018 2 1 -0.000320271 -0.000296649 0.002444469 3 6 0.033954148 0.001246719 -0.008814602 4 1 0.001870326 0.001430329 0.000467542 5 6 0.007281640 -0.005955865 0.010585867 6 1 -0.004061742 -0.002936647 -0.000391706 7 6 -0.035389040 -0.019936766 0.023087349 8 1 0.002337528 0.000495273 -0.000167513 9 6 -0.004197748 0.005897127 -0.001385746 10 1 0.000436243 0.004153083 -0.007060369 11 1 -0.003294887 0.004904694 -0.002158119 12 6 -0.009419428 0.001036784 -0.013073149 13 1 0.004684819 -0.002880519 0.001306650 14 1 -0.002581065 -0.000262656 0.004666214 15 1 0.004673342 -0.004374167 0.004433908 16 1 0.002723839 -0.002353215 -0.004191779 ------------------------------------------------------------------- Cartesian Forces: Max 0.035389040 RMS 0.009918504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040991349 RMS 0.005610653 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05996 -0.01084 0.00360 0.00512 0.01057 Eigenvalues --- 0.01217 0.01564 0.02004 0.02462 0.02620 Eigenvalues --- 0.02973 0.03465 0.03686 0.03765 0.03828 Eigenvalues --- 0.04402 0.04659 0.04810 0.05339 0.06121 Eigenvalues --- 0.06446 0.06774 0.09371 0.09745 0.10203 Eigenvalues --- 0.10433 0.14875 0.16697 0.32473 0.35782 Eigenvalues --- 0.38400 0.38667 0.38760 0.38827 0.38953 Eigenvalues --- 0.40263 0.41272 0.42340 0.42914 0.44239 Eigenvalues --- 0.46375 0.72947 Eigenvectors required to have negative eigenvalues: R10 R7 D42 D16 D13 1 0.70527 0.52827 -0.17662 -0.14998 -0.14756 D41 D43 R14 D7 A18 1 -0.11950 -0.10780 -0.10290 0.08831 -0.08349 RFO step: Lambda0=4.290541242D-03 Lambda=-2.67059793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.06513586 RMS(Int)= 0.00910598 Iteration 2 RMS(Cart)= 0.00823761 RMS(Int)= 0.00206037 Iteration 3 RMS(Cart)= 0.00014101 RMS(Int)= 0.00205429 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00205429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06996 0.00115 0.00000 0.00358 0.00358 2.07355 R2 2.63434 -0.01054 0.00000 0.00147 0.00215 2.63649 R3 2.69004 0.00630 0.00000 0.01483 0.01591 2.70594 R4 2.08220 -0.00015 0.00000 0.00627 0.00627 2.08847 R5 2.68104 -0.04099 0.00000 -0.11166 -0.11200 2.56904 R6 2.09492 0.00397 0.00000 0.01200 0.01200 2.10692 R7 3.13516 -0.00596 0.00000 0.05956 0.05956 3.19472 R8 2.09851 0.00455 0.00000 0.01243 0.01243 2.11094 R9 2.06568 0.00104 0.00000 0.00051 0.00051 2.06619 R10 5.29904 -0.01971 0.00000 0.00688 0.00620 5.30524 R11 2.05838 0.00160 0.00000 0.00449 0.00449 2.06288 R12 2.06403 0.00245 0.00000 -0.00266 -0.00266 2.06137 R13 2.05527 0.00262 0.00000 0.00035 0.00035 2.05562 R14 2.66977 0.00247 0.00000 -0.00406 -0.00413 2.66564 R15 2.10076 0.00411 0.00000 0.01414 0.01414 2.11490 R16 2.09694 0.00478 0.00000 0.01519 0.01519 2.11213 A1 2.09938 -0.00014 0.00000 -0.00931 -0.01025 2.08913 A2 2.10035 -0.00084 0.00000 -0.01515 -0.01610 2.08425 A3 2.07768 0.00091 0.00000 0.01794 0.01806 2.09574 A4 2.05616 0.00109 0.00000 -0.01022 -0.00979 2.04637 A5 2.14314 0.00253 0.00000 0.02382 0.02293 2.16607 A6 2.07849 -0.00355 0.00000 -0.01455 -0.01411 2.06438 A7 2.02079 0.00204 0.00000 -0.01161 -0.01166 2.00912 A8 1.85514 -0.00340 0.00000 -0.01389 -0.01418 1.84097 A9 1.98496 -0.00148 0.00000 -0.00631 -0.00618 1.97878 A10 1.83720 0.00229 0.00000 0.04734 0.04732 1.88453 A11 1.91655 -0.00098 0.00000 -0.01760 -0.01822 1.89832 A12 1.83160 0.00175 0.00000 0.00976 0.00982 1.84142 A13 2.06467 -0.00105 0.00000 0.03550 0.03350 2.09816 A14 1.65169 0.00623 0.00000 -0.01342 -0.01325 1.63844 A15 2.12985 0.00155 0.00000 0.00183 -0.00837 2.12149 A16 1.94504 -0.00346 0.00000 0.03418 0.03373 1.97877 A17 2.04463 0.00054 0.00000 0.01291 0.01049 2.05512 A18 1.39689 -0.00607 0.00000 -0.18535 -0.18524 1.21165 A19 1.90198 -0.00129 0.00000 -0.10023 -0.09904 1.80294 A20 1.43424 -0.00308 0.00000 -0.11038 -0.10985 1.32438 A21 1.66674 -0.00186 0.00000 0.02266 0.02196 1.68870 A22 2.03873 -0.00022 0.00000 0.01791 0.00573 2.04446 A23 2.05927 0.00236 0.00000 0.03825 0.03599 2.09526 A24 2.13863 -0.00020 0.00000 0.00258 -0.00162 2.13701 A25 1.89003 -0.00346 0.00000 0.00405 0.00457 1.89459 A26 1.75199 0.00110 0.00000 0.04452 0.04514 1.79713 A27 1.86378 0.00345 0.00000 0.01860 0.01792 1.88170 A28 2.03423 0.00156 0.00000 -0.02625 -0.02698 2.00725 A29 1.97922 -0.00173 0.00000 -0.01485 -0.01521 1.96401 A30 1.92271 -0.00043 0.00000 -0.01357 -0.01478 1.90793 D1 0.15045 -0.00115 0.00000 -0.04402 -0.04404 0.10641 D2 -3.10372 -0.00062 0.00000 -0.05496 -0.05484 3.12462 D3 -2.87636 -0.00039 0.00000 0.02156 0.02158 -2.85478 D4 0.15266 0.00013 0.00000 0.01062 0.01077 0.16343 D5 0.29113 0.00157 0.00000 0.09253 0.09230 0.38343 D6 -1.74171 -0.00012 0.00000 0.04960 0.04973 -1.69198 D7 2.53510 0.00064 0.00000 0.04972 0.04977 2.58487 D8 -2.96531 0.00086 0.00000 0.02730 0.02726 -2.93806 D9 1.28503 -0.00083 0.00000 -0.01562 -0.01532 1.26972 D10 -0.72134 -0.00007 0.00000 -0.01550 -0.01528 -0.73662 D11 -2.81143 -0.00060 0.00000 -0.07112 -0.07132 -2.88275 D12 -0.76242 -0.00108 0.00000 -0.02585 -0.02636 -0.78878 D13 0.65371 -0.00440 0.00000 -0.25286 -0.25264 0.40107 D14 0.21622 0.00023 0.00000 -0.08189 -0.08194 0.13428 D15 2.26522 -0.00026 0.00000 -0.03662 -0.03697 2.22825 D16 -2.60183 -0.00358 0.00000 -0.26363 -0.26325 -2.86509 D17 -1.64846 0.00566 0.00000 0.07631 0.07638 -1.57209 D18 2.49444 0.00480 0.00000 0.08173 0.08153 2.57597 D19 0.48877 0.00364 0.00000 0.07169 0.07132 0.56009 D20 2.48219 0.00382 0.00000 0.07198 0.07233 2.55452 D21 0.34190 0.00297 0.00000 0.07740 0.07749 0.41939 D22 -1.66377 0.00181 0.00000 0.06736 0.06728 -1.59649 D23 0.45977 0.00318 0.00000 0.06719 0.06724 0.52702 D24 -1.68051 0.00233 0.00000 0.07261 0.07240 -1.60812 D25 2.59700 0.00116 0.00000 0.06257 0.06219 2.65919 D26 2.43501 0.00153 0.00000 0.05398 0.05261 2.48762 D27 -1.82823 0.00031 0.00000 0.03678 0.04117 -1.78706 D28 0.30370 0.00021 0.00000 0.03406 0.03537 0.33907 D29 -1.70361 0.00238 0.00000 0.09908 0.09609 -1.60752 D30 0.31633 0.00116 0.00000 0.08188 0.08465 0.40099 D31 2.44826 0.00106 0.00000 0.07917 0.07885 2.52711 D32 0.31029 0.00085 0.00000 0.04755 0.04229 0.35258 D33 2.33023 -0.00037 0.00000 0.03035 0.03085 2.36108 D34 -1.82103 -0.00047 0.00000 0.02764 0.02504 -1.79598 D35 0.66093 0.00274 0.00000 -0.02917 -0.03027 0.63066 D36 2.61867 0.00266 0.00000 0.01452 0.01375 2.63242 D37 -1.40424 0.00180 0.00000 -0.04605 -0.04634 -1.45058 D38 -1.34448 0.00461 0.00000 0.06193 0.06151 -1.28298 D39 0.61325 0.00453 0.00000 0.10562 0.10553 0.71878 D40 2.87353 0.00367 0.00000 0.04505 0.04544 2.91897 D41 2.13073 -0.00210 0.00000 -0.14576 -0.14674 1.98399 D42 -2.19472 -0.00218 0.00000 -0.10207 -0.10272 -2.29744 D43 0.06556 -0.00304 0.00000 -0.16264 -0.16281 -0.09725 Item Value Threshold Converged? Maximum Force 0.040991 0.000450 NO RMS Force 0.005611 0.000300 NO Maximum Displacement 0.312428 0.001800 NO RMS Displacement 0.069770 0.001200 NO Predicted change in Energy=-1.442049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359458 0.800174 0.420620 2 1 0 -4.344077 0.536420 0.826782 3 6 0 -3.038437 2.140132 0.201624 4 1 0 -3.764855 2.897614 0.547944 5 6 0 -2.343962 -0.205233 0.329364 6 1 0 -2.717767 -1.255557 0.316323 7 6 0 -1.841102 2.568426 -0.279140 8 1 0 -1.562674 3.622963 -0.202250 9 6 0 -0.348690 0.896255 1.411453 10 1 0 0.484587 0.581843 0.781612 11 1 0 -0.276467 1.876775 1.876907 12 6 0 -1.388834 -0.008484 1.710327 13 1 0 -1.056808 -1.052952 1.936949 14 1 0 -2.050099 0.356241 2.534303 15 1 0 -1.192473 1.912758 -0.863116 16 1 0 -1.652183 -0.059229 -0.535477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097273 0.000000 3 C 1.395170 2.160419 0.000000 4 H 2.140050 2.447138 1.105170 0.000000 5 C 1.431923 2.190419 2.449357 3.419704 0.000000 6 H 2.156079 2.473184 3.412725 4.289391 1.114936 7 C 2.433472 3.408372 1.359478 2.119731 2.883805 8 H 3.403606 4.280404 2.130676 2.436909 3.943109 9 C 3.171074 4.053941 3.200883 4.052317 2.522955 10 H 3.867127 4.829090 3.895683 4.845117 2.970641 11 H 3.575567 4.409622 3.241050 3.870027 3.317256 12 C 2.490108 3.132258 3.100633 3.929634 1.690574 13 H 3.321977 3.816375 4.139322 4.986966 2.227044 14 H 2.525700 2.865385 3.098463 3.653025 2.294203 15 H 2.753478 3.831797 2.143118 3.094864 2.689576 16 H 2.137167 3.075198 2.702259 3.792111 1.117060 6 7 8 9 10 6 H 0.000000 7 C 3.968119 0.000000 8 H 5.040150 1.093381 0.000000 9 C 3.382622 2.807411 3.393041 0.000000 10 H 3.721237 3.237366 3.795744 1.090828 0.000000 11 H 4.266952 2.752272 3.004396 1.087788 1.858958 12 C 2.294450 3.286791 4.107990 1.410595 2.172718 13 H 2.329435 4.317470 5.166842 2.139389 2.526511 14 H 2.821899 3.585095 4.289263 2.108838 3.089896 15 H 3.708884 1.091627 1.870453 2.630382 2.699814 16 H 1.814451 2.646880 3.698322 2.530332 2.590653 11 12 13 14 15 11 H 0.000000 12 C 2.195293 0.000000 13 H 3.032464 1.119156 0.000000 14 H 2.426925 1.117691 1.824632 0.000000 15 H 2.889305 3.217505 4.080956 3.834152 0.000000 16 H 3.385307 2.261761 2.730356 3.123219 2.051198 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 0.709433 -1.192235 -0.136281 2 1 0 0.880188 -2.115608 -0.703938 3 6 0 1.562121 -0.102681 -0.315989 4 1 0 2.325395 -0.183247 -1.111177 5 6 0 -0.503620 -1.038905 0.608968 6 1 0 -1.018604 -1.991086 0.875847 7 6 0 1.422806 1.088176 0.324817 8 1 0 1.963512 1.970099 -0.029203 9 6 0 -1.344937 1.223372 -0.125602 10 1 0 -1.728277 1.661006 0.797129 11 1 0 -0.922899 1.905484 -0.860375 12 6 0 -1.537291 -0.148858 -0.389722 13 1 0 -2.548868 -0.545105 -0.120998 14 1 0 -1.304380 -0.417797 -1.449278 15 1 0 0.883623 1.168268 1.270605 16 1 0 -0.380768 -0.425226 1.534241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9280450 3.2363556 2.2925766 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 141.1844571770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.009428 -0.000018 0.019138 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.136050739035 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.008794692 -0.007800513 -0.000784271 2 1 -0.000079974 -0.000299044 0.000178187 3 6 -0.008469254 0.000781546 0.007797288 4 1 -0.001582669 -0.000048042 -0.000183767 5 6 -0.005316050 0.005563239 0.004493020 6 1 0.000749630 0.002021679 0.005366728 7 6 0.011107040 -0.005966618 0.004272576 8 1 0.002585222 0.001267856 -0.001998765 9 6 -0.010849322 0.002728159 -0.005485330 10 1 0.000986370 0.001202729 -0.003251158 11 1 -0.001872204 0.003489665 -0.000564005 12 6 0.000114815 0.001290772 -0.005042296 13 1 -0.001624024 0.000538858 -0.005526292 14 1 -0.002531075 -0.002637799 -0.002598872 15 1 0.005609836 0.000096054 0.000473668 16 1 0.002376967 -0.002228541 0.002853290 ------------------------------------------------------------------- Cartesian Forces: Max 0.011107040 RMS 0.004311691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014856093 RMS 0.003183183 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05783 -0.00077 0.00462 0.00950 0.01121 Eigenvalues --- 0.01328 0.01578 0.01971 0.02442 0.02584 Eigenvalues --- 0.02939 0.03466 0.03629 0.03769 0.03810 Eigenvalues --- 0.04351 0.04553 0.04656 0.05315 0.06169 Eigenvalues --- 0.06335 0.06770 0.09331 0.09828 0.10155 Eigenvalues --- 0.10412 0.14780 0.16745 0.32451 0.36216 Eigenvalues --- 0.38488 0.38705 0.38761 0.38875 0.39329 Eigenvalues --- 0.40272 0.41291 0.42364 0.42969 0.44266 Eigenvalues --- 0.48499 0.73321 Eigenvectors required to have negative eigenvalues: R10 R7 D42 R14 D13 1 -0.70609 -0.52905 0.17081 0.10774 0.10487 D16 D41 D33 D10 D7 1 0.10420 0.09536 0.08986 -0.08816 -0.08519 RFO step: Lambda0=3.605911934D-03 Lambda=-9.33800049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06569348 RMS(Int)= 0.00430683 Iteration 2 RMS(Cart)= 0.00393192 RMS(Int)= 0.00132099 Iteration 3 RMS(Cart)= 0.00001927 RMS(Int)= 0.00132085 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00132085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07355 0.00021 0.00000 0.00376 0.00376 2.07731 R2 2.63649 0.00298 0.00000 0.02127 0.02127 2.65776 R3 2.70594 -0.00929 0.00000 -0.04825 -0.04806 2.65788 R4 2.08847 0.00095 0.00000 0.00191 0.00191 2.09038 R5 2.56904 0.01171 0.00000 0.00769 0.00743 2.57648 R6 2.10692 -0.00222 0.00000 -0.00666 -0.00666 2.10027 R7 3.19472 -0.01451 0.00000 0.16269 0.16225 3.35697 R8 2.11094 -0.00103 0.00000 -0.00547 -0.00547 2.10547 R9 2.06619 0.00174 0.00000 0.00361 0.00361 2.06980 R10 5.30524 -0.01486 0.00000 -0.02536 -0.02510 5.28013 R11 2.06288 0.00302 0.00000 0.00556 0.00556 2.06843 R12 2.06137 0.00228 0.00000 0.00385 0.00385 2.06521 R13 2.05562 0.00278 0.00000 0.00560 0.00560 2.06122 R14 2.66564 -0.00149 0.00000 -0.04371 -0.04360 2.62204 R15 2.11490 -0.00210 0.00000 -0.00693 -0.00693 2.10797 R16 2.11213 -0.00128 0.00000 -0.00578 -0.00578 2.10635 A1 2.08913 -0.00076 0.00000 -0.02275 -0.02311 2.06602 A2 2.08425 -0.00095 0.00000 -0.00096 -0.00111 2.08314 A3 2.09574 0.00165 0.00000 0.01969 0.01986 2.11560 A4 2.04637 -0.00023 0.00000 -0.01399 -0.01407 2.03230 A5 2.16607 -0.00148 0.00000 -0.00194 -0.00184 2.16424 A6 2.06438 0.00171 0.00000 0.01581 0.01573 2.08011 A7 2.00912 0.00131 0.00000 0.02432 0.02305 2.03218 A8 1.84097 -0.00025 0.00000 0.00141 0.00035 1.84132 A9 1.97878 0.00209 0.00000 0.04433 0.04402 2.02279 A10 1.88453 -0.00237 0.00000 -0.05782 -0.05672 1.82780 A11 1.89832 0.00114 0.00000 0.03413 0.02995 1.92827 A12 1.84142 -0.00263 0.00000 -0.06282 -0.06306 1.77836 A13 2.09816 0.00094 0.00000 0.01650 0.01584 2.11400 A14 1.63844 -0.00298 0.00000 -0.01254 -0.01208 1.62635 A15 2.12149 0.00122 0.00000 0.02249 0.01976 2.14125 A16 1.97877 0.00197 0.00000 0.03012 0.03009 2.00886 A17 2.05512 -0.00184 0.00000 -0.03015 -0.02915 2.02596 A18 1.21165 -0.00100 0.00000 -0.07999 -0.07894 1.13271 A19 1.80294 -0.00270 0.00000 -0.08126 -0.08104 1.72190 A20 1.32438 -0.00200 0.00000 -0.07530 -0.07436 1.25002 A21 1.68870 0.00280 0.00000 0.05339 0.05227 1.74097 A22 2.04446 -0.00014 0.00000 -0.02223 -0.02795 2.01651 A23 2.09526 0.00028 0.00000 0.02543 0.02572 2.12098 A24 2.13701 0.00007 0.00000 0.00836 0.00859 2.14559 A25 1.89459 0.00191 0.00000 0.00154 0.00049 1.89509 A26 1.79713 -0.00341 0.00000 -0.10760 -0.10604 1.69110 A27 1.88170 -0.00275 0.00000 -0.02284 -0.02288 1.85882 A28 2.00725 0.00144 0.00000 0.04373 0.04119 2.04843 A29 1.96401 0.00125 0.00000 0.04160 0.04115 2.00516 A30 1.90793 0.00087 0.00000 0.02558 0.02072 1.92865 D1 0.10641 -0.00095 0.00000 -0.04196 -0.04217 0.06424 D2 3.12462 -0.00090 0.00000 -0.04210 -0.04278 3.08184 D3 -2.85478 -0.00047 0.00000 -0.01629 -0.01612 -2.87090 D4 0.16343 -0.00042 0.00000 -0.01643 -0.01673 0.14670 D5 0.38343 -0.00294 0.00000 -0.04066 -0.04182 0.34162 D6 -1.69198 -0.00056 0.00000 0.01638 0.01558 -1.67640 D7 2.58487 0.00169 0.00000 0.06854 0.06956 2.65443 D8 -2.93806 -0.00340 0.00000 -0.06851 -0.07036 -3.00841 D9 1.26972 -0.00102 0.00000 -0.01147 -0.01296 1.25676 D10 -0.73662 0.00123 0.00000 0.04068 0.04101 -0.69560 D11 -2.88275 0.00073 0.00000 -0.05766 -0.05718 -2.93993 D12 -0.78878 0.00141 0.00000 -0.02273 -0.02192 -0.81070 D13 0.40107 -0.00187 0.00000 -0.12946 -0.12926 0.27181 D14 0.13428 0.00066 0.00000 -0.05977 -0.05979 0.07448 D15 2.22825 0.00134 0.00000 -0.02484 -0.02453 2.20371 D16 -2.86509 -0.00194 0.00000 -0.13156 -0.13187 -2.99696 D17 -1.57209 0.00087 0.00000 0.09214 0.09234 -1.47975 D18 2.57597 0.00013 0.00000 0.09904 0.09910 2.67507 D19 0.56009 0.00187 0.00000 0.12967 0.12853 0.68862 D20 2.55452 0.00076 0.00000 0.09416 0.09509 2.64960 D21 0.41939 0.00002 0.00000 0.10107 0.10185 0.52124 D22 -1.59649 0.00176 0.00000 0.13169 0.13128 -1.46521 D23 0.52702 0.00187 0.00000 0.11324 0.11275 0.63976 D24 -1.60812 0.00113 0.00000 0.12015 0.11951 -1.48860 D25 2.65919 0.00287 0.00000 0.15077 0.14895 2.80814 D26 2.48762 0.00129 0.00000 0.07104 0.06965 2.55728 D27 -1.78706 0.00131 0.00000 0.05068 0.05322 -1.73384 D28 0.33907 0.00079 0.00000 0.04867 0.04966 0.38873 D29 -1.60752 0.00143 0.00000 0.09462 0.09305 -1.51447 D30 0.40099 0.00144 0.00000 0.07426 0.07662 0.47760 D31 2.52711 0.00092 0.00000 0.07225 0.07306 2.60017 D32 0.35258 -0.00138 0.00000 0.02913 0.02595 0.37852 D33 2.36108 -0.00137 0.00000 0.00877 0.00951 2.37059 D34 -1.79598 -0.00189 0.00000 0.00676 0.00595 -1.79003 D35 0.63066 -0.00020 0.00000 -0.07403 -0.07448 0.55618 D36 2.63242 -0.00234 0.00000 -0.18180 -0.18334 2.44908 D37 -1.45058 0.00119 0.00000 -0.07225 -0.07189 -1.52247 D38 -1.28298 0.00112 0.00000 -0.01985 -0.02019 -1.30317 D39 0.71878 -0.00103 0.00000 -0.12761 -0.12905 0.58973 D40 2.91897 0.00250 0.00000 -0.01807 -0.01760 2.90136 D41 1.98399 -0.00082 0.00000 -0.13007 -0.13027 1.85372 D42 -2.29744 -0.00297 0.00000 -0.23784 -0.23913 -2.53657 D43 -0.09725 0.00057 0.00000 -0.12830 -0.12768 -0.22493 Item Value Threshold Converged? Maximum Force 0.014856 0.000450 NO RMS Force 0.003183 0.000300 NO Maximum Displacement 0.255682 0.001800 NO RMS Displacement 0.066013 0.001200 NO Predicted change in Energy=-4.672416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359446 0.805244 0.413393 2 1 0 -4.337167 0.578198 0.861609 3 6 0 -3.023063 2.152526 0.190441 4 1 0 -3.750863 2.906913 0.543772 5 6 0 -2.395462 -0.213613 0.309088 6 1 0 -2.770601 -1.257948 0.371337 7 6 0 -1.818458 2.567328 -0.295110 8 1 0 -1.534362 3.624970 -0.276459 9 6 0 -0.375922 0.921779 1.442246 10 1 0 0.468284 0.691336 0.787597 11 1 0 -0.388589 1.931085 1.855624 12 6 0 -1.348736 -0.024259 1.731841 13 1 0 -1.023799 -1.089086 1.801648 14 1 0 -2.017562 0.236534 2.584520 15 1 0 -1.110756 1.887463 -0.779900 16 1 0 -1.666798 -0.110324 -0.527423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099265 0.000000 3 C 1.406425 2.157740 0.000000 4 H 2.141778 2.422330 1.106180 0.000000 5 C 1.406490 2.168515 2.450832 3.410259 0.000000 6 H 2.145989 2.462910 3.424587 4.282139 1.111413 7 C 2.445722 3.411529 1.363412 2.133830 2.903725 8 H 3.428947 4.293452 2.145301 2.470073 3.977320 9 C 3.158090 4.018289 3.176336 4.017243 2.579090 10 H 3.847664 4.807352 3.831602 4.771732 3.041208 11 H 3.489060 4.290645 3.124472 3.738728 3.319494 12 C 2.543489 3.170328 3.149235 3.971585 1.776434 13 H 3.312248 3.826475 4.135347 4.998713 2.208087 14 H 2.614934 2.909592 3.227022 3.781522 2.350113 15 H 2.766181 3.849474 2.160727 3.124348 2.692747 16 H 2.142068 3.087772 2.734095 3.820275 1.114168 6 7 8 9 10 6 H 0.000000 7 C 3.997932 0.000000 8 H 5.078466 1.095293 0.000000 9 C 3.410651 2.794127 3.406343 0.000000 10 H 3.803072 3.149728 3.707966 1.092864 0.000000 11 H 4.248178 2.659885 2.954289 1.090752 1.847130 12 C 2.322641 3.323475 4.169484 1.387522 2.169154 13 H 2.263983 4.289199 5.177019 2.143010 2.534662 14 H 2.774657 3.710055 4.460962 2.114079 3.100839 15 H 3.738187 1.094568 1.857909 2.531888 2.526090 16 H 1.828439 2.691986 3.746057 2.571224 2.632586 11 12 13 14 15 11 H 0.000000 12 C 2.181873 0.000000 13 H 3.086719 1.115488 0.000000 14 H 2.460964 1.114631 1.832408 0.000000 15 H 2.733023 3.165463 3.941040 3.855799 0.000000 16 H 3.388227 2.283165 2.606912 3.150799 2.089039 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 0.682742 -1.207006 -0.148422 2 1 0 0.826291 -2.099997 -0.773198 3 6 0 1.560092 -0.121613 -0.322227 4 1 0 2.308141 -0.217589 -1.131451 5 6 0 -0.494434 -1.078452 0.610489 6 1 0 -1.061667 -2.013988 0.806087 7 6 0 1.446758 1.064166 0.341082 8 1 0 2.033050 1.939197 0.040667 9 6 0 -1.298158 1.252580 -0.145831 10 1 0 -1.595603 1.751325 0.779983 11 1 0 -0.776508 1.878843 -0.870686 12 6 0 -1.588484 -0.084727 -0.375046 13 1 0 -2.543296 -0.481251 0.043780 14 1 0 -1.456175 -0.419320 -1.430008 15 1 0 0.824178 1.185268 1.233162 16 1 0 -0.409505 -0.472172 1.541392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8479870 3.2252971 2.2703632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9163233215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.003942 -0.003039 0.011431 Ang= -1.43 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) = 0.131623349372 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0062 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 0.008253928 -0.008118323 0.002976655 2 1 -0.000407045 -0.000199914 -0.000381452 3 6 0.007697783 0.007799447 -0.000104029 4 1 0.000169997 -0.000070347 -0.001892498 5 6 -0.012572095 0.004303090 -0.009744218 6 1 0.000828148 0.001557302 0.004222591 7 6 -0.004355975 -0.007562784 0.008396627 8 1 0.000171488 0.000330799 -0.001091643 9 6 -0.007915460 0.002370379 -0.006178706 10 1 0.000732993 -0.000804455 -0.001441410 11 1 -0.002204222 0.002097764 0.000476519 12 6 0.009157563 -0.000325105 0.009467583 13 1 -0.000009716 0.001126818 -0.003527713 14 1 -0.002995086 -0.001331967 -0.005090057 15 1 0.001529047 -0.000048110 0.000137600 16 1 0.001918651 -0.001124594 0.003774151 ------------------------------------------------------------------- Cartesian Forces: Max 0.012572095 RMS 0.004726137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008355713 RMS 0.002054558 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06008 -0.00685 0.00640 0.00998 0.01135 Eigenvalues --- 0.01344 0.01748 0.02131 0.02415 0.02506 Eigenvalues --- 0.02864 0.03428 0.03541 0.03737 0.03789 Eigenvalues --- 0.04388 0.04470 0.04596 0.05318 0.06177 Eigenvalues --- 0.06273 0.06754 0.09219 0.09756 0.10071 Eigenvalues --- 0.10376 0.14653 0.16717 0.32435 0.36248 Eigenvalues --- 0.38487 0.38703 0.38761 0.38877 0.39335 Eigenvalues --- 0.40278 0.41293 0.42362 0.42994 0.44248 Eigenvalues --- 0.48496 0.73255 Eigenvectors required to have negative eigenvalues: R10 R7 D42 R14 D13 1 -0.67175 -0.56602 0.19030 0.11585 0.11108 D16 D10 D41 D7 D36 1 0.10763 -0.10296 0.10219 -0.09761 0.08539 RFO step: Lambda0=9.430473059D-05 Lambda=-1.54177016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.04384332 RMS(Int)= 0.00144538 Iteration 2 RMS(Cart)= 0.00130375 RMS(Int)= 0.00079841 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00079841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07731 0.00025 0.00000 0.00192 0.00192 2.07923 R2 2.65776 0.00435 0.00000 0.01570 0.01591 2.67367 R3 2.65788 -0.00836 0.00000 -0.04363 -0.04322 2.61466 R4 2.09038 -0.00076 0.00000 -0.00144 -0.00144 2.08894 R5 2.57648 -0.00821 0.00000 -0.02525 -0.02545 2.55102 R6 2.10027 -0.00151 0.00000 -0.00914 -0.00914 2.09112 R7 3.35697 0.00029 0.00000 0.17595 0.17572 3.53269 R8 2.10547 -0.00168 0.00000 -0.00999 -0.00999 2.09548 R9 2.06980 0.00035 0.00000 0.00230 0.00230 2.07210 R10 5.28013 -0.00829 0.00000 -0.18019 -0.18024 5.09989 R11 2.06843 0.00096 0.00000 0.00203 0.00203 2.07047 R12 2.06521 0.00160 0.00000 0.00346 0.00346 2.06867 R13 2.06122 0.00215 0.00000 0.00482 0.00482 2.06604 R14 2.62204 -0.00312 0.00000 -0.03328 -0.03330 2.58873 R15 2.10797 -0.00130 0.00000 -0.00930 -0.00930 2.09867 R16 2.10635 -0.00241 0.00000 -0.01155 -0.01155 2.09480 A1 2.06602 -0.00037 0.00000 -0.01160 -0.01213 2.05388 A2 2.08314 -0.00027 0.00000 0.00821 0.00779 2.09093 A3 2.11560 0.00081 0.00000 0.00377 0.00470 2.12030 A4 2.03230 0.00094 0.00000 -0.00388 -0.00405 2.02825 A5 2.16424 -0.00045 0.00000 0.00177 0.00211 2.16634 A6 2.08011 -0.00039 0.00000 0.00260 0.00241 2.08252 A7 2.03218 0.00167 0.00000 0.03154 0.02911 2.06128 A8 1.84132 -0.00134 0.00000 -0.04717 -0.04734 1.79398 A9 2.02279 0.00163 0.00000 0.03341 0.03095 2.05375 A10 1.82780 -0.00190 0.00000 -0.02719 -0.02616 1.80164 A11 1.92827 0.00079 0.00000 0.02880 0.02630 1.95457 A12 1.77836 -0.00207 0.00000 -0.04579 -0.04537 1.73299 A13 2.11400 -0.00030 0.00000 -0.00359 -0.00352 2.11048 A14 1.62635 -0.00030 0.00000 0.00395 0.00375 1.63010 A15 2.14125 0.00065 0.00000 0.01067 0.01054 2.15179 A16 2.00886 0.00073 0.00000 0.00754 0.00764 2.01650 A17 2.02596 -0.00034 0.00000 -0.00798 -0.00801 2.01795 A18 1.13271 -0.00026 0.00000 0.00467 0.00469 1.13740 A19 1.72190 -0.00046 0.00000 -0.02794 -0.02834 1.69356 A20 1.25002 -0.00176 0.00000 -0.02118 -0.02061 1.22941 A21 1.74097 0.00179 0.00000 0.04896 0.04854 1.78951 A22 2.01651 0.00073 0.00000 -0.00877 -0.00927 2.00725 A23 2.12098 -0.00055 0.00000 0.00275 0.00313 2.12411 A24 2.14559 -0.00018 0.00000 0.00595 0.00606 2.15165 A25 1.89509 -0.00108 0.00000 -0.01045 -0.01047 1.88461 A26 1.69110 -0.00038 0.00000 -0.04463 -0.04366 1.64743 A27 1.85882 -0.00304 0.00000 -0.06373 -0.06335 1.79547 A28 2.04843 0.00073 0.00000 0.02731 0.02548 2.07391 A29 2.00516 0.00215 0.00000 0.04086 0.03944 2.04461 A30 1.92865 0.00054 0.00000 0.02184 0.01806 1.94670 D1 0.06424 -0.00068 0.00000 -0.02784 -0.02801 0.03623 D2 3.08184 0.00013 0.00000 -0.02307 -0.02337 3.05847 D3 -2.87090 -0.00156 0.00000 -0.03084 -0.03082 -2.90172 D4 0.14670 -0.00076 0.00000 -0.02607 -0.02619 0.12052 D5 0.34162 -0.00296 0.00000 -0.06781 -0.06899 0.27262 D6 -1.67640 -0.00059 0.00000 -0.01894 -0.01935 -1.69575 D7 2.65443 0.00198 0.00000 0.05019 0.05123 2.70566 D8 -3.00841 -0.00207 0.00000 -0.06709 -0.06844 -3.07685 D9 1.25676 0.00030 0.00000 -0.01822 -0.01879 1.23797 D10 -0.69560 0.00287 0.00000 0.05091 0.05179 -0.64381 D11 -2.93993 -0.00079 0.00000 -0.04636 -0.04626 -2.98620 D12 -0.81070 -0.00024 0.00000 -0.03558 -0.03549 -0.84620 D13 0.27181 -0.00094 0.00000 -0.03010 -0.03004 0.24177 D14 0.07448 0.00013 0.00000 -0.04189 -0.04192 0.03256 D15 2.20371 0.00068 0.00000 -0.03112 -0.03115 2.17256 D16 -2.99696 -0.00003 0.00000 -0.02563 -0.02570 -3.02266 D17 -1.47975 0.00121 0.00000 0.05759 0.05679 -1.42296 D18 2.67507 0.00096 0.00000 0.05194 0.05183 2.72690 D19 0.68862 0.00132 0.00000 0.06203 0.06115 0.74978 D20 2.64960 0.00091 0.00000 0.05852 0.05800 2.70761 D21 0.52124 0.00067 0.00000 0.05286 0.05304 0.57428 D22 -1.46521 0.00102 0.00000 0.06295 0.06237 -1.40284 D23 0.63976 0.00153 0.00000 0.05453 0.05454 0.69431 D24 -1.48860 0.00128 0.00000 0.04887 0.04958 -1.43902 D25 2.80814 0.00164 0.00000 0.05896 0.05891 2.86704 D26 2.55728 0.00032 0.00000 0.04010 0.03972 2.59700 D27 -1.73384 0.00119 0.00000 0.03875 0.03890 -1.69494 D28 0.38873 0.00050 0.00000 0.03115 0.03116 0.41989 D29 -1.51447 0.00008 0.00000 0.04149 0.04116 -1.47331 D30 0.47760 0.00095 0.00000 0.04013 0.04034 0.51794 D31 2.60017 0.00026 0.00000 0.03253 0.03260 2.63277 D32 0.37852 -0.00065 0.00000 0.03131 0.03096 0.40948 D33 2.37059 0.00022 0.00000 0.02995 0.03014 2.40074 D34 -1.79003 -0.00047 0.00000 0.02235 0.02241 -1.76762 D35 0.55618 -0.00020 0.00000 -0.03165 -0.03253 0.52365 D36 2.44908 -0.00100 0.00000 -0.07961 -0.08073 2.36835 D37 -1.52247 0.00307 0.00000 0.03091 0.03123 -1.49124 D38 -1.30317 -0.00067 0.00000 -0.03217 -0.03270 -1.33587 D39 0.58973 -0.00148 0.00000 -0.08013 -0.08090 0.50883 D40 2.90136 0.00260 0.00000 0.03039 0.03106 2.93243 D41 1.85372 -0.00118 0.00000 -0.02633 -0.02680 1.82691 D42 -2.53657 -0.00198 0.00000 -0.07429 -0.07500 -2.61157 D43 -0.22493 0.00209 0.00000 0.03623 0.03696 -0.18798 Item Value Threshold Converged? Maximum Force 0.008356 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.150658 0.001800 NO RMS Displacement 0.044081 0.001200 NO Predicted change in Energy=-5.735899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.355847 0.793786 0.414403 2 1 0 -4.330871 0.596954 0.884725 3 6 0 -2.986511 2.143819 0.207565 4 1 0 -3.699637 2.906258 0.570997 5 6 0 -2.443526 -0.235820 0.266140 6 1 0 -2.806960 -1.274767 0.380212 7 6 0 -1.786903 2.535843 -0.271604 8 1 0 -1.500658 3.594320 -0.276404 9 6 0 -0.410744 0.966230 1.438873 10 1 0 0.444104 0.771061 0.783511 11 1 0 -0.464773 1.982775 1.837653 12 6 0 -1.321464 -0.010465 1.744289 13 1 0 -0.986527 -1.069219 1.758987 14 1 0 -2.034813 0.202140 2.565719 15 1 0 -1.075934 1.850639 -0.746424 16 1 0 -1.692236 -0.145406 -0.544418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100281 0.000000 3 C 1.414843 2.158388 0.000000 4 H 2.145986 2.414491 1.105417 0.000000 5 C 1.383618 2.153655 2.441505 3.397560 0.000000 6 H 2.140411 2.465801 3.427649 4.279515 1.106575 7 C 2.442735 3.401200 1.349943 2.122672 2.898696 8 H 3.429568 4.282818 2.132121 2.455000 3.981624 9 C 3.122965 3.976285 3.088270 3.915832 2.636746 10 H 3.817903 4.779220 3.739692 4.666350 3.101595 11 H 3.434770 4.216075 3.007040 3.594661 3.362630 12 C 2.560104 3.188157 3.126475 3.942030 1.869421 13 H 3.300359 3.837330 4.090288 4.957490 2.246328 14 H 2.592939 2.872890 3.199490 3.750041 2.376324 15 H 2.768115 3.850583 2.155540 3.119896 2.692379 16 H 2.137527 3.091269 2.735174 3.819224 1.108881 6 7 8 9 10 6 H 0.000000 7 C 3.998266 0.000000 8 H 5.083855 1.096509 0.000000 9 C 3.447417 2.698746 3.322190 0.000000 10 H 3.862316 3.033993 3.588358 1.094695 0.000000 11 H 4.268672 2.550074 2.852959 1.093302 1.845406 12 C 2.380308 3.280876 4.136398 1.369899 2.156643 13 H 2.292869 4.214306 5.114269 2.139404 2.526834 14 H 2.748437 3.682123 4.457563 2.119249 3.105635 15 H 3.746188 1.095644 1.855191 2.449527 2.411785 16 H 1.836575 2.696755 3.754209 2.609867 2.677174 11 12 13 14 15 11 H 0.000000 12 C 2.171554 0.000000 13 H 3.097271 1.110567 0.000000 14 H 2.483097 1.108519 1.834686 0.000000 15 H 2.658653 3.118918 3.848460 3.821948 0.000000 16 H 3.422001 2.322470 2.580142 3.148190 2.098769 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 0.656966 -1.217998 -0.170238 2 1 0 0.796002 -2.078302 -0.841925 3 6 0 1.526843 -0.113420 -0.328357 4 1 0 2.265192 -0.186815 -1.147748 5 6 0 -0.476834 -1.137755 0.618724 6 1 0 -1.083963 -2.053041 0.753466 7 6 0 1.415262 1.042869 0.359313 8 1 0 2.024164 1.915969 0.096128 9 6 0 -1.226476 1.272940 -0.142207 10 1 0 -1.494871 1.787216 0.786146 11 1 0 -0.663841 1.876929 -0.859109 12 6 0 -1.597926 -0.024017 -0.380012 13 1 0 -2.532155 -0.406856 0.082598 14 1 0 -1.469062 -0.405817 -1.412696 15 1 0 0.786032 1.154960 1.249223 16 1 0 -0.414505 -0.539951 1.550582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7412344 3.3306455 2.3081097 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 141.2117405071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.009341 -0.000518 0.006720 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) = 0.125717454153 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.002034824 -0.004898101 0.003567078 2 1 -0.000506685 -0.000081827 -0.000182641 3 6 -0.001694413 0.005794143 0.002088027 4 1 -0.000589610 0.000068631 -0.001327157 5 6 -0.018978196 -0.001546796 -0.022959147 6 1 0.001256275 0.000523352 0.004108681 7 6 0.003161215 -0.001709035 0.001335716 8 1 0.001092663 0.000212755 -0.000333452 9 6 -0.003296061 0.002582711 -0.004232771 10 1 0.000692504 -0.000761128 -0.000798249 11 1 -0.002440097 0.001205017 -0.000042254 12 6 0.018675057 -0.000390290 0.023220438 13 1 -0.001041336 0.000293386 -0.005020271 14 1 -0.002981858 -0.000336390 -0.003017207 15 1 0.000992342 0.000115460 -0.000387814 16 1 0.003623377 -0.001071889 0.003981025 ------------------------------------------------------------------- Cartesian Forces: Max 0.023220438 RMS 0.006482265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015867035 RMS 0.002267970 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07466 -0.00779 0.00653 0.01060 0.01143 Eigenvalues --- 0.01471 0.01785 0.02216 0.02404 0.02554 Eigenvalues --- 0.02866 0.03407 0.03565 0.03744 0.03781 Eigenvalues --- 0.04395 0.04468 0.04727 0.05315 0.06151 Eigenvalues --- 0.06294 0.06737 0.09185 0.09836 0.10180 Eigenvalues --- 0.10400 0.14619 0.16704 0.32481 0.36318 Eigenvalues --- 0.38487 0.38703 0.38761 0.38877 0.39327 Eigenvalues --- 0.40282 0.41294 0.42367 0.43019 0.44234 Eigenvalues --- 0.48472 0.73310 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D36 D39 1 -0.72695 -0.41432 0.22530 0.15425 0.14237 D10 D7 R14 A12 D13 1 -0.13964 -0.13517 0.12510 0.11020 0.10176 RFO step: Lambda0=3.247283274D-03 Lambda=-1.62789061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.03134137 RMS(Int)= 0.00785824 Iteration 2 RMS(Cart)= 0.01109821 RMS(Int)= 0.00031509 Iteration 3 RMS(Cart)= 0.00002494 RMS(Int)= 0.00031473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 0.00039 0.00000 -0.00064 -0.00064 2.07859 R2 2.67367 0.00570 0.00000 -0.00498 -0.00478 2.66889 R3 2.61466 -0.00092 0.00000 0.00198 0.00232 2.61698 R4 2.08894 -0.00001 0.00000 -0.00210 -0.00210 2.08683 R5 2.55102 0.00327 0.00000 0.01644 0.01632 2.56734 R6 2.09112 -0.00048 0.00000 -0.00552 -0.00552 2.08560 R7 3.53269 0.01587 0.00000 0.05878 0.05885 3.59155 R8 2.09548 -0.00054 0.00000 -0.00487 -0.00487 2.09061 R9 2.07210 0.00049 0.00000 -0.00010 -0.00010 2.07200 R10 5.09989 -0.00230 0.00000 -0.27688 -0.27713 4.82276 R11 2.07047 0.00074 0.00000 -0.00006 -0.00006 2.07040 R12 2.06867 0.00115 0.00000 0.00007 0.00007 2.06874 R13 2.06604 0.00123 0.00000 0.00112 0.00112 2.06716 R14 2.58873 -0.00003 0.00000 0.01191 0.01184 2.60058 R15 2.09867 -0.00066 0.00000 -0.00678 -0.00678 2.09189 R16 2.09480 -0.00038 0.00000 -0.00452 -0.00452 2.09028 A1 2.05388 -0.00021 0.00000 0.00645 0.00625 2.06013 A2 2.09093 0.00032 0.00000 0.00486 0.00465 2.09558 A3 2.12030 -0.00003 0.00000 -0.01133 -0.01091 2.10939 A4 2.02825 0.00071 0.00000 0.00916 0.00921 2.03746 A5 2.16634 -0.00111 0.00000 -0.00787 -0.00796 2.15838 A6 2.08252 0.00045 0.00000 -0.00155 -0.00151 2.08101 A7 2.06128 0.00128 0.00000 0.01678 0.01650 2.07778 A8 1.79398 -0.00096 0.00000 -0.01876 -0.01863 1.77535 A9 2.05375 0.00222 0.00000 0.00787 0.00718 2.06093 A10 1.80164 -0.00134 0.00000 0.00338 0.00347 1.80511 A11 1.95457 0.00053 0.00000 0.00656 0.00627 1.96084 A12 1.73299 -0.00383 0.00000 -0.03174 -0.03177 1.70122 A13 2.11048 0.00001 0.00000 -0.01026 -0.01018 2.10030 A14 1.63010 0.00126 0.00000 0.03231 0.03228 1.66238 A15 2.15179 0.00066 0.00000 0.00780 0.00606 2.15785 A16 2.01650 -0.00112 0.00000 -0.02280 -0.02279 1.99371 A17 2.01795 -0.00068 0.00000 -0.00165 -0.00144 2.01651 A18 1.13740 -0.00008 0.00000 0.03912 0.03923 1.17663 A19 1.69356 -0.00153 0.00000 -0.02164 -0.02166 1.67190 A20 1.22941 -0.00172 0.00000 0.01745 0.01783 1.24723 A21 1.78951 0.00309 0.00000 0.04547 0.04533 1.83484 A22 2.00725 0.00058 0.00000 0.00470 0.00469 2.01193 A23 2.12411 -0.00034 0.00000 -0.00570 -0.00557 2.11854 A24 2.15165 -0.00023 0.00000 0.00013 -0.00105 2.15060 A25 1.88461 -0.00224 0.00000 -0.01990 -0.01999 1.86462 A26 1.64743 -0.00073 0.00000 -0.00458 -0.00424 1.64319 A27 1.79547 -0.00176 0.00000 -0.00985 -0.01006 1.78541 A28 2.07391 0.00119 0.00000 0.01149 0.01123 2.08514 A29 2.04461 0.00156 0.00000 0.00196 0.00170 2.04631 A30 1.94670 0.00045 0.00000 0.01103 0.01084 1.95755 D1 0.03623 -0.00109 0.00000 -0.01212 -0.01209 0.02414 D2 3.05847 -0.00062 0.00000 -0.01465 -0.01464 3.04383 D3 -2.90172 -0.00160 0.00000 -0.01267 -0.01265 -2.91437 D4 0.12052 -0.00113 0.00000 -0.01521 -0.01520 0.10532 D5 0.27262 -0.00334 0.00000 -0.03576 -0.03589 0.23673 D6 -1.69575 -0.00166 0.00000 -0.03514 -0.03511 -1.73086 D7 2.70566 0.00264 0.00000 0.01145 0.01157 2.71723 D8 -3.07685 -0.00289 0.00000 -0.03506 -0.03518 -3.11203 D9 1.23797 -0.00120 0.00000 -0.03444 -0.03441 1.20356 D10 -0.64381 0.00309 0.00000 0.01215 0.01227 -0.63154 D11 -2.98620 -0.00040 0.00000 -0.00568 -0.00567 -2.99187 D12 -0.84620 -0.00086 0.00000 -0.01466 -0.01475 -0.86095 D13 0.24177 -0.00025 0.00000 0.05416 0.05426 0.29603 D14 0.03256 0.00010 0.00000 -0.00763 -0.00761 0.02495 D15 2.17256 -0.00036 0.00000 -0.01661 -0.01669 2.15587 D16 -3.02266 0.00025 0.00000 0.05222 0.05232 -2.97034 D17 -1.42296 0.00094 0.00000 0.03417 0.03386 -1.38911 D18 2.72690 0.00061 0.00000 0.02948 0.02917 2.75606 D19 0.74978 0.00067 0.00000 0.02108 0.02085 0.77063 D20 2.70761 0.00050 0.00000 0.02215 0.02209 2.72970 D21 0.57428 0.00017 0.00000 0.01746 0.01740 0.59169 D22 -1.40284 0.00023 0.00000 0.00906 0.00909 -1.39375 D23 0.69431 0.00161 0.00000 0.02488 0.02500 0.71931 D24 -1.43902 0.00128 0.00000 0.02019 0.02031 -1.41870 D25 2.86704 0.00134 0.00000 0.01179 0.01200 2.87905 D26 2.59700 -0.00037 0.00000 0.00783 0.00818 2.60518 D27 -1.69494 0.00080 0.00000 0.01964 0.01966 -1.67528 D28 0.41989 -0.00039 0.00000 0.00779 0.00841 0.42830 D29 -1.47331 -0.00003 0.00000 0.00650 0.00656 -1.46675 D30 0.51794 0.00113 0.00000 0.01831 0.01804 0.53598 D31 2.63277 -0.00006 0.00000 0.00646 0.00679 2.63956 D32 0.40948 -0.00047 0.00000 0.02596 0.02538 0.43487 D33 2.40074 0.00070 0.00000 0.03777 0.03686 2.43760 D34 -1.76762 -0.00050 0.00000 0.02592 0.02561 -1.74201 D35 0.52365 -0.00070 0.00000 -0.01098 -0.01128 0.51238 D36 2.36835 -0.00250 0.00000 -0.02421 -0.02445 2.34390 D37 -1.49124 0.00222 0.00000 0.01477 0.01466 -1.47658 D38 -1.33587 -0.00084 0.00000 -0.01394 -0.01405 -1.34991 D39 0.50883 -0.00264 0.00000 -0.02717 -0.02722 0.48161 D40 2.93243 0.00208 0.00000 0.01181 0.01189 2.94431 D41 1.82691 -0.00085 0.00000 0.03810 0.03787 1.86479 D42 -2.61157 -0.00266 0.00000 0.02486 0.02470 -2.58687 D43 -0.18798 0.00206 0.00000 0.06385 0.06381 -0.12417 Item Value Threshold Converged? Maximum Force 0.015867 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.124160 0.001800 NO RMS Displacement 0.040866 0.001200 NO Predicted change in Energy=-3.586483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.371117 0.786170 0.411991 2 1 0 -4.352593 0.597696 0.871398 3 6 0 -2.971315 2.128053 0.227220 4 1 0 -3.668659 2.907533 0.581632 5 6 0 -2.468919 -0.252243 0.252186 6 1 0 -2.820154 -1.291139 0.376213 7 6 0 -1.743318 2.492513 -0.225468 8 1 0 -1.440065 3.546163 -0.216648 9 6 0 -0.446610 1.015695 1.402644 10 1 0 0.403477 0.836764 0.736481 11 1 0 -0.507742 2.024495 1.821204 12 6 0 -1.316666 0.004786 1.741613 13 1 0 -0.958672 -1.042691 1.747592 14 1 0 -2.032050 0.205879 2.560948 15 1 0 -1.056254 1.807520 -0.734475 16 1 0 -1.702640 -0.159048 -0.540304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099943 0.000000 3 C 1.412313 2.159835 0.000000 4 H 2.148834 2.426330 1.104303 0.000000 5 C 1.384847 2.157324 2.432865 3.395894 0.000000 6 H 2.149431 2.482192 3.425773 4.288473 1.103654 7 C 2.442885 3.406136 1.358578 2.128518 2.878947 8 H 3.426618 4.284872 2.133726 2.451884 3.963110 9 C 3.096258 3.964045 2.998849 3.825534 2.649709 10 H 3.788853 4.763986 3.649109 4.571034 3.109845 11 H 3.423192 4.209604 2.936102 3.508232 3.389922 12 C 2.568895 3.213358 3.088610 3.911952 1.900564 13 H 3.308844 3.870050 4.051651 4.930290 2.267574 14 H 2.597663 2.897071 3.165952 3.727615 2.393974 15 H 2.777792 3.861134 2.166808 3.125192 2.685470 16 H 2.141055 3.096420 2.725704 3.811547 1.106305 6 7 8 9 10 6 H 0.000000 7 C 3.979651 0.000000 8 H 5.065138 1.096457 0.000000 9 C 3.465365 2.552095 3.164226 0.000000 10 H 3.879376 2.876731 3.412908 1.094732 0.000000 11 H 4.292864 2.436094 2.708789 1.093895 1.848688 12 C 2.409194 3.200035 4.048625 1.376166 2.159020 13 H 2.325408 4.123869 5.014734 2.148988 2.531826 14 H 2.763193 3.616099 4.384402 2.123933 3.107810 15 H 3.734522 1.095610 1.854275 2.359222 2.288427 16 H 1.835884 2.670497 3.728577 2.594740 2.656605 11 12 13 14 15 11 H 0.000000 12 C 2.177135 0.000000 13 H 3.101030 1.106979 0.000000 14 H 2.485579 1.106130 1.836468 0.000000 15 H 2.622868 3.073870 3.780725 3.791734 0.000000 16 H 3.431087 2.320120 2.562962 3.139975 2.079160 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 0.660335 -1.232660 -0.174926 2 1 0 0.817088 -2.088407 -0.847978 3 6 0 1.501974 -0.108303 -0.323569 4 1 0 2.254783 -0.154379 -1.130192 5 6 0 -0.475050 -1.170509 0.615542 6 1 0 -1.096193 -2.075145 0.733305 7 6 0 1.340824 1.049799 0.368216 8 1 0 1.935085 1.935019 0.112365 9 6 0 -1.150274 1.278728 -0.136965 10 1 0 -1.405562 1.791367 0.796023 11 1 0 -0.591880 1.878378 -0.861687 12 6 0 -1.584028 -0.001981 -0.392849 13 1 0 -2.522426 -0.362032 0.071020 14 1 0 -1.454221 -0.384317 -1.422652 15 1 0 0.733473 1.134895 1.276095 16 1 0 -0.432837 -0.565825 1.541007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6577585 3.4844683 2.3628173 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 141.6484923766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004190 0.003738 0.001088 Ang= -0.66 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) = 0.122961248917 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0057 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 0.003085837 -0.003650492 0.002535699 2 1 -0.000427776 -0.000151831 -0.000327222 3 6 0.002716944 0.004855345 -0.000455382 4 1 -0.000502047 0.000100961 -0.000802493 5 6 -0.016556540 -0.000563544 -0.018327997 6 1 0.000239057 0.000107108 0.003967811 7 6 -0.002361176 -0.003687127 0.002303699 8 1 0.001846510 0.000083165 0.000687746 9 6 -0.006115427 -0.000617610 -0.001117621 10 1 0.000826281 -0.000640581 -0.000582751 11 1 -0.001790374 0.000420434 0.000868193 12 6 0.019348120 0.005788158 0.017776492 13 1 -0.000605630 -0.000354351 -0.004999940 14 1 -0.002863514 -0.000620400 -0.001923181 15 1 -0.000072276 0.000304755 -0.001573710 16 1 0.003232011 -0.001373991 0.001970656 ------------------------------------------------------------------- Cartesian Forces: Max 0.019348120 RMS 0.005666445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013912527 RMS 0.001989721 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07163 -0.00114 0.00660 0.01066 0.01185 Eigenvalues --- 0.01490 0.01785 0.02292 0.02542 0.02708 Eigenvalues --- 0.02878 0.03413 0.03651 0.03766 0.03793 Eigenvalues --- 0.04425 0.04537 0.04730 0.05392 0.06149 Eigenvalues --- 0.06373 0.06735 0.09210 0.09834 0.10160 Eigenvalues --- 0.10419 0.14733 0.16690 0.33009 0.36429 Eigenvalues --- 0.38490 0.38704 0.38762 0.38878 0.39343 Eigenvalues --- 0.40283 0.41294 0.42370 0.43036 0.44245 Eigenvalues --- 0.48559 0.73499 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D36 D39 1 -0.75727 -0.32231 0.22524 0.16669 0.15713 D10 D7 A12 R14 D5 1 -0.15201 -0.14713 0.12505 0.11639 0.10259 RFO step: Lambda0=3.086318646D-03 Lambda=-9.42627156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.03710100 RMS(Int)= 0.00690822 Iteration 2 RMS(Cart)= 0.00970045 RMS(Int)= 0.00064636 Iteration 3 RMS(Cart)= 0.00001968 RMS(Int)= 0.00064626 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07859 0.00027 0.00000 -0.00077 -0.00077 2.07783 R2 2.66889 0.00324 0.00000 -0.00868 -0.00830 2.66059 R3 2.61698 -0.00234 0.00000 0.00290 0.00350 2.62048 R4 2.08683 0.00013 0.00000 -0.00095 -0.00095 2.08588 R5 2.56734 -0.00233 0.00000 -0.00107 -0.00127 2.56607 R6 2.08560 0.00027 0.00000 -0.00272 -0.00272 2.08288 R7 3.59155 0.01391 0.00000 0.02835 0.02819 3.61974 R8 2.09061 0.00071 0.00000 -0.00062 -0.00062 2.08999 R9 2.07200 0.00060 0.00000 0.00173 0.00173 2.07373 R10 4.82276 -0.00125 0.00000 -0.26634 -0.26657 4.55619 R11 2.07040 0.00050 0.00000 -0.00079 -0.00079 2.06961 R12 2.06874 0.00110 0.00000 0.00241 0.00241 2.07115 R13 2.06716 0.00082 0.00000 0.00100 0.00100 2.06817 R14 2.60058 -0.00544 0.00000 -0.00607 -0.00624 2.59434 R15 2.09189 0.00011 0.00000 -0.00297 -0.00297 2.08892 R16 2.09028 0.00031 0.00000 -0.00170 -0.00170 2.08858 A1 2.06013 -0.00020 0.00000 0.00746 0.00710 2.06724 A2 2.09558 0.00015 0.00000 0.00388 0.00355 2.09913 A3 2.10939 0.00008 0.00000 -0.01079 -0.01010 2.09928 A4 2.03746 0.00032 0.00000 0.00708 0.00716 2.04461 A5 2.15838 -0.00065 0.00000 -0.00914 -0.00934 2.14905 A6 2.08101 0.00032 0.00000 0.00087 0.00094 2.08195 A7 2.07778 0.00084 0.00000 0.00695 0.00675 2.08453 A8 1.77535 -0.00140 0.00000 -0.02712 -0.02731 1.74804 A9 2.06093 0.00170 0.00000 0.00188 0.00181 2.06274 A10 1.80511 -0.00073 0.00000 0.00565 0.00580 1.81091 A11 1.96084 0.00034 0.00000 0.00765 0.00757 1.96841 A12 1.70122 -0.00251 0.00000 -0.00383 -0.00386 1.69737 A13 2.10030 0.00025 0.00000 -0.01169 -0.01154 2.08876 A14 1.66238 0.00103 0.00000 0.03036 0.03034 1.69272 A15 2.15785 0.00059 0.00000 0.01543 0.01178 2.16963 A16 1.99371 -0.00211 0.00000 -0.05745 -0.05790 1.93581 A17 2.01651 -0.00085 0.00000 -0.01125 -0.00948 2.00703 A18 1.17663 0.00110 0.00000 0.08388 0.08378 1.26041 A19 1.67190 -0.00091 0.00000 -0.00654 -0.00660 1.66530 A20 1.24723 -0.00043 0.00000 0.05167 0.05222 1.29946 A21 1.83484 0.00161 0.00000 0.02238 0.02212 1.85696 A22 2.01193 0.00063 0.00000 0.01023 0.00978 2.02171 A23 2.11854 -0.00033 0.00000 -0.01341 -0.01345 2.10509 A24 2.15060 -0.00032 0.00000 -0.00131 -0.00326 2.14735 A25 1.86462 -0.00075 0.00000 0.00891 0.00860 1.87323 A26 1.64319 -0.00141 0.00000 -0.01550 -0.01498 1.62821 A27 1.78541 -0.00168 0.00000 -0.02462 -0.02488 1.76053 A28 2.08514 0.00084 0.00000 0.00749 0.00734 2.09249 A29 2.04631 0.00100 0.00000 0.00858 0.00876 2.05507 A30 1.95755 0.00059 0.00000 0.00268 0.00223 1.95977 D1 0.02414 -0.00080 0.00000 0.00279 0.00273 0.02688 D2 3.04383 -0.00084 0.00000 -0.00847 -0.00849 3.03535 D3 -2.91437 -0.00095 0.00000 -0.00076 -0.00083 -2.91520 D4 0.10532 -0.00099 0.00000 -0.01202 -0.01205 0.09327 D5 0.23673 -0.00289 0.00000 -0.05089 -0.05100 0.18573 D6 -1.73086 -0.00141 0.00000 -0.04235 -0.04237 -1.77323 D7 2.71723 0.00182 0.00000 -0.02196 -0.02196 2.69527 D8 -3.11203 -0.00277 0.00000 -0.04691 -0.04701 3.12414 D9 1.20356 -0.00129 0.00000 -0.03837 -0.03837 1.16519 D10 -0.63154 0.00194 0.00000 -0.01798 -0.01796 -0.64950 D11 -2.99187 0.00056 0.00000 0.02850 0.02838 -2.96349 D12 -0.86095 -0.00120 0.00000 -0.02629 -0.02682 -0.88777 D13 0.29603 0.00074 0.00000 0.09361 0.09390 0.38993 D14 0.02495 0.00052 0.00000 0.01736 0.01731 0.04227 D15 2.15587 -0.00124 0.00000 -0.03743 -0.03788 2.11799 D16 -2.97034 0.00070 0.00000 0.08247 0.08284 -2.88750 D17 -1.38911 0.00081 0.00000 0.03396 0.03372 -1.35538 D18 2.75606 0.00068 0.00000 0.02965 0.02951 2.78558 D19 0.77063 0.00075 0.00000 0.03537 0.03498 0.80561 D20 2.72970 0.00078 0.00000 0.03555 0.03550 2.76520 D21 0.59169 0.00065 0.00000 0.03124 0.03129 0.62298 D22 -1.39375 0.00072 0.00000 0.03695 0.03676 -1.35699 D23 0.71931 0.00142 0.00000 0.02723 0.02725 0.74656 D24 -1.41870 0.00129 0.00000 0.02292 0.02304 -1.39567 D25 2.87905 0.00136 0.00000 0.02864 0.02851 2.90755 D26 2.60518 -0.00010 0.00000 0.01857 0.01924 2.62442 D27 -1.67528 0.00088 0.00000 0.02927 0.02958 -1.64570 D28 0.42830 0.00012 0.00000 0.02873 0.02962 0.45792 D29 -1.46675 -0.00011 0.00000 -0.00202 -0.00150 -1.46824 D30 0.53598 0.00087 0.00000 0.00868 0.00884 0.54483 D31 2.63956 0.00011 0.00000 0.00814 0.00888 2.64844 D32 0.43487 -0.00010 0.00000 0.02955 0.02788 0.46275 D33 2.43760 0.00088 0.00000 0.04025 0.03822 2.47582 D34 -1.74201 0.00011 0.00000 0.03971 0.03826 -1.70375 D35 0.51238 -0.00060 0.00000 -0.01675 -0.01762 0.49475 D36 2.34390 -0.00245 0.00000 -0.02654 -0.02704 2.31686 D37 -1.47658 0.00148 0.00000 0.00315 0.00277 -1.47381 D38 -1.34991 -0.00045 0.00000 -0.01834 -0.01867 -1.36859 D39 0.48161 -0.00231 0.00000 -0.02813 -0.02809 0.45352 D40 2.94431 0.00162 0.00000 0.00157 0.00172 2.94603 D41 1.86479 -0.00018 0.00000 0.05889 0.05836 1.92314 D42 -2.58687 -0.00203 0.00000 0.04910 0.04894 -2.53794 D43 -0.12417 0.00190 0.00000 0.07879 0.07875 -0.04542 Item Value Threshold Converged? Maximum Force 0.013913 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.146981 0.001800 NO RMS Displacement 0.043782 0.001200 NO Predicted change in Energy=-2.495909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.379430 0.777147 0.412324 2 1 0 -4.366616 0.597308 0.861885 3 6 0 -2.951336 2.107875 0.244572 4 1 0 -3.628002 2.903447 0.601727 5 6 0 -2.487809 -0.271028 0.241231 6 1 0 -2.833790 -1.306586 0.392215 7 6 0 -1.707018 2.438393 -0.187100 8 1 0 -1.374890 3.483184 -0.138869 9 6 0 -0.481653 1.072710 1.377014 10 1 0 0.375387 0.901618 0.715620 11 1 0 -0.539329 2.064542 1.836045 12 6 0 -1.314760 0.038038 1.723631 13 1 0 -0.934521 -0.999914 1.721101 14 1 0 -2.045140 0.214888 2.534064 15 1 0 -1.056179 1.772054 -0.763163 16 1 0 -1.728214 -0.185528 -0.558071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099538 0.000000 3 C 1.407922 2.160072 0.000000 4 H 2.149142 2.435469 1.103798 0.000000 5 C 1.386699 2.160818 2.423644 3.392240 0.000000 6 H 2.154082 2.488967 3.419672 4.289410 1.102215 7 C 2.432285 3.400504 1.357906 2.128075 2.852028 8 H 3.412423 4.275537 2.126895 2.441535 3.934104 9 C 3.068404 3.947697 2.907460 3.721852 2.668389 10 H 3.769102 4.754008 3.569877 4.477434 3.130181 11 H 3.427907 4.213063 2.890059 3.430336 3.434370 12 C 2.555127 3.220127 3.024933 3.849718 1.915483 13 H 3.293695 3.881835 3.988236 4.872788 2.265831 14 H 2.568706 2.886465 3.105860 3.669840 2.385195 15 H 2.787311 3.870375 2.172539 3.123659 2.689341 16 H 2.143578 3.096817 2.720287 3.807373 1.105975 6 7 8 9 10 6 H 0.000000 7 C 3.953490 0.000000 8 H 5.035110 1.097371 0.000000 9 C 3.487610 2.411030 2.984319 0.000000 10 H 3.908909 2.740984 3.233900 1.096007 0.000000 11 H 4.325934 2.365667 2.571185 1.094426 1.855923 12 C 2.426548 3.092970 3.916830 1.372864 2.149058 13 H 2.338206 4.007485 4.873559 2.149244 2.518466 14 H 2.743059 3.530303 4.274993 2.125821 3.104398 15 H 3.738023 1.095193 1.849131 2.323687 2.234690 16 H 1.839052 2.650100 3.709450 2.623286 2.688737 11 12 13 14 15 11 H 0.000000 12 C 2.172706 0.000000 13 H 3.091970 1.105410 0.000000 14 H 2.485140 1.105230 1.835791 0.000000 15 H 2.666189 3.042667 3.724268 3.778163 0.000000 16 H 3.494003 2.329612 2.547115 3.134019 2.079860 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 0.672563 -1.234547 -0.186353 2 1 0 0.856108 -2.079936 -0.865037 3 6 0 1.472871 -0.083613 -0.317125 4 1 0 2.230594 -0.085590 -1.119760 5 6 0 -0.464619 -1.209019 0.606804 6 1 0 -1.090120 -2.113086 0.686109 7 6 0 1.252922 1.057109 0.385930 8 1 0 1.799952 1.971369 0.123043 9 6 0 -1.090650 1.276166 -0.136325 10 1 0 -1.357457 1.785094 0.796969 11 1 0 -0.566421 1.885680 -0.878918 12 6 0 -1.549579 0.008910 -0.397481 13 1 0 -2.488209 -0.343840 0.067786 14 1 0 -1.414484 -0.386597 -1.420641 15 1 0 0.702352 1.103008 1.331558 16 1 0 -0.433354 -0.626132 1.546190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906754 3.6714344 2.4334338 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 142.2766381900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006298 0.004006 -0.004180 Ang= -0.98 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) = 0.120801818555 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 0.000382377 0.000701223 0.000449668 2 1 -0.000366126 -0.000213913 -0.000100203 3 6 -0.007278415 -0.000916851 0.002093131 4 1 -0.000558312 0.000155644 -0.000220208 5 6 -0.010056719 -0.001152925 -0.012035587 6 1 -0.000257010 -0.000086775 0.003035002 7 6 0.007367721 0.000051555 -0.000422768 8 1 0.002341538 0.000147752 0.000707953 9 6 -0.000196160 0.007404681 -0.003737937 10 1 0.000996605 0.000522274 -0.000113304 11 1 -0.000349330 0.000174120 0.001788066 12 6 0.007116329 -0.003362918 0.013722747 13 1 0.000654696 -0.000841975 -0.003940519 14 1 -0.001738347 -0.000395575 -0.000146147 15 1 -0.000843118 -0.000539910 -0.002758547 16 1 0.002784271 -0.001646407 0.001678654 ------------------------------------------------------------------- Cartesian Forces: Max 0.013722747 RMS 0.003932186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009792484 RMS 0.001783073 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07280 -0.00319 0.00758 0.01067 0.01192 Eigenvalues --- 0.01503 0.01830 0.02305 0.02561 0.02771 Eigenvalues --- 0.02897 0.03448 0.03735 0.03769 0.03829 Eigenvalues --- 0.04446 0.04616 0.04801 0.05437 0.06153 Eigenvalues --- 0.06448 0.06736 0.09269 0.09849 0.10177 Eigenvalues --- 0.10422 0.14829 0.16683 0.33434 0.36556 Eigenvalues --- 0.38495 0.38707 0.38763 0.38877 0.39388 Eigenvalues --- 0.40289 0.41296 0.42378 0.43159 0.44267 Eigenvalues --- 0.48630 0.73582 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D36 D10 1 -0.74584 -0.33882 0.23099 0.16014 -0.15294 D39 D7 R14 A12 D13 1 0.15246 -0.14603 0.13015 0.11732 0.10345 RFO step: Lambda0=9.566740225D-04 Lambda=-1.11147154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.04513956 RMS(Int)= 0.00332465 Iteration 2 RMS(Cart)= 0.00408728 RMS(Int)= 0.00106533 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00106532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07783 0.00032 0.00000 -0.00006 -0.00006 2.07776 R2 2.66059 0.00103 0.00000 -0.01512 -0.01447 2.64611 R3 2.62048 0.00106 0.00000 0.01018 0.01098 2.63146 R4 2.08588 0.00038 0.00000 -0.00140 -0.00140 2.08448 R5 2.56607 0.00836 0.00000 0.03983 0.03968 2.60575 R6 2.08288 0.00058 0.00000 -0.00168 -0.00168 2.08120 R7 3.61974 0.00979 0.00000 0.06453 0.06422 3.68396 R8 2.08999 0.00057 0.00000 -0.00192 -0.00192 2.08807 R9 2.07373 0.00088 0.00000 0.00064 0.00064 2.07437 R10 4.55619 -0.00100 0.00000 -0.22658 -0.22688 4.32931 R11 2.06961 0.00128 0.00000 0.00124 0.00124 2.07086 R12 2.07115 0.00077 0.00000 0.00094 0.00094 2.07209 R13 2.06817 0.00093 0.00000 0.00099 0.00099 2.06915 R14 2.59434 0.00597 0.00000 0.03570 0.03530 2.62964 R15 2.08892 0.00102 0.00000 -0.00222 -0.00222 2.08670 R16 2.08858 0.00098 0.00000 -0.00205 -0.00205 2.08653 A1 2.06724 -0.00005 0.00000 0.01067 0.01034 2.07758 A2 2.09913 -0.00014 0.00000 -0.00295 -0.00321 2.09592 A3 2.09928 0.00013 0.00000 -0.00861 -0.00800 2.09128 A4 2.04461 -0.00011 0.00000 0.01213 0.01233 2.05694 A5 2.14905 -0.00028 0.00000 -0.01364 -0.01415 2.13490 A6 2.08195 0.00037 0.00000 -0.00080 -0.00067 2.08128 A7 2.08453 0.00021 0.00000 0.00331 0.00315 2.08768 A8 1.74804 0.00030 0.00000 0.00668 0.00670 1.75474 A9 2.06274 0.00132 0.00000 0.01426 0.01408 2.07682 A10 1.81091 -0.00082 0.00000 -0.00505 -0.00504 1.80587 A11 1.96841 0.00030 0.00000 0.00706 0.00652 1.97493 A12 1.69737 -0.00259 0.00000 -0.04438 -0.04433 1.65303 A13 2.08876 0.00085 0.00000 -0.00320 -0.00284 2.08592 A14 1.69272 0.00093 0.00000 0.03879 0.03903 1.73175 A15 2.16963 -0.00037 0.00000 -0.00464 -0.01051 2.15912 A16 1.93581 -0.00232 0.00000 -0.08345 -0.08383 1.85197 A17 2.00703 -0.00060 0.00000 -0.00510 -0.00209 2.00494 A18 1.26041 0.00153 0.00000 0.10473 0.10584 1.36625 A19 1.66530 -0.00119 0.00000 -0.02160 -0.02140 1.64389 A20 1.29946 0.00096 0.00000 0.07416 0.07516 1.37462 A21 1.85696 0.00084 0.00000 0.03194 0.03131 1.88826 A22 2.02171 0.00004 0.00000 0.00765 0.00721 2.02891 A23 2.10509 0.00032 0.00000 -0.01079 -0.01072 2.09437 A24 2.14735 -0.00047 0.00000 -0.00878 -0.01242 2.13492 A25 1.87323 -0.00087 0.00000 -0.00939 -0.01029 1.86294 A26 1.62821 -0.00060 0.00000 -0.00866 -0.00793 1.62027 A27 1.76053 -0.00056 0.00000 -0.00371 -0.00386 1.75667 A28 2.09249 0.00038 0.00000 -0.00420 -0.00427 2.08821 A29 2.05507 0.00029 0.00000 -0.00246 -0.00236 2.05271 A30 1.95977 0.00061 0.00000 0.02135 0.02122 1.98099 D1 0.02688 -0.00027 0.00000 0.01082 0.01068 0.03755 D2 3.03535 -0.00045 0.00000 -0.00936 -0.00946 3.02589 D3 -2.91520 0.00007 0.00000 0.01611 0.01585 -2.89935 D4 0.09327 -0.00011 0.00000 -0.00407 -0.00429 0.08898 D5 0.18573 -0.00169 0.00000 -0.03881 -0.03897 0.14675 D6 -1.77323 -0.00097 0.00000 -0.03860 -0.03875 -1.81197 D7 2.69527 0.00148 0.00000 0.00517 0.00519 2.70046 D8 3.12414 -0.00202 0.00000 -0.04266 -0.04265 3.08149 D9 1.16519 -0.00131 0.00000 -0.04245 -0.04243 1.12276 D10 -0.64950 0.00115 0.00000 0.00132 0.00151 -0.64799 D11 -2.96349 0.00078 0.00000 0.05263 0.05243 -2.91106 D12 -0.88777 -0.00103 0.00000 -0.02422 -0.02461 -0.91238 D13 0.38993 0.00149 0.00000 0.12941 0.12898 0.51891 D14 0.04227 0.00056 0.00000 0.03294 0.03295 0.07521 D15 2.11799 -0.00125 0.00000 -0.04390 -0.04410 2.07389 D16 -2.88750 0.00127 0.00000 0.10973 0.10949 -2.77800 D17 -1.35538 0.00084 0.00000 0.05439 0.05444 -1.30094 D18 2.78558 0.00091 0.00000 0.06499 0.06485 2.85043 D19 0.80561 0.00050 0.00000 0.04559 0.04543 0.85104 D20 2.76520 0.00080 0.00000 0.04990 0.05013 2.81533 D21 0.62298 0.00087 0.00000 0.06050 0.06054 0.68352 D22 -1.35699 0.00046 0.00000 0.04110 0.04112 -1.31587 D23 0.74656 0.00156 0.00000 0.05847 0.05851 0.80507 D24 -1.39567 0.00163 0.00000 0.06907 0.06892 -1.32674 D25 2.90755 0.00123 0.00000 0.04967 0.04950 2.95706 D26 2.62442 -0.00015 0.00000 0.02320 0.02444 2.64886 D27 -1.64570 0.00018 0.00000 0.03483 0.03505 -1.61065 D28 0.45792 -0.00026 0.00000 0.03398 0.03568 0.49360 D29 -1.46824 0.00038 0.00000 0.00581 0.00682 -1.46142 D30 0.54483 0.00071 0.00000 0.01744 0.01743 0.56226 D31 2.64844 0.00026 0.00000 0.01659 0.01806 2.66651 D32 0.46275 0.00063 0.00000 0.04696 0.04426 0.50700 D33 2.47582 0.00096 0.00000 0.05859 0.05487 2.53069 D34 -1.70375 0.00051 0.00000 0.05774 0.05550 -1.64825 D35 0.49475 -0.00120 0.00000 -0.04450 -0.04533 0.44942 D36 2.31686 -0.00236 0.00000 -0.06358 -0.06395 2.25290 D37 -1.47381 -0.00004 0.00000 -0.03186 -0.03206 -1.50587 D38 -1.36859 -0.00045 0.00000 -0.03464 -0.03498 -1.40356 D39 0.45352 -0.00161 0.00000 -0.05372 -0.05360 0.39992 D40 2.94603 0.00071 0.00000 -0.02200 -0.02170 2.92433 D41 1.92314 0.00039 0.00000 0.06309 0.06217 1.98532 D42 -2.53794 -0.00077 0.00000 0.04402 0.04355 -2.49439 D43 -0.04542 0.00155 0.00000 0.07573 0.07545 0.03003 Item Value Threshold Converged? Maximum Force 0.009792 0.000450 NO RMS Force 0.001783 0.000300 NO Maximum Displacement 0.153218 0.001800 NO RMS Displacement 0.046657 0.001200 NO Predicted change in Energy=-4.169644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.407654 0.778724 0.395743 2 1 0 -4.404062 0.603258 0.826198 3 6 0 -2.954957 2.095098 0.244222 4 1 0 -3.608895 2.909132 0.599821 5 6 0 -2.519230 -0.281715 0.236847 6 1 0 -2.865078 -1.312462 0.412538 7 6 0 -1.670634 2.390986 -0.161173 8 1 0 -1.293811 3.416817 -0.058018 9 6 0 -0.506804 1.130534 1.357154 10 1 0 0.353319 0.980216 0.693895 11 1 0 -0.557143 2.094528 1.873967 12 6 0 -1.301057 0.047976 1.722709 13 1 0 -0.884865 -0.973925 1.679895 14 1 0 -2.020323 0.196291 2.547205 15 1 0 -1.075989 1.745266 -0.817170 16 1 0 -1.736116 -0.212577 -0.539609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099504 0.000000 3 C 1.400262 2.159673 0.000000 4 H 2.149601 2.449610 1.103058 0.000000 5 C 1.392507 2.164048 2.416434 3.391257 0.000000 6 H 2.160493 2.491901 3.412898 4.290710 1.101325 7 C 2.434498 3.412111 1.378906 2.145797 2.832290 8 H 3.410831 4.286212 2.144224 2.459698 3.907395 9 C 3.076201 3.968445 2.857001 3.655124 2.701740 10 H 3.778149 4.774125 3.519923 4.407801 3.170631 11 H 3.470144 4.256817 2.899238 3.405910 3.489481 12 C 2.594723 3.277303 3.018612 3.843594 1.949470 13 H 3.329458 3.949817 3.970560 4.864672 2.287509 14 H 2.625396 2.968114 3.127737 3.698023 2.411463 15 H 2.800361 3.883414 2.186197 3.126989 2.702323 16 H 2.156756 3.106276 2.724945 3.814533 1.104957 6 7 8 9 10 6 H 0.000000 7 C 3.933366 0.000000 8 H 5.005635 1.097709 0.000000 9 C 3.524484 2.290973 2.801638 0.000000 10 H 3.961516 2.611091 3.035693 1.096504 0.000000 11 H 4.366912 2.338706 2.454321 1.094948 1.860968 12 C 2.452245 3.029075 3.810529 1.391546 2.159743 13 H 2.375299 3.915303 4.739852 2.162370 2.514749 14 H 2.747135 3.503466 4.205566 2.140039 3.111827 15 H 3.750030 1.095851 1.848740 2.330140 2.216200 16 H 1.841436 2.631737 3.687826 2.629233 2.703705 11 12 13 14 15 11 H 0.000000 12 C 2.182810 0.000000 13 H 3.092001 1.104233 0.000000 14 H 2.489467 1.104144 1.846862 0.000000 15 H 2.762861 3.063076 3.696737 3.822317 0.000000 16 H 3.540911 2.318458 2.496093 3.126718 2.084696 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 0.789493 -1.193469 -0.192252 2 1 0 1.055919 -2.020788 -0.865653 3 6 0 1.465523 0.026716 -0.314168 4 1 0 2.220550 0.120029 -1.112895 5 6 0 -0.358004 -1.273994 0.592504 6 1 0 -0.919115 -2.220436 0.640650 7 6 0 1.098237 1.147613 0.400025 8 1 0 1.507372 2.126473 0.118232 9 6 0 -1.128294 1.211092 -0.135779 10 1 0 -1.421245 1.705984 0.797807 11 1 0 -0.703377 1.855184 -0.912633 12 6 0 -1.549752 -0.089350 -0.395821 13 1 0 -2.449341 -0.483227 0.109087 14 1 0 -1.416183 -0.475088 -1.421735 15 1 0 0.629917 1.111461 1.390105 16 1 0 -0.407706 -0.691240 1.529979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5080614 3.7682773 2.4519974 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 142.2965063001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 -0.004663 0.001610 -0.038676 Ang= -4.47 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) = 0.117356025094 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0055 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 0.003227323 0.005906112 0.000193880 2 1 -0.000437222 -0.000070995 -0.000596301 3 6 0.001106980 -0.002675260 -0.000468568 4 1 0.000057363 0.000079645 -0.000550937 5 6 0.000478407 -0.001265342 -0.000394513 6 1 -0.000815274 0.000243505 0.002091052 7 6 0.001225243 -0.005770099 0.007069374 8 1 0.000948431 -0.000137644 0.000120266 9 6 -0.009539168 0.003120316 -0.004322506 10 1 0.000933190 0.000397673 0.000777585 11 1 0.000802944 -0.000848959 0.003140157 12 6 0.003533652 0.003532931 -0.000644933 13 1 0.000872588 0.000225264 -0.002001509 14 1 -0.000658939 -0.000914880 -0.000523205 15 1 -0.002128370 -0.000477566 -0.003269271 16 1 0.000392851 -0.001344704 -0.000620572 ------------------------------------------------------------------- Cartesian Forces: Max 0.009539168 RMS 0.002619660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005499560 RMS 0.001275735 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07931 0.00343 0.00753 0.01142 0.01200 Eigenvalues --- 0.01504 0.01826 0.02313 0.02583 0.02805 Eigenvalues --- 0.02984 0.03467 0.03754 0.03782 0.03878 Eigenvalues --- 0.04472 0.04743 0.04945 0.05484 0.06155 Eigenvalues --- 0.06516 0.06769 0.09349 0.09872 0.10190 Eigenvalues --- 0.10422 0.14942 0.16690 0.33748 0.36585 Eigenvalues --- 0.38496 0.38707 0.38766 0.38877 0.39436 Eigenvalues --- 0.40290 0.41300 0.42382 0.43205 0.44321 Eigenvalues --- 0.48698 0.73823 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D10 1 -0.68589 -0.43752 0.23842 0.15807 -0.14577 D16 D7 R14 D41 D36 1 0.14240 -0.13926 0.12616 0.12333 0.11753 RFO step: Lambda0=2.841001984D-04 Lambda=-6.07198591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04671918 RMS(Int)= 0.00144906 Iteration 2 RMS(Cart)= 0.00128235 RMS(Int)= 0.00083457 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00083457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00017 0.00000 0.00159 0.00159 2.07935 R2 2.64611 -0.00475 0.00000 -0.00781 -0.00709 2.63902 R3 2.63146 0.00043 0.00000 -0.00586 -0.00472 2.62674 R4 2.08448 -0.00015 0.00000 -0.00046 -0.00046 2.08402 R5 2.60575 -0.00355 0.00000 0.00573 0.00531 2.61107 R6 2.08120 0.00036 0.00000 -0.00486 -0.00486 2.07635 R7 3.68396 -0.00156 0.00000 0.16847 0.16812 3.85209 R8 2.08807 0.00063 0.00000 -0.00432 -0.00432 2.08375 R9 2.07437 0.00021 0.00000 0.00163 0.00163 2.07600 R10 4.32931 -0.00550 0.00000 -0.17597 -0.17632 4.15299 R11 2.07086 0.00108 0.00000 0.00372 0.00372 2.07457 R12 2.07209 0.00021 0.00000 0.00384 0.00384 2.07593 R13 2.06915 0.00070 0.00000 0.00448 0.00448 2.07363 R14 2.62964 -0.00477 0.00000 -0.03053 -0.03092 2.59872 R15 2.08670 0.00020 0.00000 -0.00455 -0.00455 2.08215 R16 2.08653 -0.00008 0.00000 -0.00487 -0.00487 2.08166 A1 2.07758 -0.00027 0.00000 -0.00335 -0.00416 2.07342 A2 2.09592 0.00001 0.00000 0.00077 0.00005 2.09598 A3 2.09128 0.00025 0.00000 0.00236 0.00392 2.09520 A4 2.05694 0.00009 0.00000 0.00369 0.00376 2.06071 A5 2.13490 0.00018 0.00000 -0.00574 -0.00585 2.12905 A6 2.08128 -0.00031 0.00000 0.00055 0.00054 2.08181 A7 2.08768 0.00046 0.00000 0.01250 0.01070 2.09839 A8 1.75474 -0.00146 0.00000 -0.05347 -0.05337 1.70138 A9 2.07682 0.00005 0.00000 0.01115 0.01007 2.08689 A10 1.80587 0.00012 0.00000 -0.01197 -0.01183 1.79405 A11 1.97493 0.00002 0.00000 0.02144 0.02074 1.99567 A12 1.65303 0.00045 0.00000 -0.01312 -0.01313 1.63990 A13 2.08592 -0.00005 0.00000 -0.00131 -0.00135 2.08456 A14 1.73175 0.00019 0.00000 0.01136 0.01104 1.74278 A15 2.15912 -0.00042 0.00000 -0.01493 -0.01826 2.14086 A16 1.85197 -0.00105 0.00000 -0.05305 -0.05309 1.79888 A17 2.00494 0.00008 0.00000 -0.00012 0.00113 2.00608 A18 1.36625 0.00227 0.00000 0.10041 0.10146 1.46772 A19 1.64389 0.00017 0.00000 -0.00592 -0.00602 1.63787 A20 1.37462 0.00167 0.00000 0.06669 0.06788 1.44250 A21 1.88826 -0.00017 0.00000 0.01587 0.01500 1.90326 A22 2.02891 0.00022 0.00000 -0.00517 -0.00617 2.02274 A23 2.09437 -0.00033 0.00000 -0.00441 -0.00438 2.08999 A24 2.13492 -0.00026 0.00000 -0.00878 -0.01116 2.12376 A25 1.86294 0.00087 0.00000 0.01231 0.01164 1.87458 A26 1.62027 -0.00098 0.00000 -0.05870 -0.05753 1.56274 A27 1.75667 -0.00053 0.00000 -0.04228 -0.04247 1.71420 A28 2.08821 0.00000 0.00000 0.01704 0.01607 2.10428 A29 2.05271 -0.00010 0.00000 0.02353 0.02338 2.07609 A30 1.98099 0.00045 0.00000 0.00922 0.00640 1.98739 D1 0.03755 -0.00009 0.00000 -0.00277 -0.00297 0.03458 D2 3.02589 -0.00037 0.00000 -0.01404 -0.01419 3.01170 D3 -2.89935 -0.00006 0.00000 -0.00163 -0.00193 -2.90128 D4 0.08898 -0.00033 0.00000 -0.01290 -0.01314 0.07584 D5 0.14675 -0.00115 0.00000 -0.07658 -0.07697 0.06978 D6 -1.81197 -0.00049 0.00000 -0.03039 -0.03061 -1.84258 D7 2.70046 -0.00015 0.00000 0.01401 0.01414 2.71460 D8 3.08149 -0.00122 0.00000 -0.07821 -0.07852 3.00297 D9 1.12276 -0.00056 0.00000 -0.03202 -0.03215 1.09061 D10 -0.64799 -0.00022 0.00000 0.01238 0.01259 -0.63540 D11 -2.91106 0.00034 0.00000 -0.00269 -0.00274 -2.91381 D12 -0.91238 -0.00084 0.00000 -0.06057 -0.06071 -0.97309 D13 0.51891 0.00200 0.00000 0.06668 0.06610 0.58500 D14 0.07521 0.00010 0.00000 -0.01386 -0.01382 0.06139 D15 2.07389 -0.00108 0.00000 -0.07174 -0.07179 2.00210 D16 -2.77800 0.00175 0.00000 0.05551 0.05502 -2.72299 D17 -1.30094 0.00096 0.00000 0.03947 0.03909 -1.26185 D18 2.85043 0.00113 0.00000 0.04081 0.04100 2.89143 D19 0.85104 0.00096 0.00000 0.05073 0.04966 0.90070 D20 2.81533 0.00101 0.00000 0.05259 0.05223 2.86756 D21 0.68352 0.00118 0.00000 0.05393 0.05414 0.73765 D22 -1.31587 0.00101 0.00000 0.06386 0.06279 -1.25307 D23 0.80507 0.00083 0.00000 0.03654 0.03674 0.84181 D24 -1.32674 0.00099 0.00000 0.03788 0.03865 -1.28809 D25 2.95706 0.00083 0.00000 0.04781 0.04731 3.00436 D26 2.64886 0.00071 0.00000 0.05128 0.05135 2.70021 D27 -1.61065 0.00088 0.00000 0.04609 0.04590 -1.56474 D28 0.49360 0.00105 0.00000 0.05389 0.05428 0.54788 D29 -1.46142 0.00033 0.00000 0.03409 0.03449 -1.42694 D30 0.56226 0.00050 0.00000 0.02890 0.02904 0.59130 D31 2.66651 0.00067 0.00000 0.03670 0.03741 2.70392 D32 0.50700 0.00103 0.00000 0.06218 0.06060 0.56760 D33 2.53069 0.00120 0.00000 0.05698 0.05515 2.58584 D34 -1.64825 0.00137 0.00000 0.06478 0.06352 -1.58473 D35 0.44942 -0.00028 0.00000 -0.03907 -0.04033 0.40909 D36 2.25290 -0.00092 0.00000 -0.09582 -0.09676 2.15614 D37 -1.50587 -0.00016 0.00000 -0.00729 -0.00763 -1.51350 D38 -1.40356 -0.00021 0.00000 -0.04040 -0.04089 -1.44445 D39 0.39992 -0.00085 0.00000 -0.09716 -0.09732 0.30260 D40 2.92433 -0.00009 0.00000 -0.00863 -0.00819 2.91614 D41 1.98532 0.00157 0.00000 0.04963 0.04864 2.03396 D42 -2.49439 0.00093 0.00000 -0.00712 -0.00779 -2.50218 D43 0.03003 0.00169 0.00000 0.08141 0.08134 0.11137 Item Value Threshold Converged? Maximum Force 0.005500 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.147456 0.001800 NO RMS Displacement 0.046598 0.001200 NO Predicted change in Energy=-2.916132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.414749 0.769546 0.386669 2 1 0 -4.410349 0.612507 0.828122 3 6 0 -2.933793 2.074362 0.258691 4 1 0 -3.561197 2.898214 0.637945 5 6 0 -2.559823 -0.309372 0.193882 6 1 0 -2.897765 -1.330182 0.419730 7 6 0 -1.639216 2.341027 -0.143933 8 1 0 -1.235432 3.355903 -0.026291 9 6 0 -0.531400 1.187636 1.363444 10 1 0 0.351594 1.058246 0.722847 11 1 0 -0.585158 2.131522 1.920487 12 6 0 -1.277321 0.090990 1.726892 13 1 0 -0.862004 -0.925238 1.633040 14 1 0 -2.021976 0.195613 2.531874 15 1 0 -1.099293 1.708163 -0.860290 16 1 0 -1.775420 -0.250789 -0.578883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100346 0.000000 3 C 1.396511 2.154411 0.000000 4 H 2.148444 2.445747 1.102816 0.000000 5 C 1.390011 2.162538 2.413761 3.389477 0.000000 6 H 2.162689 2.495744 3.408541 4.285684 1.098756 7 C 2.429734 3.407616 1.381718 2.148441 2.825996 8 H 3.407228 4.282095 2.146623 2.461681 3.903425 9 C 3.072880 3.957725 2.788952 3.554166 2.779102 10 H 3.792322 4.783917 3.470115 4.324653 3.259836 11 H 3.494877 4.258257 2.877659 3.330096 3.583076 12 C 2.612515 3.300853 2.972083 3.779207 2.038436 13 H 3.307906 3.950102 3.895991 4.784835 2.309341 14 H 2.621282 2.963257 3.086822 3.641458 2.451631 15 H 2.792356 3.874828 2.179819 3.117997 2.704603 16 H 2.158883 3.109308 2.729411 3.819148 1.102672 6 7 8 9 10 6 H 0.000000 7 C 3.921662 0.000000 8 H 4.992162 1.098570 0.000000 9 C 3.581855 2.197670 2.669907 0.000000 10 H 4.044107 2.521936 2.891208 1.098537 0.000000 11 H 4.425361 2.327394 2.389960 1.097319 1.861120 12 C 2.520762 2.948495 3.706085 1.375183 2.144075 13 H 2.404251 3.798708 4.606625 2.155509 2.497095 14 H 2.748856 3.450978 4.141291 2.138026 3.106533 15 H 3.755595 1.097817 1.851792 2.353390 2.243610 16 H 1.849859 2.631585 3.688518 2.718324 2.816427 11 12 13 14 15 11 H 0.000000 12 C 2.163410 0.000000 13 H 3.082703 1.101824 0.000000 14 H 2.487164 1.101568 1.846549 0.000000 15 H 2.859421 3.056216 3.634254 3.827000 0.000000 16 H 3.652257 2.383593 2.486325 3.152280 2.091370 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 1.011930 -1.020141 -0.221837 2 1 0 1.431500 -1.747421 -0.933024 3 6 0 1.395013 0.318884 -0.324304 4 1 0 2.081522 0.601272 -1.139880 5 6 0 -0.056536 -1.378033 0.592057 6 1 0 -0.443874 -2.406130 0.576219 7 6 0 0.799155 1.310493 0.431216 8 1 0 0.971809 2.364003 0.172061 9 6 0 -1.302768 0.998833 -0.129622 10 1 0 -1.692503 1.433830 0.800791 11 1 0 -1.050051 1.713008 -0.923472 12 6 0 -1.503278 -0.335432 -0.395437 13 1 0 -2.273156 -0.905653 0.148761 14 1 0 -1.303779 -0.712675 -1.410986 15 1 0 0.434085 1.138770 1.452214 16 1 0 -0.216652 -0.846623 1.544870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4138324 3.8684305 2.4857115 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 142.4608311583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995095 -0.011778 -0.002814 -0.098181 Ang= -11.35 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) = 0.114992997415 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.002975144 -0.001398839 0.000195962 2 1 -0.000255957 -0.000322990 -0.000372473 3 6 0.001642567 0.002037586 -0.001804076 4 1 0.000072756 0.000008174 -0.000343609 5 6 -0.004581217 0.002889843 -0.001330902 6 1 -0.000669775 -0.000037445 0.001098690 7 6 -0.001182079 -0.002291813 0.003163199 8 1 0.000572051 -0.000168633 -0.000537207 9 6 0.001496242 0.010703901 -0.005168728 10 1 0.001015533 0.000935181 0.000759865 11 1 0.000635752 -0.000299248 0.002112082 12 6 -0.002017169 -0.009476130 0.003988174 13 1 0.000981752 -0.000393126 -0.001770577 14 1 -0.000901057 -0.000487011 0.000026712 15 1 -0.001143797 -0.000407592 -0.001407763 16 1 0.001359253 -0.001291859 0.001390652 ------------------------------------------------------------------- Cartesian Forces: Max 0.010703901 RMS 0.002686375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009940698 RMS 0.001314310 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07957 0.00153 0.00905 0.01152 0.01238 Eigenvalues --- 0.01507 0.01945 0.02311 0.02638 0.02821 Eigenvalues --- 0.03018 0.03466 0.03737 0.03789 0.03925 Eigenvalues --- 0.04491 0.04856 0.05007 0.05516 0.06153 Eigenvalues --- 0.06529 0.06770 0.09343 0.09854 0.10139 Eigenvalues --- 0.10388 0.14886 0.16636 0.34298 0.36568 Eigenvalues --- 0.38497 0.38707 0.38766 0.38879 0.39427 Eigenvalues --- 0.40294 0.41300 0.42383 0.43197 0.44515 Eigenvalues --- 0.48683 0.73825 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D10 1 0.69181 0.43078 -0.23965 -0.15322 0.15015 D7 D16 D36 R14 D39 1 0.14318 -0.13818 -0.12420 -0.12224 -0.12072 RFO step: Lambda0=1.820094767D-05 Lambda=-4.83376455D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.06742603 RMS(Int)= 0.00317422 Iteration 2 RMS(Cart)= 0.00326282 RMS(Int)= 0.00146413 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00146411 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07935 0.00013 0.00000 0.00261 0.00261 2.08197 R2 2.63902 0.00098 0.00000 0.00268 0.00349 2.64251 R3 2.62674 -0.00238 0.00000 -0.02206 -0.02126 2.60548 R4 2.08402 -0.00015 0.00000 -0.00147 -0.00147 2.08255 R5 2.61107 -0.00221 0.00000 -0.00602 -0.00599 2.60508 R6 2.07635 0.00047 0.00000 -0.00229 -0.00229 2.07406 R7 3.85209 0.00048 0.00000 0.13525 0.13459 3.98668 R8 2.08375 -0.00008 0.00000 -0.00526 -0.00526 2.07849 R9 2.07600 0.00000 0.00000 0.00161 0.00161 2.07760 R10 4.15299 -0.00087 0.00000 -0.12852 -0.12851 4.02448 R11 2.07457 0.00059 0.00000 0.00622 0.00622 2.08080 R12 2.07593 0.00026 0.00000 0.00302 0.00302 2.07895 R13 2.07363 0.00078 0.00000 0.00582 0.00582 2.07945 R14 2.59872 0.00994 0.00000 0.04856 0.04791 2.64663 R15 2.08215 0.00088 0.00000 -0.00607 -0.00607 2.07607 R16 2.08166 0.00058 0.00000 -0.00623 -0.00623 2.07544 A1 2.07342 0.00007 0.00000 -0.00043 -0.00105 2.07237 A2 2.09598 -0.00061 0.00000 -0.00705 -0.00747 2.08851 A3 2.09520 0.00064 0.00000 0.01409 0.01445 2.10965 A4 2.06071 0.00001 0.00000 0.00430 0.00435 2.06506 A5 2.12905 0.00020 0.00000 -0.01005 -0.01024 2.11881 A6 2.08181 -0.00018 0.00000 0.00422 0.00423 2.08604 A7 2.09839 0.00021 0.00000 0.01700 0.01612 2.11451 A8 1.70138 0.00119 0.00000 0.01861 0.01751 1.71889 A9 2.08689 0.00015 0.00000 0.03170 0.03064 2.11753 A10 1.79405 -0.00072 0.00000 -0.02211 -0.02087 1.77318 A11 1.99567 0.00006 0.00000 -0.00102 -0.00480 1.99086 A12 1.63990 -0.00146 0.00000 -0.10036 -0.10030 1.53960 A13 2.08456 -0.00008 0.00000 0.00503 0.00529 2.08985 A14 1.74278 0.00168 0.00000 0.03312 0.03233 1.77511 A15 2.14086 -0.00046 0.00000 -0.02504 -0.02908 2.11178 A16 1.79888 -0.00081 0.00000 -0.05745 -0.05654 1.74234 A17 2.00608 0.00010 0.00000 -0.00451 -0.00359 2.00248 A18 1.46772 0.00028 0.00000 0.09269 0.09384 1.56156 A19 1.63787 0.00019 0.00000 -0.02259 -0.02110 1.61677 A20 1.44250 0.00194 0.00000 0.12288 0.12593 1.56843 A21 1.90326 -0.00127 0.00000 0.03141 0.02887 1.93213 A22 2.02274 -0.00022 0.00000 0.00292 0.00040 2.02314 A23 2.08999 0.00049 0.00000 -0.00929 -0.01036 2.07963 A24 2.12376 -0.00055 0.00000 -0.03574 -0.04194 2.08182 A25 1.87458 -0.00089 0.00000 -0.00365 -0.00769 1.86689 A26 1.56274 0.00026 0.00000 -0.02154 -0.01916 1.54358 A27 1.71420 -0.00012 0.00000 -0.05365 -0.05260 1.66160 A28 2.10428 0.00047 0.00000 0.00627 0.00558 2.10986 A29 2.07609 -0.00031 0.00000 0.00482 0.00427 2.08036 A30 1.98739 0.00028 0.00000 0.02933 0.02758 2.01497 D1 0.03458 0.00031 0.00000 0.01024 0.00996 0.04454 D2 3.01170 0.00045 0.00000 -0.00013 -0.00083 3.01087 D3 -2.90128 -0.00010 0.00000 -0.02497 -0.02492 -2.92620 D4 0.07584 0.00004 0.00000 -0.03534 -0.03571 0.04013 D5 0.06978 -0.00037 0.00000 -0.06975 -0.07027 -0.00049 D6 -1.84258 -0.00036 0.00000 -0.06131 -0.06252 -1.90510 D7 2.71460 0.00060 0.00000 0.03810 0.03878 2.75338 D8 3.00297 0.00012 0.00000 -0.03326 -0.03428 2.96869 D9 1.09061 0.00013 0.00000 -0.02482 -0.02653 1.06408 D10 -0.63540 0.00110 0.00000 0.07459 0.07477 -0.56062 D11 -2.91381 -0.00044 0.00000 0.02224 0.02281 -2.89100 D12 -0.97309 -0.00032 0.00000 -0.02339 -0.02228 -0.99537 D13 0.58500 0.00101 0.00000 0.10478 0.10415 0.68915 D14 0.06139 -0.00027 0.00000 0.01174 0.01188 0.07326 D15 2.00210 -0.00016 0.00000 -0.03390 -0.03321 1.96889 D16 -2.72299 0.00117 0.00000 0.09428 0.09322 -2.62977 D17 -1.26185 0.00158 0.00000 0.12977 0.12926 -1.13259 D18 2.89143 0.00115 0.00000 0.13163 0.13144 3.02287 D19 0.90070 0.00083 0.00000 0.10827 0.10780 1.00850 D20 2.86756 0.00114 0.00000 0.11168 0.11235 2.97991 D21 0.73765 0.00071 0.00000 0.11355 0.11453 0.85218 D22 -1.25307 0.00040 0.00000 0.09019 0.09089 -1.16219 D23 0.84181 0.00163 0.00000 0.14567 0.14472 0.98653 D24 -1.28809 0.00120 0.00000 0.14754 0.14690 -1.14120 D25 3.00436 0.00089 0.00000 0.12418 0.12326 3.12762 D26 2.70021 0.00037 0.00000 0.08926 0.09011 2.79031 D27 -1.56474 0.00016 0.00000 0.09625 0.09541 -1.46933 D28 0.54788 0.00014 0.00000 0.10017 0.10271 0.65059 D29 -1.42694 0.00066 0.00000 0.08696 0.08728 -1.33966 D30 0.59130 0.00044 0.00000 0.09395 0.09258 0.68388 D31 2.70392 0.00042 0.00000 0.09787 0.09988 2.80380 D32 0.56760 0.00082 0.00000 0.10211 0.10035 0.66795 D33 2.58584 0.00061 0.00000 0.10910 0.10565 2.69149 D34 -1.58473 0.00059 0.00000 0.11302 0.11295 -1.47178 D35 0.40909 -0.00104 0.00000 -0.13008 -0.13060 0.27849 D36 2.15614 -0.00110 0.00000 -0.15645 -0.15697 1.99917 D37 -1.51350 -0.00010 0.00000 -0.06235 -0.06163 -1.57513 D38 -1.44445 -0.00065 0.00000 -0.11844 -0.11821 -1.56266 D39 0.30260 -0.00072 0.00000 -0.14481 -0.14458 0.15802 D40 2.91614 0.00029 0.00000 -0.05071 -0.04924 2.86690 D41 2.03396 0.00034 0.00000 0.02811 0.02589 2.05984 D42 -2.50218 0.00028 0.00000 0.00174 -0.00048 -2.50266 D43 0.11137 0.00128 0.00000 0.09583 0.09486 0.20623 Item Value Threshold Converged? Maximum Force 0.009941 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.246670 0.001800 NO RMS Displacement 0.067028 0.001200 NO Predicted change in Energy=-3.402176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434393 0.784436 0.378945 2 1 0 -4.444477 0.654511 0.799252 3 6 0 -2.928062 2.079799 0.233812 4 1 0 -3.542912 2.923923 0.585811 5 6 0 -2.624494 -0.316351 0.196446 6 1 0 -2.967583 -1.324170 0.463275 7 6 0 -1.620121 2.301889 -0.140831 8 1 0 -1.180745 3.302489 -0.020522 9 6 0 -0.552625 1.251630 1.373393 10 1 0 0.357831 1.188778 0.759053 11 1 0 -0.628578 2.129679 2.032285 12 6 0 -1.222050 0.072385 1.723763 13 1 0 -0.775231 -0.910860 1.522446 14 1 0 -1.962286 0.097271 2.534710 15 1 0 -1.134540 1.674240 -0.904186 16 1 0 -1.793034 -0.301500 -0.523426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101729 0.000000 3 C 1.398356 2.156545 0.000000 4 H 2.152202 2.451246 1.102039 0.000000 5 C 1.378759 2.149020 2.415593 3.390351 0.000000 6 H 2.161306 2.491841 3.411924 4.288626 1.097546 7 C 2.421655 3.402146 1.378546 2.147571 2.824483 8 H 3.402807 4.282028 2.147736 2.467952 3.902242 9 C 3.084118 3.979032 2.761740 3.515490 2.852439 10 H 3.832616 4.832103 3.444835 4.272768 3.387655 11 H 3.523607 4.272888 2.919695 3.349098 3.651992 12 C 2.685148 3.402592 3.026573 3.848716 2.109660 13 H 3.354514 4.054227 3.903754 4.821089 2.351911 14 H 2.699375 3.079546 3.187048 3.779756 2.465174 15 H 2.779838 3.859693 2.162461 3.095490 2.719155 16 H 2.165084 3.113451 2.744501 3.833515 1.099891 6 7 8 9 10 6 H 0.000000 7 C 3.915215 0.000000 8 H 4.983254 1.099420 0.000000 9 C 3.646242 2.129663 2.558038 0.000000 10 H 4.178609 2.441537 2.728136 1.100134 0.000000 11 H 4.456659 2.394837 2.427836 1.100399 1.865319 12 C 2.566336 2.933575 3.671214 1.400538 2.161718 13 H 2.469630 3.715116 4.505274 2.179021 2.505011 14 H 2.705912 3.483668 4.172941 2.160635 3.118860 15 H 3.771002 1.101110 1.853157 2.388428 2.286746 16 H 1.843637 2.637027 3.690061 2.747499 2.914088 11 12 13 14 15 11 H 0.000000 12 C 2.163297 0.000000 13 H 3.086474 1.098610 0.000000 14 H 2.482315 1.098273 1.857446 0.000000 15 H 3.014345 3.078914 3.563759 3.872725 0.000000 16 H 3.714599 2.348547 2.364917 3.088667 2.117107 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 1.223771 -0.775773 -0.243646 2 1 0 1.811405 -1.373206 -0.958886 3 6 0 1.296718 0.618953 -0.313065 4 1 0 1.908046 1.071433 -1.110580 5 6 0 0.289372 -1.396353 0.558074 6 1 0 0.118265 -2.478771 0.497232 7 6 0 0.473170 1.420025 0.448803 8 1 0 0.380222 2.489344 0.210809 9 6 0 -1.457103 0.745858 -0.147024 10 1 0 -1.933889 1.151892 0.757468 11 1 0 -1.421507 1.420107 -1.015930 12 6 0 -1.455619 -0.639253 -0.354323 13 1 0 -2.045379 -1.306420 0.289119 14 1 0 -1.223511 -1.031137 -1.353701 15 1 0 0.232148 1.157263 1.490585 16 1 0 -0.047655 -0.941247 1.500970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885698 3.8361506 2.4489719 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 142.1198315632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994276 -0.005360 -0.004291 -0.106621 Ang= -12.27 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) = 0.113593074766 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 -0.002832188 0.006068355 -0.000540663 2 1 0.000057478 0.000439252 0.000119305 3 6 -0.006625620 -0.003094333 0.003377770 4 1 -0.000200260 -0.000129658 0.000497096 5 6 0.006690921 -0.004115129 0.002977288 6 1 -0.002034763 -0.000080267 0.000484894 7 6 0.008579131 -0.000489471 0.000701131 8 1 -0.000234518 0.000412691 -0.001401705 9 6 -0.008856886 -0.012639439 0.004045390 10 1 -0.000353092 0.000550744 0.001044652 11 1 -0.001124936 0.000008259 -0.002169233 12 6 0.004955878 0.014126746 -0.008251707 13 1 0.001089699 0.000374064 -0.000760497 14 1 0.000318377 -0.000489031 0.000824926 15 1 0.000723099 -0.000894750 0.001506662 16 1 -0.000152321 -0.000048034 -0.002455311 ------------------------------------------------------------------- Cartesian Forces: Max 0.014126746 RMS 0.004155452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015823371 RMS 0.002149985 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07940 0.00141 0.00913 0.01199 0.01239 Eigenvalues --- 0.01515 0.01935 0.02324 0.02662 0.02868 Eigenvalues --- 0.03082 0.03463 0.03700 0.03804 0.03977 Eigenvalues --- 0.04486 0.04963 0.05217 0.05575 0.06143 Eigenvalues --- 0.06541 0.06782 0.09316 0.09880 0.10098 Eigenvalues --- 0.10340 0.14574 0.16600 0.34834 0.36726 Eigenvalues --- 0.38497 0.38707 0.38766 0.38887 0.39408 Eigenvalues --- 0.40304 0.41298 0.42389 0.43187 0.44824 Eigenvalues --- 0.48650 0.73628 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D10 1 -0.68624 -0.43906 0.23937 0.15446 -0.14941 D7 D16 R14 A20 D41 1 -0.14506 0.13977 0.12376 0.11972 0.11611 RFO step: Lambda0=4.876536482D-05 Lambda=-3.26188563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06969910 RMS(Int)= 0.00259442 Iteration 2 RMS(Cart)= 0.00281283 RMS(Int)= 0.00079686 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00079684 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 -0.00006 0.00000 0.00073 0.00073 2.08269 R2 2.64251 -0.00357 0.00000 -0.00239 -0.00208 2.64043 R3 2.60548 0.00483 0.00000 0.01869 0.01964 2.62512 R4 2.08255 0.00017 0.00000 -0.00120 -0.00120 2.08135 R5 2.60508 0.00624 0.00000 0.02982 0.02919 2.63427 R6 2.07406 0.00083 0.00000 0.00055 0.00055 2.07461 R7 3.98668 -0.00213 0.00000 0.10923 0.10934 4.09602 R8 2.07849 0.00149 0.00000 0.00193 0.00193 2.08043 R9 2.07760 0.00013 0.00000 0.00034 0.00034 2.07794 R10 4.02448 -0.00401 0.00000 -0.17350 -0.17390 3.85058 R11 2.08080 -0.00022 0.00000 0.00099 0.00099 2.08179 R12 2.07895 -0.00091 0.00000 0.00235 0.00235 2.08130 R13 2.07945 -0.00121 0.00000 0.00266 0.00266 2.08211 R14 2.64663 -0.01582 0.00000 -0.06498 -0.06521 2.58143 R15 2.07607 0.00025 0.00000 0.00152 0.00152 2.07759 R16 2.07544 0.00038 0.00000 0.00299 0.00299 2.07842 A1 2.07237 -0.00016 0.00000 -0.00675 -0.00753 2.06484 A2 2.08851 0.00109 0.00000 0.00030 -0.00049 2.08801 A3 2.10965 -0.00100 0.00000 0.00958 0.01086 2.12050 A4 2.06506 0.00012 0.00000 0.00855 0.00853 2.07359 A5 2.11881 -0.00070 0.00000 -0.00347 -0.00380 2.11501 A6 2.08604 0.00050 0.00000 -0.00285 -0.00264 2.08340 A7 2.11451 -0.00086 0.00000 -0.00531 -0.00555 2.10896 A8 1.71889 -0.00164 0.00000 -0.03708 -0.03860 1.68029 A9 2.11753 -0.00006 0.00000 0.00087 0.00107 2.11860 A10 1.77318 0.00187 0.00000 0.02981 0.03075 1.80392 A11 1.99086 0.00051 0.00000 0.01251 0.01244 2.00331 A12 1.53960 0.00114 0.00000 -0.01161 -0.01156 1.52804 A13 2.08985 -0.00046 0.00000 -0.00453 -0.00425 2.08560 A14 1.77511 -0.00155 0.00000 -0.00150 -0.00230 1.77282 A15 2.11178 0.00096 0.00000 -0.00195 -0.00216 2.10962 A16 1.74234 0.00168 0.00000 0.00559 0.00665 1.74899 A17 2.00248 -0.00016 0.00000 0.00030 0.00020 2.00268 A18 1.56156 -0.00082 0.00000 0.01144 0.01096 1.57252 A19 1.61677 -0.00064 0.00000 -0.03217 -0.03202 1.58475 A20 1.56843 -0.00176 0.00000 -0.00288 -0.00107 1.56736 A21 1.93213 0.00185 0.00000 0.03117 0.02819 1.96032 A22 2.02314 -0.00021 0.00000 -0.02133 -0.02163 2.00151 A23 2.07963 -0.00061 0.00000 0.01588 0.01657 2.09620 A24 2.08182 0.00100 0.00000 0.00441 0.00431 2.08613 A25 1.86689 0.00257 0.00000 0.02659 0.02410 1.89099 A26 1.54358 -0.00039 0.00000 0.00705 0.00885 1.55243 A27 1.66160 -0.00124 0.00000 -0.07239 -0.07210 1.58950 A28 2.10986 -0.00106 0.00000 0.00353 0.00258 2.11244 A29 2.08036 0.00019 0.00000 0.02150 0.02251 2.10288 A30 2.01497 0.00043 0.00000 -0.01099 -0.01159 2.00338 D1 0.04454 -0.00079 0.00000 -0.04551 -0.04528 -0.00074 D2 3.01087 -0.00124 0.00000 -0.03111 -0.03124 2.97963 D3 -2.92620 -0.00045 0.00000 -0.06642 -0.06538 -2.99158 D4 0.04013 -0.00089 0.00000 -0.05203 -0.05134 -0.01121 D5 -0.00049 0.00010 0.00000 -0.03560 -0.03568 -0.03617 D6 -1.90510 -0.00073 0.00000 -0.04452 -0.04484 -1.94994 D7 2.75338 -0.00105 0.00000 -0.00802 -0.00763 2.74575 D8 2.96869 -0.00037 0.00000 -0.01516 -0.01598 2.95271 D9 1.06408 -0.00120 0.00000 -0.02408 -0.02515 1.03893 D10 -0.56062 -0.00153 0.00000 0.01242 0.01207 -0.54856 D11 -2.89100 -0.00016 0.00000 -0.03070 -0.03002 -2.92102 D12 -0.99537 0.00066 0.00000 -0.02673 -0.02518 -1.02056 D13 0.68915 -0.00103 0.00000 -0.01450 -0.01409 0.67506 D14 0.07326 -0.00065 0.00000 -0.01502 -0.01480 0.05846 D15 1.96889 0.00017 0.00000 -0.01105 -0.00997 1.95893 D16 -2.62977 -0.00152 0.00000 0.00118 0.00112 -2.62865 D17 -1.13259 -0.00063 0.00000 0.10480 0.10346 -1.02913 D18 3.02287 0.00021 0.00000 0.09446 0.09333 3.11620 D19 1.00850 -0.00017 0.00000 0.10583 0.10454 1.11304 D20 2.97991 0.00026 0.00000 0.11392 0.11368 3.09359 D21 0.85218 0.00111 0.00000 0.10358 0.10356 0.95574 D22 -1.16219 0.00073 0.00000 0.11494 0.11476 -1.04742 D23 0.98653 -0.00061 0.00000 0.10185 0.10167 1.08820 D24 -1.14120 0.00024 0.00000 0.09151 0.09155 -1.04965 D25 3.12762 -0.00014 0.00000 0.10287 0.10275 -3.05281 D26 2.79031 0.00082 0.00000 0.12312 0.12251 2.91283 D27 -1.46933 0.00051 0.00000 0.10098 0.10048 -1.36885 D28 0.65059 0.00125 0.00000 0.11165 0.11152 0.76211 D29 -1.33966 0.00040 0.00000 0.11975 0.11955 -1.22012 D30 0.68388 0.00009 0.00000 0.09761 0.09751 0.78139 D31 2.80380 0.00083 0.00000 0.10828 0.10855 2.91235 D32 0.66795 0.00020 0.00000 0.12259 0.12239 0.79034 D33 2.69149 -0.00011 0.00000 0.10045 0.10036 2.79184 D34 -1.47178 0.00063 0.00000 0.11112 0.11140 -1.36038 D35 0.27849 -0.00039 0.00000 -0.11665 -0.11853 0.15996 D36 1.99917 0.00038 0.00000 -0.08925 -0.09054 1.90863 D37 -1.57513 -0.00066 0.00000 -0.05489 -0.05556 -1.63069 D38 -1.56266 -0.00051 0.00000 -0.10581 -0.10646 -1.66912 D39 0.15802 0.00026 0.00000 -0.07841 -0.07847 0.07955 D40 2.86690 -0.00079 0.00000 -0.04405 -0.04349 2.82341 D41 2.05984 -0.00088 0.00000 -0.09763 -0.09883 1.96102 D42 -2.50266 -0.00010 0.00000 -0.07023 -0.07084 -2.57350 D43 0.20623 -0.00115 0.00000 -0.03587 -0.03586 0.17037 Item Value Threshold Converged? Maximum Force 0.015823 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.254160 0.001800 NO RMS Displacement 0.069806 0.001200 NO Predicted change in Energy=-2.177876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.440653 0.793505 0.401885 2 1 0 -4.447372 0.698087 0.840138 3 6 0 -2.904374 2.074349 0.246435 4 1 0 -3.502753 2.942496 0.564795 5 6 0 -2.674587 -0.345106 0.186356 6 1 0 -3.045436 -1.336365 0.478111 7 6 0 -1.572004 2.259436 -0.119287 8 1 0 -1.120500 3.258301 -0.032528 9 6 0 -0.596807 1.290405 1.384692 10 1 0 0.345030 1.321085 0.814579 11 1 0 -0.763074 2.156373 2.045320 12 6 0 -1.174637 0.090632 1.689161 13 1 0 -0.677644 -0.857572 1.438923 14 1 0 -1.926050 0.020251 2.489225 15 1 0 -1.091814 1.598981 -0.858758 16 1 0 -1.860624 -0.356710 -0.554820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102113 0.000000 3 C 1.397255 2.151146 0.000000 4 H 2.156051 2.450611 1.101404 0.000000 5 C 1.389153 2.158344 2.431086 3.411364 0.000000 6 H 2.167569 2.497094 3.421483 4.304103 1.097836 7 C 2.431548 3.409700 1.393994 2.159244 2.844775 8 H 3.412777 4.287694 2.159113 2.476218 3.930349 9 C 3.049637 3.933730 2.689808 3.441826 2.903115 10 H 3.844484 4.832795 3.383611 4.182919 3.505560 11 H 3.424576 4.141632 2.797835 3.211820 3.656095 12 C 2.699248 3.435206 3.001430 3.849345 2.167520 13 H 3.381675 4.121829 3.869951 4.815170 2.412329 14 H 2.692385 3.088044 3.194769 3.837831 2.448878 15 H 2.784790 3.867509 2.175499 3.105505 2.716046 16 H 2.175953 3.122462 2.764321 3.851608 1.100914 6 7 8 9 10 6 H 0.000000 7 C 3.931624 0.000000 8 H 5.007703 1.099598 0.000000 9 C 3.703727 2.037642 2.481005 0.000000 10 H 4.320939 2.329727 2.572582 1.101375 0.000000 11 H 4.456965 2.313118 2.378960 1.101806 1.854811 12 C 2.646290 2.851683 3.605727 1.366032 2.142031 13 H 2.599778 3.597727 4.393370 2.150181 2.486406 14 H 2.671706 3.455956 4.182477 2.144801 3.107156 15 H 3.770956 1.101635 1.853867 2.318042 2.223017 16 H 1.852148 2.667810 3.726779 2.841114 3.091142 11 12 13 14 15 11 H 0.000000 12 C 2.136240 0.000000 13 H 3.075529 1.099414 0.000000 14 H 2.472364 1.099854 1.852627 0.000000 15 H 2.975302 2.962071 3.389030 3.794381 0.000000 16 H 3.779012 2.388754 2.371776 3.067995 2.123246 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 1.416523 -0.296835 -0.269799 2 1 0 2.165489 -0.613996 -1.013514 3 6 0 0.978980 1.029918 -0.294369 4 1 0 1.395467 1.712175 -1.052099 5 6 0 0.806895 -1.247207 0.539456 6 1 0 1.036620 -2.314609 0.424905 7 6 0 -0.098082 1.449234 0.484946 8 1 0 -0.552773 2.432420 0.295961 9 6 0 -1.586287 0.228526 -0.183712 10 1 0 -2.222774 0.511533 0.669411 11 1 0 -1.702540 0.865067 -1.075495 12 6 0 -1.170564 -1.064560 -0.329129 13 1 0 -1.520762 -1.852608 0.352819 14 1 0 -0.800165 -1.425793 -1.299693 15 1 0 -0.239500 1.064668 1.507546 16 1 0 0.356149 -0.973314 1.505801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3850668 3.8916691 2.4712813 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 142.3852800136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984320 -0.008563 0.001052 -0.176180 Ang= -20.32 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) = 0.113492992535 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.004350160 -0.002320030 -0.004138967 2 1 0.000556706 -0.000371638 0.000155320 3 6 0.004028711 -0.003286353 -0.002695167 4 1 0.000373777 -0.000572164 0.000925432 5 6 0.002076766 0.009345958 0.006017308 6 1 -0.000533692 0.001090661 0.000564063 7 6 -0.006576307 -0.003277263 0.002639180 8 1 -0.001017301 0.001037288 -0.001999771 9 6 0.009623155 0.023032944 -0.004026065 10 1 0.003078167 -0.001338108 0.002241048 11 1 0.000674131 0.000476282 0.001792709 12 6 -0.014819953 -0.023684711 0.000249323 13 1 -0.000115119 -0.000310265 -0.001226935 14 1 0.000913583 -0.000121355 0.001056708 15 1 -0.001355341 0.000156647 -0.001433650 16 1 -0.001257444 0.000142109 -0.000120537 ------------------------------------------------------------------- Cartesian Forces: Max 0.023684711 RMS 0.005992248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022847658 RMS 0.003094807 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07904 -0.00676 0.00917 0.01218 0.01289 Eigenvalues --- 0.01539 0.01929 0.02334 0.02673 0.02866 Eigenvalues --- 0.03322 0.03466 0.03707 0.03806 0.04126 Eigenvalues --- 0.04486 0.04971 0.05444 0.05577 0.06223 Eigenvalues --- 0.06511 0.06768 0.09236 0.09885 0.10031 Eigenvalues --- 0.10328 0.14198 0.16560 0.35404 0.37280 Eigenvalues --- 0.38499 0.38707 0.38766 0.38899 0.39371 Eigenvalues --- 0.40313 0.41295 0.42394 0.43174 0.45492 Eigenvalues --- 0.48575 0.73215 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D10 1 0.66486 0.46706 -0.22576 -0.15278 0.14730 D7 D16 A20 R14 R3 1 0.14574 -0.14047 -0.12544 -0.12115 -0.10844 RFO step: Lambda0=3.892658269D-04 Lambda=-9.14154243D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08621445 RMS(Int)= 0.00518983 Iteration 2 RMS(Cart)= 0.00628983 RMS(Int)= 0.00152743 Iteration 3 RMS(Cart)= 0.00002446 RMS(Int)= 0.00152729 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00152729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08269 -0.00041 0.00000 0.00116 0.00116 2.08385 R2 2.64043 -0.00430 0.00000 0.00354 0.00438 2.64481 R3 2.62512 -0.00829 0.00000 -0.03720 -0.03731 2.58781 R4 2.08135 -0.00039 0.00000 -0.00138 -0.00138 2.07997 R5 2.63427 -0.00587 0.00000 -0.02126 -0.02029 2.61398 R6 2.07461 -0.00065 0.00000 -0.00072 -0.00072 2.07389 R7 4.09602 -0.00610 0.00000 0.04645 0.04608 4.14210 R8 2.08043 -0.00085 0.00000 -0.00511 -0.00511 2.07532 R9 2.07794 0.00037 0.00000 0.00577 0.00577 2.08371 R10 3.85058 0.00352 0.00000 0.15906 0.15889 4.00947 R11 2.08179 0.00028 0.00000 0.00552 0.00552 2.08730 R12 2.08130 0.00143 0.00000 0.00571 0.00571 2.08700 R13 2.08211 0.00135 0.00000 0.00328 0.00328 2.08539 R14 2.58143 0.02285 0.00000 0.09126 0.09041 2.67183 R15 2.07759 0.00049 0.00000 -0.00434 -0.00434 2.07325 R16 2.07842 0.00015 0.00000 -0.00719 -0.00719 2.07123 A1 2.06484 0.00026 0.00000 -0.00019 0.00148 2.06633 A2 2.08801 -0.00087 0.00000 0.00012 0.00194 2.08995 A3 2.12050 0.00067 0.00000 0.00179 -0.00175 2.11876 A4 2.07359 -0.00080 0.00000 0.00272 0.00386 2.07745 A5 2.11501 0.00137 0.00000 -0.01106 -0.01356 2.10144 A6 2.08340 -0.00044 0.00000 0.01252 0.01347 2.09687 A7 2.10896 -0.00058 0.00000 -0.01894 -0.01783 2.09113 A8 1.68029 0.00325 0.00000 0.01649 0.01596 1.69625 A9 2.11860 -0.00047 0.00000 0.02358 0.02192 2.14053 A10 1.80392 -0.00262 0.00000 -0.05588 -0.05595 1.74797 A11 2.00331 0.00055 0.00000 0.00911 0.00873 2.01203 A12 1.52804 0.00068 0.00000 0.00208 0.00177 1.52981 A13 2.08560 -0.00023 0.00000 -0.00537 -0.00447 2.08114 A14 1.77282 0.00223 0.00000 -0.01379 -0.01677 1.75605 A15 2.10962 -0.00142 0.00000 0.00048 0.00005 2.10967 A16 1.74899 -0.00043 0.00000 0.03415 0.03482 1.78381 A17 2.00268 0.00026 0.00000 -0.01685 -0.01811 1.98457 A18 1.57252 0.00131 0.00000 0.03111 0.03260 1.60512 A19 1.58475 0.00402 0.00000 0.11925 0.12045 1.70520 A20 1.56736 0.00384 0.00000 0.05325 0.05239 1.61975 A21 1.96032 -0.00651 0.00000 -0.08182 -0.08507 1.87525 A22 2.00151 -0.00009 0.00000 0.03432 0.02789 2.02940 A23 2.09620 -0.00020 0.00000 -0.05229 -0.04942 2.04679 A24 2.08613 -0.00009 0.00000 -0.01631 -0.01601 2.07012 A25 1.89099 -0.00126 0.00000 0.03855 0.03527 1.92626 A26 1.55243 0.00059 0.00000 -0.02317 -0.02265 1.52978 A27 1.58950 0.00066 0.00000 -0.06196 -0.05947 1.53003 A28 2.11244 0.00045 0.00000 -0.00456 -0.00302 2.10942 A29 2.10288 -0.00047 0.00000 0.01045 0.00965 2.11253 A30 2.00338 0.00007 0.00000 0.01080 0.00927 2.01265 D1 -0.00074 0.00019 0.00000 -0.02682 -0.02722 -0.02797 D2 2.97963 0.00111 0.00000 0.00426 0.00359 2.98322 D3 -2.99158 -0.00023 0.00000 -0.03991 -0.04076 -3.03234 D4 -0.01121 0.00070 0.00000 -0.00882 -0.00995 -0.02115 D5 -0.03617 0.00077 0.00000 -0.05311 -0.05318 -0.08935 D6 -1.94994 0.00193 0.00000 0.00967 0.00911 -1.94083 D7 2.74575 -0.00080 0.00000 -0.00571 -0.00594 2.73981 D8 2.95271 0.00129 0.00000 -0.03988 -0.03952 2.91319 D9 1.03893 0.00245 0.00000 0.02291 0.02278 1.06172 D10 -0.54856 -0.00028 0.00000 0.00753 0.00773 -0.54083 D11 -2.92102 -0.00295 0.00000 -0.09693 -0.09663 -3.01766 D12 -1.02056 -0.00209 0.00000 -0.06669 -0.06723 -1.08779 D13 0.67506 0.00048 0.00000 -0.03793 -0.03872 0.63634 D14 0.05846 -0.00206 0.00000 -0.06658 -0.06639 -0.00793 D15 1.95893 -0.00119 0.00000 -0.03633 -0.03699 1.92194 D16 -2.62865 0.00138 0.00000 -0.00758 -0.00847 -2.63712 D17 -1.02913 0.00075 0.00000 0.08683 0.08962 -0.93951 D18 3.11620 0.00029 0.00000 0.09325 0.09526 -3.07172 D19 1.11304 0.00022 0.00000 0.08201 0.08313 1.19617 D20 3.09359 0.00097 0.00000 0.11740 0.11873 -3.07087 D21 0.95574 0.00050 0.00000 0.12383 0.12437 1.08011 D22 -1.04742 0.00043 0.00000 0.11259 0.11224 -0.93518 D23 1.08820 0.00040 0.00000 0.11105 0.11229 1.20049 D24 -1.04965 -0.00006 0.00000 0.11747 0.11793 -0.93172 D25 -3.05281 -0.00013 0.00000 0.10623 0.10580 -2.94701 D26 2.91283 -0.00068 0.00000 0.12468 0.12161 3.03444 D27 -1.36885 -0.00071 0.00000 0.16006 0.16203 -1.20683 D28 0.76211 -0.00060 0.00000 0.14690 0.14627 0.90838 D29 -1.22012 -0.00031 0.00000 0.12646 0.12334 -1.09677 D30 0.78139 -0.00034 0.00000 0.16183 0.16375 0.94514 D31 2.91235 -0.00024 0.00000 0.14867 0.14800 3.06035 D32 0.79034 0.00018 0.00000 0.11845 0.11607 0.90641 D33 2.79184 0.00015 0.00000 0.15382 0.15648 2.94832 D34 -1.36038 0.00025 0.00000 0.14066 0.14073 -1.21966 D35 0.15996 -0.00084 0.00000 -0.14147 -0.13927 0.02069 D36 1.90863 -0.00074 0.00000 -0.14658 -0.14542 1.76321 D37 -1.63069 -0.00059 0.00000 -0.09490 -0.09296 -1.72365 D38 -1.66912 -0.00130 0.00000 -0.20742 -0.20673 -1.87585 D39 0.07955 -0.00121 0.00000 -0.21253 -0.21288 -0.13333 D40 2.82341 -0.00106 0.00000 -0.16085 -0.16042 2.66300 D41 1.96102 -0.00041 0.00000 -0.13804 -0.13765 1.82337 D42 -2.57350 -0.00031 0.00000 -0.14315 -0.14380 -2.71730 D43 0.17037 -0.00016 0.00000 -0.09147 -0.09134 0.07903 Item Value Threshold Converged? Maximum Force 0.022848 0.000450 NO RMS Force 0.003095 0.000300 NO Maximum Displacement 0.426653 0.001800 NO RMS Displacement 0.087575 0.001200 NO Predicted change in Energy=-6.339729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443481 0.809196 0.419139 2 1 0 -4.439045 0.725399 0.885867 3 6 0 -2.900316 2.085801 0.234601 4 1 0 -3.490022 2.965566 0.534173 5 6 0 -2.706552 -0.320599 0.182946 6 1 0 -3.072019 -1.293834 0.534587 7 6 0 -1.586285 2.235608 -0.170721 8 1 0 -1.142319 3.244598 -0.196648 9 6 0 -0.569221 1.339855 1.461735 10 1 0 0.450852 1.379605 1.040354 11 1 0 -0.844998 2.155915 2.151517 12 6 0 -1.137000 0.060987 1.664613 13 1 0 -0.634140 -0.842592 1.298083 14 1 0 -1.892202 -0.105306 2.441362 15 1 0 -1.131162 1.531539 -0.889880 16 1 0 -1.915390 -0.363590 -0.577502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102725 0.000000 3 C 1.399573 2.154653 0.000000 4 H 2.159937 2.458186 1.100673 0.000000 5 C 1.369411 2.142367 2.414741 3.396478 0.000000 6 H 2.138703 2.463627 3.397265 4.279862 1.097454 7 C 2.414905 3.396373 1.383259 2.157297 2.813232 8 H 3.406717 4.287960 2.149265 2.474605 3.911719 9 C 3.103220 3.960394 2.737937 3.469061 2.993425 10 H 3.984608 4.935883 3.518277 4.278081 3.687145 11 H 3.401014 4.070064 2.811372 3.204292 3.670664 12 C 2.725963 3.457078 3.042054 3.905277 2.191903 13 H 3.375402 4.135918 3.852536 4.820963 2.410580 14 H 2.707797 3.097748 3.269104 3.952297 2.410385 15 H 2.753566 3.839951 2.168310 3.106216 2.657672 16 H 2.168821 3.113869 2.762084 3.846890 1.098211 6 7 8 9 10 6 H 0.000000 7 C 3.893820 0.000000 8 H 4.985560 1.102650 0.000000 9 C 3.749657 2.121722 2.589733 0.000000 10 H 4.451258 2.519796 2.747101 1.104395 0.000000 11 H 4.413033 2.438985 2.605284 1.103543 1.875251 12 C 2.618549 2.880849 3.687777 1.413874 2.156323 13 H 2.594186 3.541085 4.381505 2.189537 2.486321 14 H 2.537786 3.520859 4.329351 2.190535 3.107682 15 H 3.711976 1.104554 1.848044 2.425410 2.500331 16 H 1.854693 2.651342 3.709678 2.978655 3.354890 11 12 13 14 15 11 H 0.000000 12 C 2.170499 0.000000 13 H 3.124717 1.097117 0.000000 14 H 2.508739 1.096048 1.852943 0.000000 15 H 3.117985 2.947540 3.266605 3.788880 0.000000 16 H 3.865384 2.411066 2.321392 3.029981 2.074634 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 1.383918 -0.400013 -0.306699 2 1 0 2.074596 -0.771218 -1.082053 3 6 0 1.053961 0.960109 -0.305301 4 1 0 1.511284 1.621423 -1.056966 5 6 0 0.751101 -1.288463 0.521242 6 1 0 0.868135 -2.367036 0.355749 7 6 0 0.054184 1.437079 0.523162 8 1 0 -0.271386 2.486047 0.425661 9 6 0 -1.619905 0.375660 -0.233490 10 1 0 -2.354913 0.698419 0.524980 11 1 0 -1.617113 0.939543 -1.182086 12 6 0 -1.275809 -0.995449 -0.259922 13 1 0 -1.627610 -1.679145 0.522677 14 1 0 -0.940096 -1.476115 -1.185977 15 1 0 -0.090492 1.019431 1.535426 16 1 0 0.362896 -1.004878 1.508635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703159 3.7573752 2.4247985 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 141.7010263294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999242 0.001844 -0.007818 0.038095 Ang= 4.46 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) = 0.114966849622 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006180850 0.005280326 -0.000578966 2 1 0.000559819 0.000337183 0.001073756 3 6 0.004030522 0.000704037 -0.003525755 4 1 0.000748075 -0.000354825 0.002092897 5 6 0.003978266 -0.006900886 0.003171924 6 1 -0.000518959 -0.001721802 -0.001595921 7 6 -0.000122023 0.005599995 -0.003817209 8 1 0.000634562 -0.002254001 0.002292816 9 6 -0.013371023 -0.038080903 0.010704693 10 1 -0.006686881 0.004049507 -0.003983523 11 1 0.000246218 -0.001301624 -0.004996346 12 6 0.012577737 0.031882519 -0.007514260 13 1 0.001967518 0.001212793 0.000004835 14 1 0.000304287 0.001887963 0.001027458 15 1 0.001236796 -0.000612531 0.005600784 16 1 0.000595937 0.000272248 0.000042815 ------------------------------------------------------------------- Cartesian Forces: Max 0.038080903 RMS 0.008367051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036211759 RMS 0.004449057 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07959 -0.00404 0.00928 0.01230 0.01282 Eigenvalues --- 0.01547 0.01998 0.02315 0.02718 0.02863 Eigenvalues --- 0.03321 0.03629 0.03737 0.03813 0.04220 Eigenvalues --- 0.04556 0.05009 0.05476 0.05945 0.06305 Eigenvalues --- 0.06564 0.06790 0.09164 0.09875 0.10020 Eigenvalues --- 0.10348 0.13869 0.16562 0.35953 0.38081 Eigenvalues --- 0.38499 0.38709 0.38771 0.38917 0.39314 Eigenvalues --- 0.40318 0.41291 0.42412 0.43228 0.46934 Eigenvalues --- 0.48440 0.72865 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D10 1 0.66625 0.47042 -0.23235 -0.15403 0.14784 D7 D16 A20 R14 R3 1 0.14711 -0.14186 -0.12853 -0.12488 -0.11138 RFO step: Lambda0=9.045464973D-05 Lambda=-8.15402624D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09452971 RMS(Int)= 0.00568976 Iteration 2 RMS(Cart)= 0.00621807 RMS(Int)= 0.00190114 Iteration 3 RMS(Cart)= 0.00002300 RMS(Int)= 0.00190099 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00190099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08385 -0.00008 0.00000 -0.00145 -0.00145 2.08239 R2 2.64481 0.00104 0.00000 0.01136 0.01075 2.65556 R3 2.58781 0.00703 0.00000 0.00867 0.00907 2.59688 R4 2.07997 -0.00011 0.00000 0.00026 0.00026 2.08023 R5 2.61398 -0.00322 0.00000 -0.03353 -0.03449 2.57949 R6 2.07389 0.00119 0.00000 0.00356 0.00356 2.07745 R7 4.14210 0.00036 0.00000 -0.04552 -0.04621 4.09588 R8 2.07532 0.00039 0.00000 0.00347 0.00347 2.07879 R9 2.08371 -0.00186 0.00000 -0.00544 -0.00544 2.07826 R10 4.00947 -0.00473 0.00000 -0.03396 -0.03277 3.97670 R11 2.08730 -0.00275 0.00000 -0.00621 -0.00621 2.08109 R12 2.08700 -0.00451 0.00000 -0.00596 -0.00596 2.08104 R13 2.08539 -0.00415 0.00000 -0.00215 -0.00215 2.08325 R14 2.67183 -0.03621 0.00000 -0.10270 -0.10225 2.56959 R15 2.07325 -0.00010 0.00000 0.00380 0.00380 2.07705 R16 2.07123 0.00023 0.00000 0.00748 0.00748 2.07871 A1 2.06633 0.00071 0.00000 -0.00199 -0.00314 2.06319 A2 2.08995 0.00136 0.00000 0.00114 0.00039 2.09034 A3 2.11876 -0.00231 0.00000 0.00094 0.00262 2.12138 A4 2.07745 -0.00053 0.00000 -0.01712 -0.01742 2.06003 A5 2.10144 0.00028 0.00000 0.01371 0.01342 2.11486 A6 2.09687 -0.00004 0.00000 -0.00058 -0.00074 2.09613 A7 2.09113 0.00091 0.00000 0.02177 0.01914 2.11027 A8 1.69625 -0.00214 0.00000 0.04938 0.04444 1.74069 A9 2.14053 -0.00053 0.00000 0.00041 0.00281 2.14334 A10 1.74797 0.00295 0.00000 0.02531 0.02787 1.77584 A11 2.01203 -0.00038 0.00000 -0.02929 -0.02894 1.98309 A12 1.52981 -0.00076 0.00000 -0.05630 -0.05665 1.47316 A13 2.08114 0.00025 0.00000 0.00909 0.00864 2.08977 A14 1.75605 -0.00242 0.00000 -0.03872 -0.03928 1.71677 A15 2.10967 0.00199 0.00000 0.02178 0.01866 2.12833 A16 1.78381 0.00110 0.00000 0.04000 0.04188 1.82568 A17 1.98457 0.00034 0.00000 0.00644 0.00665 1.99122 A18 1.60512 -0.00386 0.00000 -0.07702 -0.07750 1.52763 A19 1.70520 -0.00710 0.00000 -0.13926 -0.13861 1.56659 A20 1.61975 -0.00439 0.00000 -0.03099 -0.02965 1.59010 A21 1.87525 0.00785 0.00000 0.07628 0.07135 1.94660 A22 2.02940 -0.00028 0.00000 -0.04157 -0.04788 1.98152 A23 2.04679 0.00120 0.00000 0.06237 0.06430 2.11109 A24 2.07012 0.00079 0.00000 0.02375 0.02379 2.09391 A25 1.92626 0.00150 0.00000 -0.03138 -0.03689 1.88937 A26 1.52978 -0.00043 0.00000 0.05312 0.05643 1.58621 A27 1.53003 0.00073 0.00000 0.00767 0.00826 1.53830 A28 2.10942 -0.00097 0.00000 -0.01141 -0.01234 2.09707 A29 2.11253 -0.00098 0.00000 -0.01998 -0.01828 2.09425 A30 2.01265 0.00145 0.00000 0.02443 0.02369 2.03634 D1 -0.02797 0.00071 0.00000 0.00206 0.00148 -0.02649 D2 2.98322 -0.00183 0.00000 -0.03298 -0.03491 2.94830 D3 -3.03234 0.00264 0.00000 0.00120 0.00254 -3.02979 D4 -0.02115 0.00010 0.00000 -0.03384 -0.03385 -0.05500 D5 -0.08935 0.00123 0.00000 0.05273 0.05216 -0.03719 D6 -1.94083 -0.00119 0.00000 -0.01509 -0.01779 -1.95861 D7 2.73981 0.00117 0.00000 0.02038 0.02105 2.76087 D8 2.91319 -0.00078 0.00000 0.05335 0.05081 2.96401 D9 1.06172 -0.00321 0.00000 -0.01446 -0.01913 1.04258 D10 -0.54083 -0.00084 0.00000 0.02101 0.01971 -0.52112 D11 -3.01766 0.00435 0.00000 0.02634 0.02811 -2.98954 D12 -1.08779 0.00418 0.00000 0.05289 0.05610 -1.03169 D13 0.63634 -0.00142 0.00000 -0.05784 -0.05696 0.57938 D14 -0.00793 0.00174 0.00000 -0.01031 -0.01024 -0.01817 D15 1.92194 0.00158 0.00000 0.01624 0.01775 1.93969 D16 -2.63712 -0.00403 0.00000 -0.09449 -0.09531 -2.73243 D17 -0.93951 0.00046 0.00000 0.17728 0.17461 -0.76490 D18 -3.07172 0.00141 0.00000 0.17352 0.17261 -2.89911 D19 1.19617 -0.00002 0.00000 0.15295 0.15180 1.34797 D20 -3.07087 -0.00064 0.00000 0.13348 0.13108 -2.93979 D21 1.08011 0.00031 0.00000 0.12972 0.12908 1.20918 D22 -0.93518 -0.00112 0.00000 0.10915 0.10827 -0.82692 D23 1.20049 -0.00024 0.00000 0.17233 0.17052 1.37102 D24 -0.93172 0.00072 0.00000 0.16856 0.16852 -0.76320 D25 -2.94701 -0.00072 0.00000 0.14800 0.14771 -2.79930 D26 3.03444 0.00183 0.00000 0.16309 0.16151 -3.08723 D27 -1.20683 -0.00011 0.00000 0.09810 0.10111 -1.10572 D28 0.90838 0.00094 0.00000 0.13026 0.13283 1.04121 D29 -1.09677 0.00158 0.00000 0.17283 0.17034 -0.92643 D30 0.94514 -0.00036 0.00000 0.10784 0.10994 1.05509 D31 3.06035 0.00070 0.00000 0.14000 0.14166 -3.08117 D32 0.90641 0.00110 0.00000 0.16542 0.16141 1.06782 D33 2.94832 -0.00084 0.00000 0.10043 0.10101 3.04933 D34 -1.21966 0.00022 0.00000 0.13258 0.13273 -1.08693 D35 0.02069 0.00003 0.00000 -0.18091 -0.18278 -0.16210 D36 1.76321 0.00003 0.00000 -0.14050 -0.14256 1.62065 D37 -1.72365 -0.00143 0.00000 -0.15974 -0.16067 -1.88431 D38 -1.87585 0.00308 0.00000 -0.09028 -0.09055 -1.96640 D39 -0.13333 0.00307 0.00000 -0.04987 -0.05032 -0.18366 D40 2.66300 0.00161 0.00000 -0.06911 -0.06843 2.59456 D41 1.82337 0.00000 0.00000 -0.15975 -0.16044 1.66293 D42 -2.71730 -0.00001 0.00000 -0.11934 -0.12021 -2.83751 D43 0.07903 -0.00147 0.00000 -0.13858 -0.13832 -0.05929 Item Value Threshold Converged? Maximum Force 0.036212 0.000450 NO RMS Force 0.004449 0.000300 NO Maximum Displacement 0.384220 0.001800 NO RMS Displacement 0.094397 0.001200 NO Predicted change in Energy=-6.622619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437725 0.851225 0.439997 2 1 0 -4.427746 0.813602 0.922438 3 6 0 -2.864748 2.111086 0.196672 4 1 0 -3.442954 3.005092 0.476337 5 6 0 -2.731158 -0.310495 0.240955 6 1 0 -3.124006 -1.276869 0.587853 7 6 0 -1.560388 2.231845 -0.187131 8 1 0 -1.094977 3.227259 -0.232239 9 6 0 -0.664950 1.302277 1.474951 10 1 0 0.329623 1.526933 1.058914 11 1 0 -1.048319 2.087203 2.147425 12 6 0 -1.089724 0.018466 1.617657 13 1 0 -0.521065 -0.804991 1.163092 14 1 0 -1.772219 -0.246867 2.438521 15 1 0 -1.065775 1.475471 -0.816450 16 1 0 -1.937170 -0.403089 -0.514767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101956 0.000000 3 C 1.405262 2.157120 0.000000 4 H 2.154180 2.443655 1.100809 0.000000 5 C 1.374208 2.146258 2.425668 3.399291 0.000000 6 H 2.156169 2.486312 3.420304 4.295271 1.099339 7 C 2.413254 3.385897 1.365006 2.140597 2.831510 8 H 3.403808 4.273917 2.135860 2.462608 3.926411 9 C 2.993803 3.834411 2.669697 3.407949 2.897067 10 H 3.877183 4.812487 3.359867 4.093494 3.662455 11 H 3.186254 3.813552 2.665600 3.060937 3.495073 12 C 2.755626 3.501136 3.090140 3.969916 2.167448 13 H 3.431155 4.235553 3.863978 4.850341 2.445276 14 H 2.823794 3.236498 3.432121 4.149308 2.398522 15 H 2.755810 3.842480 2.160261 3.108379 2.661068 16 H 2.176360 3.122317 2.772657 3.855564 1.100048 6 7 8 9 10 6 H 0.000000 7 C 3.918746 0.000000 8 H 5.007662 1.099769 0.000000 9 C 3.672314 2.104382 2.608635 0.000000 10 H 4.473338 2.371006 2.566645 1.101241 0.000000 11 H 4.249438 2.394429 2.639073 1.102407 1.843227 12 C 2.622345 2.894448 3.703848 1.359768 2.145277 13 H 2.707189 3.482193 4.305272 2.135074 2.484430 14 H 2.512608 3.617034 4.434092 2.134095 3.076918 15 H 3.712649 1.101265 1.846866 2.332633 2.338114 16 H 1.840610 2.681825 3.737451 2.913039 3.367463 11 12 13 14 15 11 H 0.000000 12 C 2.135893 0.000000 13 H 3.100274 1.099130 0.000000 14 H 2.461027 1.100008 1.871793 0.000000 15 H 3.026397 2.836956 3.068519 3.749714 0.000000 16 H 3.752183 2.333047 2.232060 2.962014 2.092685 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 1.183602 -0.793935 -0.307075 2 1 0 1.732135 -1.339974 -1.091460 3 6 0 1.310831 0.604711 -0.258472 4 1 0 1.973732 1.089649 -0.991396 5 6 0 0.280277 -1.461634 0.484526 6 1 0 0.069701 -2.528687 0.324528 7 6 0 0.495676 1.361256 0.532985 8 1 0 0.516520 2.457488 0.447348 9 6 0 -1.351423 0.798703 -0.303782 10 1 0 -1.865232 1.504293 0.367691 11 1 0 -1.070409 1.239857 -1.274203 12 6 0 -1.558375 -0.541301 -0.201168 13 1 0 -2.104693 -0.951236 0.659980 14 1 0 -1.500245 -1.176862 -1.097104 15 1 0 0.116084 0.993008 1.498950 16 1 0 -0.031129 -1.094338 1.473580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3984884 3.8545229 2.4545269 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 142.3479109751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986933 0.003547 0.006589 0.160960 Ang= 18.55 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) = 0.113002765363 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.000901926 -0.005938511 -0.002868603 2 1 0.000429660 0.000178864 0.000665303 3 6 -0.010662083 -0.001659878 0.003130929 4 1 -0.000330866 0.000704507 0.001267026 5 6 -0.005826453 -0.001468772 -0.003157897 6 1 -0.000944311 0.001021853 0.000562353 7 6 0.005819649 0.006753156 -0.015094764 8 1 0.001535572 -0.000255984 0.001756262 9 6 0.015254072 0.014835968 0.013178623 10 1 -0.000868154 -0.000279765 -0.003780405 11 1 -0.000290570 -0.000042768 0.000141249 12 6 -0.001115319 -0.011261378 0.005895838 13 1 -0.000711883 -0.001698112 0.001382070 14 1 -0.000935216 -0.002036668 -0.001810579 15 1 0.000352325 -0.000627294 0.000075203 16 1 -0.000804497 0.001774783 -0.001342609 ------------------------------------------------------------------- Cartesian Forces: Max 0.015254072 RMS 0.005320607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018151421 RMS 0.003022096 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07870 -0.00159 0.00930 0.01230 0.01297 Eigenvalues --- 0.01601 0.01970 0.02403 0.02722 0.02967 Eigenvalues --- 0.03315 0.03619 0.03801 0.03852 0.04291 Eigenvalues --- 0.04563 0.04937 0.05511 0.05943 0.06280 Eigenvalues --- 0.06543 0.06739 0.08991 0.09836 0.09991 Eigenvalues --- 0.10294 0.13372 0.16529 0.36242 0.38311 Eigenvalues --- 0.38496 0.38702 0.38783 0.38927 0.39373 Eigenvalues --- 0.40310 0.41298 0.42411 0.43292 0.47461 Eigenvalues --- 0.48503 0.72064 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D16 1 0.65803 0.46426 -0.25162 -0.16150 -0.15367 D10 D7 A20 R14 D41 1 0.15257 0.14986 -0.13630 -0.13245 -0.12268 RFO step: Lambda0=9.306223551D-04 Lambda=-4.20107209D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.08070651 RMS(Int)= 0.00455097 Iteration 2 RMS(Cart)= 0.00550410 RMS(Int)= 0.00181990 Iteration 3 RMS(Cart)= 0.00001666 RMS(Int)= 0.00181986 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00181986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08239 -0.00010 0.00000 0.00027 0.00027 2.08266 R2 2.65556 0.00342 0.00000 -0.00098 0.00003 2.65559 R3 2.59688 -0.00277 0.00000 0.02212 0.02261 2.61949 R4 2.08023 0.00107 0.00000 0.00113 0.00113 2.08136 R5 2.57949 0.01327 0.00000 0.04353 0.04410 2.62359 R6 2.07745 -0.00038 0.00000 0.00305 0.00305 2.08050 R7 4.09588 0.00859 0.00000 -0.09157 -0.09202 4.00387 R8 2.07879 0.00019 0.00000 0.00548 0.00548 2.08427 R9 2.07826 0.00035 0.00000 -0.00534 -0.00534 2.07292 R10 3.97670 0.01033 0.00000 0.12138 0.12110 4.09781 R11 2.08109 0.00055 0.00000 -0.00343 -0.00343 2.07766 R12 2.08104 0.00059 0.00000 -0.00434 -0.00434 2.07671 R13 2.08325 0.00016 0.00000 -0.00744 -0.00744 2.07580 R14 2.56959 0.01815 0.00000 0.04698 0.04600 2.61559 R15 2.07705 0.00033 0.00000 0.00556 0.00556 2.08262 R16 2.07871 -0.00028 0.00000 0.00150 0.00150 2.08021 A1 2.06319 -0.00078 0.00000 -0.00217 -0.00081 2.06238 A2 2.09034 -0.00049 0.00000 -0.00599 -0.00463 2.08571 A3 2.12138 0.00125 0.00000 0.00902 0.00624 2.12761 A4 2.06003 -0.00033 0.00000 0.01311 0.01444 2.07446 A5 2.11486 0.00057 0.00000 -0.00888 -0.01158 2.10328 A6 2.09613 -0.00022 0.00000 -0.00408 -0.00273 2.09340 A7 2.11027 -0.00079 0.00000 -0.02631 -0.02598 2.08429 A8 1.74069 0.00130 0.00000 0.01257 0.01032 1.75101 A9 2.14334 -0.00078 0.00000 -0.02591 -0.02825 2.11509 A10 1.77584 -0.00069 0.00000 0.01874 0.02019 1.79603 A11 1.98309 0.00115 0.00000 0.02569 0.02368 2.00677 A12 1.47316 0.00069 0.00000 0.05422 0.05552 1.52868 A13 2.08977 0.00203 0.00000 0.01808 0.01749 2.10727 A14 1.71677 -0.00060 0.00000 -0.03858 -0.04066 1.67611 A15 2.12833 -0.00121 0.00000 -0.01222 -0.01332 2.11500 A16 1.82568 -0.00259 0.00000 -0.04225 -0.04127 1.78442 A17 1.99122 -0.00016 0.00000 0.01898 0.01884 2.01006 A18 1.52763 0.00130 0.00000 0.01996 0.02051 1.54814 A19 1.56659 0.00003 0.00000 -0.05566 -0.05612 1.51047 A20 1.59010 0.00243 0.00000 0.10406 0.10595 1.69605 A21 1.94660 -0.00456 0.00000 -0.09241 -0.09708 1.84952 A22 1.98152 0.00030 0.00000 0.03310 0.03428 2.01580 A23 2.11109 0.00128 0.00000 0.00215 -0.00272 2.10836 A24 2.09391 -0.00043 0.00000 -0.00852 -0.00643 2.08748 A25 1.88937 0.00124 0.00000 0.06531 0.05947 1.94883 A26 1.58621 -0.00038 0.00000 0.08343 0.08448 1.67070 A27 1.53830 -0.00190 0.00000 -0.10011 -0.09709 1.44121 A28 2.09707 0.00038 0.00000 -0.01622 -0.01993 2.07714 A29 2.09425 0.00135 0.00000 0.03362 0.03410 2.12835 A30 2.03634 -0.00150 0.00000 -0.03791 -0.03574 2.00060 D1 -0.02649 -0.00035 0.00000 -0.01887 -0.01886 -0.04535 D2 2.94830 -0.00025 0.00000 -0.01813 -0.01822 2.93009 D3 -3.02979 -0.00009 0.00000 -0.02547 -0.02525 -3.05504 D4 -0.05500 0.00001 0.00000 -0.02473 -0.02460 -0.07960 D5 -0.03719 0.00060 0.00000 0.01379 0.01324 -0.02395 D6 -1.95861 0.00085 0.00000 -0.00756 -0.00801 -1.96662 D7 2.76087 -0.00068 0.00000 -0.07646 -0.07538 2.68548 D8 2.96401 0.00031 0.00000 0.02081 0.02002 2.98402 D9 1.04258 0.00057 0.00000 -0.00054 -0.00123 1.04135 D10 -0.52112 -0.00097 0.00000 -0.06944 -0.06861 -0.58973 D11 -2.98954 0.00068 0.00000 0.05305 0.05361 -2.93593 D12 -1.03169 -0.00208 0.00000 -0.01737 -0.01733 -1.04902 D13 0.57938 -0.00111 0.00000 -0.02001 -0.02026 0.55912 D14 -0.01817 0.00077 0.00000 0.05541 0.05587 0.03770 D15 1.93969 -0.00199 0.00000 -0.01501 -0.01507 1.92462 D16 -2.73243 -0.00102 0.00000 -0.01765 -0.01800 -2.75042 D17 -0.76490 -0.00029 0.00000 0.14218 0.14551 -0.61939 D18 -2.89911 -0.00083 0.00000 0.11149 0.10940 -2.78971 D19 1.34797 0.00066 0.00000 0.15190 0.15307 1.50104 D20 -2.93979 0.00032 0.00000 0.15934 0.16245 -2.77733 D21 1.20918 -0.00022 0.00000 0.12865 0.12634 1.33553 D22 -0.82692 0.00127 0.00000 0.16906 0.17001 -0.65691 D23 1.37102 -0.00099 0.00000 0.12344 0.12622 1.49723 D24 -0.76320 -0.00153 0.00000 0.09275 0.09011 -0.67309 D25 -2.79930 -0.00004 0.00000 0.13316 0.13377 -2.66553 D26 -3.08723 -0.00146 0.00000 0.09879 0.09969 -2.98754 D27 -1.10572 -0.00115 0.00000 0.13122 0.13020 -0.97552 D28 1.04121 -0.00173 0.00000 0.14620 0.14113 1.18234 D29 -0.92643 -0.00041 0.00000 0.08778 0.09066 -0.83577 D30 1.05509 -0.00010 0.00000 0.12022 0.12116 1.17625 D31 -3.08117 -0.00067 0.00000 0.13520 0.13209 -2.94908 D32 1.06782 -0.00041 0.00000 0.10980 0.11209 1.17991 D33 3.04933 -0.00010 0.00000 0.14223 0.14260 -3.09125 D34 -1.08693 -0.00067 0.00000 0.15722 0.15353 -0.93340 D35 -0.16210 -0.00104 0.00000 -0.16950 -0.16829 -0.33039 D36 1.62065 -0.00051 0.00000 -0.02965 -0.03019 1.59046 D37 -1.88431 -0.00007 0.00000 -0.10204 -0.10074 -1.98506 D38 -1.96640 0.00146 0.00000 -0.03332 -0.03253 -1.99893 D39 -0.18366 0.00199 0.00000 0.10654 0.10558 -0.07808 D40 2.59456 0.00243 0.00000 0.03414 0.03502 2.62959 D41 1.66293 -0.00134 0.00000 -0.10540 -0.10518 1.55775 D42 -2.83751 -0.00081 0.00000 0.03446 0.03292 -2.80459 D43 -0.05929 -0.00037 0.00000 -0.03794 -0.03763 -0.09692 Item Value Threshold Converged? Maximum Force 0.018151 0.000450 NO RMS Force 0.003022 0.000300 NO Maximum Displacement 0.265025 0.001800 NO RMS Displacement 0.081048 0.001200 NO Predicted change in Energy=-2.501120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.430470 0.870461 0.469526 2 1 0 -4.406760 0.852549 0.980563 3 6 0 -2.862237 2.119949 0.168369 4 1 0 -3.427234 3.033475 0.411984 5 6 0 -2.735287 -0.314337 0.283919 6 1 0 -3.157277 -1.255131 0.669831 7 6 0 -1.538864 2.212128 -0.241131 8 1 0 -1.034253 3.184774 -0.292257 9 6 0 -0.684129 1.344532 1.553014 10 1 0 0.294255 1.642414 1.150881 11 1 0 -1.133112 2.044132 2.271071 12 6 0 -1.074252 0.016546 1.556947 13 1 0 -0.421101 -0.733814 1.082688 14 1 0 -1.758967 -0.387113 2.318519 15 1 0 -1.066276 1.408968 -0.824554 16 1 0 -2.017336 -0.431388 -0.545145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102099 0.000000 3 C 1.405277 2.156736 0.000000 4 H 2.163782 2.457476 1.101409 0.000000 5 C 1.386173 2.154242 2.440331 3.420970 0.000000 6 H 2.152416 2.469833 3.424861 4.304823 1.100953 7 C 2.425547 3.400855 1.388346 2.160350 2.844316 8 H 3.417340 4.293384 2.165076 2.499041 3.933099 9 C 2.990163 3.798384 2.694934 3.417470 2.927404 10 H 3.864419 4.769951 3.340182 4.041102 3.709262 11 H 3.146572 3.715111 2.723413 3.114161 3.475358 12 C 2.731926 3.483781 3.090202 3.993661 2.118755 13 H 3.464963 4.290974 3.865112 4.866123 2.483838 14 H 2.791807 3.215228 3.482199 4.256573 2.257896 15 H 2.748462 3.837562 2.171835 3.121246 2.642742 16 H 2.172858 3.112173 2.780697 3.861242 1.102951 6 7 8 9 10 6 H 0.000000 7 C 3.933319 0.000000 8 H 5.014539 1.096944 0.000000 9 C 3.695229 2.168467 2.629468 0.000000 10 H 4.532135 2.371202 2.495287 1.098946 0.000000 11 H 4.188836 2.550298 2.807399 1.098468 1.858382 12 C 2.596754 2.875680 3.668628 1.384109 2.163596 13 H 2.815827 3.417670 4.197828 2.147071 2.482508 14 H 2.329570 3.654628 4.483273 2.177123 3.114174 15 H 3.701742 1.099449 1.854145 2.408945 2.409955 16 H 1.858543 2.703616 3.755933 3.055094 3.538448 11 12 13 14 15 11 H 0.000000 12 C 2.150475 0.000000 13 H 3.104223 1.102075 0.000000 14 H 2.510955 1.100802 1.854013 0.000000 15 H 3.160822 2.758704 2.940295 3.685733 0.000000 16 H 3.852418 2.347092 2.299841 2.875636 2.090333 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 1.156421 -0.804022 -0.335531 2 1 0 1.673987 -1.344474 -1.144641 3 6 0 1.334541 0.587127 -0.247309 4 1 0 2.015169 1.082027 -0.957887 5 6 0 0.240791 -1.477135 0.458202 6 1 0 0.025720 -2.537630 0.255242 7 6 0 0.523301 1.350433 0.581400 8 1 0 0.524941 2.445292 0.513825 9 6 0 -1.345423 0.832733 -0.389223 10 1 0 -1.808965 1.606510 0.238534 11 1 0 -1.066265 1.150795 -1.402899 12 6 0 -1.551635 -0.510483 -0.126531 13 1 0 -2.128236 -0.797855 0.767626 14 1 0 -1.532760 -1.269450 -0.923637 15 1 0 0.121043 0.940444 1.518889 16 1 0 0.027389 -1.147575 1.488906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3364372 3.8320774 2.4537353 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 141.9875071971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000857 -0.001445 0.009230 Ang= 1.08 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) = 0.114328182562 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.003178962 -0.004704193 -0.005889833 2 1 0.000929819 0.000186408 0.000669183 3 6 0.012779094 -0.004249073 -0.002745615 4 1 0.000702293 -0.000836946 0.001045711 5 6 -0.009202115 0.008802278 -0.006522597 6 1 0.001602446 0.000970905 -0.000212077 7 6 -0.015085785 0.000414443 0.004860689 8 1 -0.000752327 0.000575153 -0.000152200 9 6 -0.000968469 -0.012309382 0.001126167 10 1 -0.000138164 -0.000278453 -0.000668723 11 1 -0.001244801 0.001655699 -0.002837129 12 6 0.007777742 0.006344844 0.006761252 13 1 -0.002546319 0.000547944 -0.001336662 14 1 0.002769833 0.002600240 0.003163128 15 1 0.000910146 0.000091177 0.000955311 16 1 -0.000712355 0.000188955 0.001783395 ------------------------------------------------------------------- Cartesian Forces: Max 0.015085785 RMS 0.004724876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014793834 RMS 0.002689572 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07595 -0.00092 0.00942 0.01226 0.01313 Eigenvalues --- 0.01651 0.02012 0.02509 0.02740 0.03021 Eigenvalues --- 0.03314 0.03635 0.03808 0.04034 0.04278 Eigenvalues --- 0.04708 0.04968 0.05414 0.05959 0.06268 Eigenvalues --- 0.06597 0.06698 0.08881 0.09820 0.10040 Eigenvalues --- 0.10304 0.12981 0.16486 0.36768 0.38208 Eigenvalues --- 0.38501 0.38701 0.38781 0.38917 0.39483 Eigenvalues --- 0.40314 0.41310 0.42414 0.43526 0.47372 Eigenvalues --- 0.48511 0.71536 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D16 1 -0.64555 -0.48502 0.24760 0.16799 0.15939 D10 D41 D7 R14 A20 1 -0.14592 0.14267 -0.13882 0.12844 0.12236 RFO step: Lambda0=9.604986239D-04 Lambda=-4.11858529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11141894 RMS(Int)= 0.01069654 Iteration 2 RMS(Cart)= 0.01234012 RMS(Int)= 0.00282243 Iteration 3 RMS(Cart)= 0.00010601 RMS(Int)= 0.00282134 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00282134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08266 -0.00052 0.00000 -0.00004 -0.00004 2.08262 R2 2.65559 -0.00535 0.00000 -0.00522 -0.00306 2.65253 R3 2.61949 -0.01022 0.00000 -0.00447 -0.00423 2.61526 R4 2.08136 -0.00082 0.00000 0.00026 0.00026 2.08162 R5 2.62359 -0.01479 0.00000 -0.00764 -0.00564 2.61796 R6 2.08050 -0.00152 0.00000 -0.00294 -0.00294 2.07756 R7 4.00387 0.00797 0.00000 0.05106 0.05034 4.05421 R8 2.08427 -0.00182 0.00000 -0.00222 -0.00222 2.08206 R9 2.07292 0.00017 0.00000 0.00376 0.00376 2.07668 R10 4.09781 -0.00002 0.00000 -0.04906 -0.04986 4.04795 R11 2.07766 -0.00018 0.00000 0.00196 0.00196 2.07962 R12 2.07671 0.00005 0.00000 0.00319 0.00319 2.07990 R13 2.07580 -0.00029 0.00000 0.00405 0.00405 2.07986 R14 2.61559 -0.01041 0.00000 -0.00096 -0.00306 2.61253 R15 2.08262 -0.00131 0.00000 -0.00313 -0.00313 2.07949 R16 2.08021 -0.00049 0.00000 -0.00225 -0.00225 2.07797 A1 2.06238 0.00008 0.00000 -0.00125 0.00025 2.06262 A2 2.08571 0.00018 0.00000 0.00001 0.00166 2.08737 A3 2.12761 -0.00040 0.00000 0.00080 -0.00253 2.12508 A4 2.07446 -0.00086 0.00000 -0.00749 -0.00687 2.06760 A5 2.10328 0.00136 0.00000 0.01340 0.01166 2.11494 A6 2.09340 -0.00045 0.00000 -0.00556 -0.00466 2.08875 A7 2.08429 -0.00020 0.00000 0.01720 0.01884 2.10313 A8 1.75101 0.00129 0.00000 -0.02630 -0.03154 1.71946 A9 2.11509 0.00058 0.00000 0.00464 0.00296 2.11804 A10 1.79603 -0.00120 0.00000 -0.00798 -0.00462 1.79141 A11 2.00677 -0.00013 0.00000 -0.00402 -0.00454 2.00223 A12 1.52868 -0.00073 0.00000 -0.00922 -0.00837 1.52031 A13 2.10727 -0.00020 0.00000 -0.01583 -0.01546 2.09181 A14 1.67611 0.00186 0.00000 0.05215 0.04674 1.72284 A15 2.11500 -0.00009 0.00000 0.01005 0.00947 2.12447 A16 1.78442 -0.00060 0.00000 0.00328 0.00689 1.79131 A17 2.01006 0.00019 0.00000 -0.01062 -0.01109 1.99897 A18 1.54814 -0.00107 0.00000 -0.00802 -0.00772 1.54042 A19 1.51047 -0.00079 0.00000 0.06893 0.07430 1.58477 A20 1.69605 -0.00278 0.00000 -0.09445 -0.08963 1.60642 A21 1.84952 0.00209 0.00000 0.06918 0.05637 1.90589 A22 2.01580 -0.00010 0.00000 -0.01072 -0.00968 2.00612 A23 2.10836 0.00027 0.00000 -0.00738 -0.01076 2.09761 A24 2.08748 0.00035 0.00000 -0.00059 0.00169 2.08917 A25 1.94883 -0.00407 0.00000 -0.00391 -0.01634 1.93250 A26 1.67070 -0.00072 0.00000 -0.08697 -0.08283 1.58786 A27 1.44121 0.00499 0.00000 0.06289 0.06934 1.51055 A28 2.07714 0.00174 0.00000 0.01749 0.01808 2.09522 A29 2.12835 -0.00224 0.00000 -0.01382 -0.01508 2.11327 A30 2.00060 0.00054 0.00000 0.00847 0.00975 2.01034 D1 -0.04535 -0.00017 0.00000 0.02469 0.02483 -0.02052 D2 2.93009 0.00009 0.00000 0.02651 0.02529 2.95537 D3 -3.05504 0.00096 0.00000 0.02862 0.03003 -3.02501 D4 -0.07960 0.00123 0.00000 0.03044 0.03048 -0.04912 D5 -0.02395 0.00017 0.00000 0.00764 0.00699 -0.01696 D6 -1.96662 0.00085 0.00000 0.02802 0.02660 -1.94002 D7 2.68548 0.00079 0.00000 0.05421 0.05538 2.74087 D8 2.98402 -0.00099 0.00000 0.00358 0.00162 2.98564 D9 1.04135 -0.00031 0.00000 0.02395 0.02123 1.06258 D10 -0.58973 -0.00037 0.00000 0.05014 0.05001 -0.53972 D11 -2.93593 -0.00095 0.00000 -0.02113 -0.01881 -2.95475 D12 -1.04902 -0.00050 0.00000 0.01241 0.01526 -1.03376 D13 0.55912 -0.00064 0.00000 0.03606 0.03654 0.59567 D14 0.03770 -0.00071 0.00000 -0.01944 -0.01854 0.01917 D15 1.92462 -0.00027 0.00000 0.01409 0.01553 1.94015 D16 -2.75042 -0.00041 0.00000 0.03774 0.03682 -2.71360 D17 -0.61939 -0.00038 0.00000 -0.22838 -0.22594 -0.84533 D18 -2.78971 -0.00037 0.00000 -0.19909 -0.19910 -2.98881 D19 1.50104 -0.00124 0.00000 -0.21939 -0.21679 1.28425 D20 -2.77733 -0.00022 0.00000 -0.23377 -0.23263 -3.00996 D21 1.33553 -0.00021 0.00000 -0.20447 -0.20578 1.12975 D22 -0.65691 -0.00108 0.00000 -0.22477 -0.22347 -0.88038 D23 1.49723 0.00016 0.00000 -0.22700 -0.22580 1.27143 D24 -0.67309 0.00016 0.00000 -0.19771 -0.19895 -0.87204 D25 -2.66553 -0.00071 0.00000 -0.21801 -0.21665 -2.88217 D26 -2.98754 -0.00060 0.00000 -0.19551 -0.19354 3.10211 D27 -0.97552 -0.00077 0.00000 -0.19799 -0.19854 -1.17407 D28 1.18234 -0.00086 0.00000 -0.21538 -0.21827 0.96407 D29 -0.83577 -0.00037 0.00000 -0.19422 -0.19165 -1.02742 D30 1.17625 -0.00053 0.00000 -0.19670 -0.19666 0.97959 D31 -2.94908 -0.00063 0.00000 -0.21409 -0.21638 3.11772 D32 1.17991 -0.00047 0.00000 -0.20671 -0.20431 0.97560 D33 -3.09125 -0.00063 0.00000 -0.20919 -0.20932 2.98261 D34 -0.93340 -0.00073 0.00000 -0.22657 -0.22904 -1.16243 D35 -0.33039 0.00232 0.00000 0.25642 0.25818 -0.07221 D36 1.59046 -0.00053 0.00000 0.15114 0.15042 1.74088 D37 -1.98506 -0.00029 0.00000 0.18587 0.18855 -1.79651 D38 -1.99893 0.00187 0.00000 0.13188 0.13446 -1.86447 D39 -0.07808 -0.00098 0.00000 0.02659 0.02670 -0.05137 D40 2.62959 -0.00074 0.00000 0.06132 0.06484 2.69442 D41 1.55775 0.00045 0.00000 0.18602 0.18531 1.74306 D42 -2.80459 -0.00239 0.00000 0.08073 0.07755 -2.72703 D43 -0.09692 -0.00215 0.00000 0.11547 0.11568 0.01876 Item Value Threshold Converged? Maximum Force 0.014794 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.376752 0.001800 NO RMS Displacement 0.117365 0.001200 NO Predicted change in Energy=-3.490342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.436430 0.830530 0.439045 2 1 0 -4.425060 0.771837 0.922512 3 6 0 -2.888769 2.101048 0.202175 4 1 0 -3.475599 2.987707 0.490055 5 6 0 -2.707189 -0.327243 0.231570 6 1 0 -3.099886 -1.300348 0.559489 7 6 0 -1.570419 2.250829 -0.196260 8 1 0 -1.111959 3.249517 -0.205800 9 6 0 -0.617157 1.313645 1.477508 10 1 0 0.371572 1.462615 1.017487 11 1 0 -0.937467 2.116025 2.159371 12 6 0 -1.125625 0.037676 1.634497 13 1 0 -0.564135 -0.829657 1.255836 14 1 0 -1.860734 -0.187744 2.420595 15 1 0 -1.075542 1.514629 -0.847551 16 1 0 -1.928902 -0.382919 -0.546303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102077 0.000000 3 C 1.403658 2.155429 0.000000 4 H 2.158136 2.449199 1.101548 0.000000 5 C 1.383935 2.153243 2.435248 3.412647 0.000000 6 H 2.160650 2.486327 3.426622 4.305043 1.099397 7 C 2.429580 3.404121 1.385363 2.154930 2.849866 8 H 3.416210 4.288196 2.154641 2.477812 3.940719 9 C 3.043043 3.886091 2.721525 3.456622 2.934810 10 H 3.903205 4.847048 3.420842 4.171908 3.646920 11 H 3.294971 3.936999 2.763769 3.160467 3.580208 12 C 2.719843 3.454300 3.068831 3.941422 2.145395 13 H 3.416643 4.193165 3.886278 4.861616 2.427803 14 H 2.728780 3.121028 3.349151 4.051945 2.351123 15 H 2.774367 3.860587 2.175685 3.117599 2.686869 16 H 2.171637 3.117961 2.766163 3.850640 1.101778 6 7 8 9 10 6 H 0.000000 7 C 3.939705 0.000000 8 H 5.023822 1.098934 0.000000 9 C 3.720169 2.142083 2.612653 0.000000 10 H 4.460352 2.421940 2.624941 1.100634 0.000000 11 H 4.348250 2.442907 2.628552 1.100614 1.855917 12 C 2.616038 2.906468 3.701729 1.382491 2.157023 13 H 2.671419 3.551138 4.367626 2.155387 2.487341 14 H 2.497419 3.588711 4.390145 2.165656 3.110560 15 H 3.741901 1.100488 1.850137 2.378321 2.361188 16 H 1.853551 2.680983 3.738707 2.948697 3.338206 11 12 13 14 15 11 H 0.000000 12 C 2.151843 0.000000 13 H 3.103675 1.100419 0.000000 14 H 2.495598 1.099613 1.857387 0.000000 15 H 3.069580 2.888677 3.190838 3.767675 0.000000 16 H 3.814228 2.361788 2.304316 2.974092 2.102299 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 1.252668 -0.683201 -0.307810 2 1 0 1.842827 -1.187030 -1.090397 3 6 0 1.253380 0.720125 -0.277262 4 1 0 1.857859 1.261179 -1.022428 5 6 0 0.416114 -1.429041 0.504087 6 1 0 0.324893 -2.515542 0.363134 7 6 0 0.371553 1.420361 0.529758 8 1 0 0.266388 2.507717 0.410372 9 6 0 -1.467847 0.679948 -0.280748 10 1 0 -2.044058 1.262626 0.454006 11 1 0 -1.294105 1.187132 -1.241960 12 6 0 -1.465851 -0.701414 -0.224942 13 1 0 -2.001439 -1.220958 0.583848 14 1 0 -1.275769 -1.305601 -1.123817 15 1 0 0.055074 1.035696 1.511057 16 1 0 0.108233 -1.065889 1.497689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3321477 3.8230432 2.4304084 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 141.8757992986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998214 -0.000427 -0.001256 -0.059720 Ang= -6.85 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) = 0.111980157128 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.003484921 -0.006256305 -0.004898278 2 1 0.000673833 0.000042807 0.000534792 3 6 0.009427668 -0.002426019 -0.001903727 4 1 0.000491946 -0.000424535 0.001023983 5 6 -0.006379892 0.008154318 -0.003258640 6 1 0.000434285 0.001301456 0.000593804 7 6 -0.010734657 0.000976040 -0.000607259 8 1 0.000142674 -0.000354570 0.000790762 9 6 0.000215817 -0.008320539 0.006611126 10 1 -0.001770820 0.000184117 -0.001823235 11 1 -0.000920108 0.000321306 -0.002197931 12 6 0.005262693 0.005599061 0.002392117 13 1 -0.000840242 0.000486077 -0.000589539 14 1 0.001461805 0.001128791 0.001202820 15 1 -0.000112359 -0.000621603 0.001465024 16 1 -0.000837562 0.000209598 0.000664180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734657 RMS 0.003574110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010477701 RMS 0.002024703 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07097 0.00179 0.00964 0.01147 0.01288 Eigenvalues --- 0.01490 0.01869 0.02504 0.02754 0.02970 Eigenvalues --- 0.03333 0.03628 0.03769 0.04073 0.04271 Eigenvalues --- 0.04812 0.05043 0.05415 0.05967 0.06269 Eigenvalues --- 0.06555 0.06775 0.09132 0.09867 0.10025 Eigenvalues --- 0.10323 0.13728 0.16544 0.37400 0.38393 Eigenvalues --- 0.38511 0.38713 0.38787 0.38933 0.39660 Eigenvalues --- 0.40336 0.41317 0.42410 0.43854 0.47682 Eigenvalues --- 0.48866 0.73042 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D16 1 0.63093 0.52573 -0.22413 -0.17422 -0.16676 D10 D7 D41 A18 R14 1 0.15252 0.14006 -0.13869 -0.12585 -0.12417 RFO step: Lambda0=5.497630970D-04 Lambda=-1.62444672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03816479 RMS(Int)= 0.00088530 Iteration 2 RMS(Cart)= 0.00101971 RMS(Int)= 0.00023808 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00023808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08262 -0.00037 0.00000 -0.00023 -0.00023 2.08239 R2 2.65253 -0.00321 0.00000 -0.00558 -0.00538 2.64715 R3 2.61526 -0.01023 0.00000 -0.02421 -0.02402 2.59124 R4 2.08162 -0.00034 0.00000 -0.00007 -0.00007 2.08155 R5 2.61796 -0.01048 0.00000 -0.02720 -0.02717 2.59078 R6 2.07756 -0.00113 0.00000 -0.00027 -0.00027 2.07729 R7 4.05421 0.00489 0.00000 -0.05052 -0.05056 4.00365 R8 2.08206 -0.00107 0.00000 -0.00179 -0.00179 2.08027 R9 2.07668 -0.00027 0.00000 -0.00054 -0.00054 2.07614 R10 4.04795 0.00131 0.00000 -0.02314 -0.02325 4.02470 R11 2.07962 -0.00050 0.00000 0.00053 0.00053 2.08015 R12 2.07990 -0.00080 0.00000 -0.00170 -0.00170 2.07820 R13 2.07986 -0.00086 0.00000 -0.00309 -0.00309 2.07677 R14 2.61253 -0.00827 0.00000 -0.00676 -0.00697 2.60556 R15 2.07949 -0.00061 0.00000 -0.00007 -0.00007 2.07943 R16 2.07797 -0.00035 0.00000 0.00119 0.00119 2.07915 A1 2.06262 0.00029 0.00000 0.00125 0.00129 2.06391 A2 2.08737 0.00018 0.00000 0.00156 0.00159 2.08896 A3 2.12508 -0.00056 0.00000 -0.00588 -0.00624 2.11885 A4 2.06760 -0.00034 0.00000 -0.00080 -0.00058 2.06701 A5 2.11494 0.00051 0.00000 -0.00544 -0.00587 2.10907 A6 2.08875 -0.00015 0.00000 0.00673 0.00694 2.09568 A7 2.10313 -0.00056 0.00000 -0.01498 -0.01477 2.08836 A8 1.71946 0.00135 0.00000 0.01790 0.01749 1.73696 A9 2.11804 0.00022 0.00000 0.01575 0.01519 2.13324 A10 1.79141 -0.00114 0.00000 -0.03082 -0.03076 1.76064 A11 2.00223 0.00033 0.00000 -0.00435 -0.00410 1.99813 A12 1.52031 -0.00016 0.00000 0.02487 0.02462 1.54493 A13 2.09181 0.00036 0.00000 0.00534 0.00560 2.09741 A14 1.72284 0.00098 0.00000 0.00868 0.00830 1.73114 A15 2.12447 -0.00043 0.00000 -0.01081 -0.01098 2.11350 A16 1.79131 -0.00136 0.00000 -0.01743 -0.01729 1.77402 A17 1.99897 0.00040 0.00000 0.00824 0.00818 2.00715 A18 1.54042 -0.00060 0.00000 0.00003 0.00023 1.54065 A19 1.58477 -0.00139 0.00000 -0.03358 -0.03330 1.55147 A20 1.60642 -0.00096 0.00000 -0.00990 -0.00960 1.59681 A21 1.90589 0.00032 0.00000 0.01576 0.01489 1.92078 A22 2.00612 0.00004 0.00000 0.00827 0.00785 2.01397 A23 2.09761 0.00036 0.00000 -0.00813 -0.00788 2.08973 A24 2.08917 0.00046 0.00000 0.01188 0.01174 2.10091 A25 1.93250 -0.00243 0.00000 -0.01978 -0.02047 1.91203 A26 1.58786 0.00016 0.00000 0.00729 0.00761 1.59548 A27 1.51055 0.00245 0.00000 0.05519 0.05558 1.56613 A28 2.09522 0.00057 0.00000 -0.00195 -0.00195 2.09327 A29 2.11327 -0.00089 0.00000 -0.01784 -0.01792 2.09535 A30 2.01034 0.00034 0.00000 0.00498 0.00419 2.01454 D1 -0.02052 -0.00014 0.00000 0.01473 0.01474 -0.00578 D2 2.95537 -0.00004 0.00000 0.01874 0.01874 2.97411 D3 -3.02501 0.00065 0.00000 0.04038 0.04037 -2.98464 D4 -0.04912 0.00075 0.00000 0.04439 0.04437 -0.00475 D5 -0.01696 0.00019 0.00000 -0.01486 -0.01485 -0.03181 D6 -1.94002 0.00087 0.00000 0.01616 0.01626 -1.92376 D7 2.74087 0.00020 0.00000 -0.02692 -0.02702 2.71385 D8 2.98564 -0.00061 0.00000 -0.04090 -0.04089 2.94476 D9 1.06258 0.00008 0.00000 -0.00987 -0.00977 1.05281 D10 -0.53972 -0.00060 0.00000 -0.05296 -0.05305 -0.59277 D11 -2.95475 0.00003 0.00000 0.00666 0.00669 -2.94806 D12 -1.03376 -0.00082 0.00000 -0.00669 -0.00665 -1.04041 D13 0.59567 -0.00101 0.00000 -0.00326 -0.00336 0.59231 D14 0.01917 0.00011 0.00000 0.00999 0.01002 0.02919 D15 1.94015 -0.00074 0.00000 -0.00335 -0.00331 1.93683 D16 -2.71360 -0.00093 0.00000 0.00008 -0.00002 -2.71363 D17 -0.84533 -0.00021 0.00000 -0.05417 -0.05408 -0.89942 D18 -2.98881 -0.00026 0.00000 -0.05017 -0.05004 -3.03885 D19 1.28425 -0.00057 0.00000 -0.05420 -0.05448 1.22977 D20 -3.00996 0.00028 0.00000 -0.03445 -0.03435 -3.04431 D21 1.12975 0.00022 0.00000 -0.03044 -0.03031 1.09944 D22 -0.88038 -0.00009 0.00000 -0.03448 -0.03474 -0.91512 D23 1.27143 0.00003 0.00000 -0.03408 -0.03372 1.23772 D24 -0.87204 -0.00002 0.00000 -0.03007 -0.02968 -0.90172 D25 -2.88217 -0.00034 0.00000 -0.03411 -0.03411 -2.91628 D26 3.10211 -0.00046 0.00000 -0.06823 -0.06851 3.03360 D27 -1.17407 -0.00052 0.00000 -0.06181 -0.06185 -1.23592 D28 0.96407 -0.00035 0.00000 -0.04899 -0.04929 0.91478 D29 -1.02742 -0.00016 0.00000 -0.06504 -0.06520 -1.09263 D30 0.97959 -0.00021 0.00000 -0.05862 -0.05855 0.92104 D31 3.11772 -0.00004 0.00000 -0.04581 -0.04599 3.07174 D32 0.97560 0.00002 0.00000 -0.05780 -0.05792 0.91768 D33 2.98261 -0.00004 0.00000 -0.05137 -0.05127 2.93135 D34 -1.16243 0.00013 0.00000 -0.03856 -0.03870 -1.20114 D35 -0.07221 0.00039 0.00000 0.06450 0.06435 -0.00786 D36 1.74088 -0.00078 0.00000 0.05910 0.05898 1.79986 D37 -1.79651 -0.00064 0.00000 0.01661 0.01673 -1.77977 D38 -1.86447 0.00174 0.00000 0.09999 0.09996 -1.76451 D39 -0.05137 0.00057 0.00000 0.09460 0.09459 0.04322 D40 2.69442 0.00071 0.00000 0.05211 0.05234 2.74677 D41 1.74306 -0.00037 0.00000 0.06866 0.06845 1.81151 D42 -2.72703 -0.00154 0.00000 0.06326 0.06308 -2.66395 D43 0.01876 -0.00141 0.00000 0.02078 0.02083 0.03960 Item Value Threshold Converged? Maximum Force 0.010478 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.158651 0.001800 NO RMS Displacement 0.038259 0.001200 NO Predicted change in Energy=-6.127296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.428705 0.823319 0.412518 2 1 0 -4.424447 0.745593 0.878092 3 6 0 -2.888590 2.100067 0.211354 4 1 0 -3.481718 2.975136 0.520829 5 6 0 -2.678002 -0.308185 0.221728 6 1 0 -3.062834 -1.279993 0.562099 7 6 0 -1.583934 2.257731 -0.179296 8 1 0 -1.117749 3.252357 -0.158857 9 6 0 -0.619959 1.297452 1.459172 10 1 0 0.339358 1.410721 0.933533 11 1 0 -0.886601 2.121204 2.135998 12 6 0 -1.151321 0.039388 1.648992 13 1 0 -0.595577 -0.848163 1.310985 14 1 0 -1.875264 -0.136607 2.458599 15 1 0 -1.098836 1.530221 -0.847950 16 1 0 -1.899120 -0.372094 -0.553573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101954 0.000000 3 C 1.400812 2.153601 0.000000 4 H 2.155193 2.446883 1.101509 0.000000 5 C 1.371225 2.142740 2.417464 3.393467 0.000000 6 H 2.140131 2.461066 3.402674 4.275897 1.099255 7 C 2.410594 3.387204 1.370983 2.146260 2.818107 8 H 3.401060 4.277076 2.144926 2.475313 3.905981 9 C 3.034690 3.887973 2.710707 3.447431 2.888750 10 H 3.848999 4.810333 3.378815 4.149499 3.544821 11 H 3.334244 3.998874 2.777168 3.173736 3.574280 12 C 2.707378 3.436040 3.054719 3.914348 2.118642 13 H 3.409943 4.169857 3.893476 4.855077 2.411338 14 H 2.742460 3.126439 3.328611 4.002324 2.382733 15 H 2.741675 3.828126 2.156402 3.104748 2.649096 16 H 2.168404 3.110654 2.770513 3.855244 1.100833 6 7 8 9 10 6 H 0.000000 7 C 3.905420 0.000000 8 H 4.984509 1.098647 0.000000 9 C 3.662731 2.129780 2.586014 0.000000 10 H 4.353483 2.377996 2.590000 1.099734 0.000000 11 H 4.333739 2.421878 2.568909 1.098981 1.858409 12 C 2.564368 2.907032 3.686816 1.378804 2.148152 13 H 2.614319 3.583903 4.387181 2.150864 2.473687 14 H 2.512840 3.574384 4.348561 2.152015 3.102354 15 H 3.707132 1.100768 1.854982 2.367767 2.292676 16 H 1.850199 2.674959 3.728670 2.911147 3.225010 11 12 13 14 15 11 H 0.000000 12 C 2.154347 0.000000 13 H 3.095558 1.100385 0.000000 14 H 2.485807 1.100241 1.860357 0.000000 15 H 3.049303 2.908618 3.251305 3.783441 0.000000 16 H 3.804671 2.362163 2.324316 3.021457 2.084686 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 1.192105 -0.786007 -0.286769 2 1 0 1.742842 -1.353354 -1.054303 3 6 0 1.302877 0.610419 -0.287475 4 1 0 1.939508 1.085611 -1.050506 5 6 0 0.281720 -1.430073 0.511127 6 1 0 0.086603 -2.501073 0.358657 7 6 0 0.495875 1.379886 0.510186 8 1 0 0.460810 2.469349 0.372834 9 6 0 -1.401756 0.788866 -0.255094 10 1 0 -1.881933 1.377690 0.539973 11 1 0 -1.221697 1.326627 -1.196450 12 6 0 -1.507567 -0.585847 -0.246749 13 1 0 -2.104853 -1.085914 0.530444 14 1 0 -1.374756 -1.154405 -1.179291 15 1 0 0.170015 1.025027 1.499923 16 1 0 0.003933 -1.053019 1.507369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989561 3.8604681 2.4595745 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 142.3319688520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999125 0.000577 -0.000415 0.041806 Ang= 4.79 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) = 0.111971200249 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006432083 0.006089271 0.000005360 2 1 -0.000034918 0.000295653 0.000702205 3 6 -0.007890322 -0.000382457 0.001617162 4 1 -0.000035898 0.000043060 0.000942648 5 6 0.001628139 -0.009670791 -0.002863800 6 1 -0.000058979 -0.000895602 -0.000532958 7 6 0.006283278 0.003859544 -0.005143073 8 1 0.000556177 0.000133837 -0.000274827 9 6 0.003509505 -0.001943662 0.002505204 10 1 0.001006330 0.000451384 0.000442024 11 1 -0.001101255 0.000566660 -0.001073366 12 6 0.001989536 0.001060299 0.004048537 13 1 -0.001406150 -0.000078372 -0.001113395 14 1 0.000822735 -0.000304910 0.000469855 15 1 0.001088497 0.000095579 0.000137377 16 1 0.000075410 0.000680507 0.000131047 ------------------------------------------------------------------- Cartesian Forces: Max 0.009670791 RMS 0.002833919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009751906 RMS 0.001669574 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 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 --- -0.06427 -0.00411 0.00987 0.01043 0.01284 Eigenvalues --- 0.01629 0.01793 0.02569 0.02804 0.02960 Eigenvalues --- 0.03341 0.03606 0.03756 0.04072 0.04327 Eigenvalues --- 0.04731 0.05113 0.05351 0.05823 0.06257 Eigenvalues --- 0.06586 0.06819 0.09212 0.09860 0.10128 Eigenvalues --- 0.10332 0.13935 0.16592 0.38248 0.38408 Eigenvalues --- 0.38574 0.38725 0.38793 0.38943 0.39804 Eigenvalues --- 0.40378 0.41319 0.42409 0.44602 0.47644 Eigenvalues --- 0.48997 0.73737 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D16 D42 1 0.56834 0.55977 -0.20365 -0.20323 -0.18726 D40 A18 D41 A20 R14 1 0.16857 -0.16052 -0.13392 -0.13123 -0.12738 RFO step: Lambda0=2.550467238D-04 Lambda=-4.34035563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08202478 RMS(Int)= 0.00353035 Iteration 2 RMS(Cart)= 0.00435232 RMS(Int)= 0.00120099 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00120099 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08239 0.00031 0.00000 -0.00184 -0.00184 2.08056 R2 2.64715 0.00198 0.00000 -0.01088 -0.01015 2.63700 R3 2.59124 0.00951 0.00000 0.07118 0.07091 2.66215 R4 2.08155 0.00032 0.00000 0.00148 0.00148 2.08303 R5 2.59078 0.00975 0.00000 0.05191 0.05294 2.64372 R6 2.07729 0.00065 0.00000 0.00174 0.00174 2.07903 R7 4.00365 0.00456 0.00000 -0.09835 -0.09862 3.90504 R8 2.08027 -0.00008 0.00000 0.00138 0.00138 2.08166 R9 2.07614 0.00035 0.00000 -0.00102 -0.00102 2.07513 R10 4.02470 0.00365 0.00000 0.03222 0.03204 4.05674 R11 2.08015 0.00033 0.00000 -0.00165 -0.00165 2.07850 R12 2.07820 0.00071 0.00000 0.00199 0.00199 2.08019 R13 2.07677 0.00003 0.00000 -0.00139 -0.00139 2.07538 R14 2.60556 0.00203 0.00000 0.01524 0.01442 2.61998 R15 2.07943 -0.00030 0.00000 0.00220 0.00220 2.08162 R16 2.07915 -0.00015 0.00000 0.00033 0.00033 2.07948 A1 2.06391 -0.00021 0.00000 0.01143 0.01188 2.07579 A2 2.08896 0.00041 0.00000 -0.00028 0.00036 2.08932 A3 2.11885 -0.00030 0.00000 -0.01476 -0.01627 2.10257 A4 2.06701 -0.00058 0.00000 -0.00175 -0.00197 2.06504 A5 2.10907 0.00064 0.00000 0.01689 0.01688 2.12595 A6 2.09568 -0.00013 0.00000 -0.01836 -0.01846 2.07722 A7 2.08836 0.00036 0.00000 0.00426 0.00442 2.09278 A8 1.73696 -0.00094 0.00000 0.00619 0.00451 1.74146 A9 2.13324 -0.00028 0.00000 -0.03151 -0.03265 2.10059 A10 1.76064 0.00099 0.00000 0.02209 0.02338 1.78403 A11 1.99813 -0.00003 0.00000 0.00258 0.00130 1.99944 A12 1.54493 -0.00018 0.00000 0.03618 0.03651 1.58143 A13 2.09741 0.00043 0.00000 -0.00804 -0.00801 2.08940 A14 1.73114 -0.00074 0.00000 0.01136 0.00901 1.74015 A15 2.11350 0.00029 0.00000 0.00682 0.00720 2.12070 A16 1.77402 0.00031 0.00000 -0.01338 -0.01180 1.76221 A17 2.00715 -0.00049 0.00000 0.00549 0.00529 2.01245 A18 1.54065 -0.00019 0.00000 -0.00877 -0.00860 1.53205 A19 1.55147 -0.00028 0.00000 0.00476 0.00743 1.55890 A20 1.59681 -0.00073 0.00000 -0.06133 -0.05947 1.53735 A21 1.92078 0.00063 0.00000 0.01459 0.00925 1.93003 A22 2.01397 -0.00017 0.00000 -0.00332 -0.00392 2.01005 A23 2.08973 0.00049 0.00000 0.00605 0.00578 2.09551 A24 2.10091 -0.00020 0.00000 0.01373 0.01411 2.11502 A25 1.91203 0.00145 0.00000 0.00326 -0.00233 1.90970 A26 1.59548 -0.00127 0.00000 -0.02573 -0.02405 1.57142 A27 1.56613 -0.00040 0.00000 0.08406 0.08677 1.65290 A28 2.09327 0.00010 0.00000 -0.01108 -0.01068 2.08259 A29 2.09535 0.00011 0.00000 -0.00852 -0.01002 2.08533 A30 2.01454 -0.00017 0.00000 -0.00586 -0.00631 2.00823 D1 -0.00578 -0.00005 0.00000 0.05669 0.05666 0.05088 D2 2.97411 -0.00056 0.00000 0.03229 0.03137 3.00548 D3 -2.98464 0.00061 0.00000 0.08211 0.08276 -2.90188 D4 -0.00475 0.00009 0.00000 0.05771 0.05746 0.05272 D5 -0.03181 0.00037 0.00000 0.04863 0.04826 0.01645 D6 -1.92376 -0.00034 0.00000 0.01633 0.01520 -1.90856 D7 2.71385 0.00054 0.00000 -0.02435 -0.02371 2.69014 D8 2.94476 -0.00035 0.00000 0.02389 0.02300 2.96775 D9 1.05281 -0.00107 0.00000 -0.00841 -0.01006 1.04274 D10 -0.59277 -0.00019 0.00000 -0.04908 -0.04897 -0.64174 D11 -2.94806 0.00043 0.00000 0.03948 0.04056 -2.90750 D12 -1.04041 0.00047 0.00000 0.02783 0.02924 -1.01117 D13 0.59231 -0.00015 0.00000 0.02578 0.02607 0.61838 D14 0.02919 -0.00014 0.00000 0.01628 0.01664 0.04583 D15 1.93683 -0.00009 0.00000 0.00463 0.00533 1.94216 D16 -2.71363 -0.00072 0.00000 0.00258 0.00216 -2.71147 D17 -0.89942 -0.00007 0.00000 -0.14046 -0.13986 -1.03927 D18 -3.03885 0.00000 0.00000 -0.11794 -0.11748 3.12685 D19 1.22977 0.00019 0.00000 -0.11402 -0.11279 1.11698 D20 -3.04431 -0.00046 0.00000 -0.15425 -0.15411 3.08477 D21 1.09944 -0.00039 0.00000 -0.13174 -0.13173 0.96770 D22 -0.91512 -0.00020 0.00000 -0.12782 -0.12704 -1.04216 D23 1.23772 -0.00045 0.00000 -0.16543 -0.16557 1.07214 D24 -0.90172 -0.00038 0.00000 -0.14291 -0.14320 -1.04492 D25 -2.91628 -0.00019 0.00000 -0.13900 -0.13851 -3.05479 D26 3.03360 0.00003 0.00000 -0.15001 -0.14954 2.88406 D27 -1.23592 -0.00013 0.00000 -0.15268 -0.15242 -1.38834 D28 0.91478 -0.00051 0.00000 -0.16146 -0.16094 0.75384 D29 -1.09263 0.00033 0.00000 -0.15904 -0.15890 -1.25152 D30 0.92104 0.00017 0.00000 -0.16171 -0.16177 0.75926 D31 3.07174 -0.00021 0.00000 -0.17049 -0.17029 2.90145 D32 0.91768 -0.00019 0.00000 -0.15614 -0.15591 0.76177 D33 2.93135 -0.00035 0.00000 -0.15882 -0.15879 2.77256 D34 -1.20114 -0.00073 0.00000 -0.16760 -0.16731 -1.36844 D35 -0.00786 0.00012 0.00000 0.17380 0.17477 0.16691 D36 1.79986 -0.00045 0.00000 0.13801 0.13794 1.93781 D37 -1.77977 -0.00040 0.00000 0.07055 0.07206 -1.70771 D38 -1.76451 -0.00018 0.00000 0.15548 0.15651 -1.60799 D39 0.04322 -0.00075 0.00000 0.11969 0.11969 0.16290 D40 2.74677 -0.00070 0.00000 0.05223 0.05380 2.80057 D41 1.81151 -0.00047 0.00000 0.11315 0.11279 1.92429 D42 -2.66395 -0.00104 0.00000 0.07736 0.07596 -2.58800 D43 0.03960 -0.00099 0.00000 0.00990 0.01007 0.04967 Item Value Threshold Converged? Maximum Force 0.009752 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.262036 0.001800 NO RMS Displacement 0.081715 0.001200 NO Predicted change in Energy=-2.068379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.445472 0.808279 0.389296 2 1 0 -4.452010 0.696637 0.821246 3 6 0 -2.920467 2.090492 0.223293 4 1 0 -3.514885 2.948736 0.577023 5 6 0 -2.625697 -0.325813 0.226893 6 1 0 -2.999461 -1.318966 0.517296 7 6 0 -1.593353 2.299036 -0.167188 8 1 0 -1.149983 3.299519 -0.076071 9 6 0 -0.582769 1.258780 1.415546 10 1 0 0.342552 1.278000 0.819602 11 1 0 -0.747938 2.139732 2.050197 12 6 0 -1.210676 0.052324 1.684620 13 1 0 -0.698809 -0.890111 1.433195 14 1 0 -1.922964 -0.012788 2.520871 15 1 0 -1.089521 1.624186 -0.874646 16 1 0 -1.841848 -0.339895 -0.546947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100983 0.000000 3 C 1.395442 2.155459 0.000000 4 H 2.149795 2.451489 1.102289 0.000000 5 C 1.408748 2.175794 2.434221 3.411146 0.000000 6 H 2.177265 2.502987 3.423022 4.299130 1.100176 7 C 2.441798 3.422953 1.398999 2.160612 2.847958 8 H 3.419374 4.299250 2.164712 2.478374 3.925882 9 C 3.074282 3.954772 2.752824 3.486599 2.845591 10 H 3.841215 4.829680 3.415116 4.210703 3.425496 11 H 3.436285 4.160889 2.838994 3.237395 3.595737 12 C 2.691403 3.415671 3.035291 3.863335 2.066456 13 H 3.393879 4.120531 3.909427 4.837361 2.342327 14 H 2.745140 3.128591 3.270728 3.883733 2.419535 15 H 2.795311 3.878496 2.185240 3.121565 2.715828 16 H 2.183223 3.123987 2.768297 3.857131 1.101566 6 7 8 9 10 6 H 0.000000 7 C 3.941523 0.000000 8 H 5.010295 1.098110 0.000000 9 C 3.645824 2.146732 2.590611 0.000000 10 H 4.243192 2.400832 2.667663 1.100790 0.000000 11 H 4.402469 2.378424 2.455150 1.098243 1.856370 12 C 2.538274 2.936555 3.694319 1.386436 2.159411 13 H 2.513123 3.678600 4.475985 2.152095 2.482264 14 H 2.622835 3.560735 4.279367 2.152847 3.113360 15 H 3.774589 1.099894 1.856911 2.373879 2.245252 16 H 1.852367 2.677671 3.734399 2.827087 3.042474 11 12 13 14 15 11 H 0.000000 12 C 2.169112 0.000000 13 H 3.092419 1.101547 0.000000 14 H 2.497111 1.100414 1.857765 0.000000 15 H 2.989511 3.005873 3.435182 3.860550 0.000000 16 H 3.753711 2.352043 2.351646 3.086274 2.128614 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 1.146847 -0.892444 -0.254897 2 1 0 1.667953 -1.537106 -0.979482 3 6 0 1.361323 0.485649 -0.300920 4 1 0 2.010404 0.887547 -1.096039 5 6 0 0.116445 -1.428783 0.542085 6 1 0 -0.152614 -2.491456 0.448697 7 6 0 0.614182 1.374639 0.479255 8 1 0 0.649747 2.450696 0.263195 9 6 0 -1.360637 0.885568 -0.205842 10 1 0 -1.779411 1.421826 0.659487 11 1 0 -1.167324 1.506207 -1.091039 12 6 0 -1.513434 -0.488335 -0.311902 13 1 0 -2.183404 -1.012263 0.388130 14 1 0 -1.393275 -0.972465 -1.292764 15 1 0 0.281629 1.109535 1.493599 16 1 0 -0.122061 -0.980288 1.519538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3552234 3.8439091 2.4414164 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 141.9743538186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999215 0.004685 0.004031 0.039142 Ang= 4.54 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) = 0.112930988652 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.016018152 -0.008331627 -0.002892184 2 1 0.000922860 -0.000543825 -0.000437865 3 6 0.010300083 -0.004398859 -0.002270863 4 1 -0.000015450 -0.000106372 -0.001346753 5 6 -0.005909027 0.017467685 0.006866228 6 1 -0.000557303 0.001877837 0.000203890 7 6 -0.009642192 -0.008933998 0.011677972 8 1 -0.000740999 0.000005096 -0.001126786 9 6 -0.003285869 0.009296302 -0.009967675 10 1 0.001169776 -0.001204462 0.002753193 11 1 -0.000126182 -0.001084357 0.001955346 12 6 -0.005869000 -0.004537852 -0.004584915 13 1 0.000485631 -0.000280255 0.000478646 14 1 0.000396327 -0.000154093 0.000326712 15 1 -0.001896011 0.000635703 -0.000922409 16 1 -0.001250797 0.000293078 -0.000712536 ------------------------------------------------------------------- Cartesian Forces: Max 0.017467685 RMS 0.005526549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020763417 RMS 0.003239346 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 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 --- -0.07055 0.00203 0.00779 0.01009 0.01301 Eigenvalues --- 0.01542 0.01791 0.02536 0.02826 0.02960 Eigenvalues --- 0.03295 0.03634 0.03768 0.04109 0.04334 Eigenvalues --- 0.04740 0.05128 0.05366 0.05803 0.06279 Eigenvalues --- 0.06552 0.06839 0.09340 0.09866 0.10281 Eigenvalues --- 0.10325 0.14548 0.16740 0.38408 0.38495 Eigenvalues --- 0.38706 0.38791 0.38846 0.39085 0.39860 Eigenvalues --- 0.40391 0.41330 0.42412 0.45054 0.47934 Eigenvalues --- 0.49165 0.74750 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D10 1 0.64311 0.48629 -0.17799 -0.17193 0.16860 D40 D16 D7 A18 R14 1 0.16465 -0.15834 0.15116 -0.13054 -0.12889 RFO step: Lambda0=8.814952751D-04 Lambda=-2.68418723D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03523331 RMS(Int)= 0.00075281 Iteration 2 RMS(Cart)= 0.00082087 RMS(Int)= 0.00022313 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08056 -0.00096 0.00000 0.00151 0.00151 2.08206 R2 2.63700 -0.00853 0.00000 0.00518 0.00536 2.64237 R3 2.66215 -0.02076 0.00000 -0.05379 -0.05388 2.60827 R4 2.08303 -0.00051 0.00000 -0.00068 -0.00068 2.08235 R5 2.64372 -0.01553 0.00000 -0.03437 -0.03410 2.60963 R6 2.07903 -0.00145 0.00000 -0.00195 -0.00195 2.07708 R7 3.90504 -0.00711 0.00000 0.07851 0.07836 3.98340 R8 2.08166 -0.00039 0.00000 -0.00060 -0.00060 2.08105 R9 2.07513 -0.00039 0.00000 0.00156 0.00156 2.07669 R10 4.05674 -0.00712 0.00000 -0.01309 -0.01306 4.04368 R11 2.07850 -0.00067 0.00000 0.00094 0.00094 2.07943 R12 2.08019 -0.00053 0.00000 -0.00109 -0.00109 2.07911 R13 2.07538 0.00028 0.00000 0.00203 0.00203 2.07741 R14 2.61998 0.00148 0.00000 -0.00606 -0.00626 2.61373 R15 2.08162 0.00036 0.00000 -0.00172 -0.00172 2.07990 R16 2.07948 0.00000 0.00000 -0.00090 -0.00090 2.07858 A1 2.07579 -0.00028 0.00000 -0.01022 -0.01010 2.06569 A2 2.08932 -0.00164 0.00000 -0.00123 -0.00106 2.08826 A3 2.10257 0.00211 0.00000 0.01355 0.01317 2.11574 A4 2.06504 0.00059 0.00000 0.00047 0.00045 2.06548 A5 2.12595 -0.00037 0.00000 -0.00890 -0.00891 2.11704 A6 2.07722 -0.00004 0.00000 0.01046 0.01042 2.08764 A7 2.09278 -0.00064 0.00000 0.00303 0.00292 2.09570 A8 1.74146 0.00119 0.00000 -0.01510 -0.01525 1.72621 A9 2.10059 -0.00052 0.00000 0.01560 0.01501 2.11560 A10 1.78403 -0.00118 0.00000 -0.00789 -0.00772 1.77630 A11 1.99944 0.00057 0.00000 0.00071 0.00034 1.99977 A12 1.58143 0.00134 0.00000 -0.01957 -0.01938 1.56205 A13 2.08940 -0.00021 0.00000 0.00234 0.00232 2.09171 A14 1.74015 0.00131 0.00000 0.00063 0.00037 1.74052 A15 2.12070 -0.00088 0.00000 0.00195 0.00196 2.12266 A16 1.76221 -0.00042 0.00000 0.01189 0.01194 1.77415 A17 2.01245 0.00026 0.00000 -0.00868 -0.00871 2.00374 A18 1.53205 0.00128 0.00000 -0.00105 -0.00093 1.53112 A19 1.55890 0.00266 0.00000 0.02357 0.02404 1.58294 A20 1.53735 0.00253 0.00000 0.01670 0.01685 1.55420 A21 1.93003 -0.00328 0.00000 -0.00695 -0.00763 1.92240 A22 2.01005 0.00062 0.00000 0.00759 0.00715 2.01720 A23 2.09551 -0.00025 0.00000 -0.00528 -0.00533 2.09018 A24 2.11502 -0.00093 0.00000 -0.01359 -0.01362 2.10140 A25 1.90970 -0.00200 0.00000 0.00224 0.00142 1.91112 A26 1.57142 0.00156 0.00000 -0.00162 -0.00142 1.57000 A27 1.65290 0.00057 0.00000 -0.04585 -0.04529 1.60762 A28 2.08259 0.00027 0.00000 0.01270 0.01273 2.09532 A29 2.08533 -0.00005 0.00000 0.00884 0.00828 2.09361 A30 2.00823 -0.00022 0.00000 -0.00028 -0.00082 2.00741 D1 0.05088 -0.00045 0.00000 -0.03845 -0.03852 0.01236 D2 3.00548 0.00065 0.00000 -0.02473 -0.02489 2.98059 D3 -2.90188 -0.00142 0.00000 -0.05086 -0.05089 -2.95278 D4 0.05272 -0.00032 0.00000 -0.03713 -0.03727 0.01545 D5 0.01645 0.00011 0.00000 -0.01540 -0.01552 0.00093 D6 -1.90856 0.00100 0.00000 0.00324 0.00301 -1.90556 D7 2.69014 -0.00119 0.00000 0.03185 0.03200 2.72214 D8 2.96775 0.00123 0.00000 -0.00385 -0.00394 2.96382 D9 1.04274 0.00213 0.00000 0.01479 0.01459 1.05733 D10 -0.64174 -0.00006 0.00000 0.04340 0.04358 -0.59815 D11 -2.90750 -0.00196 0.00000 -0.03042 -0.03038 -2.93788 D12 -1.01117 -0.00168 0.00000 -0.01474 -0.01477 -1.02594 D13 0.61838 0.00048 0.00000 -0.01519 -0.01523 0.60315 D14 0.04583 -0.00079 0.00000 -0.01766 -0.01765 0.02818 D15 1.94216 -0.00051 0.00000 -0.00199 -0.00204 1.94012 D16 -2.71147 0.00166 0.00000 -0.00243 -0.00250 -2.71397 D17 -1.03927 0.00033 0.00000 0.04783 0.04802 -0.99125 D18 3.12685 -0.00018 0.00000 0.03427 0.03452 -3.12182 D19 1.11698 -0.00013 0.00000 0.03650 0.03669 1.15367 D20 3.08477 0.00099 0.00000 0.05299 0.05304 3.13780 D21 0.96770 0.00048 0.00000 0.03943 0.03953 1.00724 D22 -1.04216 0.00054 0.00000 0.04166 0.04171 -1.00045 D23 1.07214 0.00021 0.00000 0.05795 0.05803 1.13017 D24 -1.04492 -0.00030 0.00000 0.04439 0.04453 -1.00040 D25 -3.05479 -0.00025 0.00000 0.04663 0.04670 -3.00809 D26 2.88406 -0.00023 0.00000 0.06347 0.06342 2.94747 D27 -1.38834 0.00021 0.00000 0.06958 0.06970 -1.31864 D28 0.75384 -0.00039 0.00000 0.06050 0.06048 0.81432 D29 -1.25152 -0.00014 0.00000 0.07011 0.07004 -1.18148 D30 0.75926 0.00030 0.00000 0.07622 0.07633 0.83559 D31 2.90145 -0.00030 0.00000 0.06714 0.06711 2.96855 D32 0.76177 0.00036 0.00000 0.06163 0.06156 0.82333 D33 2.77256 0.00080 0.00000 0.06774 0.06785 2.84041 D34 -1.36844 0.00020 0.00000 0.05866 0.05863 -1.30982 D35 0.16691 -0.00066 0.00000 -0.06458 -0.06432 0.10259 D36 1.93781 0.00012 0.00000 -0.05914 -0.05908 1.87872 D37 -1.70771 0.00005 0.00000 -0.01266 -0.01229 -1.72001 D38 -1.60799 -0.00169 0.00000 -0.08698 -0.08679 -1.69479 D39 0.16290 -0.00091 0.00000 -0.08153 -0.08155 0.08135 D40 2.80057 -0.00098 0.00000 -0.03506 -0.03476 2.76581 D41 1.92429 -0.00017 0.00000 -0.05490 -0.05492 1.86938 D42 -2.58800 0.00061 0.00000 -0.04945 -0.04968 -2.63767 D43 0.04967 0.00055 0.00000 -0.00298 -0.00289 0.04678 Item Value Threshold Converged? Maximum Force 0.020763 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 0.121727 0.001800 NO RMS Displacement 0.035262 0.001200 NO Predicted change in Energy=-1.031897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.431862 0.808378 0.402060 2 1 0 -4.428752 0.712488 0.861338 3 6 0 -2.904624 2.090738 0.221064 4 1 0 -3.502028 2.954047 0.555815 5 6 0 -2.656035 -0.317424 0.213071 6 1 0 -3.032722 -1.303661 0.518947 7 6 0 -1.593857 2.278739 -0.170833 8 1 0 -1.146726 3.281389 -0.121537 9 6 0 -0.590185 1.278663 1.432703 10 1 0 0.362264 1.326168 0.884017 11 1 0 -0.807734 2.139234 2.081233 12 6 0 -1.182727 0.052511 1.674528 13 1 0 -0.665832 -0.875729 1.387137 14 1 0 -1.909822 -0.054246 2.492942 15 1 0 -1.092424 1.583034 -0.860337 16 1 0 -1.870234 -0.346183 -0.557924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101781 0.000000 3 C 1.398280 2.152323 0.000000 4 H 2.152315 2.444739 1.101931 0.000000 5 C 1.380238 2.150232 2.420972 3.396425 0.000000 6 H 2.152600 2.476084 3.409852 4.283654 1.099144 7 C 2.422485 3.399287 1.380955 2.150622 2.831196 8 H 3.407607 4.282172 2.150635 2.472530 3.916814 9 C 3.059170 3.921940 2.735720 3.471984 2.881446 10 H 3.859506 4.830213 3.420034 4.206003 3.501670 11 H 3.387750 4.078667 2.803485 3.201569 3.597418 12 C 2.692418 3.410795 3.038397 3.879379 2.107924 13 H 3.384895 4.118066 3.895105 4.837591 2.377192 14 H 2.726264 3.097583 3.279027 3.916300 2.413277 15 H 2.768882 3.853972 2.170544 3.113094 2.684925 16 H 2.166394 3.111447 2.759596 3.846386 1.101246 6 7 8 9 10 6 H 0.000000 7 C 3.921699 0.000000 8 H 4.998989 1.098937 0.000000 9 C 3.670060 2.139822 2.595440 0.000000 10 H 4.309897 2.417956 2.666660 1.100215 0.000000 11 H 4.386894 2.389405 2.504322 1.099318 1.860994 12 C 2.568473 2.920698 3.694969 1.383125 2.152698 13 H 2.557156 3.638567 4.448481 2.156202 2.481625 14 H 2.592026 3.555046 4.306306 2.154575 3.107500 15 H 3.741683 1.100389 1.852886 2.367049 2.285798 16 H 1.851431 2.667666 3.724671 2.870758 3.140064 11 12 13 14 15 11 H 0.000000 12 C 2.158805 0.000000 13 H 3.097080 1.100638 0.000000 14 H 2.489067 1.099938 1.856111 0.000000 15 H 3.007199 2.962465 3.358368 3.820118 0.000000 16 H 3.777745 2.369698 2.348247 3.065057 2.101980 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 1.205119 -0.781745 -0.272194 2 1 0 1.762154 -1.358599 -1.027755 3 6 0 1.300018 0.613059 -0.298723 4 1 0 1.918720 1.080527 -1.081624 5 6 0 0.283031 -1.420975 0.531669 6 1 0 0.107324 -2.499997 0.417838 7 6 0 0.487716 1.402521 0.491183 8 1 0 0.442757 2.486716 0.317508 9 6 0 -1.429928 0.771356 -0.218120 10 1 0 -1.924813 1.295736 0.612897 11 1 0 -1.269591 1.367957 -1.127438 12 6 0 -1.481719 -0.609093 -0.286773 13 1 0 -2.079778 -1.175242 0.443435 14 1 0 -1.318166 -1.117703 -1.248247 15 1 0 0.172778 1.082451 1.495785 16 1 0 0.003196 -1.012585 1.515362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745232 3.8511590 2.4503848 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 142.1632941337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998977 -0.002912 -0.003397 -0.045008 Ang= -5.18 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) = 0.111835533268 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 -0.001102194 0.000815315 -0.000017252 2 1 -0.000033914 0.000047930 0.000167378 3 6 0.001515530 0.000248056 -0.000455059 4 1 0.000015624 -0.000047843 0.000120602 5 6 -0.000351964 -0.001412013 -0.001458487 6 1 -0.000029442 0.000109158 0.000249050 7 6 -0.001015144 0.000338644 -0.000175340 8 1 0.000179517 -0.000147059 -0.000223652 9 6 -0.000810089 -0.001820165 0.000689383 10 1 -0.000103828 0.000419739 0.000517964 11 1 -0.000195770 -0.000221924 -0.000170332 12 6 0.002298659 0.001540885 0.001105167 13 1 -0.000306441 0.000175455 -0.000815287 14 1 0.000132061 0.000081016 0.000052837 15 1 -0.000347381 -0.000157839 0.000110768 16 1 0.000154776 0.000030648 0.000302261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298659 RMS 0.000722834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001856737 RMS 0.000335323 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 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 --- -0.07688 0.00243 0.01006 0.01101 0.01294 Eigenvalues --- 0.01630 0.01783 0.02497 0.02800 0.02995 Eigenvalues --- 0.03288 0.03628 0.03789 0.04125 0.04295 Eigenvalues --- 0.04773 0.05095 0.05394 0.05817 0.06257 Eigenvalues --- 0.06540 0.06834 0.09281 0.09869 0.10249 Eigenvalues --- 0.10326 0.14284 0.16769 0.38416 0.38513 Eigenvalues --- 0.38708 0.38798 0.38858 0.39188 0.39816 Eigenvalues --- 0.40390 0.41334 0.42412 0.45073 0.48007 Eigenvalues --- 0.49173 0.74620 Eigenvectors required to have negative eigenvalues: R7 R10 D42 D13 D16 1 0.59367 0.52643 -0.19160 -0.19128 -0.18585 D10 D40 D7 D41 A18 1 0.15048 0.14693 0.14612 -0.14557 -0.14454 RFO step: Lambda0=2.701753897D-05 Lambda=-2.79672644D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03059609 RMS(Int)= 0.00054821 Iteration 2 RMS(Cart)= 0.00064516 RMS(Int)= 0.00018988 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08206 0.00010 0.00000 -0.00073 -0.00073 2.08134 R2 2.64237 0.00020 0.00000 -0.00194 -0.00181 2.64056 R3 2.60827 0.00109 0.00000 0.01638 0.01656 2.62483 R4 2.08235 -0.00001 0.00000 -0.00043 -0.00043 2.08192 R5 2.60963 -0.00110 0.00000 -0.00017 -0.00020 2.60942 R6 2.07708 -0.00002 0.00000 -0.00050 -0.00050 2.07658 R7 3.98340 0.00120 0.00000 0.01159 0.01152 3.99492 R8 2.08105 -0.00010 0.00000 -0.00117 -0.00117 2.07988 R9 2.07669 -0.00007 0.00000 0.00028 0.00028 2.07697 R10 4.04368 0.00064 0.00000 -0.05945 -0.05948 3.98419 R11 2.07943 -0.00013 0.00000 0.00083 0.00083 2.08026 R12 2.07911 -0.00033 0.00000 0.00002 0.00002 2.07912 R13 2.07741 -0.00024 0.00000 0.00080 0.00080 2.07821 R14 2.61373 -0.00186 0.00000 -0.00283 -0.00297 2.61076 R15 2.07990 -0.00008 0.00000 -0.00103 -0.00103 2.07888 R16 2.07858 -0.00006 0.00000 -0.00086 -0.00086 2.07772 A1 2.06569 0.00016 0.00000 0.00575 0.00569 2.07138 A2 2.08826 0.00027 0.00000 0.00193 0.00189 2.09015 A3 2.11574 -0.00046 0.00000 -0.00607 -0.00604 2.10970 A4 2.06548 -0.00021 0.00000 0.00139 0.00146 2.06695 A5 2.11704 0.00033 0.00000 -0.00028 -0.00045 2.11659 A6 2.08764 -0.00013 0.00000 -0.00125 -0.00117 2.08647 A7 2.09570 0.00006 0.00000 -0.00109 -0.00110 2.09460 A8 1.72621 -0.00015 0.00000 0.00396 0.00370 1.72991 A9 2.11560 0.00000 0.00000 -0.00125 -0.00122 2.11438 A10 1.77630 0.00004 0.00000 0.00278 0.00298 1.77929 A11 1.99977 0.00007 0.00000 0.00567 0.00565 2.00543 A12 1.56205 -0.00021 0.00000 -0.01550 -0.01551 1.54653 A13 2.09171 0.00000 0.00000 -0.00220 -0.00221 2.08950 A14 1.74052 0.00005 0.00000 0.00166 0.00141 1.74193 A15 2.12266 -0.00004 0.00000 -0.01284 -0.01331 2.10935 A16 1.77415 -0.00002 0.00000 -0.00915 -0.00896 1.76519 A17 2.00374 0.00003 0.00000 0.00228 0.00213 2.00586 A18 1.53112 0.00001 0.00000 0.04145 0.04164 1.57276 A19 1.58294 -0.00016 0.00000 0.00004 0.00029 1.58324 A20 1.55420 -0.00002 0.00000 0.04250 0.04294 1.59714 A21 1.92240 0.00020 0.00000 0.00095 0.00025 1.92265 A22 2.01720 -0.00011 0.00000 -0.01258 -0.01303 2.00417 A23 2.09018 0.00006 0.00000 0.00215 0.00210 2.09227 A24 2.10140 0.00002 0.00000 -0.00777 -0.00825 2.09315 A25 1.91112 0.00011 0.00000 0.00680 0.00604 1.91716 A26 1.57000 -0.00038 0.00000 -0.01153 -0.01112 1.55888 A27 1.60762 0.00005 0.00000 -0.01482 -0.01459 1.59303 A28 2.09532 0.00010 0.00000 -0.00042 -0.00042 2.09491 A29 2.09361 -0.00013 0.00000 -0.00150 -0.00143 2.09219 A30 2.00741 0.00014 0.00000 0.01086 0.01066 2.01806 D1 0.01236 -0.00006 0.00000 0.00769 0.00767 0.02003 D2 2.98059 -0.00012 0.00000 0.00662 0.00652 2.98711 D3 -2.95278 0.00007 0.00000 -0.00292 -0.00287 -2.95565 D4 0.01545 0.00001 0.00000 -0.00399 -0.00403 0.01143 D5 0.00093 -0.00010 0.00000 -0.02404 -0.02409 -0.02317 D6 -1.90556 -0.00007 0.00000 -0.02966 -0.02978 -1.93534 D7 2.72214 0.00027 0.00000 -0.01345 -0.01341 2.70873 D8 2.96382 -0.00025 0.00000 -0.01293 -0.01307 2.95075 D9 1.05733 -0.00022 0.00000 -0.01854 -0.01876 1.03858 D10 -0.59815 0.00012 0.00000 -0.00233 -0.00239 -0.60054 D11 -2.93788 0.00000 0.00000 -0.00585 -0.00572 -2.94360 D12 -1.02594 0.00000 0.00000 -0.01671 -0.01650 -1.04244 D13 0.60315 0.00003 0.00000 0.03108 0.03098 0.63413 D14 0.02818 -0.00008 0.00000 -0.00668 -0.00663 0.02156 D15 1.94012 -0.00007 0.00000 -0.01754 -0.01741 1.92271 D16 -2.71397 -0.00004 0.00000 0.03026 0.03008 -2.68390 D17 -0.99125 0.00014 0.00000 0.05350 0.05348 -0.93778 D18 -3.12182 0.00018 0.00000 0.05727 0.05727 -3.06455 D19 1.15367 0.00005 0.00000 0.04711 0.04704 1.20071 D20 3.13780 0.00012 0.00000 0.05237 0.05236 -3.09303 D21 1.00724 0.00015 0.00000 0.05614 0.05615 1.06339 D22 -1.00045 0.00003 0.00000 0.04598 0.04592 -0.95453 D23 1.13017 0.00009 0.00000 0.04981 0.04980 1.17997 D24 -1.00040 0.00012 0.00000 0.05358 0.05359 -0.94680 D25 -3.00809 0.00000 0.00000 0.04342 0.04336 -2.96472 D26 2.94747 0.00025 0.00000 0.06022 0.06017 3.00764 D27 -1.31864 0.00014 0.00000 0.04788 0.04782 -1.27082 D28 0.81432 0.00020 0.00000 0.05763 0.05768 0.87201 D29 -1.18148 0.00026 0.00000 0.05532 0.05526 -1.12622 D30 0.83559 0.00016 0.00000 0.04298 0.04291 0.87850 D31 2.96855 0.00021 0.00000 0.05273 0.05278 3.02133 D32 0.82333 0.00029 0.00000 0.06584 0.06568 0.88901 D33 2.84041 0.00018 0.00000 0.05349 0.05333 2.89374 D34 -1.30982 0.00024 0.00000 0.06324 0.06320 -1.24662 D35 0.10259 -0.00004 0.00000 -0.06162 -0.06177 0.04082 D36 1.87872 -0.00040 0.00000 -0.07174 -0.07188 1.80684 D37 -1.72001 -0.00011 0.00000 -0.04679 -0.04674 -1.76675 D38 -1.69479 -0.00001 0.00000 -0.06340 -0.06337 -1.75816 D39 0.08135 -0.00037 0.00000 -0.07352 -0.07349 0.00786 D40 2.76581 -0.00008 0.00000 -0.04857 -0.04835 2.71746 D41 1.86938 0.00008 0.00000 -0.01129 -0.01156 1.85782 D42 -2.63767 -0.00029 0.00000 -0.02140 -0.02167 -2.65935 D43 0.04678 0.00001 0.00000 0.00355 0.00347 0.05025 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.118719 0.001800 NO RMS Displacement 0.030557 0.001200 NO Predicted change in Energy=-1.386379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.440659 0.817035 0.406315 2 1 0 -4.442956 0.732562 0.855024 3 6 0 -2.895097 2.089657 0.218404 4 1 0 -3.480250 2.964452 0.544110 5 6 0 -2.669526 -0.323440 0.221955 6 1 0 -3.050882 -1.302646 0.543287 7 6 0 -1.579978 2.255803 -0.168375 8 1 0 -1.122379 3.254317 -0.128817 9 6 0 -0.609072 1.298845 1.439944 10 1 0 0.358969 1.383730 0.924012 11 1 0 -0.846186 2.132382 2.117011 12 6 0 -1.165395 0.053344 1.658865 13 1 0 -0.637449 -0.851947 1.324314 14 1 0 -1.880850 -0.089983 2.481328 15 1 0 -1.106163 1.555905 -0.873686 16 1 0 -1.885425 -0.361870 -0.549465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101396 0.000000 3 C 1.397325 2.154729 0.000000 4 H 2.152198 2.450470 1.101706 0.000000 5 C 1.388999 2.158928 2.423620 3.401661 0.000000 6 H 2.159568 2.485381 3.411384 4.288646 1.098877 7 C 2.421251 3.400625 1.380848 2.149617 2.827007 8 H 3.406044 4.284089 2.149308 2.469091 3.913701 9 C 3.052608 3.919371 2.709881 3.438085 2.891501 10 H 3.876380 4.846366 3.403698 4.169246 3.546702 11 H 3.374597 4.060648 2.793666 3.178781 3.598176 12 C 2.707200 3.442369 3.035353 3.882755 2.114022 13 H 3.389131 4.148830 3.869503 4.822359 2.371467 14 H 2.749794 3.144175 3.301569 3.954804 2.404430 15 H 2.763006 3.847144 2.162831 3.103296 2.678893 16 H 2.173036 3.116301 2.760261 3.847570 1.100627 6 7 8 9 10 6 H 0.000000 7 C 3.915684 0.000000 8 H 4.993672 1.099087 0.000000 9 C 3.678883 2.108344 2.558978 0.000000 10 H 4.357597 2.390258 2.608052 1.100225 0.000000 11 H 4.374552 2.403471 2.525621 1.099740 1.853679 12 C 2.576487 2.891628 3.666591 1.381555 2.152585 13 H 2.576391 3.574156 4.382711 2.154085 2.480190 14 H 2.568176 3.551643 4.309581 2.151917 3.100622 15 H 3.736450 1.100828 1.854642 2.380348 2.325504 16 H 1.854038 2.662844 3.719677 2.888736 3.202430 11 12 13 14 15 11 H 0.000000 12 C 2.152717 0.000000 13 H 3.094861 1.100093 0.000000 14 H 2.478339 1.099483 1.861537 0.000000 15 H 3.056825 2.945337 3.293728 3.816439 0.000000 16 H 3.796235 2.359569 2.304054 3.042967 2.095287 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 1.281737 -0.659174 -0.282639 2 1 0 1.903599 -1.168532 -1.035576 3 6 0 1.229326 0.737150 -0.289529 4 1 0 1.798033 1.279524 -1.061642 5 6 0 0.422078 -1.400830 0.517519 6 1 0 0.347969 -2.488974 0.383426 7 6 0 0.333961 1.424778 0.505600 8 1 0 0.181196 2.501790 0.348433 9 6 0 -1.478424 0.643815 -0.236336 10 1 0 -2.039979 1.151700 0.561915 11 1 0 -1.378377 1.218904 -1.168372 12 6 0 -1.424329 -0.736299 -0.268784 13 1 0 -1.948127 -1.325968 0.498113 14 1 0 -1.234007 -1.254698 -1.219522 15 1 0 0.080010 1.062370 1.513564 16 1 0 0.103588 -1.032765 1.504672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3816657 3.8667310 2.4585339 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 142.2387442781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 -0.002456 0.000431 -0.047343 Ang= -5.43 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) = 0.111763970627 A.U. after 13 cycles NFock= 12 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 0.003993308 -0.002368760 -0.002187416 2 1 0.000429121 -0.000115491 0.000285745 3 6 -0.005439030 -0.002931518 0.001795862 4 1 -0.000285570 0.000030700 0.000165220 5 6 -0.001337482 0.005494232 0.002925716 6 1 -0.000148659 0.000401485 -0.000151760 7 6 0.004581519 -0.000392331 0.000919983 8 1 0.000304676 0.000047077 -0.000482215 9 6 0.001412510 0.005115134 -0.002206072 10 1 0.000413000 -0.000183586 -0.000184033 11 1 -0.000730030 0.000344423 -0.000193576 12 6 -0.004325057 -0.004411401 -0.001925883 13 1 0.000545039 -0.000284774 0.000840814 14 1 0.000553088 -0.000502656 0.000615514 15 1 0.000756244 -0.000142084 0.000459473 16 1 -0.000722676 -0.000100450 -0.000677372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005494232 RMS 0.002095825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005384165 RMS 0.001062068 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 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 --- -0.07422 -0.00090 0.01001 0.01150 0.01278 Eigenvalues --- 0.01686 0.01764 0.02405 0.02822 0.02993 Eigenvalues --- 0.03414 0.03600 0.03783 0.04150 0.04309 Eigenvalues --- 0.04624 0.05164 0.05430 0.05778 0.06385 Eigenvalues --- 0.06583 0.06860 0.09298 0.09880 0.10191 Eigenvalues --- 0.10329 0.14190 0.16785 0.38421 0.38521 Eigenvalues --- 0.38712 0.38798 0.38887 0.39409 0.39929 Eigenvalues --- 0.40458 0.41352 0.42413 0.45529 0.47980 Eigenvalues --- 0.49796 0.74664 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D40 D16 1 -0.57556 -0.55930 0.18718 -0.18032 0.17701 D42 D10 D7 R14 A18 1 0.16370 -0.15914 -0.15340 0.14810 0.14777 RFO step: Lambda0=9.980119981D-05 Lambda=-1.57338347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09744567 RMS(Int)= 0.00491858 Iteration 2 RMS(Cart)= 0.00593988 RMS(Int)= 0.00159038 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00159036 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08134 -0.00027 0.00000 0.00126 0.00126 2.08259 R2 2.64056 -0.00248 0.00000 -0.00401 -0.00339 2.63717 R3 2.62483 -0.00538 0.00000 -0.02093 -0.02053 2.60430 R4 2.08192 0.00022 0.00000 -0.00131 -0.00131 2.08062 R5 2.60942 0.00443 0.00000 0.04416 0.04439 2.65382 R6 2.07658 -0.00035 0.00000 0.00057 0.00057 2.07715 R7 3.99492 -0.00151 0.00000 0.07268 0.07242 4.06735 R8 2.07988 -0.00004 0.00000 0.00121 0.00121 2.08109 R9 2.07697 0.00015 0.00000 -0.00266 -0.00266 2.07432 R10 3.98419 -0.00278 0.00000 -0.12093 -0.12108 3.86311 R11 2.08026 0.00012 0.00000 -0.00036 -0.00036 2.07990 R12 2.07912 0.00044 0.00000 -0.00099 -0.00099 2.07813 R13 2.07821 0.00030 0.00000 -0.00089 -0.00089 2.07732 R14 2.61076 0.00457 0.00000 0.03329 0.03267 2.64343 R15 2.07888 0.00024 0.00000 -0.00027 -0.00027 2.07860 R16 2.07772 0.00017 0.00000 -0.00058 -0.00058 2.07714 A1 2.07138 -0.00041 0.00000 -0.00848 -0.00917 2.06222 A2 2.09015 -0.00068 0.00000 -0.00467 -0.00499 2.08517 A3 2.10970 0.00111 0.00000 0.01055 0.01120 2.12090 A4 2.06695 0.00009 0.00000 0.00623 0.00541 2.07235 A5 2.11659 -0.00049 0.00000 -0.01741 -0.01734 2.09926 A6 2.08647 0.00042 0.00000 0.00409 0.00356 2.09003 A7 2.09460 -0.00036 0.00000 -0.00343 -0.00351 2.09109 A8 1.72991 0.00090 0.00000 0.02935 0.02671 1.75662 A9 2.11438 -0.00010 0.00000 0.00975 0.01040 2.12479 A10 1.77929 -0.00048 0.00000 -0.01698 -0.01443 1.76485 A11 2.00543 0.00008 0.00000 -0.00653 -0.00679 1.99864 A12 1.54653 0.00052 0.00000 -0.01325 -0.01400 1.53253 A13 2.08950 0.00050 0.00000 0.01144 0.01138 2.10088 A14 1.74193 -0.00027 0.00000 -0.00302 -0.00633 1.73561 A15 2.10935 -0.00003 0.00000 0.00129 0.00169 2.11104 A16 1.76519 0.00005 0.00000 -0.00885 -0.00617 1.75902 A17 2.00586 -0.00030 0.00000 -0.00182 -0.00216 2.00370 A18 1.57276 -0.00023 0.00000 -0.01548 -0.01563 1.55714 A19 1.58324 -0.00007 0.00000 -0.06406 -0.06076 1.52248 A20 1.59714 0.00024 0.00000 0.01571 0.01844 1.61558 A21 1.92265 -0.00044 0.00000 0.01378 0.00667 1.92932 A22 2.00417 0.00014 0.00000 0.00661 0.00625 2.01042 A23 2.09227 0.00028 0.00000 0.01263 0.01227 2.10455 A24 2.09315 -0.00027 0.00000 -0.00408 -0.00329 2.08986 A25 1.91716 -0.00078 0.00000 -0.01442 -0.02145 1.89571 A26 1.55888 0.00125 0.00000 0.03957 0.04229 1.60116 A27 1.59303 0.00009 0.00000 -0.01869 -0.01571 1.57731 A28 2.09491 -0.00017 0.00000 -0.01218 -0.01210 2.08280 A29 2.09219 0.00021 0.00000 0.00220 0.00294 2.09513 A30 2.01806 -0.00027 0.00000 0.00847 0.00831 2.02637 D1 0.02003 -0.00038 0.00000 -0.00308 -0.00320 0.01683 D2 2.98711 -0.00025 0.00000 -0.04910 -0.05075 2.93635 D3 -2.95565 -0.00042 0.00000 0.01534 0.01656 -2.93909 D4 0.01143 -0.00030 0.00000 -0.03068 -0.03099 -0.01957 D5 -0.02317 0.00034 0.00000 -0.01678 -0.01726 -0.04042 D6 -1.93534 0.00044 0.00000 -0.01455 -0.01627 -1.95161 D7 2.70873 -0.00071 0.00000 -0.01890 -0.01854 2.69019 D8 2.95075 0.00041 0.00000 -0.03574 -0.03764 2.91311 D9 1.03858 0.00052 0.00000 -0.03350 -0.03666 1.00192 D10 -0.60054 -0.00063 0.00000 -0.03785 -0.03892 -0.63946 D11 -2.94360 -0.00029 0.00000 -0.02000 -0.01801 -2.96161 D12 -1.04244 -0.00023 0.00000 -0.02840 -0.02546 -1.06790 D13 0.63413 -0.00067 0.00000 -0.04836 -0.04754 0.58659 D14 0.02156 -0.00020 0.00000 -0.06636 -0.06588 -0.04433 D15 1.92271 -0.00013 0.00000 -0.07476 -0.07334 1.84938 D16 -2.68390 -0.00058 0.00000 -0.09472 -0.09541 -2.77931 D17 -0.93778 -0.00010 0.00000 0.17295 0.17178 -0.76600 D18 -3.06455 -0.00028 0.00000 0.17266 0.17216 -2.89239 D19 1.20071 -0.00003 0.00000 0.16338 0.16326 1.36397 D20 -3.09303 0.00012 0.00000 0.17171 0.17090 -2.92212 D21 1.06339 -0.00006 0.00000 0.17142 0.17129 1.23467 D22 -0.95453 0.00019 0.00000 0.16215 0.16238 -0.79215 D23 1.17997 -0.00005 0.00000 0.18258 0.18166 1.36163 D24 -0.94680 -0.00022 0.00000 0.18229 0.18204 -0.76476 D25 -2.96472 0.00002 0.00000 0.17302 0.17314 -2.79159 D26 3.00764 -0.00042 0.00000 0.15927 0.15990 -3.11564 D27 -1.27082 -0.00028 0.00000 0.16407 0.16422 -1.10660 D28 0.87201 -0.00059 0.00000 0.17040 0.17105 1.04306 D29 -1.12622 0.00004 0.00000 0.16753 0.16787 -0.95835 D30 0.87850 0.00018 0.00000 0.17232 0.17219 1.05070 D31 3.02133 -0.00013 0.00000 0.17866 0.17903 -3.08283 D32 0.88901 -0.00031 0.00000 0.16143 0.16183 1.05085 D33 2.89374 -0.00017 0.00000 0.16623 0.16615 3.05989 D34 -1.24662 -0.00048 0.00000 0.17256 0.17299 -1.07363 D35 0.04082 -0.00082 0.00000 -0.20424 -0.20375 -0.16293 D36 1.80684 0.00015 0.00000 -0.17011 -0.17094 1.63589 D37 -1.76675 -0.00051 0.00000 -0.17201 -0.17116 -1.93790 D38 -1.75816 -0.00057 0.00000 -0.13920 -0.13781 -1.89597 D39 0.00786 0.00039 0.00000 -0.10507 -0.10500 -0.09715 D40 2.71746 -0.00026 0.00000 -0.10697 -0.10522 2.61224 D41 1.85782 -0.00096 0.00000 -0.17702 -0.17746 1.68036 D42 -2.65935 0.00000 0.00000 -0.14289 -0.14465 -2.80400 D43 0.05025 -0.00065 0.00000 -0.14479 -0.14486 -0.09461 Item Value Threshold Converged? Maximum Force 0.005384 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.374440 0.001800 NO RMS Displacement 0.097498 0.001200 NO Predicted change in Energy=-1.307911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.453169 0.842452 0.405024 2 1 0 -4.447113 0.794419 0.878634 3 6 0 -2.882942 2.099037 0.196830 4 1 0 -3.435956 2.992407 0.525921 5 6 0 -2.725349 -0.315737 0.237286 6 1 0 -3.123335 -1.270063 0.610200 7 6 0 -1.532057 2.211599 -0.170065 8 1 0 -1.036787 3.191197 -0.170289 9 6 0 -0.666594 1.345782 1.467120 10 1 0 0.305706 1.560299 1.000261 11 1 0 -1.044331 2.127335 2.141568 12 6 0 -1.108892 0.027135 1.616455 13 1 0 -0.518459 -0.791981 1.180194 14 1 0 -1.761149 -0.242412 2.459126 15 1 0 -1.053043 1.451882 -0.806285 16 1 0 -1.969829 -0.415202 -0.557753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102061 0.000000 3 C 1.395532 2.147910 0.000000 4 H 2.153420 2.444994 1.101015 0.000000 5 C 1.378136 2.146683 2.420250 3.395893 0.000000 6 H 2.147930 2.467089 3.402866 4.274749 1.099179 7 C 2.428160 3.406717 1.404340 2.172300 2.824413 8 H 3.418551 4.298268 2.176208 2.506041 3.913559 9 C 3.024300 3.865571 2.663311 3.356575 2.917466 10 H 3.872822 4.815667 3.332148 4.034348 3.645399 11 H 3.235585 3.866600 2.676433 3.013061 3.524304 12 C 2.761873 3.503830 3.074958 3.923943 2.152348 13 H 3.447431 4.247579 3.862094 4.823013 2.446680 14 H 2.873882 3.284414 3.443659 4.123871 2.423145 15 H 2.756679 3.845897 2.184853 3.134688 2.647664 16 H 2.170007 3.108589 2.779311 3.864670 1.101268 6 7 8 9 10 6 H 0.000000 7 C 3.906782 0.000000 8 H 4.986550 1.097682 0.000000 9 C 3.689516 2.044270 2.494736 0.000000 10 H 4.463341 2.274033 2.415016 1.099701 0.000000 11 H 4.267278 2.364028 2.544906 1.099269 1.856533 12 C 2.598701 2.853525 3.634411 1.398842 2.175173 13 H 2.709028 3.445588 4.237709 2.162014 2.498969 14 H 2.515978 3.603789 4.384997 2.168983 3.106436 15 H 3.701556 1.100636 1.852018 2.308456 2.263086 16 H 1.850805 2.691101 3.745238 2.983219 3.392354 11 12 13 14 15 11 H 0.000000 12 C 2.165815 0.000000 13 H 3.118204 1.099948 0.000000 14 H 2.496072 1.099176 1.866004 0.000000 15 H 3.024261 2.811173 3.044142 3.746325 0.000000 16 H 3.821960 2.379927 2.295407 3.029020 2.094819 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 1.371321 -0.466005 -0.288916 2 1 0 2.045437 -0.855895 -1.068719 3 6 0 1.121488 0.906689 -0.260552 4 1 0 1.591235 1.546123 -1.023898 5 6 0 0.640422 -1.347321 0.478109 6 1 0 0.705801 -2.426856 0.281831 7 6 0 0.091646 1.422508 0.542895 8 1 0 -0.218581 2.470635 0.442419 9 6 0 -1.505081 0.468046 -0.304751 10 1 0 -2.140559 1.008664 0.411658 11 1 0 -1.356186 0.971342 -1.270626 12 6 0 -1.352053 -0.919463 -0.214409 13 1 0 -1.798764 -1.456714 0.635118 14 1 0 -1.172045 -1.513462 -1.121575 15 1 0 -0.161156 0.956590 1.507474 16 1 0 0.298368 -1.087148 1.492062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3875136 3.8690042 2.4599145 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 142.2598201186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997723 -0.003897 0.003223 -0.067252 Ang= -7.73 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) = 0.113302952399 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001680327 0.012125691 0.001716375 2 1 -0.000575558 -0.000047032 -0.000229442 3 6 0.014093237 -0.003286519 -0.002535778 4 1 0.000209223 0.000115482 -0.002545678 5 6 0.011874710 -0.007744321 0.004168081 6 1 -0.000139065 -0.000135602 -0.000512180 7 6 -0.013757400 -0.005663464 0.010186535 8 1 -0.001881042 0.001598186 -0.001150930 9 6 -0.006766330 -0.005144532 -0.004593036 10 1 0.003911083 -0.002842161 0.003563924 11 1 0.001643464 -0.001156984 0.003667700 12 6 -0.003707333 0.009805735 -0.007547621 13 1 -0.000481660 0.000258861 0.001425588 14 1 0.000449475 0.000337467 -0.001037700 15 1 -0.002459631 0.001205874 -0.004623865 16 1 -0.000732847 0.000573319 0.000048028 ------------------------------------------------------------------- Cartesian Forces: Max 0.014093237 RMS 0.005151878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016268458 RMS 0.002836978 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 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 --- -0.09405 0.00044 0.00851 0.01175 0.01331 Eigenvalues --- 0.01606 0.01757 0.02444 0.02712 0.03009 Eigenvalues --- 0.03396 0.03716 0.03919 0.04112 0.04277 Eigenvalues --- 0.04808 0.05356 0.05546 0.05992 0.06533 Eigenvalues --- 0.06755 0.07222 0.09423 0.09782 0.10176 Eigenvalues --- 0.10259 0.13593 0.16725 0.38434 0.38537 Eigenvalues --- 0.38711 0.38796 0.38891 0.39467 0.40158 Eigenvalues --- 0.40463 0.41466 0.42460 0.45506 0.47974 Eigenvalues --- 0.50686 0.74355 Eigenvectors required to have negative eigenvalues: R7 R10 D10 D40 D7 1 -0.56466 -0.54589 -0.21120 -0.17794 -0.17361 D13 D42 A18 D16 R14 1 0.16623 0.15746 0.15737 0.12923 0.12795 RFO step: Lambda0=6.235536901D-04 Lambda=-3.35587786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03491289 RMS(Int)= 0.00062752 Iteration 2 RMS(Cart)= 0.00070229 RMS(Int)= 0.00022116 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00022116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08259 0.00042 0.00000 -0.00003 -0.00003 2.08257 R2 2.63717 -0.00549 0.00000 0.00579 0.00554 2.64272 R3 2.60430 0.00733 0.00000 0.00459 0.00462 2.60892 R4 2.08062 -0.00077 0.00000 0.00109 0.00109 2.08171 R5 2.65382 -0.01627 0.00000 -0.04358 -0.04386 2.60996 R6 2.07715 -0.00001 0.00000 -0.00050 -0.00050 2.07665 R7 4.06735 -0.00898 0.00000 -0.03261 -0.03236 4.03499 R8 2.08109 -0.00059 0.00000 -0.00251 -0.00251 2.07859 R9 2.07432 0.00058 0.00000 0.00247 0.00247 2.07679 R10 3.86311 0.00154 0.00000 0.15544 0.15536 4.01847 R11 2.07990 0.00077 0.00000 0.00082 0.00082 2.08072 R12 2.07813 0.00139 0.00000 0.00250 0.00250 2.08063 R13 2.07732 0.00086 0.00000 0.00049 0.00049 2.07780 R14 2.64343 -0.01046 0.00000 -0.04395 -0.04371 2.59972 R15 2.07860 -0.00102 0.00000 0.00090 0.00090 2.07950 R16 2.07714 -0.00115 0.00000 0.00069 0.00069 2.07783 A1 2.06222 0.00091 0.00000 0.00293 0.00271 2.06493 A2 2.08517 0.00085 0.00000 0.00271 0.00249 2.08766 A3 2.12090 -0.00173 0.00000 -0.00452 -0.00413 2.11677 A4 2.07235 0.00001 0.00000 -0.00392 -0.00422 2.06814 A5 2.09926 0.00148 0.00000 0.01056 0.01043 2.10968 A6 2.09003 -0.00130 0.00000 0.00048 0.00027 2.09030 A7 2.09109 0.00077 0.00000 -0.00254 -0.00288 2.08821 A8 1.75662 -0.00259 0.00000 -0.01547 -0.01543 1.74120 A9 2.12479 -0.00063 0.00000 -0.00370 -0.00338 2.12141 A10 1.76485 0.00116 0.00000 -0.00230 -0.00225 1.76260 A11 1.99864 -0.00006 0.00000 0.00783 0.00783 2.00647 A12 1.53253 0.00131 0.00000 0.01551 0.01534 1.54788 A13 2.10088 -0.00179 0.00000 -0.00354 -0.00354 2.09734 A14 1.73561 0.00087 0.00000 -0.01907 -0.01931 1.71629 A15 2.11104 -0.00051 0.00000 0.00325 0.00339 2.11443 A16 1.75902 0.00124 0.00000 0.01987 0.02021 1.77924 A17 2.00370 0.00052 0.00000 -0.00127 -0.00138 2.00232 A18 1.55714 0.00266 0.00000 0.00490 0.00473 1.56186 A19 1.52248 0.00522 0.00000 0.04591 0.04583 1.56831 A20 1.61558 0.00171 0.00000 -0.00105 -0.00102 1.61456 A21 1.92932 -0.00261 0.00000 -0.03567 -0.03585 1.89346 A22 2.01042 0.00088 0.00000 0.00825 0.00804 2.01846 A23 2.10455 -0.00244 0.00000 -0.01395 -0.01365 2.09089 A24 2.08986 -0.00004 0.00000 0.00370 0.00360 2.09346 A25 1.89571 0.00346 0.00000 0.04055 0.04057 1.93628 A26 1.60116 -0.00196 0.00000 -0.01310 -0.01339 1.58777 A27 1.57731 -0.00075 0.00000 -0.02806 -0.02853 1.54879 A28 2.08280 0.00028 0.00000 0.00803 0.00775 2.09056 A29 2.09513 -0.00058 0.00000 0.01274 0.01323 2.10836 A30 2.02637 -0.00009 0.00000 -0.02317 -0.02345 2.00292 D1 0.01683 -0.00012 0.00000 -0.01440 -0.01429 0.00253 D2 2.93635 0.00071 0.00000 0.02181 0.02169 2.95805 D3 -2.93909 -0.00040 0.00000 -0.02167 -0.02135 -2.96044 D4 -0.01957 0.00042 0.00000 0.01454 0.01464 -0.00493 D5 -0.04042 -0.00012 0.00000 -0.00097 -0.00093 -0.04135 D6 -1.95161 -0.00010 0.00000 0.01329 0.01321 -1.93840 D7 2.69019 0.00011 0.00000 0.00536 0.00536 2.69555 D8 2.91311 0.00017 0.00000 0.00640 0.00623 2.91934 D9 1.00192 0.00019 0.00000 0.02066 0.02037 1.02229 D10 -0.63946 0.00040 0.00000 0.01273 0.01252 -0.62694 D11 -2.96161 -0.00190 0.00000 -0.01568 -0.01545 -2.97705 D12 -1.06790 -0.00046 0.00000 -0.00566 -0.00514 -1.07304 D13 0.58659 0.00312 0.00000 -0.01089 -0.01074 0.57585 D14 -0.04433 -0.00089 0.00000 0.02036 0.02045 -0.02388 D15 1.84938 0.00054 0.00000 0.03038 0.03076 1.88013 D16 -2.77931 0.00412 0.00000 0.02515 0.02515 -2.75416 D17 -0.76600 0.00055 0.00000 -0.03309 -0.03344 -0.79944 D18 -2.89239 0.00021 0.00000 -0.04627 -0.04635 -2.93874 D19 1.36397 0.00037 0.00000 -0.02176 -0.02221 1.34176 D20 -2.92212 0.00023 0.00000 -0.02396 -0.02414 -2.94626 D21 1.23467 -0.00010 0.00000 -0.03714 -0.03705 1.19762 D22 -0.79215 0.00006 0.00000 -0.01263 -0.01291 -0.80506 D23 1.36163 -0.00002 0.00000 -0.03491 -0.03509 1.32654 D24 -0.76476 -0.00035 0.00000 -0.04810 -0.04800 -0.81276 D25 -2.79159 -0.00019 0.00000 -0.02358 -0.02386 -2.81545 D26 -3.11564 0.00010 0.00000 -0.02888 -0.02897 3.13857 D27 -1.10660 0.00107 0.00000 -0.01934 -0.01921 -1.12581 D28 1.04306 0.00106 0.00000 -0.02639 -0.02586 1.01720 D29 -0.95835 -0.00111 0.00000 -0.03265 -0.03293 -0.99128 D30 1.05070 -0.00015 0.00000 -0.02311 -0.02318 1.02752 D31 -3.08283 -0.00015 0.00000 -0.03016 -0.02982 -3.11265 D32 1.05085 0.00006 0.00000 -0.03147 -0.03166 1.01919 D33 3.05989 0.00102 0.00000 -0.02194 -0.02191 3.03799 D34 -1.07363 0.00101 0.00000 -0.02899 -0.02855 -1.10218 D35 -0.16293 0.00220 0.00000 0.03948 0.03933 -0.12361 D36 1.63589 0.00217 0.00000 0.05360 0.05359 1.68948 D37 -1.93790 0.00112 0.00000 0.04171 0.04144 -1.89647 D38 -1.89597 -0.00146 0.00000 0.01203 0.01198 -1.88400 D39 -0.09715 -0.00149 0.00000 0.02616 0.02623 -0.07091 D40 2.61224 -0.00254 0.00000 0.01427 0.01408 2.62633 D41 1.68036 0.00254 0.00000 0.01526 0.01524 1.69560 D42 -2.80400 0.00250 0.00000 0.02938 0.02949 -2.77451 D43 -0.09461 0.00145 0.00000 0.01750 0.01734 -0.07727 Item Value Threshold Converged? Maximum Force 0.016268 0.000450 NO RMS Force 0.002837 0.000300 NO Maximum Displacement 0.118471 0.001800 NO RMS Displacement 0.034955 0.001200 NO Predicted change in Energy=-1.465744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.442034 0.837986 0.413882 2 1 0 -4.432163 0.783141 0.894657 3 6 0 -2.878343 2.099538 0.198367 4 1 0 -3.443207 2.989294 0.518945 5 6 0 -2.706305 -0.316226 0.233593 6 1 0 -3.096884 -1.273523 0.605943 7 6 0 -1.561497 2.229225 -0.197390 8 1 0 -1.084818 3.219312 -0.214258 9 6 0 -0.641015 1.326426 1.493644 10 1 0 0.348782 1.497607 1.042815 11 1 0 -0.998758 2.115806 2.170293 12 6 0 -1.122379 0.043838 1.619493 13 1 0 -0.546222 -0.798934 1.208745 14 1 0 -1.808980 -0.222253 2.436052 15 1 0 -1.084977 1.477569 -0.845696 16 1 0 -1.954500 -0.400658 -0.564863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102047 0.000000 3 C 1.398466 2.152226 0.000000 4 H 2.153872 2.446693 1.101593 0.000000 5 C 1.380583 2.150396 2.422139 3.398664 0.000000 6 H 2.148136 2.469047 3.404618 4.277747 1.098915 7 C 2.417771 3.394768 1.381131 2.152132 2.824120 8 H 3.409067 4.285947 2.154271 2.480421 3.915331 9 C 3.041409 3.876435 2.698348 3.401095 2.924287 10 H 3.898839 4.836306 3.389654 4.108376 3.643952 11 H 3.269159 3.897629 2.724261 3.076566 3.547013 12 C 2.732209 3.467942 3.054326 3.908088 2.135224 13 H 3.420094 4.207392 3.854970 4.818611 2.418653 14 H 2.807160 3.204342 3.397276 4.081670 2.380094 15 H 2.747967 3.835976 2.166350 3.115895 2.647880 16 H 2.169087 3.109725 2.772541 3.857805 1.099941 6 7 8 9 10 6 H 0.000000 7 C 3.907941 0.000000 8 H 4.990662 1.098990 0.000000 9 C 3.684975 2.126483 2.587839 0.000000 10 H 4.443269 2.392184 2.568991 1.101022 0.000000 11 H 4.282158 2.436281 2.628919 1.099525 1.862590 12 C 2.580967 2.875726 3.667109 1.375711 2.147165 13 H 2.663547 3.489663 4.296664 2.146464 2.470357 14 H 2.472482 3.606384 4.403740 2.156543 3.091111 15 H 3.704529 1.101072 1.852669 2.385888 2.371191 16 H 1.854110 2.684357 3.739446 2.990905 3.390155 11 12 13 14 15 11 H 0.000000 12 C 2.147491 0.000000 13 H 3.102430 1.100425 0.000000 14 H 2.488696 1.099543 1.852944 0.000000 15 H 3.083987 2.852041 3.113431 3.766092 0.000000 16 H 3.837592 2.379372 2.299469 3.009734 2.088702 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 1.293762 -0.622089 -0.303132 2 1 0 1.902437 -1.094660 -1.090977 3 6 0 1.210766 0.773662 -0.276702 4 1 0 1.754026 1.347086 -1.044531 5 6 0 0.477040 -1.403922 0.489150 6 1 0 0.411284 -2.484776 0.301945 7 6 0 0.301435 1.414237 0.542019 8 1 0 0.136290 2.496288 0.443674 9 6 0 -1.483047 0.618664 -0.297398 10 1 0 -2.077877 1.193612 0.429143 11 1 0 -1.305696 1.112036 -1.263879 12 6 0 -1.433619 -0.753207 -0.207366 13 1 0 -1.933526 -1.264403 0.629119 14 1 0 -1.289889 -1.371542 -1.105140 15 1 0 0.018456 0.992081 1.518782 16 1 0 0.186468 -1.089789 1.502441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3818590 3.8403330 2.4551224 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 142.1782689845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998341 0.002535 -0.005469 0.057270 Ang= 6.60 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) = 0.111981815753 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000093924 -0.002609994 0.000715972 2 1 0.000197017 0.000046231 0.000363580 3 6 0.002903086 0.001232746 -0.000950148 4 1 -0.000231735 -0.000000383 -0.000461030 5 6 -0.003580886 0.000534007 -0.001363586 6 1 0.000064034 -0.000500060 -0.000743136 7 6 -0.002689275 0.002230822 -0.001718916 8 1 0.000068984 -0.000283036 0.000667186 9 6 0.002680704 0.001755292 0.000785607 10 1 -0.001091843 0.001145390 -0.000923032 11 1 0.000395928 0.000653961 -0.000633581 12 6 0.000989746 -0.005314444 0.003318715 13 1 -0.000264372 -0.000282385 -0.000370269 14 1 -0.000815294 0.000914983 -0.000161573 15 1 0.000473617 0.000198089 0.000760222 16 1 0.000806366 0.000278780 0.000713992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005314444 RMS 0.001510018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005070801 RMS 0.000813550 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 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 --- -0.08799 -0.00134 0.01028 0.01117 0.01373 Eigenvalues --- 0.01651 0.01755 0.02432 0.02814 0.03014 Eigenvalues --- 0.03391 0.03741 0.03914 0.04174 0.04383 Eigenvalues --- 0.04815 0.05430 0.05534 0.06162 0.06543 Eigenvalues --- 0.06849 0.07919 0.09787 0.10072 0.10233 Eigenvalues --- 0.10319 0.13730 0.16736 0.38478 0.38623 Eigenvalues --- 0.38712 0.38802 0.38910 0.39588 0.40294 Eigenvalues --- 0.40492 0.41499 0.42480 0.45762 0.48321 Eigenvalues --- 0.51135 0.74974 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D40 D10 1 0.61806 0.52667 -0.18759 0.17922 0.16025 R14 D16 A18 D7 D42 1 -0.14918 -0.14660 -0.14526 0.14339 -0.14142 RFO step: Lambda0=8.426798780D-05 Lambda=-1.93496554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08363210 RMS(Int)= 0.00380971 Iteration 2 RMS(Cart)= 0.00470795 RMS(Int)= 0.00125358 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00125357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08257 -0.00002 0.00000 -0.00109 -0.00109 2.08148 R2 2.64272 0.00255 0.00000 -0.00337 -0.00224 2.64048 R3 2.60892 -0.00092 0.00000 0.01493 0.01483 2.62375 R4 2.08171 -0.00002 0.00000 0.00132 0.00132 2.08303 R5 2.60996 -0.00167 0.00000 -0.00362 -0.00232 2.60764 R6 2.07665 0.00016 0.00000 0.00187 0.00187 2.07852 R7 4.03499 0.00215 0.00000 -0.11281 -0.11288 3.92211 R8 2.07859 0.00001 0.00000 0.00325 0.00325 2.08184 R9 2.07679 -0.00024 0.00000 -0.00216 -0.00216 2.07463 R10 4.01847 0.00102 0.00000 -0.01226 -0.01294 4.00553 R11 2.08072 -0.00038 0.00000 -0.00256 -0.00256 2.07817 R12 2.08063 -0.00043 0.00000 -0.00546 -0.00546 2.07517 R13 2.07780 -0.00005 0.00000 -0.00236 -0.00236 2.07545 R14 2.59972 0.00507 0.00000 0.04589 0.04472 2.64443 R15 2.07950 0.00022 0.00000 0.00072 0.00072 2.08022 R16 2.07783 0.00017 0.00000 0.00078 0.00078 2.07861 A1 2.06493 -0.00027 0.00000 0.00106 0.00210 2.06703 A2 2.08766 -0.00032 0.00000 -0.00344 -0.00246 2.08520 A3 2.11677 0.00063 0.00000 0.00146 -0.00064 2.11614 A4 2.06814 -0.00044 0.00000 -0.00598 -0.00584 2.06229 A5 2.10968 0.00073 0.00000 0.01370 0.01305 2.12273 A6 2.09030 -0.00025 0.00000 -0.00482 -0.00451 2.08579 A7 2.08821 0.00032 0.00000 -0.00226 -0.00132 2.08689 A8 1.74120 0.00012 0.00000 0.00994 0.00809 1.74929 A9 2.12141 -0.00006 0.00000 -0.01337 -0.01465 2.10676 A10 1.76260 0.00014 0.00000 0.01197 0.01272 1.77532 A11 2.00647 -0.00014 0.00000 -0.00175 -0.00233 2.00414 A12 1.54788 -0.00062 0.00000 0.02256 0.02332 1.57119 A13 2.09734 0.00034 0.00000 0.00012 0.00049 2.09783 A14 1.71629 -0.00009 0.00000 0.01219 0.00989 1.72618 A15 2.11443 0.00000 0.00000 -0.00254 -0.00251 2.11192 A16 1.77924 -0.00015 0.00000 -0.01687 -0.01540 1.76384 A17 2.00232 -0.00002 0.00000 0.01072 0.01035 2.01268 A18 1.56186 -0.00060 0.00000 -0.01757 -0.01732 1.54454 A19 1.56831 -0.00117 0.00000 -0.02742 -0.02475 1.54356 A20 1.61456 -0.00068 0.00000 -0.05560 -0.05370 1.56086 A21 1.89346 0.00080 0.00000 0.04646 0.04044 1.93391 A22 2.01846 -0.00055 0.00000 -0.00485 -0.00641 2.01205 A23 2.09089 0.00099 0.00000 0.01561 0.01606 2.10696 A24 2.09346 -0.00007 0.00000 0.00274 0.00372 2.09718 A25 1.93628 -0.00130 0.00000 -0.02265 -0.02779 1.90849 A26 1.58777 0.00006 0.00000 -0.00559 -0.00431 1.58346 A27 1.54879 0.00060 0.00000 0.07759 0.08068 1.62947 A28 2.09056 0.00058 0.00000 -0.00335 -0.00248 2.08808 A29 2.10836 -0.00047 0.00000 -0.02914 -0.02964 2.07873 A30 2.00292 0.00020 0.00000 0.01416 0.01315 2.01607 D1 0.00253 0.00000 0.00000 0.02251 0.02282 0.02535 D2 2.95805 0.00020 0.00000 0.03971 0.03963 2.99767 D3 -2.96044 -0.00023 0.00000 0.02875 0.02936 -2.93108 D4 -0.00493 -0.00003 0.00000 0.04594 0.04617 0.04124 D5 -0.04135 0.00033 0.00000 0.03501 0.03493 -0.00642 D6 -1.93840 -0.00005 0.00000 0.01483 0.01464 -1.92376 D7 2.69555 0.00063 0.00000 -0.01542 -0.01476 2.68079 D8 2.91934 0.00057 0.00000 0.02916 0.02878 2.94812 D9 1.02229 0.00020 0.00000 0.00897 0.00849 1.03078 D10 -0.62694 0.00087 0.00000 -0.02127 -0.02091 -0.64785 D11 -2.97705 0.00040 0.00000 0.04750 0.04833 -2.92873 D12 -1.07304 0.00028 0.00000 0.03524 0.03645 -1.03659 D13 0.57585 -0.00049 0.00000 0.02147 0.02153 0.59738 D14 -0.02388 0.00059 0.00000 0.06483 0.06525 0.04137 D15 1.88013 0.00047 0.00000 0.05257 0.05337 1.93350 D16 -2.75416 -0.00030 0.00000 0.03879 0.03845 -2.71571 D17 -0.79944 0.00047 0.00000 -0.13487 -0.13305 -0.93250 D18 -2.93874 0.00015 0.00000 -0.12258 -0.12152 -3.06026 D19 1.34176 -0.00006 0.00000 -0.13750 -0.13658 1.20517 D20 -2.94626 0.00004 0.00000 -0.13983 -0.13885 -3.08512 D21 1.19762 -0.00028 0.00000 -0.12754 -0.12732 1.07031 D22 -0.80506 -0.00049 0.00000 -0.14246 -0.14238 -0.94745 D23 1.32654 0.00030 0.00000 -0.14343 -0.14257 1.18396 D24 -0.81276 -0.00002 0.00000 -0.13114 -0.13104 -0.94380 D25 -2.81545 -0.00023 0.00000 -0.14606 -0.14610 -2.96155 D26 3.13857 0.00002 0.00000 -0.14285 -0.14322 2.99536 D27 -1.12581 -0.00060 0.00000 -0.15002 -0.14947 -1.27528 D28 1.01720 -0.00075 0.00000 -0.15829 -0.15872 0.85849 D29 -0.99128 0.00030 0.00000 -0.14377 -0.14415 -1.13543 D30 1.02752 -0.00032 0.00000 -0.15094 -0.15040 0.87712 D31 -3.11265 -0.00047 0.00000 -0.15921 -0.15965 3.01089 D32 1.01919 0.00013 0.00000 -0.13832 -0.13849 0.88070 D33 3.03799 -0.00049 0.00000 -0.14548 -0.14475 2.89324 D34 -1.10218 -0.00064 0.00000 -0.15376 -0.15399 -1.25618 D35 -0.12361 0.00018 0.00000 0.16902 0.17030 0.04670 D36 1.68948 -0.00032 0.00000 0.14464 0.14494 1.83442 D37 -1.89647 0.00056 0.00000 0.10082 0.10251 -1.79396 D38 -1.88400 0.00067 0.00000 0.16585 0.16680 -1.71719 D39 -0.07091 0.00017 0.00000 0.14146 0.14144 0.07053 D40 2.62633 0.00104 0.00000 0.09764 0.09901 2.72534 D41 1.69560 -0.00015 0.00000 0.13219 0.13192 1.82752 D42 -2.77451 -0.00065 0.00000 0.10780 0.10656 -2.66794 D43 -0.07727 0.00022 0.00000 0.06399 0.06413 -0.01313 Item Value Threshold Converged? Maximum Force 0.005071 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.290395 0.001800 NO RMS Displacement 0.083126 0.001200 NO Predicted change in Energy=-1.208979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.429514 0.819157 0.398171 2 1 0 -4.433611 0.733454 0.842788 3 6 0 -2.888871 2.094795 0.216918 4 1 0 -3.481108 2.962902 0.549617 5 6 0 -2.654033 -0.321233 0.237307 6 1 0 -3.048190 -1.295763 0.560922 7 6 0 -1.578385 2.276175 -0.175326 8 1 0 -1.117833 3.271160 -0.119100 9 6 0 -0.614628 1.290408 1.434733 10 1 0 0.333144 1.390203 0.889145 11 1 0 -0.869860 2.134215 2.089762 12 6 0 -1.182025 0.030772 1.657498 13 1 0 -0.640581 -0.873870 1.340901 14 1 0 -1.874032 -0.102491 2.502050 15 1 0 -1.089757 1.569915 -0.862217 16 1 0 -1.884019 -0.371653 -0.548945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101471 0.000000 3 C 1.397283 2.152018 0.000000 4 H 2.149708 2.442058 1.102291 0.000000 5 C 1.388430 2.155428 2.427500 3.401050 0.000000 6 H 2.155176 2.473168 3.411686 4.280628 1.099907 7 C 2.424558 3.401302 1.379902 2.148836 2.841446 8 H 3.409364 4.284806 2.152515 2.475334 3.923293 9 C 3.036466 3.904514 2.702275 3.434731 2.861886 10 H 3.837284 4.812008 3.365965 4.139708 3.503874 11 H 3.338067 4.027083 2.754180 3.142831 3.555853 12 C 2.694191 3.424956 3.041181 3.887232 2.075490 13 H 3.396061 4.149540 3.889873 4.838961 2.361633 14 H 2.774035 3.162815 3.328632 3.973830 2.405267 15 H 2.761645 3.845525 2.162601 3.106807 2.689304 16 H 2.168781 3.107829 2.771215 3.857044 1.101660 6 7 8 9 10 6 H 0.000000 7 C 3.932065 0.000000 8 H 5.004548 1.097846 0.000000 9 C 3.657056 2.119636 2.567292 0.000000 10 H 4.330770 2.360506 2.580676 1.098133 0.000000 11 H 4.341340 2.377559 2.496639 1.098279 1.855331 12 C 2.538651 2.925437 3.696016 1.399374 2.175811 13 H 2.565724 3.619558 4.420480 2.166467 2.505644 14 H 2.563304 3.593578 4.338638 2.159961 3.114678 15 H 3.751386 1.099718 1.856676 2.362171 2.263672 16 H 1.855015 2.691467 3.747251 2.882495 3.176169 11 12 13 14 15 11 H 0.000000 12 C 2.169970 0.000000 13 H 3.108366 1.100805 0.000000 14 H 2.486201 1.099955 1.861369 0.000000 15 H 3.013465 2.954054 3.320778 3.838010 0.000000 16 H 3.777654 2.350134 2.317299 3.062861 2.121008 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 1.106077 -0.914708 -0.267988 2 1 0 1.606059 -1.552262 -1.014165 3 6 0 1.358750 0.459352 -0.290682 4 1 0 2.030481 0.851948 -1.071509 5 6 0 0.091468 -1.447550 0.515841 6 1 0 -0.205616 -2.497682 0.378880 7 6 0 0.646025 1.339198 0.498001 8 1 0 0.717996 2.420579 0.322785 9 6 0 -1.300519 0.936650 -0.238055 10 1 0 -1.702874 1.561520 0.570366 11 1 0 -1.049260 1.471695 -1.163697 12 6 0 -1.546089 -0.440711 -0.266680 13 1 0 -2.203833 -0.892275 0.491762 14 1 0 -1.495946 -0.973209 -1.227842 15 1 0 0.296474 1.047203 1.498967 16 1 0 -0.127753 -1.030907 1.511836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3602539 3.8991579 2.4585376 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 142.2633922717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993020 0.004745 0.002625 0.117821 Ang= 13.55 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) = 0.111914294519 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.001946214 0.005551602 0.000180197 2 1 0.000017569 -0.000018898 0.000072860 3 6 -0.009795861 -0.005474871 0.001551083 4 1 -0.000247768 0.000070025 -0.000397699 5 6 0.004720045 0.001784094 0.003726082 6 1 0.000045556 0.000286094 -0.000455611 7 6 0.007880522 -0.004641947 0.004654741 8 1 -0.000125629 0.000694846 -0.001185868 9 6 -0.008382942 -0.005022034 -0.004421904 10 1 0.002341244 -0.002349908 0.002131780 11 1 0.000618208 -0.001003784 0.002377457 12 6 0.000426206 0.009542116 -0.006556584 13 1 0.000745595 0.000592709 0.000923405 14 1 0.000573072 -0.000225668 0.000121908 15 1 -0.000098248 0.000454756 -0.002034299 16 1 -0.000663783 -0.000239131 -0.000687548 ------------------------------------------------------------------- Cartesian Forces: Max 0.009795861 RMS 0.003504189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011485785 RMS 0.001886205 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 24 25 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 --- -0.09160 0.00140 0.00550 0.01131 0.01392 Eigenvalues --- 0.01609 0.01736 0.02434 0.02829 0.03030 Eigenvalues --- 0.03387 0.03763 0.03975 0.04175 0.04421 Eigenvalues --- 0.04832 0.05486 0.05599 0.06248 0.06557 Eigenvalues --- 0.06890 0.08015 0.09788 0.10276 0.10352 Eigenvalues --- 0.10470 0.14511 0.16835 0.38496 0.38701 Eigenvalues --- 0.38722 0.38845 0.38993 0.39857 0.40360 Eigenvalues --- 0.40666 0.41513 0.42479 0.46275 0.49316 Eigenvalues --- 0.51789 0.75764 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D10 D40 1 0.58105 0.55864 -0.18229 0.18186 0.17317 D42 D7 D16 R14 A18 1 -0.15914 0.15455 -0.13542 -0.13360 -0.12977 RFO step: Lambda0=4.050876587D-04 Lambda=-8.70873207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01770229 RMS(Int)= 0.00023295 Iteration 2 RMS(Cart)= 0.00020507 RMS(Int)= 0.00011256 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08148 0.00001 0.00000 0.00056 0.00056 2.08204 R2 2.64048 -0.00766 0.00000 -0.00032 -0.00029 2.64019 R3 2.62375 -0.00010 0.00000 -0.01280 -0.01285 2.61090 R4 2.08303 0.00007 0.00000 -0.00089 -0.00089 2.08213 R5 2.60764 0.00618 0.00000 0.00679 0.00688 2.61451 R6 2.07852 -0.00040 0.00000 -0.00150 -0.00150 2.07702 R7 3.92211 -0.00443 0.00000 0.07111 0.07109 3.99320 R8 2.08184 0.00004 0.00000 -0.00113 -0.00113 2.08071 R9 2.07463 0.00052 0.00000 0.00172 0.00172 2.07635 R10 4.00553 -0.00282 0.00000 0.00616 0.00616 4.01169 R11 2.07817 0.00093 0.00000 0.00154 0.00154 2.07970 R12 2.07517 0.00075 0.00000 0.00356 0.00356 2.07874 R13 2.07545 0.00050 0.00000 0.00233 0.00233 2.07777 R14 2.64443 -0.01149 0.00000 -0.02970 -0.02973 2.61471 R15 2.08022 -0.00039 0.00000 -0.00051 -0.00051 2.07971 R16 2.07861 -0.00024 0.00000 -0.00011 -0.00011 2.07850 A1 2.06703 0.00039 0.00000 -0.00032 -0.00025 2.06678 A2 2.08520 0.00055 0.00000 0.00304 0.00311 2.08831 A3 2.11614 -0.00095 0.00000 -0.00144 -0.00160 2.11454 A4 2.06229 0.00085 0.00000 0.00476 0.00476 2.06705 A5 2.12273 -0.00181 0.00000 -0.00821 -0.00822 2.11451 A6 2.08579 0.00089 0.00000 0.00269 0.00269 2.08848 A7 2.08689 -0.00076 0.00000 0.00673 0.00667 2.09355 A8 1.74929 0.00059 0.00000 -0.01378 -0.01378 1.73551 A9 2.10676 0.00046 0.00000 0.00950 0.00915 2.11591 A10 1.77532 0.00015 0.00000 -0.00115 -0.00110 1.77422 A11 2.00414 -0.00008 0.00000 -0.00270 -0.00287 2.00127 A12 1.57119 0.00018 0.00000 -0.01612 -0.01600 1.55519 A13 2.09783 -0.00057 0.00000 -0.00359 -0.00370 2.09413 A14 1.72618 0.00044 0.00000 0.01077 0.01071 1.73690 A15 2.11192 0.00022 0.00000 0.00508 0.00501 2.11694 A16 1.76384 0.00063 0.00000 0.00802 0.00804 1.77188 A17 2.01268 -0.00031 0.00000 -0.00926 -0.00931 2.00337 A18 1.54454 0.00076 0.00000 0.00207 0.00205 1.54659 A19 1.54356 0.00224 0.00000 0.03211 0.03225 1.57582 A20 1.56086 0.00177 0.00000 0.01557 0.01558 1.57643 A21 1.93391 -0.00109 0.00000 -0.01244 -0.01251 1.92140 A22 2.01205 0.00096 0.00000 0.00092 0.00037 2.01242 A23 2.10696 -0.00168 0.00000 -0.01236 -0.01241 2.09455 A24 2.09718 -0.00026 0.00000 -0.00137 -0.00141 2.09577 A25 1.90849 0.00200 0.00000 0.00715 0.00709 1.91557 A26 1.58346 0.00036 0.00000 -0.00963 -0.00964 1.57382 A27 1.62947 -0.00116 0.00000 -0.03310 -0.03293 1.59655 A28 2.08808 -0.00134 0.00000 0.00561 0.00557 2.09365 A29 2.07873 0.00061 0.00000 0.01410 0.01393 2.09265 A30 2.01607 0.00014 0.00000 -0.00419 -0.00464 2.01143 D1 0.02535 -0.00035 0.00000 -0.01907 -0.01907 0.00629 D2 2.99767 -0.00074 0.00000 -0.02394 -0.02394 2.97374 D3 -2.93108 -0.00035 0.00000 -0.02735 -0.02734 -2.95842 D4 0.04124 -0.00074 0.00000 -0.03222 -0.03221 0.00903 D5 -0.00642 0.00013 0.00000 -0.00265 -0.00270 -0.00912 D6 -1.92376 -0.00015 0.00000 0.00529 0.00527 -1.91849 D7 2.68079 -0.00084 0.00000 0.03063 0.03072 2.71151 D8 2.94812 0.00011 0.00000 0.00535 0.00532 2.95344 D9 1.03078 -0.00017 0.00000 0.01330 0.01329 1.04407 D10 -0.64785 -0.00086 0.00000 0.03863 0.03874 -0.60912 D11 -2.92873 -0.00056 0.00000 -0.01807 -0.01804 -2.94677 D12 -1.03659 0.00029 0.00000 -0.00247 -0.00250 -1.03909 D13 0.59738 0.00151 0.00000 0.00756 0.00756 0.60494 D14 0.04137 -0.00096 0.00000 -0.02282 -0.02279 0.01858 D15 1.93350 -0.00011 0.00000 -0.00723 -0.00725 1.92625 D16 -2.71571 0.00110 0.00000 0.00281 0.00281 -2.71290 D17 -0.93250 -0.00136 0.00000 0.00219 0.00223 -0.93026 D18 -3.06026 -0.00052 0.00000 -0.00150 -0.00137 -3.06163 D19 1.20517 -0.00064 0.00000 0.00478 0.00471 1.20988 D20 -3.08512 -0.00081 0.00000 0.00038 0.00042 -3.08470 D21 1.07031 0.00003 0.00000 -0.00331 -0.00319 1.06712 D22 -0.94745 -0.00009 0.00000 0.00297 0.00289 -0.94455 D23 1.18396 -0.00078 0.00000 0.00697 0.00706 1.19102 D24 -0.94380 0.00005 0.00000 0.00328 0.00345 -0.94035 D25 -2.96155 -0.00006 0.00000 0.00956 0.00953 -2.95202 D26 2.99536 -0.00018 0.00000 0.01702 0.01687 3.01223 D27 -1.27528 0.00066 0.00000 0.01663 0.01679 -1.25850 D28 0.85849 0.00091 0.00000 0.01919 0.01918 0.87767 D29 -1.13543 -0.00044 0.00000 0.01935 0.01923 -1.11620 D30 0.87712 0.00040 0.00000 0.01896 0.01915 0.89626 D31 3.01089 0.00065 0.00000 0.02153 0.02154 3.03243 D32 0.88070 -0.00057 0.00000 0.01083 0.01068 0.89137 D33 2.89324 0.00028 0.00000 0.01044 0.01059 2.90383 D34 -1.25618 0.00053 0.00000 0.01300 0.01299 -1.24319 D35 0.04670 -0.00060 0.00000 -0.01623 -0.01614 0.03055 D36 1.83442 0.00051 0.00000 -0.02082 -0.02079 1.81364 D37 -1.79396 -0.00080 0.00000 0.01323 0.01334 -1.78061 D38 -1.71719 -0.00185 0.00000 -0.04225 -0.04219 -1.75939 D39 0.07053 -0.00073 0.00000 -0.04684 -0.04683 0.02370 D40 2.72534 -0.00205 0.00000 -0.01280 -0.01270 2.71264 D41 1.82752 0.00077 0.00000 -0.00563 -0.00563 1.82189 D42 -2.66794 0.00188 0.00000 -0.01022 -0.01027 -2.67822 D43 -0.01313 0.00057 0.00000 0.02382 0.02386 0.01072 Item Value Threshold Converged? Maximum Force 0.011486 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.076216 0.001800 NO RMS Displacement 0.017752 0.001200 NO Predicted change in Energy=-2.407681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437126 0.818271 0.405192 2 1 0 -4.433754 0.734956 0.867456 3 6 0 -2.897286 2.092636 0.214051 4 1 0 -3.485932 2.965778 0.538273 5 6 0 -2.671479 -0.317149 0.222161 6 1 0 -3.054622 -1.295344 0.545244 7 6 0 -1.580400 2.261052 -0.175345 8 1 0 -1.121695 3.258973 -0.143520 9 6 0 -0.608610 1.295780 1.446552 10 1 0 0.357927 1.387881 0.929477 11 1 0 -0.868775 2.133691 2.109230 12 6 0 -1.164113 0.046273 1.657781 13 1 0 -0.627823 -0.856436 1.328110 14 1 0 -1.874455 -0.105447 2.483712 15 1 0 -1.090549 1.549668 -0.857362 16 1 0 -1.894607 -0.362434 -0.556786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101769 0.000000 3 C 1.397129 2.151968 0.000000 4 H 2.152180 2.446077 1.101817 0.000000 5 C 1.381628 2.151498 2.420355 3.397186 0.000000 6 H 2.152509 2.475468 3.407764 4.282901 1.099111 7 C 2.421998 3.399711 1.383540 2.153356 2.827647 8 H 3.408714 4.285145 2.154280 2.477988 3.914614 9 C 3.051713 3.909169 2.718838 3.448601 2.890692 10 H 3.873210 4.836358 3.406600 4.173494 3.547495 11 H 3.351194 4.025858 2.776373 3.163825 3.580138 12 C 2.707684 3.433577 3.045628 3.894568 2.113110 13 H 3.398324 4.150884 3.884407 4.837556 2.385473 14 H 2.759609 3.141428 3.321011 3.976684 2.407214 15 H 2.763224 3.849126 2.169571 3.113042 2.673895 16 H 2.167679 3.111269 2.761689 3.848177 1.101062 6 7 8 9 10 6 H 0.000000 7 C 3.916699 0.000000 8 H 4.995238 1.098757 0.000000 9 C 3.675494 2.122893 2.577928 0.000000 10 H 4.358075 2.395865 2.615643 1.100020 0.000000 11 H 4.356864 2.396229 2.530832 1.099510 1.858184 12 C 2.571322 2.904977 3.683467 1.383644 2.155677 13 H 2.587444 3.589779 4.398431 2.155559 2.483459 14 H 2.562481 3.571746 4.334549 2.154414 3.103096 15 H 3.730814 1.100531 1.852637 2.367435 2.305873 16 H 1.852140 2.669627 3.725959 2.901177 3.216596 11 12 13 14 15 11 H 0.000000 12 C 2.156003 0.000000 13 H 3.099850 1.100533 0.000000 14 H 2.483016 1.099894 1.858357 0.000000 15 H 3.031656 2.931135 3.283251 3.810078 0.000000 16 H 3.793496 2.367482 2.324137 3.051406 2.095946 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 1.242652 -0.724134 -0.280591 2 1 0 1.825496 -1.265683 -1.042768 3 6 0 1.270309 0.672683 -0.290791 4 1 0 1.869028 1.179912 -1.064261 5 6 0 0.351500 -1.415594 0.517298 6 1 0 0.221272 -2.498721 0.383426 7 6 0 0.413445 1.411351 0.505662 8 1 0 0.319759 2.495455 0.353320 9 6 0 -1.447747 0.715727 -0.241834 10 1 0 -1.977171 1.260350 0.553867 11 1 0 -1.291371 1.279057 -1.173032 12 6 0 -1.464383 -0.667659 -0.262697 13 1 0 -2.026079 -1.222132 0.504264 14 1 0 -1.310819 -1.203595 -1.210830 15 1 0 0.114071 1.058192 1.504073 16 1 0 0.061158 -1.037078 1.509652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793043 3.8555220 2.4528129 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 142.1889080509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996616 -0.001760 -0.001201 -0.082175 Ang= -9.43 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) = 0.111675019823 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 -0.000378250 0.001273751 0.000186920 2 1 -0.000019385 0.000007691 0.000102382 3 6 0.001482633 -0.000017638 -0.000650280 4 1 0.000094956 -0.000022834 -0.000031813 5 6 0.000880216 -0.001139938 0.000055095 6 1 0.000017008 0.000042148 0.000029299 7 6 -0.001086989 -0.000556595 0.001232547 8 1 -0.000078792 0.000042809 -0.000128287 9 6 -0.000718715 0.000372304 -0.000524497 10 1 0.000148737 -0.000084642 0.000185123 11 1 0.000009626 -0.000082387 0.000174508 12 6 -0.000084889 0.000071512 -0.000349689 13 1 -0.000105234 0.000119844 -0.000061779 14 1 0.000075504 -0.000048323 -0.000113808 15 1 -0.000181558 -0.000017532 -0.000166575 16 1 -0.000054869 0.000039829 0.000060854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482633 RMS 0.000475303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626057 RMS 0.000243739 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 24 25 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 --- -0.08366 -0.00344 0.00786 0.01119 0.01125 Eigenvalues --- 0.01592 0.01750 0.02388 0.02791 0.02979 Eigenvalues --- 0.03338 0.03741 0.04014 0.04130 0.04414 Eigenvalues --- 0.04855 0.05464 0.05546 0.06238 0.06557 Eigenvalues --- 0.06895 0.07925 0.09801 0.10299 0.10447 Eigenvalues --- 0.10490 0.14606 0.16832 0.38501 0.38710 Eigenvalues --- 0.38748 0.38861 0.39235 0.39978 0.40466 Eigenvalues --- 0.40903 0.41584 0.42495 0.46546 0.51134 Eigenvalues --- 0.53065 0.76039 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D10 D13 1 -0.57842 -0.55205 -0.19369 -0.19246 0.17499 D7 D42 R14 D16 A18 1 -0.16087 0.14609 0.14209 0.13473 0.12183 RFO step: Lambda0=4.479314439D-06 Lambda=-3.49523293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08877253 RMS(Int)= 0.00406486 Iteration 2 RMS(Cart)= 0.00493794 RMS(Int)= 0.00120974 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00120972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 0.00006 0.00000 -0.00011 -0.00011 2.08193 R2 2.64019 -0.00023 0.00000 0.01031 0.01102 2.65121 R3 2.61090 0.00101 0.00000 0.01180 0.01304 2.62394 R4 2.08213 -0.00008 0.00000 0.00042 0.00042 2.08256 R5 2.61451 -0.00163 0.00000 -0.03942 -0.03991 2.57460 R6 2.07702 -0.00003 0.00000 -0.00457 -0.00457 2.07245 R7 3.99320 -0.00058 0.00000 0.03354 0.03338 4.02658 R8 2.08071 -0.00008 0.00000 -0.00285 -0.00285 2.07785 R9 2.07635 0.00000 0.00000 0.00259 0.00259 2.07894 R10 4.01169 -0.00047 0.00000 -0.08306 -0.08333 3.92836 R11 2.07970 0.00003 0.00000 0.00262 0.00262 2.08233 R12 2.07874 0.00004 0.00000 0.00043 0.00043 2.07916 R13 2.07777 0.00004 0.00000 0.00078 0.00078 2.07855 R14 2.61471 -0.00025 0.00000 0.01373 0.01290 2.62761 R15 2.07971 -0.00013 0.00000 -0.00363 -0.00363 2.07607 R16 2.07850 -0.00013 0.00000 -0.00319 -0.00319 2.07531 A1 2.06678 0.00007 0.00000 -0.00407 -0.00424 2.06254 A2 2.08831 0.00009 0.00000 0.00039 0.00045 2.08875 A3 2.11454 -0.00015 0.00000 -0.00044 -0.00077 2.11377 A4 2.06705 -0.00006 0.00000 -0.00731 -0.00647 2.06058 A5 2.11451 0.00027 0.00000 0.00927 0.00692 2.12143 A6 2.08848 -0.00021 0.00000 -0.00700 -0.00612 2.08236 A7 2.09355 0.00018 0.00000 0.01567 0.01574 2.10929 A8 1.73551 -0.00036 0.00000 -0.03666 -0.03848 1.69703 A9 2.11591 -0.00012 0.00000 -0.01634 -0.01660 2.09931 A10 1.77422 0.00008 0.00000 0.01303 0.01465 1.78887 A11 2.00127 -0.00001 0.00000 0.01260 0.01250 2.01378 A12 1.55519 0.00016 0.00000 -0.00584 -0.00652 1.54868 A13 2.09413 -0.00013 0.00000 -0.00200 -0.00070 2.09343 A14 1.73690 0.00006 0.00000 -0.02642 -0.02918 1.70772 A15 2.11694 0.00001 0.00000 0.00803 0.00750 2.12444 A16 1.77188 0.00006 0.00000 0.02501 0.02651 1.79839 A17 2.00337 0.00004 0.00000 -0.01054 -0.01102 1.99235 A18 1.54659 0.00012 0.00000 0.01519 0.01579 1.56238 A19 1.57582 0.00020 0.00000 0.01300 0.01460 1.59042 A20 1.57643 0.00004 0.00000 0.03199 0.03469 1.61113 A21 1.92140 -0.00004 0.00000 -0.01828 -0.02373 1.89767 A22 2.01242 0.00005 0.00000 0.01065 0.00991 2.02233 A23 2.09455 -0.00015 0.00000 -0.00832 -0.00726 2.08728 A24 2.09577 0.00003 0.00000 -0.01181 -0.01192 2.08385 A25 1.91557 0.00012 0.00000 0.02692 0.02147 1.93704 A26 1.57382 -0.00016 0.00000 0.00151 0.00394 1.57777 A27 1.59655 0.00000 0.00000 -0.06534 -0.06347 1.53308 A28 2.09365 0.00008 0.00000 0.01046 0.01034 2.10400 A29 2.09265 -0.00006 0.00000 0.01132 0.01197 2.10462 A30 2.01143 -0.00001 0.00000 -0.00767 -0.00841 2.00302 D1 0.00629 -0.00003 0.00000 -0.06353 -0.06369 -0.05740 D2 2.97374 -0.00007 0.00000 -0.09741 -0.09825 2.87549 D3 -2.95842 -0.00004 0.00000 -0.03689 -0.03645 -2.99487 D4 0.00903 -0.00008 0.00000 -0.07078 -0.07101 -0.06198 D5 -0.00912 -0.00005 0.00000 0.04025 0.03988 0.03076 D6 -1.91849 0.00003 0.00000 0.04302 0.04232 -1.87617 D7 2.71151 0.00009 0.00000 0.07632 0.07640 2.78791 D8 2.95344 -0.00004 0.00000 0.01284 0.01177 2.96522 D9 1.04407 0.00004 0.00000 0.01561 0.01421 1.05828 D10 -0.60912 0.00010 0.00000 0.04891 0.04829 -0.56082 D11 -2.94677 -0.00009 0.00000 -0.03822 -0.03734 -2.98411 D12 -1.03909 -0.00003 0.00000 -0.02628 -0.02494 -1.06403 D13 0.60494 0.00015 0.00000 -0.02293 -0.02292 0.58202 D14 0.01858 -0.00012 0.00000 -0.07252 -0.07234 -0.05376 D15 1.92625 -0.00006 0.00000 -0.06058 -0.05993 1.86632 D16 -2.71290 0.00012 0.00000 -0.05723 -0.05792 -2.77082 D17 -0.93026 0.00018 0.00000 0.13248 0.13223 -0.79804 D18 -3.06163 0.00013 0.00000 0.11430 0.11392 -2.94771 D19 1.20988 0.00014 0.00000 0.12294 0.12252 1.33240 D20 -3.08470 0.00009 0.00000 0.12435 0.12435 -2.96035 D21 1.06712 0.00004 0.00000 0.10617 0.10604 1.17316 D22 -0.94455 0.00006 0.00000 0.11481 0.11464 -0.82991 D23 1.19102 0.00005 0.00000 0.11170 0.11183 1.30285 D24 -0.94035 0.00001 0.00000 0.09352 0.09352 -0.84683 D25 -2.95202 0.00002 0.00000 0.10217 0.10212 -2.84990 D26 3.01223 0.00009 0.00000 0.15141 0.15056 -3.12040 D27 -1.25850 0.00014 0.00000 0.16243 0.16180 -1.09670 D28 0.87767 0.00018 0.00000 0.15915 0.15785 1.03552 D29 -1.11620 -0.00001 0.00000 0.14827 0.14791 -0.96829 D30 0.89626 0.00004 0.00000 0.15930 0.15915 1.05542 D31 3.03243 0.00008 0.00000 0.15602 0.15520 -3.09555 D32 0.89137 0.00006 0.00000 0.14245 0.14246 1.03384 D33 2.90383 0.00011 0.00000 0.15347 0.15370 3.05754 D34 -1.24319 0.00015 0.00000 0.15019 0.14976 -1.09343 D35 0.03055 0.00011 0.00000 -0.16798 -0.16894 -0.13839 D36 1.81364 0.00003 0.00000 -0.14299 -0.14396 1.66967 D37 -1.78061 0.00006 0.00000 -0.10965 -0.10934 -1.88995 D38 -1.75939 -0.00004 0.00000 -0.16786 -0.16789 -1.92728 D39 0.02370 -0.00012 0.00000 -0.14287 -0.14291 -0.11921 D40 2.71264 -0.00009 0.00000 -0.10953 -0.10829 2.60434 D41 1.82189 0.00015 0.00000 -0.14595 -0.14724 1.67464 D42 -2.67822 0.00007 0.00000 -0.12095 -0.12226 -2.80048 D43 0.01072 0.00010 0.00000 -0.08762 -0.08764 -0.07692 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.357860 0.001800 NO RMS Displacement 0.089062 0.001200 NO Predicted change in Energy=-1.279326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.425434 0.834143 0.441120 2 1 0 -4.379417 0.796455 0.990900 3 6 0 -2.850013 2.090413 0.198285 4 1 0 -3.405690 2.986088 0.519971 5 6 0 -2.711352 -0.336427 0.222333 6 1 0 -3.098412 -1.303713 0.564798 7 6 0 -1.550644 2.215964 -0.191681 8 1 0 -1.082924 3.210921 -0.231440 9 6 0 -0.667991 1.349166 1.478942 10 1 0 0.336696 1.526549 1.067020 11 1 0 -1.058146 2.131662 2.146254 12 6 0 -1.137575 0.046644 1.606776 13 1 0 -0.563310 -0.796526 1.199064 14 1 0 -1.836557 -0.218951 2.411105 15 1 0 -1.061753 1.462108 -0.829577 16 1 0 -1.960779 -0.386348 -0.579643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101709 0.000000 3 C 1.402958 2.154447 0.000000 4 H 2.153479 2.442214 1.102041 0.000000 5 C 1.388530 2.157906 2.430917 3.407316 0.000000 6 H 2.166257 2.496647 3.422882 4.301026 1.096695 7 C 2.413442 3.378677 1.362422 2.130900 2.834317 8 H 3.404227 4.265047 2.136072 2.451614 3.929551 9 C 2.990955 3.783960 2.636427 3.330786 2.931828 10 H 3.876184 4.772898 3.350784 4.054007 3.670801 11 H 3.192975 3.761443 2.647087 2.980906 3.539213 12 C 2.685742 3.383942 3.015507 3.868569 2.130775 13 H 3.380135 4.140482 3.816410 4.780007 2.404117 14 H 2.741237 3.084505 3.355119 4.038668 2.360040 15 H 2.756084 3.842412 2.156187 3.104487 2.657522 16 H 2.162584 3.116959 2.744130 3.830175 1.099553 6 7 8 9 10 6 H 0.000000 7 C 3.918670 0.000000 8 H 5.007805 1.100129 0.000000 9 C 3.712192 2.078797 2.561974 0.000000 10 H 4.479127 2.371007 2.557036 1.100246 0.000000 11 H 4.297148 2.390732 2.611292 1.099921 1.864535 12 C 2.598859 2.847986 3.659874 1.390473 2.157529 13 H 2.662005 3.461806 4.286721 2.166399 2.494820 14 H 2.485525 3.575619 4.394887 2.166440 3.094570 15 H 3.707024 1.101919 1.848395 2.344582 2.357307 16 H 1.856209 2.662846 3.719169 2.986817 3.413073 11 12 13 14 15 11 H 0.000000 12 C 2.155144 0.000000 13 H 3.117101 1.098611 0.000000 14 H 2.490271 1.098208 1.850349 0.000000 15 H 3.050228 2.818707 3.076566 3.732064 0.000000 16 H 3.819114 2.376042 2.298905 2.998003 2.070629 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 1.339120 -0.445628 -0.323026 2 1 0 1.944856 -0.820004 -1.163673 3 6 0 1.070331 0.929952 -0.261175 4 1 0 1.523329 1.581602 -1.025792 5 6 0 0.669508 -1.345005 0.495971 6 1 0 0.758338 -2.426162 0.334884 7 6 0 0.096088 1.430189 0.549261 8 1 0 -0.194385 2.488321 0.470112 9 6 0 -1.519009 0.435531 -0.301336 10 1 0 -2.215077 0.923087 0.397462 11 1 0 -1.377643 0.940251 -1.268342 12 6 0 -1.299281 -0.934285 -0.207862 13 1 0 -1.725369 -1.512755 0.623262 14 1 0 -1.057658 -1.523793 -1.102378 15 1 0 -0.143103 0.968418 1.520745 16 1 0 0.346175 -1.043493 1.502730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414483 3.9585902 2.4995844 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 142.5947093110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994682 -0.005355 -0.001578 -0.102838 Ang= -11.82 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) = 0.113279848773 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.004266031 -0.003797214 -0.001299223 2 1 -0.000715716 -0.000265342 -0.002043964 3 6 -0.026537758 -0.006796700 0.009132034 4 1 -0.001627949 0.000209374 -0.000393041 5 6 -0.002306435 0.011996051 0.001469659 6 1 -0.000397102 0.000082996 0.000516964 7 6 0.023231024 0.002336052 -0.009394306 8 1 0.000867232 0.000077644 0.000616479 9 6 -0.001275422 -0.008519590 0.001545235 10 1 -0.000332131 0.000538537 -0.000421431 11 1 0.001772337 -0.000190599 0.001268676 12 6 0.000913343 0.004026413 -0.000441316 13 1 0.002042769 0.000466668 0.000347451 14 1 0.000132804 0.001094372 0.001667099 15 1 0.000106138 0.000365808 -0.001477759 16 1 -0.000139164 -0.001624469 -0.001092557 ------------------------------------------------------------------- Cartesian Forces: Max 0.026537758 RMS 0.006082750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025210340 RMS 0.003235068 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08393 -0.00452 0.00186 0.01049 0.01171 Eigenvalues --- 0.01527 0.01741 0.02406 0.02698 0.02960 Eigenvalues --- 0.03373 0.03697 0.03989 0.04269 0.04413 Eigenvalues --- 0.04931 0.05477 0.05792 0.06227 0.06612 Eigenvalues --- 0.06911 0.07870 0.09745 0.10160 0.10315 Eigenvalues --- 0.10661 0.14583 0.16719 0.38502 0.38712 Eigenvalues --- 0.38749 0.38857 0.39307 0.39962 0.40494 Eigenvalues --- 0.41176 0.41666 0.42518 0.46793 0.52881 Eigenvalues --- 0.55938 0.75506 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D13 D10 1 0.57937 0.54047 0.20698 -0.18544 0.18040 D42 D16 R14 D7 A18 1 -0.14378 -0.13815 -0.13426 0.12981 -0.12566 RFO step: Lambda0=4.956941849D-06 Lambda=-4.56300162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07182767 RMS(Int)= 0.01568148 Iteration 2 RMS(Cart)= 0.01234105 RMS(Int)= 0.00169286 Iteration 3 RMS(Cart)= 0.00026257 RMS(Int)= 0.00166603 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00166603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08193 -0.00039 0.00000 0.00047 0.00047 2.08239 R2 2.65121 -0.00640 0.00000 -0.02125 -0.02080 2.63041 R3 2.62394 -0.00765 0.00000 -0.03242 -0.03130 2.59264 R4 2.08256 0.00088 0.00000 -0.00069 -0.00069 2.08187 R5 2.57460 0.02521 0.00000 0.07878 0.07809 2.65270 R6 2.07245 0.00023 0.00000 0.00107 0.00107 2.07352 R7 4.02658 0.00255 0.00000 -0.02147 -0.02105 4.00553 R8 2.07785 0.00078 0.00000 0.00394 0.00394 2.08179 R9 2.07894 0.00042 0.00000 -0.00196 -0.00196 2.07699 R10 3.92836 0.00318 0.00000 0.16769 0.16702 4.09538 R11 2.08233 0.00065 0.00000 0.00052 0.00052 2.08284 R12 2.07916 -0.00006 0.00000 -0.00508 -0.00508 2.07408 R13 2.07855 0.00001 0.00000 0.00048 0.00048 2.07903 R14 2.62761 -0.00642 0.00000 -0.04814 -0.04862 2.57899 R15 2.07607 0.00058 0.00000 0.00342 0.00342 2.07949 R16 2.07531 0.00087 0.00000 0.01004 0.01004 2.08535 A1 2.06254 0.00003 0.00000 -0.00323 -0.01137 2.05116 A2 2.08875 -0.00020 0.00000 0.00172 -0.00714 2.08161 A3 2.11377 0.00016 0.00000 -0.03630 -0.03997 2.07380 A4 2.06058 0.00054 0.00000 0.00396 0.00267 2.06325 A5 2.12143 -0.00371 0.00000 -0.03578 -0.03523 2.08620 A6 2.08236 0.00314 0.00000 0.02123 0.02042 2.10279 A7 2.10929 -0.00276 0.00000 -0.01012 -0.01136 2.09793 A8 1.69703 0.00548 0.00000 0.02064 0.01988 1.71691 A9 2.09931 0.00199 0.00000 -0.01688 -0.01768 2.08163 A10 1.78887 -0.00135 0.00000 -0.00610 -0.00582 1.78305 A11 2.01378 0.00004 0.00000 0.00005 -0.00090 2.01288 A12 1.54868 -0.00210 0.00000 0.05917 0.06011 1.60879 A13 2.09343 0.00105 0.00000 0.00323 0.00324 2.09667 A14 1.70772 0.00012 0.00000 -0.00914 -0.00789 1.69983 A15 2.12444 -0.00086 0.00000 -0.00119 -0.00148 2.12296 A16 1.79839 -0.00017 0.00000 0.00818 0.00838 1.80677 A17 1.99235 -0.00029 0.00000 -0.00799 -0.00797 1.98438 A18 1.56238 0.00013 0.00000 0.01625 0.01508 1.57746 A19 1.59042 -0.00150 0.00000 0.00299 0.00311 1.59352 A20 1.61113 0.00196 0.00000 -0.03762 -0.03616 1.57496 A21 1.89767 -0.00003 0.00000 -0.01665 -0.01925 1.87842 A22 2.02233 -0.00040 0.00000 0.01714 0.01669 2.03902 A23 2.08728 0.00098 0.00000 0.02122 0.02147 2.10876 A24 2.08385 -0.00079 0.00000 -0.01443 -0.01558 2.06827 A25 1.93704 -0.00038 0.00000 -0.01907 -0.01951 1.91753 A26 1.57777 0.00178 0.00000 0.02053 0.02229 1.60006 A27 1.53308 0.00025 0.00000 0.11037 0.11052 1.64360 A28 2.10400 -0.00176 0.00000 0.02327 0.02154 2.12554 A29 2.10462 0.00026 0.00000 -0.04947 -0.05004 2.05458 A30 2.00302 0.00097 0.00000 -0.01808 -0.02212 1.98090 D1 -0.05740 0.00048 0.00000 -0.18046 -0.17925 -0.23665 D2 2.87549 0.00071 0.00000 -0.23575 -0.23387 2.64162 D3 -2.99487 0.00059 0.00000 0.02942 0.02965 -2.96522 D4 -0.06198 0.00082 0.00000 -0.02587 -0.02496 -0.08695 D5 0.03076 0.00020 0.00000 0.31221 0.31161 0.34237 D6 -1.87617 -0.00092 0.00000 0.30911 0.30929 -1.56688 D7 2.78791 -0.00201 0.00000 0.23042 0.23076 3.01867 D8 2.96522 0.00011 0.00000 0.09855 0.09844 3.06366 D9 1.05828 -0.00100 0.00000 0.09546 0.09612 1.15440 D10 -0.56082 -0.00209 0.00000 0.01676 0.01760 -0.54323 D11 -2.98411 0.00073 0.00000 0.00732 0.00744 -2.97667 D12 -1.06403 0.00098 0.00000 0.01229 0.01347 -1.05055 D13 0.58202 0.00106 0.00000 0.02565 0.02617 0.60819 D14 -0.05376 0.00065 0.00000 -0.05076 -0.05070 -0.10446 D15 1.86632 0.00091 0.00000 -0.04579 -0.04467 1.82165 D16 -2.77082 0.00098 0.00000 -0.03243 -0.03197 -2.80279 D17 -0.79804 -0.00237 0.00000 -0.11387 -0.11609 -0.91413 D18 -2.94771 -0.00116 0.00000 -0.14407 -0.14478 -3.09249 D19 1.33240 -0.00206 0.00000 -0.12411 -0.12628 1.20613 D20 -2.96035 -0.00094 0.00000 -0.10848 -0.10917 -3.06952 D21 1.17316 0.00027 0.00000 -0.13868 -0.13786 1.03530 D22 -0.82991 -0.00063 0.00000 -0.11873 -0.11936 -0.94926 D23 1.30285 -0.00038 0.00000 -0.12196 -0.12244 1.18041 D24 -0.84683 0.00083 0.00000 -0.15216 -0.15113 -0.99795 D25 -2.84990 -0.00007 0.00000 -0.13220 -0.13262 -2.98252 D26 -3.12040 -0.00095 0.00000 0.00111 0.00057 -3.11983 D27 -1.09670 -0.00135 0.00000 0.01688 0.01613 -1.08057 D28 1.03552 -0.00138 0.00000 -0.01918 -0.01933 1.01619 D29 -0.96829 0.00018 0.00000 0.00381 0.00377 -0.96451 D30 1.05542 -0.00022 0.00000 0.01958 0.01933 1.07475 D31 -3.09555 -0.00026 0.00000 -0.01648 -0.01613 -3.11168 D32 1.03384 -0.00011 0.00000 0.00045 0.00035 1.03419 D33 3.05754 -0.00051 0.00000 0.01623 0.01591 3.07345 D34 -1.09343 -0.00054 0.00000 -0.01984 -0.01955 -1.11298 D35 -0.13839 -0.00184 0.00000 0.05870 0.05594 -0.08245 D36 1.66967 -0.00077 0.00000 0.08413 0.08221 1.75188 D37 -1.88995 -0.00202 0.00000 -0.04337 -0.04418 -1.93414 D38 -1.92728 -0.00042 0.00000 0.05587 0.05495 -1.87232 D39 -0.11921 0.00065 0.00000 0.08130 0.08122 -0.03799 D40 2.60434 -0.00060 0.00000 -0.04620 -0.04517 2.55917 D41 1.67464 0.00020 0.00000 -0.00633 -0.00784 1.66680 D42 -2.80048 0.00127 0.00000 0.01909 0.01842 -2.78206 D43 -0.07692 0.00002 0.00000 -0.10840 -0.10797 -0.18489 Item Value Threshold Converged? Maximum Force 0.025210 0.000450 NO RMS Force 0.003235 0.000300 NO Maximum Displacement 0.327747 0.001800 NO RMS Displacement 0.079620 0.001200 NO Predicted change in Energy=-2.935823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437312 0.830870 0.425349 2 1 0 -4.252182 0.766143 1.164336 3 6 0 -2.902482 2.089570 0.166189 4 1 0 -3.453146 2.973525 0.525473 5 6 0 -2.669860 -0.278306 0.174272 6 1 0 -3.040058 -1.276954 0.438166 7 6 0 -1.564282 2.201929 -0.242594 8 1 0 -1.086071 3.189862 -0.300116 9 6 0 -0.660847 1.302991 1.510231 10 1 0 0.346118 1.461715 1.103463 11 1 0 -1.073992 2.104858 2.140081 12 6 0 -1.172472 0.044386 1.639381 13 1 0 -0.613798 -0.844926 1.310850 14 1 0 -1.848708 -0.150055 2.489470 15 1 0 -1.090433 1.442320 -0.885472 16 1 0 -1.933774 -0.249782 -0.644855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101955 0.000000 3 C 1.391952 2.137627 0.000000 4 H 2.145052 2.432928 1.101678 0.000000 5 C 1.371967 2.138888 2.379289 3.363226 0.000000 6 H 2.144970 2.484112 3.380293 4.271398 1.097262 7 C 2.415407 3.356447 1.403747 2.180160 2.747298 8 H 3.408735 4.247739 2.174265 2.516236 3.842085 9 C 3.018050 3.647676 2.729484 3.399613 2.884688 10 H 3.895144 4.651009 3.438907 4.129655 3.603775 11 H 3.185691 3.584010 2.690698 3.003650 3.477164 12 C 2.687365 3.198627 3.057123 3.875838 2.119634 13 H 3.400681 3.981815 3.893531 4.822788 2.416663 14 H 2.783248 2.893455 3.394700 4.023463 2.459853 15 H 2.756802 3.828261 2.192816 3.149249 2.564800 16 H 2.138638 3.111317 2.658713 3.750716 1.101637 6 7 8 9 10 6 H 0.000000 7 C 3.839788 0.000000 8 H 4.931082 1.099093 0.000000 9 C 3.669617 2.167182 2.649236 0.000000 10 H 4.405579 2.451411 2.647204 1.097557 0.000000 11 H 4.265980 2.434532 2.670569 1.100177 1.872144 12 C 2.583939 2.889694 3.696367 1.364744 2.145261 13 H 2.614377 3.549638 4.370099 2.157664 2.506998 14 H 2.626226 3.616199 4.417968 2.116900 3.055500 15 H 3.598264 1.102193 1.842977 2.437899 2.453552 16 H 1.857924 2.511817 3.559297 2.945479 3.344211 11 12 13 14 15 11 H 0.000000 12 C 2.122721 0.000000 13 H 3.098488 1.100421 0.000000 14 H 2.409749 1.103519 1.843094 0.000000 15 H 3.097288 2.887184 3.206634 3.808000 0.000000 16 H 3.746922 2.425665 2.433375 3.137064 1.905867 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 1.135605 -0.841542 -0.340597 2 1 0 1.357873 -1.368465 -1.282539 3 6 0 1.340560 0.534893 -0.309719 4 1 0 1.918506 0.993914 -1.127626 5 6 0 0.249261 -1.398286 0.546377 6 1 0 0.015195 -2.469022 0.494200 7 6 0 0.565314 1.330771 0.548230 8 1 0 0.606510 2.426426 0.471755 9 6 0 -1.372069 0.836979 -0.288070 10 1 0 -1.876130 1.509197 0.418102 11 1 0 -1.069948 1.267822 -1.254241 12 6 0 -1.528165 -0.515850 -0.198545 13 1 0 -2.130083 -0.978401 0.598115 14 1 0 -1.519106 -1.096779 -1.136731 15 1 0 0.239456 0.967649 1.536556 16 1 0 0.114701 -0.934131 1.536356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4412152 3.8101023 2.5149732 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 142.5123202841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988117 0.011413 -0.010329 0.152930 Ang= 17.68 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) = 0.119204968828 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 0.002363790 -0.001388070 0.016360582 2 1 -0.008690855 -0.000939620 -0.008231098 3 6 0.031571316 0.015812372 -0.004000560 4 1 0.001611818 0.001022678 -0.002972092 5 6 -0.003597814 -0.013940763 -0.006973123 6 1 0.002542640 -0.001343504 0.002900978 7 6 -0.026234342 0.005262176 0.000473072 8 1 -0.000769782 -0.000665465 0.002850005 9 6 0.004051715 0.013237860 -0.003673088 10 1 -0.001136358 0.002590819 -0.003325225 11 1 0.003117351 0.002342794 -0.000438113 12 6 -0.000591161 -0.017248072 0.010914307 13 1 -0.000074570 0.001016236 -0.003049863 14 1 -0.005041621 -0.001748315 -0.004631279 15 1 0.000244125 0.001675304 0.003214254 16 1 0.000633748 -0.005686431 0.000581244 ------------------------------------------------------------------- Cartesian Forces: Max 0.031571316 RMS 0.008484830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024929331 RMS 0.005072925 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08436 -0.00157 0.00977 0.01126 0.01259 Eigenvalues --- 0.01547 0.01870 0.02410 0.02712 0.03022 Eigenvalues --- 0.03375 0.03755 0.04052 0.04300 0.04441 Eigenvalues --- 0.04939 0.05534 0.05838 0.06256 0.06623 Eigenvalues --- 0.06961 0.07948 0.09186 0.10134 0.10418 Eigenvalues --- 0.10833 0.15461 0.16756 0.38507 0.38712 Eigenvalues --- 0.38753 0.38860 0.39389 0.39986 0.40501 Eigenvalues --- 0.41217 0.41679 0.42523 0.46779 0.53049 Eigenvalues --- 0.58135 0.76390 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D13 D10 1 0.59220 0.53630 0.20102 -0.18246 0.17786 D7 D16 D42 R14 A18 1 0.15140 -0.14179 -0.14125 -0.13363 -0.12440 RFO step: Lambda0=2.714098771D-04 Lambda=-1.08922422D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10096095 RMS(Int)= 0.00534722 Iteration 2 RMS(Cart)= 0.00645451 RMS(Int)= 0.00177427 Iteration 3 RMS(Cart)= 0.00001241 RMS(Int)= 0.00177423 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08239 0.00096 0.00000 -0.00086 -0.00086 2.08153 R2 2.63041 0.02136 0.00000 0.01992 0.02124 2.65165 R3 2.59264 0.01387 0.00000 0.03928 0.03848 2.63112 R4 2.08187 -0.00095 0.00000 0.00030 0.00030 2.08217 R5 2.65270 -0.02493 0.00000 -0.05401 -0.05192 2.60078 R6 2.07352 0.00106 0.00000 0.00296 0.00296 2.07649 R7 4.00553 -0.00043 0.00000 -0.12075 -0.12054 3.88499 R8 2.08179 -0.00016 0.00000 0.00190 0.00190 2.08370 R9 2.07699 -0.00108 0.00000 -0.00212 -0.00212 2.07486 R10 4.09538 -0.00097 0.00000 -0.03338 -0.03435 4.06103 R11 2.08284 -0.00292 0.00000 -0.00503 -0.00503 2.07782 R12 2.07408 0.00056 0.00000 -0.00039 -0.00039 2.07369 R13 2.07903 0.00029 0.00000 -0.00042 -0.00042 2.07861 R14 2.57899 0.02222 0.00000 0.05605 0.05462 2.63361 R15 2.07949 0.00005 0.00000 -0.00023 -0.00023 2.07926 R16 2.08535 -0.00017 0.00000 -0.00325 -0.00325 2.08209 A1 2.05116 -0.00114 0.00000 0.00523 0.00418 2.05534 A2 2.08161 0.00014 0.00000 0.01015 0.00922 2.09083 A3 2.07380 0.00281 0.00000 0.02739 0.02290 2.09670 A4 2.06325 -0.00008 0.00000 0.00152 0.00013 2.06338 A5 2.08620 0.00481 0.00000 0.03472 0.03416 2.12036 A6 2.10279 -0.00420 0.00000 -0.01705 -0.01833 2.08445 A7 2.09793 0.00448 0.00000 0.01505 0.01659 2.11452 A8 1.71691 -0.00637 0.00000 -0.00843 -0.00962 1.70729 A9 2.08163 0.00002 0.00000 0.01380 0.01246 2.09409 A10 1.78305 0.00178 0.00000 0.00993 0.01070 1.79374 A11 2.01288 -0.00246 0.00000 -0.02895 -0.02901 1.98387 A12 1.60879 -0.00005 0.00000 -0.00184 -0.00173 1.60707 A13 2.09667 0.00013 0.00000 0.01056 0.01036 2.10702 A14 1.69983 -0.00064 0.00000 0.02124 0.01752 1.71734 A15 2.12296 0.00038 0.00000 -0.00621 -0.00555 2.11741 A16 1.80677 0.00033 0.00000 -0.00638 -0.00414 1.80263 A17 1.98438 0.00052 0.00000 0.01235 0.01147 1.99585 A18 1.57746 -0.00212 0.00000 -0.05871 -0.05841 1.51905 A19 1.59352 -0.00146 0.00000 -0.01546 -0.01120 1.58232 A20 1.57496 -0.00400 0.00000 -0.05034 -0.04878 1.52619 A21 1.87842 0.00380 0.00000 0.05608 0.04777 1.92619 A22 2.03902 -0.00172 0.00000 -0.01950 -0.02047 2.01855 A23 2.10876 0.00134 0.00000 0.01216 0.01201 2.12077 A24 2.06827 0.00081 0.00000 0.00850 0.01023 2.07851 A25 1.91753 -0.00068 0.00000 -0.00769 -0.01454 1.90299 A26 1.60006 -0.00272 0.00000 -0.01011 -0.00909 1.59097 A27 1.64360 -0.00106 0.00000 0.00452 0.00875 1.65235 A28 2.12554 0.00220 0.00000 -0.01722 -0.01552 2.11002 A29 2.05458 -0.00001 0.00000 0.00601 0.00546 2.06004 A30 1.98090 0.00005 0.00000 0.01997 0.01956 2.00045 D1 -0.23665 0.00350 0.00000 0.08458 0.08457 -0.15208 D2 2.64162 0.00506 0.00000 0.16180 0.16156 2.80318 D3 -2.96522 -0.00113 0.00000 -0.02715 -0.02671 -2.99193 D4 -0.08695 0.00042 0.00000 0.05008 0.05029 -0.03666 D5 0.34237 -0.00624 0.00000 -0.12185 -0.12189 0.22048 D6 -1.56688 -0.00576 0.00000 -0.13368 -0.13441 -1.70130 D7 3.01867 -0.00198 0.00000 -0.12964 -0.12938 2.88929 D8 3.06366 -0.00182 0.00000 -0.00923 -0.00946 3.05419 D9 1.15440 -0.00134 0.00000 -0.02106 -0.02199 1.13242 D10 -0.54323 0.00244 0.00000 -0.01702 -0.01696 -0.56018 D11 -2.97667 0.00091 0.00000 0.04345 0.04512 -2.93155 D12 -1.05055 0.00093 0.00000 0.05363 0.05582 -0.99473 D13 0.60819 -0.00192 0.00000 -0.00395 -0.00351 0.60467 D14 -0.10446 0.00318 0.00000 0.12553 0.12598 0.02152 D15 1.82165 0.00319 0.00000 0.13572 0.13668 1.95833 D16 -2.80279 0.00034 0.00000 0.07814 0.07735 -2.72544 D17 -0.91413 0.00459 0.00000 -0.11671 -0.11421 -1.02834 D18 -3.09249 0.00361 0.00000 -0.09088 -0.08930 3.10140 D19 1.20613 0.00388 0.00000 -0.11030 -0.10862 1.09751 D20 -3.06952 0.00149 0.00000 -0.13300 -0.13196 3.08170 D21 1.03530 0.00051 0.00000 -0.10718 -0.10705 0.92826 D22 -0.94926 0.00077 0.00000 -0.12660 -0.12637 -1.07563 D23 1.18041 0.00378 0.00000 -0.10409 -0.10307 1.07734 D24 -0.99795 0.00280 0.00000 -0.07826 -0.07815 -1.07611 D25 -2.98252 0.00307 0.00000 -0.09768 -0.09748 -3.08000 D26 -3.11983 0.00048 0.00000 -0.17675 -0.17599 2.98736 D27 -1.08057 -0.00137 0.00000 -0.19789 -0.19677 -1.27734 D28 1.01619 -0.00128 0.00000 -0.19683 -0.19621 0.81998 D29 -0.96451 0.00048 0.00000 -0.15946 -0.15951 -1.12402 D30 1.07475 -0.00137 0.00000 -0.18060 -0.18028 0.89446 D31 -3.11168 -0.00128 0.00000 -0.17954 -0.17972 2.99179 D32 1.03419 0.00049 0.00000 -0.16312 -0.16271 0.87147 D33 3.07345 -0.00137 0.00000 -0.18426 -0.18349 2.88996 D34 -1.11298 -0.00127 0.00000 -0.18320 -0.18292 -1.29590 D35 -0.08245 0.00386 0.00000 0.19154 0.19454 0.11209 D36 1.75188 0.00103 0.00000 0.16344 0.16442 1.91630 D37 -1.93414 0.00563 0.00000 0.18774 0.19029 -1.74385 D38 -1.87232 0.00248 0.00000 0.16707 0.16923 -1.70309 D39 -0.03799 -0.00035 0.00000 0.13897 0.13911 0.10111 D40 2.55917 0.00424 0.00000 0.16327 0.16499 2.72416 D41 1.66680 0.00166 0.00000 0.16820 0.16874 1.83554 D42 -2.78206 -0.00117 0.00000 0.14010 0.13862 -2.64344 D43 -0.18489 0.00343 0.00000 0.16441 0.16450 -0.02040 Item Value Threshold Converged? Maximum Force 0.024929 0.000450 NO RMS Force 0.005073 0.000300 NO Maximum Displacement 0.356209 0.001800 NO RMS Displacement 0.100117 0.001200 NO Predicted change in Energy=-7.575099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416219 0.808817 0.425735 2 1 0 -4.326782 0.723429 1.039648 3 6 0 -2.895909 2.092860 0.203331 4 1 0 -3.494603 2.960437 0.524145 5 6 0 -2.624404 -0.314487 0.202569 6 1 0 -2.985915 -1.322686 0.448064 7 6 0 -1.592086 2.281075 -0.195092 8 1 0 -1.138778 3.280936 -0.177015 9 6 0 -0.617839 1.267774 1.430422 10 1 0 0.348010 1.342693 0.914966 11 1 0 -0.888041 2.126321 2.062712 12 6 0 -1.223878 0.035181 1.666388 13 1 0 -0.705048 -0.904785 1.425699 14 1 0 -1.943085 -0.037468 2.497905 15 1 0 -1.090568 1.567908 -0.865054 16 1 0 -1.858156 -0.299858 -0.590196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101501 0.000000 3 C 1.403194 2.149921 0.000000 4 H 2.155295 2.441816 1.101837 0.000000 5 C 1.392331 2.162420 2.422609 3.403789 0.000000 6 H 2.174618 2.516840 3.425486 4.313895 1.098829 7 C 2.424961 3.380740 1.376271 2.144390 2.821481 8 H 3.414883 4.264326 2.154925 2.478762 3.908738 9 C 3.008483 3.768988 2.715902 3.458644 2.835045 10 H 3.833249 4.717278 3.404731 4.187543 3.476924 11 H 3.287430 3.852233 2.736777 3.139603 3.525994 12 C 2.635164 3.239521 3.028245 3.875310 2.055847 13 H 3.359585 3.989621 3.908956 4.851222 2.351261 14 H 2.679591 2.896116 3.272803 3.910290 2.410291 15 H 2.766046 3.848911 2.162471 3.106187 2.652523 16 H 2.165373 3.130116 2.726118 3.814346 1.102645 6 7 8 9 10 6 H 0.000000 7 C 3.917078 0.000000 8 H 4.999598 1.097970 0.000000 9 C 3.644626 2.149007 2.628317 0.000000 10 H 4.293868 2.424203 2.675771 1.097348 0.000000 11 H 4.347852 2.370086 2.532268 1.099956 1.859897 12 C 2.536314 2.940191 3.733671 1.393646 2.178315 13 H 2.516499 3.682866 4.503008 2.174315 2.533957 14 H 2.634603 3.570864 4.337500 2.144634 3.107999 15 H 3.697588 1.099534 1.846669 2.362787 2.299717 16 H 1.842825 2.624522 3.675638 2.842315 3.135387 11 12 13 14 15 11 H 0.000000 12 C 2.154699 0.000000 13 H 3.102722 1.100297 0.000000 14 H 2.446322 1.101797 1.853268 0.000000 15 H 2.987416 2.962300 3.392696 3.822761 0.000000 16 H 3.723626 2.367853 2.399881 3.100392 2.037961 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 0.829204 -1.141772 -0.290540 2 1 0 1.019732 -1.806374 -1.148041 3 6 0 1.433135 0.124782 -0.298397 4 1 0 2.179752 0.341204 -1.079274 5 6 0 -0.242407 -1.399862 0.560121 6 1 0 -0.779859 -2.357561 0.522932 7 6 0 0.964427 1.149573 0.491692 8 1 0 1.311311 2.179933 0.338169 9 6 0 -1.060588 1.198207 -0.226068 10 1 0 -1.339544 1.899407 0.570596 11 1 0 -0.670903 1.655050 -1.147666 12 6 0 -1.587354 -0.090959 -0.279162 13 1 0 -2.371019 -0.410464 0.424001 14 1 0 -1.611295 -0.600720 -1.255649 15 1 0 0.545656 0.956103 1.489778 16 1 0 -0.302336 -0.896394 1.539281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706721 3.9076254 2.4943329 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 142.4669937408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988836 0.003478 0.009802 0.148643 Ang= 17.14 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) = 0.113752633308 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009663074 0.003006242 0.003059635 2 1 -0.003214486 -0.001190682 -0.005860597 3 6 -0.010403743 -0.006489043 0.004773813 4 1 -0.000366147 -0.000001272 0.000536658 5 6 -0.001114948 0.005831842 0.001546912 6 1 -0.000845236 0.001264849 0.002713810 7 6 0.007862105 -0.003665472 -0.001540561 8 1 -0.000359783 0.000424906 0.000771735 9 6 -0.006494058 -0.001420880 -0.001264978 10 1 0.000364892 -0.001696729 0.000401337 11 1 0.001929481 -0.000436582 0.001246120 12 6 0.002303083 0.005324829 -0.002345562 13 1 0.001454211 0.001021049 -0.000923452 14 1 -0.000342292 -0.001018591 -0.000487877 15 1 0.000554162 0.000025348 -0.001571380 16 1 -0.000990315 -0.000979814 -0.001055612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010403743 RMS 0.003422068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008352169 RMS 0.001831576 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08576 0.00155 0.00999 0.01162 0.01235 Eigenvalues --- 0.01550 0.01868 0.02407 0.02726 0.03034 Eigenvalues --- 0.03364 0.03761 0.04078 0.04301 0.04428 Eigenvalues --- 0.04902 0.05553 0.05848 0.06265 0.06604 Eigenvalues --- 0.06980 0.07967 0.09563 0.10312 0.10550 Eigenvalues --- 0.10858 0.16014 0.16816 0.38512 0.38712 Eigenvalues --- 0.38756 0.38863 0.39446 0.40006 0.40517 Eigenvalues --- 0.41226 0.41684 0.42524 0.46818 0.53202 Eigenvalues --- 0.58909 0.77222 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D13 D10 1 -0.58581 -0.54557 -0.19120 0.18365 -0.17495 D42 D16 D7 R14 A18 1 0.15008 0.14588 -0.14129 0.13625 0.11529 RFO step: Lambda0=1.760463020D-04 Lambda=-3.37302794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04673068 RMS(Int)= 0.00194492 Iteration 2 RMS(Cart)= 0.00181065 RMS(Int)= 0.00039100 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00039099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08153 -0.00052 0.00000 0.00036 0.00036 2.08189 R2 2.65165 -0.00835 0.00000 -0.01007 -0.00987 2.64178 R3 2.63112 -0.00590 0.00000 -0.02044 -0.02051 2.61062 R4 2.08217 0.00035 0.00000 0.00011 0.00011 2.08228 R5 2.60078 0.00736 0.00000 0.01055 0.01082 2.61159 R6 2.07649 -0.00028 0.00000 0.00004 0.00004 2.07653 R7 3.88499 -0.00176 0.00000 0.09781 0.09779 3.98278 R8 2.08370 0.00006 0.00000 -0.00246 -0.00246 2.08124 R9 2.07486 0.00025 0.00000 0.00154 0.00154 2.07641 R10 4.06103 -0.00227 0.00000 -0.02880 -0.02890 4.03213 R11 2.07782 0.00119 0.00000 0.00199 0.00199 2.07981 R12 2.07369 0.00002 0.00000 0.00431 0.00431 2.07799 R13 2.07861 -0.00010 0.00000 -0.00070 -0.00070 2.07791 R14 2.63361 -0.00690 0.00000 -0.02112 -0.02132 2.61229 R15 2.07926 0.00002 0.00000 0.00019 0.00019 2.07945 R16 2.08209 -0.00008 0.00000 -0.00306 -0.00306 2.07903 A1 2.05534 0.00072 0.00000 0.01192 0.01033 2.06567 A2 2.09083 -0.00025 0.00000 0.00010 -0.00167 2.08916 A3 2.09670 0.00004 0.00000 0.01563 0.01414 2.11083 A4 2.06338 0.00053 0.00000 0.00283 0.00254 2.06592 A5 2.12036 -0.00214 0.00000 -0.00593 -0.00548 2.11487 A6 2.08445 0.00167 0.00000 0.00469 0.00450 2.08895 A7 2.11452 -0.00161 0.00000 -0.01552 -0.01546 2.09906 A8 1.70729 0.00256 0.00000 0.01705 0.01671 1.72400 A9 2.09409 0.00044 0.00000 0.01660 0.01657 2.11065 A10 1.79374 -0.00063 0.00000 -0.01312 -0.01301 1.78073 A11 1.98387 0.00079 0.00000 0.01640 0.01572 1.99959 A12 1.60707 -0.00111 0.00000 -0.04343 -0.04319 1.56388 A13 2.10702 -0.00029 0.00000 -0.01213 -0.01218 2.09484 A14 1.71734 0.00087 0.00000 0.01966 0.01998 1.73732 A15 2.11741 -0.00002 0.00000 0.00144 0.00112 2.11853 A16 1.80263 -0.00070 0.00000 -0.02524 -0.02518 1.77745 A17 1.99585 0.00006 0.00000 0.00564 0.00583 2.00168 A18 1.51905 0.00047 0.00000 0.02005 0.01970 1.53875 A19 1.58232 0.00071 0.00000 0.00189 0.00207 1.58439 A20 1.52619 0.00202 0.00000 0.03540 0.03543 1.56162 A21 1.92619 -0.00137 0.00000 -0.00411 -0.00493 1.92126 A22 2.01855 0.00026 0.00000 -0.00370 -0.00399 2.01456 A23 2.12077 -0.00085 0.00000 -0.02379 -0.02390 2.09687 A24 2.07851 0.00016 0.00000 0.01564 0.01554 2.09405 A25 1.90299 0.00041 0.00000 0.00915 0.00868 1.91166 A26 1.59097 0.00081 0.00000 -0.02092 -0.02072 1.57025 A27 1.65235 -0.00119 0.00000 -0.04392 -0.04350 1.60884 A28 2.11002 -0.00141 0.00000 -0.01086 -0.01101 2.09901 A29 2.06004 0.00105 0.00000 0.02742 0.02718 2.08722 A30 2.00045 0.00034 0.00000 0.01008 0.00901 2.00946 D1 -0.15208 0.00180 0.00000 0.12587 0.12631 -0.02577 D2 2.80318 0.00234 0.00000 0.13616 0.13664 2.93982 D3 -2.99193 0.00000 0.00000 0.02522 0.02521 -2.96672 D4 -0.03666 0.00055 0.00000 0.03550 0.03553 -0.00113 D5 0.22048 -0.00233 0.00000 -0.17888 -0.17883 0.04165 D6 -1.70130 -0.00275 0.00000 -0.16893 -0.16867 -1.86997 D7 2.88929 -0.00307 0.00000 -0.13164 -0.13134 2.75795 D8 3.05419 -0.00033 0.00000 -0.07407 -0.07426 2.97993 D9 1.13242 -0.00074 0.00000 -0.06412 -0.06410 1.06831 D10 -0.56018 -0.00107 0.00000 -0.02682 -0.02677 -0.58695 D11 -2.93155 -0.00022 0.00000 -0.01060 -0.01059 -2.94214 D12 -0.99473 -0.00059 0.00000 -0.03259 -0.03239 -1.02712 D13 0.60467 0.00050 0.00000 0.00340 0.00352 0.60819 D14 0.02152 0.00020 0.00000 -0.00040 -0.00035 0.02117 D15 1.95833 -0.00017 0.00000 -0.02240 -0.02215 1.93618 D16 -2.72544 0.00092 0.00000 0.01359 0.01375 -2.71169 D17 -1.02834 -0.00084 0.00000 0.05117 0.05125 -0.97709 D18 3.10140 0.00024 0.00000 0.06960 0.06991 -3.11188 D19 1.09751 -0.00011 0.00000 0.06419 0.06402 1.16153 D20 3.08170 0.00015 0.00000 0.06578 0.06601 -3.13547 D21 0.92826 0.00123 0.00000 0.08421 0.08466 1.01292 D22 -1.07563 0.00088 0.00000 0.07880 0.07878 -0.99686 D23 1.07734 -0.00028 0.00000 0.06229 0.06211 1.13945 D24 -1.07611 0.00080 0.00000 0.08072 0.08076 -0.99534 D25 -3.08000 0.00046 0.00000 0.07530 0.07488 -3.00512 D26 2.98736 -0.00066 0.00000 -0.00499 -0.00486 2.98249 D27 -1.27734 -0.00045 0.00000 -0.00908 -0.00887 -1.28621 D28 0.81998 0.00031 0.00000 0.02140 0.02168 0.84166 D29 -1.12402 -0.00088 0.00000 -0.01911 -0.01910 -1.14312 D30 0.89446 -0.00067 0.00000 -0.02320 -0.02311 0.87136 D31 2.99179 0.00010 0.00000 0.00728 0.00744 2.99923 D32 0.87147 -0.00074 0.00000 -0.00985 -0.01008 0.86140 D33 2.88996 -0.00053 0.00000 -0.01394 -0.01408 2.87588 D34 -1.29590 0.00024 0.00000 0.01654 0.01647 -1.27943 D35 0.11209 -0.00145 0.00000 -0.03607 -0.03608 0.07602 D36 1.91630 -0.00084 0.00000 -0.06158 -0.06168 1.85462 D37 -1.74385 -0.00078 0.00000 -0.00154 -0.00137 -1.74521 D38 -1.70309 -0.00091 0.00000 -0.02278 -0.02274 -1.72583 D39 0.10111 -0.00030 0.00000 -0.04830 -0.04834 0.05277 D40 2.72416 -0.00024 0.00000 0.01175 0.01197 2.73612 D41 1.83554 0.00028 0.00000 0.01227 0.01222 1.84776 D42 -2.64344 0.00088 0.00000 -0.01324 -0.01338 -2.65682 D43 -0.02040 0.00094 0.00000 0.04681 0.04693 0.02653 Item Value Threshold Converged? Maximum Force 0.008352 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.260427 0.001800 NO RMS Displacement 0.046725 0.001200 NO Predicted change in Energy=-1.943126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.432197 0.810529 0.408012 2 1 0 -4.412885 0.720465 0.901836 3 6 0 -2.901910 2.089256 0.213154 4 1 0 -3.496625 2.957873 0.538716 5 6 0 -2.657879 -0.316828 0.213123 6 1 0 -3.033200 -1.305139 0.512875 7 6 0 -1.588566 2.266990 -0.178570 8 1 0 -1.135594 3.267523 -0.145666 9 6 0 -0.601258 1.286010 1.438721 10 1 0 0.361606 1.354205 0.912011 11 1 0 -0.844264 2.137711 2.090361 12 6 0 -1.180159 0.052167 1.669883 13 1 0 -0.658013 -0.869809 1.372892 14 1 0 -1.901996 -0.063755 2.492014 15 1 0 -1.093869 1.560687 -0.862458 16 1 0 -1.876493 -0.339737 -0.562678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101691 0.000000 3 C 1.397969 2.151957 0.000000 4 H 2.152283 2.444869 1.101895 0.000000 5 C 1.381479 2.151825 2.418427 3.396052 0.000000 6 H 2.155515 2.481511 3.410130 4.288205 1.098852 7 C 2.421639 3.396439 1.381995 2.152327 2.823645 8 H 3.408484 4.280818 2.153355 2.477645 3.910710 9 C 3.050026 3.890577 2.727676 3.462410 2.881123 10 H 3.865558 4.816378 3.417489 4.194883 3.521091 11 H 3.359927 4.019482 2.785706 3.180454 3.583014 12 C 2.690559 3.389254 3.039115 3.884415 2.107597 13 H 3.383877 4.104867 3.890518 4.837842 2.377040 14 H 2.729277 3.073798 3.290666 3.935537 2.414281 15 H 2.764889 3.851568 2.169180 3.112661 2.669843 16 H 2.164617 3.114822 2.748345 3.835639 1.101343 6 7 8 9 10 6 H 0.000000 7 C 3.914737 0.000000 8 H 4.994379 1.098787 0.000000 9 C 3.672273 2.133712 2.592719 0.000000 10 H 4.330835 2.413651 2.649731 1.099627 0.000000 11 H 4.374143 2.391390 2.522136 1.099583 1.859170 12 C 2.571908 2.913592 3.692793 1.382364 2.155623 13 H 2.563329 3.621115 4.433015 2.157571 2.489633 14 H 2.595699 3.558459 4.317655 2.150165 3.103371 15 H 3.723641 1.100587 1.851708 2.369291 2.304296 16 H 1.851159 2.650559 3.706097 2.876608 3.170683 11 12 13 14 15 11 H 0.000000 12 C 2.153862 0.000000 13 H 3.097520 1.100400 0.000000 14 H 2.475192 1.100175 1.857324 0.000000 15 H 3.019007 2.948870 3.330777 3.813708 0.000000 16 H 3.773839 2.371244 2.347787 3.067240 2.077011 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 1.199027 -0.785315 -0.280887 2 1 0 1.723958 -1.357477 -1.062424 3 6 0 1.301869 0.608779 -0.296529 4 1 0 1.923896 1.079170 -1.074980 5 6 0 0.280622 -1.420727 0.532296 6 1 0 0.101747 -2.499890 0.427952 7 6 0 0.489221 1.394994 0.498065 8 1 0 0.450095 2.481536 0.339235 9 6 0 -1.419729 0.777368 -0.228004 10 1 0 -1.921984 1.325934 0.581932 11 1 0 -1.243988 1.351772 -1.149013 12 6 0 -1.485316 -0.602589 -0.276456 13 1 0 -2.080671 -1.155900 0.465352 14 1 0 -1.335767 -1.120199 -1.235676 15 1 0 0.175351 1.065300 1.500103 16 1 0 0.013199 -1.005306 1.516606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789254 3.8585967 2.4599301 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 142.2339060361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984444 -0.004267 0.001492 -0.175641 Ang= -20.24 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) = 0.111820805017 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301662 0.000328999 0.001248630 2 1 -0.000614075 -0.000090596 -0.001129398 3 6 0.001231683 0.000594702 -0.000037433 4 1 0.000186321 -0.000007607 0.000171448 5 6 -0.000499515 -0.000728296 -0.001165548 6 1 0.000052342 0.000230705 0.000736501 7 6 -0.001049631 -0.000060996 -0.000372003 8 1 -0.000014504 -0.000050372 0.000078164 9 6 -0.000425603 0.000435856 0.000312719 10 1 -0.000043632 0.000079455 -0.000046883 11 1 0.000124245 0.000078472 -0.000056476 12 6 0.000952984 -0.000146589 0.000844204 13 1 -0.000020449 0.000204304 -0.000533028 14 1 -0.000114454 -0.000386101 -0.000206452 15 1 -0.000013629 -0.000023819 0.000125570 16 1 -0.000053747 -0.000458117 0.000029985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248630 RMS 0.000505236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020230 RMS 0.000227022 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 22 23 24 25 28 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09021 0.00188 0.01021 0.01109 0.01225 Eigenvalues --- 0.01529 0.01841 0.02379 0.02700 0.03035 Eigenvalues --- 0.03363 0.03747 0.04090 0.04311 0.04419 Eigenvalues --- 0.04923 0.05543 0.05853 0.06262 0.06610 Eigenvalues --- 0.06981 0.07902 0.09758 0.10326 0.10420 Eigenvalues --- 0.10775 0.15719 0.16822 0.38512 0.38712 Eigenvalues --- 0.38756 0.38863 0.39459 0.40006 0.40542 Eigenvalues --- 0.41243 0.41685 0.42518 0.46790 0.53620 Eigenvalues --- 0.58953 0.77130 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D13 D10 1 0.57595 0.55806 0.19228 -0.17981 0.17669 D42 D16 R14 D7 A18 1 -0.15119 -0.14548 -0.14226 0.14032 -0.11641 RFO step: Lambda0=4.660927418D-06 Lambda=-2.86724407D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02852900 RMS(Int)= 0.00042001 Iteration 2 RMS(Cart)= 0.00051157 RMS(Int)= 0.00013680 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08189 0.00005 0.00000 -0.00003 -0.00003 2.08186 R2 2.64178 0.00056 0.00000 -0.00204 -0.00194 2.63983 R3 2.61062 0.00060 0.00000 0.00234 0.00241 2.61302 R4 2.08228 -0.00006 0.00000 -0.00022 -0.00022 2.08206 R5 2.61159 -0.00102 0.00000 0.00097 0.00100 2.61259 R6 2.07653 -0.00002 0.00000 -0.00050 -0.00050 2.07603 R7 3.98278 0.00051 0.00000 0.02543 0.02537 4.00816 R8 2.08124 -0.00005 0.00000 -0.00136 -0.00136 2.07988 R9 2.07641 -0.00005 0.00000 0.00037 0.00037 2.07678 R10 4.03213 0.00007 0.00000 -0.03981 -0.03982 3.99231 R11 2.07981 -0.00007 0.00000 0.00063 0.00063 2.08043 R12 2.07799 -0.00001 0.00000 0.00115 0.00115 2.07914 R13 2.07791 0.00000 0.00000 0.00020 0.00020 2.07811 R14 2.61229 0.00034 0.00000 0.00261 0.00252 2.61481 R15 2.07945 -0.00004 0.00000 -0.00063 -0.00063 2.07883 R16 2.07903 -0.00004 0.00000 -0.00112 -0.00112 2.07792 A1 2.06567 0.00006 0.00000 0.00228 0.00218 2.06785 A2 2.08916 0.00008 0.00000 -0.00019 -0.00027 2.08889 A3 2.11083 -0.00007 0.00000 0.00178 0.00173 2.11256 A4 2.06592 -0.00002 0.00000 0.00123 0.00124 2.06716 A5 2.11487 0.00021 0.00000 0.00043 0.00040 2.11527 A6 2.08895 -0.00018 0.00000 -0.00160 -0.00159 2.08736 A7 2.09906 0.00010 0.00000 -0.00423 -0.00421 2.09485 A8 1.72400 -0.00014 0.00000 0.00610 0.00582 1.72982 A9 2.11065 0.00003 0.00000 0.00462 0.00465 2.11530 A10 1.78073 -0.00009 0.00000 -0.00856 -0.00835 1.77238 A11 1.99959 0.00000 0.00000 0.00512 0.00502 2.00462 A12 1.56388 -0.00010 0.00000 -0.01109 -0.01109 1.55279 A13 2.09484 -0.00006 0.00000 -0.00159 -0.00157 2.09328 A14 1.73732 0.00007 0.00000 0.00076 0.00057 1.73789 A15 2.11853 0.00005 0.00000 -0.00408 -0.00415 2.11438 A16 1.77745 -0.00010 0.00000 -0.00559 -0.00543 1.77202 A17 2.00168 0.00003 0.00000 0.00151 0.00150 2.00319 A18 1.53875 -0.00004 0.00000 0.01585 0.01586 1.55461 A19 1.58439 -0.00008 0.00000 -0.00813 -0.00791 1.57649 A20 1.56162 -0.00003 0.00000 0.02328 0.02354 1.58516 A21 1.92126 0.00006 0.00000 0.00042 -0.00023 1.92103 A22 2.01456 -0.00007 0.00000 -0.00437 -0.00439 2.01017 A23 2.09687 -0.00004 0.00000 -0.00269 -0.00267 2.09420 A24 2.09405 0.00013 0.00000 0.00050 0.00042 2.09447 A25 1.91166 -0.00003 0.00000 0.00474 0.00409 1.91575 A26 1.57025 -0.00016 0.00000 -0.00023 0.00008 1.57034 A27 1.60884 -0.00011 0.00000 -0.01861 -0.01836 1.59049 A28 2.09901 0.00007 0.00000 -0.00303 -0.00303 2.09598 A29 2.08722 0.00007 0.00000 0.00530 0.00536 2.09257 A30 2.00946 -0.00001 0.00000 0.00384 0.00375 2.01321 D1 -0.02577 0.00038 0.00000 0.02161 0.02162 -0.00416 D2 2.93982 0.00045 0.00000 0.02186 0.02178 2.96160 D3 -2.96672 0.00003 0.00000 -0.00024 -0.00016 -2.96689 D4 -0.00113 0.00009 0.00000 0.00000 0.00000 -0.00113 D5 0.04165 -0.00068 0.00000 -0.05211 -0.05216 -0.01050 D6 -1.86997 -0.00051 0.00000 -0.04425 -0.04435 -1.91432 D7 2.75795 -0.00031 0.00000 -0.03582 -0.03576 2.72220 D8 2.97993 -0.00032 0.00000 -0.02968 -0.02983 2.95010 D9 1.06831 -0.00016 0.00000 -0.02182 -0.02203 1.04628 D10 -0.58695 0.00005 0.00000 -0.01339 -0.01344 -0.60039 D11 -2.94214 -0.00001 0.00000 -0.00813 -0.00802 -2.95016 D12 -1.02712 -0.00011 0.00000 -0.01503 -0.01484 -1.04196 D13 0.60819 -0.00011 0.00000 0.00345 0.00348 0.61168 D14 0.02117 0.00006 0.00000 -0.00760 -0.00757 0.01360 D15 1.93618 -0.00003 0.00000 -0.01450 -0.01439 1.92179 D16 -2.71169 -0.00003 0.00000 0.00398 0.00393 -2.70776 D17 -0.97709 0.00028 0.00000 0.05528 0.05526 -0.92183 D18 -3.11188 0.00027 0.00000 0.05761 0.05759 -3.05429 D19 1.16153 0.00029 0.00000 0.05410 0.05408 1.21561 D20 -3.13547 0.00025 0.00000 0.06043 0.06044 -3.07503 D21 1.01292 0.00024 0.00000 0.06276 0.06278 1.07570 D22 -0.99686 0.00026 0.00000 0.05925 0.05926 -0.93759 D23 1.13945 0.00028 0.00000 0.05854 0.05849 1.19794 D24 -0.99534 0.00028 0.00000 0.06086 0.06082 -0.93452 D25 -3.00512 0.00030 0.00000 0.05735 0.05731 -2.94781 D26 2.98249 0.00007 0.00000 0.04247 0.04247 3.02497 D27 -1.28621 0.00000 0.00000 0.03838 0.03831 -1.24790 D28 0.84166 0.00014 0.00000 0.04891 0.04892 0.89058 D29 -1.14312 0.00001 0.00000 0.03912 0.03915 -1.10397 D30 0.87136 -0.00007 0.00000 0.03503 0.03499 0.90634 D31 2.99923 0.00007 0.00000 0.04556 0.04559 3.04483 D32 0.86140 0.00003 0.00000 0.04375 0.04375 0.90515 D33 2.87588 -0.00005 0.00000 0.03966 0.03959 2.91547 D34 -1.27943 0.00009 0.00000 0.05019 0.05020 -1.22924 D35 0.07602 -0.00003 0.00000 -0.05821 -0.05829 0.01773 D36 1.85462 -0.00022 0.00000 -0.05680 -0.05693 1.79769 D37 -1.74521 0.00010 0.00000 -0.04071 -0.04067 -1.78588 D38 -1.72583 0.00006 0.00000 -0.04684 -0.04680 -1.77263 D39 0.05277 -0.00013 0.00000 -0.04543 -0.04544 0.00733 D40 2.73612 0.00018 0.00000 -0.02934 -0.02918 2.70694 D41 1.84776 0.00003 0.00000 -0.02849 -0.02861 1.81915 D42 -2.65682 -0.00015 0.00000 -0.02708 -0.02725 -2.68406 D43 0.02653 0.00016 0.00000 -0.01099 -0.01099 0.01554 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.099668 0.001800 NO RMS Displacement 0.028513 0.001200 NO Predicted change in Energy=-1.516868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.438255 0.817823 0.408173 2 1 0 -4.431010 0.738221 0.879113 3 6 0 -2.894269 2.089388 0.211595 4 1 0 -3.480234 2.965934 0.531333 5 6 0 -2.676115 -0.320560 0.220472 6 1 0 -3.056676 -1.297280 0.549239 7 6 0 -1.577112 2.252784 -0.175410 8 1 0 -1.117911 3.250915 -0.150298 9 6 0 -0.613675 1.303789 1.447688 10 1 0 0.356373 1.403139 0.938123 11 1 0 -0.879792 2.137464 2.113636 12 6 0 -1.159899 0.049765 1.656681 13 1 0 -0.622304 -0.849062 1.320150 14 1 0 -1.871219 -0.107877 2.480246 15 1 0 -1.091434 1.538575 -0.858084 16 1 0 -1.899767 -0.364872 -0.558433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101673 0.000000 3 C 1.396940 2.152396 0.000000 4 H 2.152049 2.446965 1.101781 0.000000 5 C 1.382753 2.152785 2.419818 3.397688 0.000000 6 H 2.153871 2.478078 3.407330 4.284240 1.098588 7 C 2.421474 3.398625 1.382524 2.151730 2.826062 8 H 3.408200 4.283684 2.153035 2.475157 3.914193 9 C 3.048772 3.900666 2.710387 3.437963 2.897970 10 H 3.875906 4.833698 3.400801 4.162614 3.561200 11 H 3.346012 4.011619 2.770955 3.154734 3.585070 12 C 2.709168 3.432019 3.042429 3.892866 2.121025 13 H 3.397026 4.149725 3.876235 4.831582 2.388879 14 H 2.757900 3.135608 3.319846 3.979385 2.408250 15 H 2.762329 3.848531 2.167446 3.110337 2.670371 16 H 2.167957 3.112963 2.757783 3.844442 1.100624 6 7 8 9 10 6 H 0.000000 7 C 3.913716 0.000000 8 H 4.993419 1.098982 0.000000 9 C 3.679813 2.112640 2.568874 0.000000 10 H 4.369485 2.387512 2.602393 1.100236 0.000000 11 H 4.357021 2.395681 2.534141 1.099690 1.857193 12 C 2.576571 2.895499 3.676180 1.383697 2.155696 13 H 2.592561 3.573486 4.383794 2.156643 2.485188 14 H 2.559058 3.565351 4.332288 2.154158 3.102173 15 H 3.726232 1.100918 1.853043 2.366425 2.311028 16 H 1.853310 2.665132 3.721799 2.909121 3.233529 11 12 13 14 15 11 H 0.000000 12 C 2.155402 0.000000 13 H 3.100848 1.100068 0.000000 14 H 2.481711 1.099585 1.858754 0.000000 15 H 3.038845 2.923232 3.265823 3.803067 0.000000 16 H 3.800261 2.371931 2.322805 3.049661 2.089570 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 1.270360 -0.673384 -0.285772 2 1 0 1.867477 -1.186828 -1.056168 3 6 0 1.238993 0.723201 -0.288311 4 1 0 1.816011 1.259595 -1.058541 5 6 0 0.413831 -1.404356 0.516752 6 1 0 0.323496 -2.490430 0.378270 7 6 0 0.351045 1.420999 0.509186 8 1 0 0.215527 2.501799 0.363353 9 6 0 -1.470347 0.661488 -0.245083 10 1 0 -2.025055 1.190489 0.544204 11 1 0 -1.336182 1.224454 -1.180169 12 6 0 -1.438250 -0.721761 -0.259526 13 1 0 -1.972493 -1.293951 0.513347 14 1 0 -1.263850 -1.256082 -1.204605 15 1 0 0.070941 1.051518 1.507707 16 1 0 0.110334 -1.037681 1.509128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788941 3.8616958 2.4571567 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 142.2242716342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999046 -0.002233 0.000485 -0.043618 Ang= -5.01 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) = 0.111662552912 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 0.000586165 -0.000067784 -0.000140027 2 1 -0.000085833 -0.000013745 -0.000148445 3 6 -0.000618569 0.000041327 0.000101765 4 1 -0.000030442 0.000004487 0.000091515 5 6 0.000457932 0.000504518 0.001130209 6 1 -0.000094965 -0.000115902 -0.000090309 7 6 0.000488117 -0.000316732 0.000265869 8 1 -0.000012253 0.000001861 -0.000128805 9 6 -0.000182463 0.000421912 -0.000488635 10 1 0.000206849 -0.000193272 0.000158486 11 1 -0.000076385 -0.000063258 0.000176896 12 6 -0.000787946 -0.000030877 -0.000856444 13 1 0.000108609 0.000057062 0.000047025 14 1 0.000094598 -0.000159161 0.000049616 15 1 0.000036200 0.000105418 -0.000065622 16 1 -0.000089612 -0.000175852 -0.000103094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130209 RMS 0.000325055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866194 RMS 0.000136036 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 24 25 28 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08646 0.00156 0.00956 0.01140 0.01209 Eigenvalues --- 0.01475 0.01837 0.02336 0.02732 0.03023 Eigenvalues --- 0.03361 0.03725 0.04054 0.04319 0.04375 Eigenvalues --- 0.04930 0.05534 0.05852 0.06219 0.06624 Eigenvalues --- 0.06974 0.07777 0.09774 0.10284 0.10337 Eigenvalues --- 0.10694 0.15499 0.16783 0.38513 0.38712 Eigenvalues --- 0.38756 0.38864 0.39538 0.40040 0.40568 Eigenvalues --- 0.41277 0.41690 0.42514 0.47063 0.53979 Eigenvalues --- 0.59233 0.77183 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D13 D10 1 0.58212 0.55527 0.19155 -0.17991 0.17273 D42 D16 R14 D7 A18 1 -0.15242 -0.15114 -0.14841 0.14161 -0.12069 RFO step: Lambda0=8.575202614D-06 Lambda=-2.45786952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921584 RMS(Int)= 0.00004897 Iteration 2 RMS(Cart)= 0.00006057 RMS(Int)= 0.00001517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08186 0.00001 0.00000 0.00029 0.00029 2.08215 R2 2.63983 -0.00014 0.00000 0.00099 0.00101 2.64084 R3 2.61302 -0.00027 0.00000 -0.00303 -0.00303 2.61000 R4 2.08206 0.00005 0.00000 0.00014 0.00014 2.08220 R5 2.61259 0.00041 0.00000 -0.00195 -0.00194 2.61065 R6 2.07603 0.00011 0.00000 0.00060 0.00060 2.07663 R7 4.00816 -0.00087 0.00000 -0.00298 -0.00299 4.00517 R8 2.07988 0.00002 0.00000 0.00042 0.00042 2.08030 R9 2.07678 -0.00001 0.00000 -0.00019 -0.00019 2.07659 R10 3.99231 -0.00027 0.00000 0.01391 0.01391 4.00622 R11 2.08043 -0.00001 0.00000 -0.00033 -0.00033 2.08010 R12 2.07914 0.00009 0.00000 -0.00016 -0.00016 2.07899 R13 2.07811 0.00008 0.00000 -0.00004 -0.00004 2.07807 R14 2.61481 0.00005 0.00000 -0.00218 -0.00219 2.61261 R15 2.07883 -0.00001 0.00000 0.00026 0.00026 2.07909 R16 2.07792 0.00000 0.00000 0.00000 0.00000 2.07792 A1 2.06785 -0.00010 0.00000 -0.00144 -0.00143 2.06642 A2 2.08889 -0.00011 0.00000 -0.00037 -0.00036 2.08853 A3 2.11256 0.00022 0.00000 0.00236 0.00234 2.11490 A4 2.06716 0.00003 0.00000 -0.00084 -0.00083 2.06633 A5 2.11527 -0.00018 0.00000 -0.00035 -0.00036 2.11491 A6 2.08736 0.00014 0.00000 0.00112 0.00113 2.08849 A7 2.09485 0.00002 0.00000 0.00074 0.00074 2.09559 A8 1.72982 0.00001 0.00000 0.00452 0.00449 1.73431 A9 2.11530 -0.00001 0.00000 0.00007 0.00006 2.11536 A10 1.77238 0.00011 0.00000 0.00201 0.00202 1.77440 A11 2.00462 -0.00007 0.00000 -0.00238 -0.00238 2.00223 A12 1.55279 0.00004 0.00000 -0.00296 -0.00296 1.54983 A13 2.09328 0.00000 0.00000 0.00069 0.00069 2.09397 A14 1.73789 -0.00007 0.00000 -0.00366 -0.00368 1.73421 A15 2.11438 0.00003 0.00000 0.00280 0.00278 2.11716 A16 1.77202 0.00011 0.00000 0.00174 0.00176 1.77378 A17 2.00319 -0.00006 0.00000 -0.00113 -0.00114 2.00205 A18 1.55461 0.00004 0.00000 -0.00378 -0.00376 1.55084 A19 1.57649 0.00018 0.00000 -0.00147 -0.00145 1.57504 A20 1.58516 0.00011 0.00000 -0.00031 -0.00028 1.58488 A21 1.92103 -0.00009 0.00000 -0.00265 -0.00272 1.91831 A22 2.01017 0.00010 0.00000 0.00181 0.00180 2.01197 A23 2.09420 -0.00009 0.00000 0.00056 0.00056 2.09477 A24 2.09447 -0.00009 0.00000 -0.00029 -0.00029 2.09417 A25 1.91575 0.00019 0.00000 0.00326 0.00319 1.91894 A26 1.57034 0.00003 0.00000 0.00274 0.00277 1.57311 A27 1.59049 -0.00010 0.00000 -0.00499 -0.00496 1.58552 A28 2.09598 -0.00006 0.00000 -0.00162 -0.00161 2.09437 A29 2.09257 0.00003 0.00000 0.00220 0.00220 2.09478 A30 2.01321 -0.00002 0.00000 -0.00119 -0.00119 2.01202 D1 -0.00416 0.00009 0.00000 0.00334 0.00334 -0.00082 D2 2.96160 0.00007 0.00000 0.00305 0.00304 2.96464 D3 -2.96689 0.00005 0.00000 -0.00019 -0.00019 -2.96707 D4 -0.00113 0.00004 0.00000 -0.00048 -0.00048 -0.00161 D5 -0.01050 0.00006 0.00000 -0.00007 -0.00007 -0.01058 D6 -1.91432 -0.00009 0.00000 -0.00581 -0.00581 -1.92014 D7 2.72220 -0.00014 0.00000 -0.00510 -0.00510 2.71710 D8 2.95010 0.00009 0.00000 0.00340 0.00339 2.95349 D9 1.04628 -0.00005 0.00000 -0.00234 -0.00235 1.04393 D10 -0.60039 -0.00010 0.00000 -0.00163 -0.00163 -0.60202 D11 -2.95016 -0.00003 0.00000 -0.00020 -0.00020 -2.95035 D12 -1.04196 0.00006 0.00000 -0.00028 -0.00027 -1.04223 D13 0.61168 0.00007 0.00000 -0.00643 -0.00643 0.60524 D14 0.01360 -0.00006 0.00000 -0.00070 -0.00069 0.01290 D15 1.92179 0.00002 0.00000 -0.00077 -0.00076 1.92103 D16 -2.70776 0.00004 0.00000 -0.00692 -0.00693 -2.71469 D17 -0.92183 0.00006 0.00000 0.01804 0.01806 -0.90377 D18 -3.05429 0.00007 0.00000 0.01790 0.01791 -3.03638 D19 1.21561 0.00009 0.00000 0.01908 0.01909 1.23470 D20 -3.07503 0.00000 0.00000 0.01500 0.01501 -3.06002 D21 1.07570 0.00001 0.00000 0.01486 0.01485 1.09055 D22 -0.93759 0.00003 0.00000 0.01604 0.01603 -0.92156 D23 1.19794 0.00005 0.00000 0.01793 0.01794 1.21588 D24 -0.93452 0.00007 0.00000 0.01779 0.01778 -0.91673 D25 -2.94781 0.00009 0.00000 0.01897 0.01897 -2.92884 D26 3.02497 -0.00004 0.00000 0.01453 0.01453 3.03950 D27 -1.24790 0.00006 0.00000 0.01631 0.01630 -1.23160 D28 0.89058 -0.00001 0.00000 0.01519 0.01518 0.90576 D29 -1.10397 -0.00003 0.00000 0.01455 0.01455 -1.08942 D30 0.90634 0.00007 0.00000 0.01633 0.01632 0.92267 D31 3.04483 0.00001 0.00000 0.01521 0.01521 3.06003 D32 0.90515 -0.00008 0.00000 0.01270 0.01270 0.91785 D33 2.91547 0.00003 0.00000 0.01448 0.01447 2.92994 D34 -1.22924 -0.00004 0.00000 0.01337 0.01335 -1.21588 D35 0.01773 -0.00004 0.00000 -0.01921 -0.01921 -0.00148 D36 1.79769 0.00009 0.00000 -0.01439 -0.01439 1.78330 D37 -1.78588 -0.00005 0.00000 -0.01624 -0.01623 -1.80211 D38 -1.77263 -0.00017 0.00000 -0.01585 -0.01584 -1.78847 D39 0.00733 -0.00004 0.00000 -0.01102 -0.01103 -0.00369 D40 2.70694 -0.00018 0.00000 -0.01288 -0.01286 2.69409 D41 1.81915 0.00000 0.00000 -0.02155 -0.02156 1.79760 D42 -2.68406 0.00013 0.00000 -0.01672 -0.01674 -2.70080 D43 0.01554 -0.00001 0.00000 -0.01857 -0.01857 -0.00303 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.033677 0.001800 NO RMS Displacement 0.009213 0.001200 NO Predicted change in Energy=-8.098549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437409 0.820865 0.410280 2 1 0 -4.431131 0.745305 0.880204 3 6 0 -2.892723 2.091845 0.208149 4 1 0 -3.478393 2.969434 0.525813 5 6 0 -2.679727 -0.319187 0.226487 6 1 0 -3.063390 -1.294476 0.556953 7 6 0 -1.576849 2.252394 -0.180738 8 1 0 -1.116148 3.249835 -0.160493 9 6 0 -0.615954 1.304555 1.454098 10 1 0 0.356757 1.414081 0.951929 11 1 0 -0.896693 2.133568 2.119825 12 6 0 -1.154523 0.046696 1.651940 13 1 0 -0.611939 -0.844940 1.304029 14 1 0 -1.861281 -0.125698 2.476481 15 1 0 -1.088311 1.533543 -0.856177 16 1 0 -1.905588 -0.369673 -0.554555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101826 0.000000 3 C 1.397472 2.152098 0.000000 4 H 2.152063 2.445414 1.101854 0.000000 5 C 1.381152 2.151257 2.420491 3.397424 0.000000 6 H 2.153154 2.477077 3.408513 4.284171 1.098907 7 C 2.420797 3.397622 1.381497 2.151564 2.827578 8 H 3.407922 4.283087 2.152454 2.475852 3.915667 9 C 3.046985 3.898421 2.712175 3.439054 2.898745 10 H 3.878270 4.834901 3.401719 4.160417 3.570814 11 H 3.331811 3.994519 2.764124 3.147176 3.574904 12 C 2.711572 3.437992 3.047705 3.900119 2.119442 13 H 3.399555 4.158693 3.876549 4.834421 2.390243 14 H 2.765745 3.148154 3.335670 3.999999 2.402033 15 H 2.762261 3.848478 2.168039 3.111939 2.671586 16 H 2.166740 3.111282 2.759569 3.845847 1.100848 6 7 8 9 10 6 H 0.000000 7 C 3.915901 0.000000 8 H 4.995723 1.098883 0.000000 9 C 3.681002 2.120002 2.577056 0.000000 10 H 4.380604 2.392600 2.603253 1.100153 0.000000 11 H 4.346105 2.401941 2.548345 1.099668 1.858165 12 C 2.577114 2.898650 3.680555 1.382536 2.154930 13 H 2.601888 3.567781 4.377926 2.154731 2.483047 14 H 2.548665 3.577294 4.347767 2.154467 3.100785 15 H 3.727676 1.100743 1.852137 2.369162 2.317701 16 H 1.852355 2.668903 3.725498 2.915627 3.251072 11 12 13 14 15 11 H 0.000000 12 C 2.154164 0.000000 13 H 3.101309 1.100207 0.000000 14 H 2.482321 1.099588 1.858173 0.000000 15 H 3.041929 2.916462 3.248170 3.802259 0.000000 16 H 3.799524 2.367717 2.313815 3.041161 2.093119 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 1.253965 -0.700267 -0.287061 2 1 0 1.841675 -1.224811 -1.057433 3 6 0 1.256317 0.697203 -0.286236 4 1 0 1.846464 1.220598 -1.055565 5 6 0 0.382380 -1.414231 0.511798 6 1 0 0.269502 -2.498308 0.371690 7 6 0 0.385639 1.413346 0.512258 8 1 0 0.275647 2.497411 0.369961 9 6 0 -1.455646 0.692909 -0.252627 10 1 0 -2.000964 1.244743 0.527401 11 1 0 -1.297662 1.241461 -1.192521 12 6 0 -1.457351 -0.689625 -0.251335 13 1 0 -2.001294 -1.238300 0.531951 14 1 0 -1.303634 -1.240852 -1.190278 15 1 0 0.090042 1.047582 1.507483 16 1 0 0.088388 -1.045536 1.506533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786439 3.8571494 2.4540355 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 142.2045750895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000263 -0.000087 0.011323 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656068461 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.000506325 0.000168111 0.000045032 2 1 -0.000015821 0.000015543 0.000045093 3 6 -0.000084072 0.000202101 0.000028630 4 1 0.000034415 -0.000001091 0.000064096 5 6 0.000172997 -0.000586710 -0.000349742 6 1 -0.000008862 0.000051256 0.000059702 7 6 0.000175512 0.000285261 -0.000264403 8 1 0.000034934 0.000035741 -0.000002820 9 6 0.000056367 0.000087576 0.000236710 10 1 -0.000054731 0.000026536 -0.000126348 11 1 0.000044743 0.000022420 0.000005967 12 6 0.000171726 -0.000135770 0.000163545 13 1 0.000035518 -0.000027300 0.000038146 14 1 -0.000068354 -0.000006829 -0.000013985 15 1 -0.000007546 -0.000069557 0.000072652 16 1 0.000019498 -0.000067288 -0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586710 RMS 0.000159280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614735 RMS 0.000097575 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 24 25 27 28 29 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08566 0.00129 0.01033 0.01191 0.01227 Eigenvalues --- 0.01578 0.01771 0.02361 0.02709 0.03010 Eigenvalues --- 0.03367 0.03710 0.04011 0.04327 0.04359 Eigenvalues --- 0.04911 0.05527 0.05839 0.06197 0.06628 Eigenvalues --- 0.06972 0.07703 0.09772 0.10224 0.10335 Eigenvalues --- 0.10679 0.15443 0.16766 0.38513 0.38712 Eigenvalues --- 0.38756 0.38865 0.39534 0.40046 0.40576 Eigenvalues --- 0.41287 0.41692 0.42511 0.47075 0.54162 Eigenvalues --- 0.59330 0.77171 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D40 D10 1 0.58109 0.55885 -0.17807 0.17627 0.17307 D42 D16 R14 D7 A18 1 -0.16532 -0.15357 -0.15308 0.14432 -0.12017 RFO step: Lambda0=5.235117008D-07 Lambda=-5.38385869D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225560 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00003 0.00000 -0.00001 -0.00001 2.08214 R2 2.64084 0.00037 0.00000 -0.00019 -0.00019 2.64065 R3 2.61000 0.00061 0.00000 0.00264 0.00265 2.61264 R4 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R5 2.61065 0.00026 0.00000 0.00137 0.00137 2.61202 R6 2.07663 -0.00002 0.00000 -0.00011 -0.00011 2.07652 R7 4.00517 0.00026 0.00000 0.00097 0.00097 4.00614 R8 2.08030 0.00002 0.00000 -0.00037 -0.00037 2.07993 R9 2.07659 0.00005 0.00000 0.00001 0.00001 2.07660 R10 4.00622 0.00015 0.00000 -0.00405 -0.00405 4.00218 R11 2.08010 0.00000 0.00000 0.00012 0.00012 2.08022 R12 2.07899 0.00001 0.00000 0.00025 0.00025 2.07923 R13 2.07807 0.00001 0.00000 -0.00005 -0.00005 2.07802 R14 2.61261 0.00025 0.00000 0.00117 0.00117 2.61379 R15 2.07909 0.00003 0.00000 -0.00007 -0.00007 2.07902 R16 2.07792 0.00003 0.00000 0.00007 0.00007 2.07799 A1 2.06642 -0.00001 0.00000 0.00001 0.00001 2.06643 A2 2.08853 0.00002 0.00000 -0.00039 -0.00040 2.08813 A3 2.11490 -0.00002 0.00000 0.00001 0.00001 2.11491 A4 2.06633 -0.00002 0.00000 -0.00004 -0.00004 2.06629 A5 2.11491 0.00005 0.00000 0.00028 0.00028 2.11520 A6 2.08849 -0.00004 0.00000 -0.00027 -0.00027 2.08822 A7 2.09559 -0.00001 0.00000 -0.00205 -0.00205 2.09354 A8 1.73431 -0.00011 0.00000 -0.00031 -0.00031 1.73399 A9 2.11536 0.00004 0.00000 0.00120 0.00120 2.11656 A10 1.77440 0.00003 0.00000 -0.00213 -0.00213 1.77227 A11 2.00223 -0.00001 0.00000 0.00135 0.00135 2.00358 A12 1.54983 0.00003 0.00000 0.00152 0.00152 1.55135 A13 2.09397 0.00003 0.00000 0.00087 0.00087 2.09484 A14 1.73421 -0.00007 0.00000 -0.00106 -0.00106 1.73315 A15 2.11716 -0.00002 0.00000 -0.00205 -0.00205 2.11511 A16 1.77378 0.00002 0.00000 0.00074 0.00074 1.77452 A17 2.00205 0.00001 0.00000 0.00098 0.00098 2.00303 A18 1.55084 -0.00002 0.00000 0.00075 0.00075 1.55159 A19 1.57504 -0.00009 0.00000 -0.00310 -0.00310 1.57194 A20 1.58488 -0.00007 0.00000 0.00335 0.00335 1.58822 A21 1.91831 0.00012 0.00000 0.00029 0.00028 1.91859 A22 2.01197 -0.00001 0.00000 0.00044 0.00044 2.01241 A23 2.09477 -0.00001 0.00000 -0.00078 -0.00078 2.09399 A24 2.09417 0.00003 0.00000 0.00014 0.00014 2.09431 A25 1.91894 0.00002 0.00000 0.00035 0.00035 1.91929 A26 1.57311 -0.00002 0.00000 0.00157 0.00158 1.57468 A27 1.58552 0.00000 0.00000 -0.00083 -0.00083 1.58469 A28 2.09437 0.00003 0.00000 -0.00036 -0.00036 2.09401 A29 2.09478 -0.00002 0.00000 -0.00039 -0.00039 2.09439 A30 2.01202 -0.00001 0.00000 0.00032 0.00032 2.01234 D1 -0.00082 0.00000 0.00000 -0.00034 -0.00034 -0.00116 D2 2.96464 -0.00003 0.00000 -0.00051 -0.00051 2.96413 D3 -2.96707 0.00004 0.00000 0.00214 0.00214 -2.96493 D4 -0.00161 0.00002 0.00000 0.00197 0.00197 0.00036 D5 -0.01058 -0.00002 0.00000 -0.00355 -0.00355 -0.01413 D6 -1.92014 0.00002 0.00000 0.00003 0.00003 -1.92011 D7 2.71710 0.00004 0.00000 -0.00184 -0.00184 2.71526 D8 2.95349 -0.00007 0.00000 -0.00602 -0.00602 2.94747 D9 1.04393 -0.00003 0.00000 -0.00244 -0.00244 1.04149 D10 -0.60202 -0.00001 0.00000 -0.00430 -0.00430 -0.60632 D11 -2.95035 0.00003 0.00000 -0.00307 -0.00307 -2.95342 D12 -1.04223 0.00002 0.00000 -0.00255 -0.00255 -1.04478 D13 0.60524 -0.00005 0.00000 -0.00275 -0.00275 0.60249 D14 0.01290 0.00000 0.00000 -0.00321 -0.00321 0.00969 D15 1.92103 -0.00001 0.00000 -0.00269 -0.00269 1.91833 D16 -2.71469 -0.00008 0.00000 -0.00290 -0.00290 -2.71758 D17 -0.90377 0.00001 0.00000 0.00340 0.00340 -0.90037 D18 -3.03638 -0.00001 0.00000 0.00303 0.00303 -3.03335 D19 1.23470 -0.00001 0.00000 0.00269 0.00269 1.23739 D20 -3.06002 0.00005 0.00000 0.00642 0.00642 -3.05360 D21 1.09055 0.00002 0.00000 0.00605 0.00605 1.09660 D22 -0.92156 0.00003 0.00000 0.00572 0.00571 -0.91584 D23 1.21588 0.00005 0.00000 0.00486 0.00486 1.22074 D24 -0.91673 0.00002 0.00000 0.00449 0.00449 -0.91224 D25 -2.92884 0.00003 0.00000 0.00416 0.00416 -2.92469 D26 3.03950 -0.00001 0.00000 0.00143 0.00143 3.04093 D27 -1.23160 -0.00002 0.00000 0.00186 0.00185 -1.22975 D28 0.90576 0.00001 0.00000 0.00355 0.00355 0.90931 D29 -1.08942 0.00000 0.00000 0.00224 0.00224 -1.08718 D30 0.92267 0.00000 0.00000 0.00266 0.00266 0.92533 D31 3.06003 0.00003 0.00000 0.00435 0.00435 3.06439 D32 0.91785 0.00002 0.00000 0.00346 0.00347 0.92132 D33 2.92994 0.00001 0.00000 0.00389 0.00388 2.93382 D34 -1.21588 0.00004 0.00000 0.00558 0.00558 -1.21031 D35 -0.00148 0.00003 0.00000 -0.00353 -0.00354 -0.00502 D36 1.78330 0.00003 0.00000 -0.00150 -0.00150 1.78180 D37 -1.80211 0.00003 0.00000 -0.00252 -0.00252 -1.80463 D38 -1.78847 0.00006 0.00000 0.00056 0.00056 -1.78792 D39 -0.00369 0.00006 0.00000 0.00259 0.00259 -0.00110 D40 2.69409 0.00006 0.00000 0.00157 0.00157 2.69565 D41 1.79760 0.00004 0.00000 0.00095 0.00095 1.79855 D42 -2.70080 0.00003 0.00000 0.00299 0.00299 -2.69782 D43 -0.00303 0.00004 0.00000 0.00196 0.00196 -0.00107 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007092 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-2.431090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437913 0.821447 0.408981 2 1 0 -4.431445 0.746228 0.879352 3 6 0 -2.891948 2.092048 0.208630 4 1 0 -3.476609 2.969756 0.527777 5 6 0 -2.680046 -0.320230 0.225512 6 1 0 -3.064458 -1.293604 0.560528 7 6 0 -1.575305 2.252241 -0.180381 8 1 0 -1.113864 3.249376 -0.161749 9 6 0 -0.617734 1.306349 1.454758 10 1 0 0.354376 1.417773 0.951557 11 1 0 -0.898774 2.133486 2.122641 12 6 0 -1.154116 0.046580 1.650717 13 1 0 -0.608953 -0.843278 1.302408 14 1 0 -1.860754 -0.127994 2.474951 15 1 0 -1.088519 1.531396 -0.855066 16 1 0 -1.907237 -0.373426 -0.556392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101823 0.000000 3 C 1.397371 2.152012 0.000000 4 H 2.151939 2.445280 1.101841 0.000000 5 C 1.382552 2.152264 2.421626 3.398512 0.000000 6 H 2.153108 2.476130 3.408260 4.283361 1.098848 7 C 2.421534 3.398330 1.382223 2.152038 2.828923 8 H 3.409073 4.284389 2.153642 2.477135 3.917267 9 C 3.046669 3.897335 2.709651 3.435023 2.899989 10 H 3.877041 4.833246 3.397824 4.155079 3.571485 11 H 3.332463 3.993747 2.763675 3.144546 3.576696 12 C 2.712574 3.438808 3.046903 3.898708 2.119958 13 H 3.401843 4.161365 3.876153 4.833501 2.392219 14 H 2.767147 3.149389 3.335890 3.999815 2.401701 15 H 2.760705 3.847057 2.167518 3.111929 2.670042 16 H 2.168555 3.112332 2.762874 3.849053 1.100653 6 7 8 9 10 6 H 0.000000 7 C 3.916572 0.000000 8 H 4.996516 1.098888 0.000000 9 C 3.680470 2.117860 2.575770 0.000000 10 H 4.380969 2.387737 2.598066 1.100283 0.000000 11 H 4.344575 2.403270 2.551453 1.099640 1.858513 12 C 2.575658 2.897457 3.680293 1.383157 2.155120 13 H 2.604359 3.565773 4.375901 2.155037 2.482630 14 H 2.544124 3.577399 4.349328 2.154816 3.101116 15 H 3.726777 1.100808 1.852777 2.368031 2.314895 16 H 1.852943 2.673142 3.729594 2.920477 3.255333 11 12 13 14 15 11 H 0.000000 12 C 2.154783 0.000000 13 H 3.101275 1.100168 0.000000 14 H 2.482704 1.099625 1.858358 0.000000 15 H 3.043888 2.913405 3.244034 3.799859 0.000000 16 H 3.805105 2.369584 2.315478 3.041617 2.094720 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 1.258962 -0.692537 -0.287136 2 1 0 1.849274 -1.212833 -1.058393 3 6 0 1.251340 0.704814 -0.286214 4 1 0 1.836884 1.232415 -1.056168 5 6 0 0.390803 -1.413503 0.511586 6 1 0 0.283111 -2.497307 0.365855 7 6 0 0.376017 1.415381 0.513437 8 1 0 0.259883 2.499149 0.373744 9 6 0 -1.458050 0.685482 -0.253883 10 1 0 -2.004880 1.235267 0.526717 11 1 0 -1.304604 1.233483 -1.194818 12 6 0 -1.453361 -0.697663 -0.250553 13 1 0 -1.995540 -1.247336 0.533201 14 1 0 -1.297198 -1.249203 -1.188952 15 1 0 0.083196 1.044599 1.507698 16 1 0 0.095609 -1.050084 1.507690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754179 3.8587472 2.4542431 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 142.1968544712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000272 0.000034 -0.002899 Ang= -0.33 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) = 0.111656294659 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000506521 -0.000363089 -0.000041331 2 1 0.000010769 -0.000023310 -0.000019762 3 6 0.000039608 -0.000031212 -0.000138995 4 1 0.000016781 0.000006919 -0.000017051 5 6 -0.000177104 0.000593610 0.000421021 6 1 -0.000022417 -0.000049053 -0.000121545 7 6 -0.000192325 -0.000211058 0.000215814 8 1 -0.000034972 -0.000029365 0.000031779 9 6 -0.000045772 -0.000014574 -0.000222560 10 1 0.000049987 -0.000017120 0.000120721 11 1 0.000021556 -0.000000519 -0.000017612 12 6 -0.000186195 0.000073612 -0.000147942 13 1 -0.000008936 -0.000015484 0.000006505 14 1 0.000027169 -0.000010103 0.000017498 15 1 0.000013245 0.000072269 -0.000073047 16 1 -0.000017916 0.000018477 -0.000013491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593610 RMS 0.000162568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618020 RMS 0.000084042 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 24 25 27 28 29 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08743 -0.00381 0.01135 0.01207 0.01235 Eigenvalues --- 0.01736 0.01948 0.02378 0.02839 0.03004 Eigenvalues --- 0.03372 0.03724 0.04035 0.04329 0.04370 Eigenvalues --- 0.04921 0.05520 0.05830 0.06215 0.06631 Eigenvalues --- 0.06963 0.07696 0.09771 0.10251 0.10349 Eigenvalues --- 0.10678 0.15430 0.16846 0.38518 0.38713 Eigenvalues --- 0.38760 0.38867 0.39713 0.40148 0.40589 Eigenvalues --- 0.41319 0.41707 0.42512 0.47785 0.54317 Eigenvalues --- 0.59382 0.77651 Eigenvectors required to have negative eigenvalues: R10 R7 D10 D40 D13 1 0.58602 0.55330 0.18092 0.17925 -0.16902 D42 R14 D7 D16 A18 1 -0.16247 -0.15394 0.14782 -0.14334 -0.12193 RFO step: Lambda0=2.903898083D-07 Lambda=-3.80586899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07997784 RMS(Int)= 0.00358388 Iteration 2 RMS(Cart)= 0.00441939 RMS(Int)= 0.00117867 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00117867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 -0.00002 0.00000 0.00219 0.00219 2.08433 R2 2.64065 -0.00015 0.00000 0.00505 0.00602 2.64667 R3 2.61264 -0.00062 0.00000 -0.03693 -0.03672 2.57593 R4 2.08218 -0.00001 0.00000 -0.00053 -0.00053 2.08164 R5 2.61202 -0.00025 0.00000 -0.01478 -0.01398 2.59804 R6 2.07652 0.00001 0.00000 0.00239 0.00239 2.07891 R7 4.00614 -0.00022 0.00000 0.03183 0.03145 4.03759 R8 2.07993 0.00000 0.00000 0.00223 0.00223 2.08216 R9 2.07660 -0.00004 0.00000 -0.00100 -0.00100 2.07559 R10 4.00218 -0.00010 0.00000 0.01490 0.01458 4.01675 R11 2.08022 0.00000 0.00000 0.00027 0.00027 2.08049 R12 2.07923 -0.00001 0.00000 0.00039 0.00039 2.07962 R13 2.07802 -0.00002 0.00000 0.00023 0.00023 2.07825 R14 2.61379 -0.00009 0.00000 -0.01253 -0.01345 2.60034 R15 2.07902 0.00001 0.00000 0.00090 0.00090 2.07991 R16 2.07799 0.00000 0.00000 -0.00051 -0.00051 2.07748 A1 2.06643 -0.00001 0.00000 -0.00757 -0.00725 2.05918 A2 2.08813 -0.00007 0.00000 -0.00722 -0.00680 2.08133 A3 2.11491 0.00008 0.00000 0.01660 0.01569 2.13060 A4 2.06629 0.00005 0.00000 0.00207 0.00188 2.06817 A5 2.11520 -0.00007 0.00000 -0.00883 -0.00938 2.10582 A6 2.08822 0.00002 0.00000 0.00107 0.00106 2.08928 A7 2.09354 0.00000 0.00000 0.00208 0.00235 2.09589 A8 1.73399 0.00006 0.00000 0.01991 0.01733 1.75132 A9 2.11656 -0.00002 0.00000 0.00345 0.00331 2.11987 A10 1.77227 0.00003 0.00000 0.01991 0.02127 1.79354 A11 2.00358 -0.00001 0.00000 -0.01113 -0.01108 1.99251 A12 1.55135 0.00000 0.00000 -0.02771 -0.02735 1.52401 A13 2.09484 -0.00002 0.00000 -0.00118 -0.00090 2.09394 A14 1.73315 0.00003 0.00000 -0.02007 -0.02220 1.71095 A15 2.11511 0.00001 0.00000 0.00756 0.00769 2.12279 A16 1.77452 -0.00003 0.00000 0.00072 0.00215 1.77667 A17 2.00303 -0.00001 0.00000 -0.00482 -0.00498 1.99805 A18 1.55159 0.00004 0.00000 0.01735 0.01750 1.56909 A19 1.57194 0.00009 0.00000 -0.00998 -0.00720 1.56474 A20 1.58822 0.00003 0.00000 0.03086 0.03279 1.62101 A21 1.91859 -0.00008 0.00000 -0.01373 -0.01920 1.89940 A22 2.01241 -0.00002 0.00000 -0.02040 -0.02065 1.99177 A23 2.09399 0.00001 0.00000 0.01270 0.01298 2.10697 A24 2.09431 -0.00001 0.00000 0.00344 0.00397 2.09828 A25 1.91929 -0.00002 0.00000 0.01103 0.00540 1.92469 A26 1.57468 0.00003 0.00000 0.02099 0.02291 1.59759 A27 1.58469 0.00000 0.00000 -0.04854 -0.04562 1.53906 A28 2.09401 -0.00001 0.00000 -0.00470 -0.00420 2.08981 A29 2.09439 0.00002 0.00000 0.01788 0.01783 2.11222 A30 2.01234 -0.00001 0.00000 -0.00729 -0.00732 2.00502 D1 -0.00116 0.00003 0.00000 0.02096 0.02101 0.01985 D2 2.96413 0.00003 0.00000 -0.01581 -0.01642 2.94772 D3 -2.96493 0.00000 0.00000 0.01017 0.01086 -2.95408 D4 0.00036 -0.00001 0.00000 -0.02660 -0.02657 -0.02621 D5 -0.01413 0.00007 0.00000 0.01032 0.01007 -0.00406 D6 -1.92011 0.00000 0.00000 -0.02791 -0.02865 -1.94876 D7 2.71526 -0.00004 0.00000 -0.00808 -0.00759 2.70768 D8 2.94747 0.00011 0.00000 0.02125 0.02034 2.96781 D9 1.04149 0.00004 0.00000 -0.01698 -0.01839 1.02311 D10 -0.60632 0.00001 0.00000 0.00285 0.00268 -0.60364 D11 -2.95342 0.00001 0.00000 -0.00208 -0.00113 -2.95455 D12 -1.04478 -0.00001 0.00000 -0.01510 -0.01357 -1.05835 D13 0.60249 0.00006 0.00000 -0.00534 -0.00508 0.59741 D14 0.00969 0.00000 0.00000 -0.03922 -0.03894 -0.02924 D15 1.91833 -0.00002 0.00000 -0.05224 -0.05138 1.86696 D16 -2.71758 0.00006 0.00000 -0.04248 -0.04289 -2.76047 D17 -0.90037 -0.00001 0.00000 0.15549 0.15620 -0.74417 D18 -3.03335 0.00000 0.00000 0.14897 0.14927 -2.88408 D19 1.23739 0.00001 0.00000 0.15642 0.15724 1.39463 D20 -3.05360 -0.00004 0.00000 0.13963 0.13963 -2.91397 D21 1.09660 -0.00003 0.00000 0.13310 0.13271 1.22931 D22 -0.91584 -0.00002 0.00000 0.14056 0.14067 -0.77517 D23 1.22074 -0.00002 0.00000 0.15554 0.15572 1.37647 D24 -0.91224 -0.00002 0.00000 0.14901 0.14880 -0.76344 D25 -2.92469 -0.00001 0.00000 0.15647 0.15677 -2.76792 D26 3.04093 0.00001 0.00000 0.15361 0.15366 -3.08860 D27 -1.22975 -0.00001 0.00000 0.13330 0.13315 -1.09659 D28 0.90931 -0.00002 0.00000 0.14722 0.14681 1.05611 D29 -1.08718 -0.00001 0.00000 0.14543 0.14564 -0.94154 D30 0.92533 -0.00002 0.00000 0.12513 0.12514 1.05047 D31 3.06439 -0.00004 0.00000 0.13904 0.13879 -3.08001 D32 0.92132 -0.00001 0.00000 0.14435 0.14465 1.06597 D33 2.93382 -0.00003 0.00000 0.12405 0.12415 3.05797 D34 -1.21031 -0.00004 0.00000 0.13796 0.13780 -1.07251 D35 -0.00502 -0.00001 0.00000 -0.17604 -0.17525 -0.18026 D36 1.78180 0.00001 0.00000 -0.14458 -0.14484 1.63696 D37 -1.80463 0.00000 0.00000 -0.13136 -0.13016 -1.93480 D38 -1.78792 -0.00006 0.00000 -0.16061 -0.15957 -1.94748 D39 -0.00110 -0.00005 0.00000 -0.12915 -0.12916 -0.13026 D40 2.69565 -0.00006 0.00000 -0.11593 -0.11448 2.58117 D41 1.79855 -0.00002 0.00000 -0.14466 -0.14499 1.65356 D42 -2.69782 -0.00001 0.00000 -0.11321 -0.11458 -2.81240 D43 -0.00107 -0.00002 0.00000 -0.09999 -0.09991 -0.10098 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.269270 0.001800 NO RMS Displacement 0.080139 0.001200 NO Predicted change in Energy=-1.108254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.431546 0.839875 0.422484 2 1 0 -4.420633 0.798374 0.908848 3 6 0 -2.870970 2.100193 0.179756 4 1 0 -3.429144 2.994211 0.500073 5 6 0 -2.721810 -0.312075 0.256988 6 1 0 -3.133786 -1.269162 0.609840 7 6 0 -1.558022 2.220105 -0.210027 8 1 0 -1.078789 3.208249 -0.227286 9 6 0 -0.658718 1.330807 1.498325 10 1 0 0.335581 1.547501 1.079413 11 1 0 -1.041266 2.109753 2.173878 12 6 0 -1.106450 0.034601 1.611793 13 1 0 -0.520817 -0.785929 1.170004 14 1 0 -1.775773 -0.263921 2.431224 15 1 0 -1.075720 1.467877 -0.853164 16 1 0 -1.965438 -0.412314 -0.537924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102981 0.000000 3 C 1.400559 2.151224 0.000000 4 H 2.155735 2.443737 1.101558 0.000000 5 C 1.363122 2.131670 2.418109 3.389829 0.000000 6 H 2.138177 2.453586 3.406846 4.275001 1.100111 7 C 2.411472 3.386406 1.374824 2.145828 2.825675 8 H 3.401008 4.273900 2.146015 2.469621 3.914935 9 C 3.014469 3.844864 2.687869 3.382112 2.914847 10 H 3.888899 4.817869 3.375917 4.074526 3.671791 11 H 3.223881 3.839289 2.706369 3.047270 3.516241 12 C 2.732946 3.472937 3.070982 3.923025 2.136603 13 H 3.416777 4.217438 3.851429 4.816288 2.429507 14 H 2.827540 3.231312 3.443486 4.132602 2.371625 15 H 2.751650 3.839449 2.165565 3.114411 2.666511 16 H 2.154027 3.096271 2.765455 3.850232 1.101831 6 7 8 9 10 6 H 0.000000 7 C 3.915380 0.000000 8 H 4.997098 1.098357 0.000000 9 C 3.698001 2.125574 2.584372 0.000000 10 H 4.493395 2.387631 2.542830 1.100488 0.000000 11 H 4.271057 2.441765 2.640774 1.099760 1.846535 12 C 2.610326 2.880863 3.668108 1.376041 2.156791 13 H 2.715677 3.466485 4.268162 2.146482 2.487272 14 H 2.484381 3.632355 4.428252 2.158998 3.092970 15 H 3.723895 1.100949 1.849494 2.392108 2.394360 16 H 1.848401 2.683866 3.740470 2.981996 3.428023 11 12 13 14 15 11 H 0.000000 12 C 2.150917 0.000000 13 H 3.108635 1.100642 0.000000 14 H 2.498010 1.099353 1.854207 0.000000 15 H 3.094540 2.851532 3.079085 3.778412 0.000000 16 H 3.816908 2.357727 2.267936 2.978897 2.103828 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 1.251085 -0.678718 -0.305016 2 1 0 1.835977 -1.173013 -1.098829 3 6 0 1.248241 0.721289 -0.265790 4 1 0 1.811963 1.269824 -1.036996 5 6 0 0.415625 -1.426274 0.470399 6 1 0 0.326548 -2.509399 0.299664 7 6 0 0.368787 1.398006 0.545848 8 1 0 0.251456 2.485113 0.441828 9 6 0 -1.438927 0.681725 -0.312742 10 1 0 -2.011339 1.327250 0.370423 11 1 0 -1.222154 1.140427 -1.288485 12 6 0 -1.479202 -0.687765 -0.184817 13 1 0 -1.987923 -1.140595 0.679799 14 1 0 -1.390739 -1.341761 -1.064043 15 1 0 0.060737 0.997425 1.523973 16 1 0 0.131819 -1.104848 1.485372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3870775 3.8581373 2.4577894 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 142.2839967084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000948 -0.001842 -0.000589 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112547951831 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 -0.012559747 0.010724978 0.003046723 2 1 -0.000333735 0.000897527 0.000639995 3 6 -0.000000411 0.000959734 0.002787233 4 1 -0.000892207 -0.000030597 -0.000801552 5 6 0.004351999 -0.015688455 -0.008928714 6 1 0.001077420 0.000038662 0.000924279 7 6 0.001500107 0.004209673 -0.005650365 8 1 0.000687123 0.000562009 0.000320014 9 6 0.004124179 -0.000014939 0.004829032 10 1 -0.001030648 -0.000564566 -0.002809136 11 1 -0.000976320 0.000091016 -0.000134732 12 6 0.004056661 -0.001629581 0.004054664 13 1 -0.000305650 -0.000156711 0.000064732 14 1 -0.001137675 0.001081327 -0.000457867 15 1 0.000486148 -0.000528053 0.001351793 16 1 0.000952754 0.000047976 0.000763903 ------------------------------------------------------------------- Cartesian Forces: Max 0.015688455 RMS 0.004046268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017153543 RMS 0.002159946 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 26 27 30 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08625 0.00150 0.00794 0.01133 0.01245 Eigenvalues --- 0.01636 0.02098 0.02405 0.02831 0.02951 Eigenvalues --- 0.03389 0.03703 0.03985 0.04264 0.04383 Eigenvalues --- 0.04910 0.05439 0.05835 0.06234 0.06568 Eigenvalues --- 0.06948 0.07975 0.09809 0.10230 0.10383 Eigenvalues --- 0.10595 0.14888 0.16887 0.38521 0.38714 Eigenvalues --- 0.38765 0.38865 0.39793 0.40319 0.40625 Eigenvalues --- 0.41401 0.41777 0.42526 0.48544 0.55545 Eigenvalues --- 0.59675 0.77425 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D10 D13 1 0.62078 0.52371 0.17423 0.16834 -0.16700 D42 D16 R14 D7 A18 1 -0.15769 -0.15525 -0.15222 0.14146 -0.11666 RFO step: Lambda0=1.649172782D-04 Lambda=-1.52012436D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04237581 RMS(Int)= 0.00103504 Iteration 2 RMS(Cart)= 0.00125882 RMS(Int)= 0.00034587 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08433 0.00055 0.00000 -0.00182 -0.00182 2.08251 R2 2.64667 0.00336 0.00000 -0.00596 -0.00565 2.64103 R3 2.57593 0.01715 0.00000 0.03877 0.03874 2.61467 R4 2.08164 0.00019 0.00000 0.00046 0.00046 2.08210 R5 2.59804 0.00471 0.00000 0.01289 0.01325 2.61129 R6 2.07891 -0.00014 0.00000 -0.00191 -0.00191 2.07699 R7 4.03759 0.00497 0.00000 -0.02785 -0.02797 4.00962 R8 2.08216 0.00010 0.00000 -0.00238 -0.00238 2.07978 R9 2.07559 0.00080 0.00000 0.00073 0.00073 2.07632 R10 4.01675 0.00345 0.00000 -0.01517 -0.01527 4.00149 R11 2.08049 -0.00022 0.00000 -0.00032 -0.00032 2.08018 R12 2.07962 0.00003 0.00000 -0.00081 -0.00081 2.07882 R13 2.07825 0.00032 0.00000 -0.00037 -0.00037 2.07788 R14 2.60034 0.00248 0.00000 0.01416 0.01386 2.61420 R15 2.07991 -0.00007 0.00000 -0.00066 -0.00066 2.07926 R16 2.07748 0.00006 0.00000 0.00037 0.00037 2.07785 A1 2.05918 0.00001 0.00000 0.00544 0.00553 2.06471 A2 2.08133 0.00196 0.00000 0.00566 0.00577 2.08710 A3 2.13060 -0.00207 0.00000 -0.01312 -0.01345 2.11715 A4 2.06817 -0.00126 0.00000 -0.00112 -0.00137 2.06680 A5 2.10582 0.00154 0.00000 0.00743 0.00738 2.11320 A6 2.08928 -0.00018 0.00000 -0.00022 -0.00042 2.08886 A7 2.09589 0.00038 0.00000 -0.00628 -0.00621 2.08968 A8 1.75132 -0.00136 0.00000 -0.00568 -0.00641 1.74491 A9 2.11987 0.00053 0.00000 -0.00048 -0.00064 2.11923 A10 1.79354 -0.00001 0.00000 -0.01899 -0.01872 1.77482 A11 1.99251 -0.00012 0.00000 0.00942 0.00953 2.00204 A12 1.52401 -0.00051 0.00000 0.02027 0.02040 1.54441 A13 2.09394 0.00009 0.00000 0.00326 0.00328 2.09722 A14 1.71095 0.00007 0.00000 0.01259 0.01204 1.72299 A15 2.12279 0.00024 0.00000 -0.00800 -0.00789 2.11490 A16 1.77667 0.00021 0.00000 -0.00356 -0.00320 1.77347 A17 1.99805 0.00011 0.00000 0.00449 0.00443 2.00248 A18 1.56909 -0.00141 0.00000 -0.00994 -0.00988 1.55921 A19 1.56474 -0.00128 0.00000 -0.00288 -0.00198 1.56275 A20 1.62101 -0.00138 0.00000 -0.01785 -0.01738 1.60364 A21 1.89940 0.00172 0.00000 0.01248 0.01093 1.91032 A22 1.99177 0.00074 0.00000 0.02243 0.02229 2.01406 A23 2.10697 -0.00042 0.00000 -0.01040 -0.01034 2.09663 A24 2.09828 0.00006 0.00000 -0.00729 -0.00706 2.09122 A25 1.92469 0.00061 0.00000 0.00181 0.00023 1.92492 A26 1.59759 -0.00103 0.00000 -0.01099 -0.01051 1.58708 A27 1.53906 0.00004 0.00000 0.02824 0.02920 1.56827 A28 2.08981 0.00026 0.00000 -0.00036 -0.00013 2.08968 A29 2.11222 -0.00039 0.00000 -0.01400 -0.01421 2.09801 A30 2.00502 0.00027 0.00000 0.00726 0.00721 2.01222 D1 0.01985 -0.00070 0.00000 -0.02485 -0.02483 -0.00499 D2 2.94772 -0.00026 0.00000 0.00733 0.00718 2.95490 D3 -2.95408 -0.00022 0.00000 -0.01149 -0.01133 -2.96541 D4 -0.02621 0.00022 0.00000 0.02069 0.02068 -0.00552 D5 -0.00406 -0.00095 0.00000 -0.01075 -0.01078 -0.01484 D6 -1.94876 -0.00016 0.00000 0.01922 0.01902 -1.92974 D7 2.70768 0.00118 0.00000 -0.00130 -0.00117 2.70651 D8 2.96781 -0.00163 0.00000 -0.02433 -0.02451 2.94330 D9 1.02311 -0.00083 0.00000 0.00565 0.00529 1.02840 D10 -0.60364 0.00051 0.00000 -0.01488 -0.01490 -0.61854 D11 -2.95455 0.00037 0.00000 -0.00218 -0.00194 -2.95649 D12 -1.05835 0.00070 0.00000 0.00292 0.00331 -1.05504 D13 0.59741 -0.00089 0.00000 -0.00253 -0.00247 0.59494 D14 -0.02924 0.00070 0.00000 0.03029 0.03037 0.00113 D15 1.86696 0.00103 0.00000 0.03539 0.03563 1.90259 D16 -2.76047 -0.00056 0.00000 0.02995 0.02985 -2.73062 D17 -0.74417 -0.00027 0.00000 -0.08339 -0.08311 -0.82728 D18 -2.88408 -0.00026 0.00000 -0.07847 -0.07828 -2.96236 D19 1.39463 -0.00056 0.00000 -0.08641 -0.08604 1.30859 D20 -2.91397 -0.00014 0.00000 -0.06713 -0.06717 -2.98114 D21 1.22931 -0.00013 0.00000 -0.06221 -0.06234 1.16697 D22 -0.77517 -0.00043 0.00000 -0.07015 -0.07010 -0.84527 D23 1.37647 0.00010 0.00000 -0.08045 -0.08036 1.29611 D24 -0.76344 0.00011 0.00000 -0.07553 -0.07552 -0.83897 D25 -2.76792 -0.00019 0.00000 -0.08347 -0.08329 -2.85121 D26 -3.08860 -0.00040 0.00000 -0.08573 -0.08566 3.10892 D27 -1.09659 0.00026 0.00000 -0.06370 -0.06363 -1.16022 D28 1.05611 0.00020 0.00000 -0.07600 -0.07600 0.98011 D29 -0.94154 -0.00022 0.00000 -0.07905 -0.07902 -1.02055 D30 1.05047 0.00044 0.00000 -0.05702 -0.05698 0.99349 D31 -3.08001 0.00038 0.00000 -0.06932 -0.06935 3.13382 D32 1.06597 -0.00041 0.00000 -0.07706 -0.07699 0.98898 D33 3.05797 0.00024 0.00000 -0.05503 -0.05496 3.00302 D34 -1.07251 0.00018 0.00000 -0.06733 -0.06733 -1.13983 D35 -0.18026 0.00092 0.00000 0.09228 0.09262 -0.08764 D36 1.63696 0.00018 0.00000 0.07942 0.07942 1.71639 D37 -1.93480 0.00064 0.00000 0.06216 0.06261 -1.87218 D38 -1.94748 0.00156 0.00000 0.09233 0.09267 -1.85481 D39 -0.13026 0.00081 0.00000 0.07946 0.07947 -0.05078 D40 2.58117 0.00128 0.00000 0.06220 0.06267 2.64384 D41 1.65356 0.00041 0.00000 0.07466 0.07461 1.72817 D42 -2.81240 -0.00034 0.00000 0.06180 0.06141 -2.75099 D43 -0.10098 0.00013 0.00000 0.04454 0.04461 -0.05637 Item Value Threshold Converged? Maximum Force 0.017154 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 0.141339 0.001800 NO RMS Displacement 0.042262 0.001200 NO Predicted change in Energy=-7.963992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.439926 0.834022 0.413915 2 1 0 -4.430712 0.774716 0.892736 3 6 0 -2.882953 2.097499 0.198016 4 1 0 -3.457619 2.984195 0.510249 5 6 0 -2.695542 -0.319154 0.239306 6 1 0 -3.091444 -1.282036 0.591634 7 6 0 -1.564817 2.238801 -0.191888 8 1 0 -1.091698 3.230462 -0.189557 9 6 0 -0.636752 1.319843 1.474845 10 1 0 0.344956 1.478817 1.004619 11 1 0 -0.971972 2.121091 2.149141 12 6 0 -1.133061 0.037883 1.629707 13 1 0 -0.564218 -0.818508 1.237711 14 1 0 -1.819884 -0.193295 2.456652 15 1 0 -1.083258 1.500296 -0.851003 16 1 0 -1.934402 -0.396486 -0.551858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102018 0.000000 3 C 1.397571 2.151267 0.000000 4 H 2.152402 2.444382 1.101799 0.000000 5 C 1.383622 2.152751 2.424260 3.400924 0.000000 6 H 2.151912 2.472757 3.408762 4.282690 1.099098 7 C 2.420007 3.396072 1.381837 2.152047 2.829770 8 H 3.408999 4.283814 2.154626 2.479508 3.918674 9 C 3.036343 3.876873 2.698232 3.414353 2.907143 10 H 3.884588 4.828590 3.384194 4.119483 3.614281 11 H 3.279993 3.918439 2.731170 3.099897 3.545837 12 C 2.726466 3.458403 3.058411 3.916314 2.121800 13 H 3.417484 4.196087 3.867892 4.833376 2.405974 14 H 2.802266 3.193634 3.388110 4.070271 2.387309 15 H 2.756415 3.843506 2.167024 3.113286 2.664325 16 H 2.171053 3.112897 2.771646 3.857106 1.100570 6 7 8 9 10 6 H 0.000000 7 C 3.916732 0.000000 8 H 4.997187 1.098744 0.000000 9 C 3.684474 2.117495 2.574426 0.000000 10 H 4.427382 2.378327 2.560916 1.100062 0.000000 11 H 4.301077 2.417796 2.591243 1.099566 1.859232 12 C 2.579738 2.889405 3.674778 1.383375 2.156747 13 H 2.649368 3.520240 4.325446 2.152682 2.481658 14 H 2.506096 3.604846 4.388028 2.157159 3.096916 15 H 3.722282 1.100782 1.852311 2.375183 2.341706 16 H 1.852167 2.685314 3.741144 2.955876 3.336893 11 12 13 14 15 11 H 0.000000 12 C 2.153026 0.000000 13 H 3.104547 1.100295 0.000000 14 H 2.483929 1.099549 1.858335 0.000000 15 H 3.065719 2.880113 3.163697 3.788331 0.000000 16 H 3.815739 2.364329 2.293047 3.017538 2.100408 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 1.255561 -0.695418 -0.295307 2 1 0 1.839628 -1.207488 -1.077030 3 6 0 1.256503 0.702019 -0.275971 4 1 0 1.844353 1.236598 -1.039266 5 6 0 0.384648 -1.424727 0.494649 6 1 0 0.271761 -2.505143 0.327395 7 6 0 0.381183 1.404822 0.529856 8 1 0 0.271107 2.491372 0.409319 9 6 0 -1.441715 0.698839 -0.284033 10 1 0 -1.993546 1.296626 0.456419 11 1 0 -1.248530 1.198650 -1.244197 12 6 0 -1.469868 -0.682820 -0.221161 13 1 0 -2.006606 -1.180833 0.600144 14 1 0 -1.352613 -1.280757 -1.136438 15 1 0 0.076868 1.017461 1.514266 16 1 0 0.099707 -1.082783 1.501196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742783 3.8565302 2.4536516 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 142.1829781603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000152 0.002012 0.004638 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) = 0.111788637530 A.U. after 13 cycles NFock= 12 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 0.001223466 -0.001220756 0.000228290 2 1 0.000065917 -0.000108106 -0.000131444 3 6 -0.000170768 -0.000626213 0.000091922 4 1 -0.000076232 0.000005071 -0.000224506 5 6 -0.001052504 0.001520923 0.000035091 6 1 0.000201151 -0.000038569 -0.000072904 7 6 0.000269633 -0.000009041 0.000353819 8 1 -0.000166524 0.000116026 0.000066428 9 6 -0.000485054 -0.000534158 -0.000502896 10 1 -0.000027891 -0.000029023 -0.000204297 11 1 0.000407690 0.000137218 0.000084971 12 6 0.000019268 0.000223171 0.000096811 13 1 -0.000077552 -0.000133725 0.000298155 14 1 -0.000169896 0.000283049 -0.000074769 15 1 0.000114386 0.000041174 0.000011466 16 1 -0.000075092 0.000372959 -0.000056136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520923 RMS 0.000426478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966936 RMS 0.000246311 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 25 26 27 28 29 30 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08603 0.00093 0.01010 0.01178 0.01275 Eigenvalues --- 0.01611 0.02057 0.02404 0.02936 0.02951 Eigenvalues --- 0.03394 0.03695 0.03988 0.04283 0.04381 Eigenvalues --- 0.04920 0.05492 0.05858 0.06249 0.06581 Eigenvalues --- 0.06961 0.07992 0.09798 0.10302 0.10486 Eigenvalues --- 0.10589 0.15214 0.16929 0.38521 0.38714 Eigenvalues --- 0.38766 0.38866 0.39831 0.40377 0.40656 Eigenvalues --- 0.41416 0.41797 0.42528 0.48910 0.56056 Eigenvalues --- 0.59812 0.78063 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D10 D13 1 0.61741 0.52905 0.17125 0.16817 -0.16666 D42 D16 R14 D7 A18 1 -0.15954 -0.15442 -0.15142 0.14294 -0.11458 RFO step: Lambda0=2.803058685D-08 Lambda=-4.01114362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05737456 RMS(Int)= 0.00179067 Iteration 2 RMS(Cart)= 0.00222893 RMS(Int)= 0.00058103 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00058103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08251 -0.00011 0.00000 -0.00056 -0.00056 2.08195 R2 2.64103 -0.00042 0.00000 -0.00008 0.00032 2.64135 R3 2.61467 -0.00197 0.00000 -0.01214 -0.01196 2.60271 R4 2.08210 -0.00002 0.00000 0.00000 0.00000 2.08210 R5 2.61129 0.00000 0.00000 -0.00029 -0.00006 2.61123 R6 2.07699 -0.00006 0.00000 -0.00073 -0.00073 2.07627 R7 4.00962 -0.00010 0.00000 -0.00483 -0.00500 4.00463 R8 2.07978 -0.00004 0.00000 0.00099 0.00099 2.08076 R9 2.07632 0.00003 0.00000 0.00041 0.00041 2.07673 R10 4.00149 -0.00040 0.00000 0.00424 0.00412 4.00561 R11 2.08018 0.00002 0.00000 0.00004 0.00004 2.08021 R12 2.07882 0.00006 0.00000 0.00102 0.00102 2.07984 R13 2.07788 0.00003 0.00000 0.00053 0.00053 2.07841 R14 2.61420 -0.00042 0.00000 -0.00376 -0.00416 2.61004 R15 2.07926 -0.00004 0.00000 -0.00019 -0.00019 2.07906 R16 2.07785 -0.00001 0.00000 0.00047 0.00047 2.07831 A1 2.06471 0.00006 0.00000 0.00253 0.00266 2.06738 A2 2.08710 -0.00015 0.00000 0.00067 0.00088 2.08798 A3 2.11715 0.00011 0.00000 -0.00122 -0.00168 2.11547 A4 2.06680 0.00004 0.00000 -0.00038 -0.00025 2.06655 A5 2.11320 -0.00006 0.00000 0.00276 0.00236 2.11556 A6 2.08886 0.00003 0.00000 -0.00133 -0.00114 2.08771 A7 2.08968 -0.00003 0.00000 0.00931 0.00951 2.09919 A8 1.74491 0.00017 0.00000 -0.01629 -0.01745 1.72746 A9 2.11923 -0.00005 0.00000 -0.00729 -0.00731 2.11192 A10 1.77482 -0.00015 0.00000 -0.00323 -0.00238 1.77244 A11 2.00204 0.00007 0.00000 0.00102 0.00096 2.00300 A12 1.54441 0.00000 0.00000 0.01197 0.01199 1.55640 A13 2.09722 0.00005 0.00000 -0.00357 -0.00341 2.09380 A14 1.72299 -0.00005 0.00000 0.01566 0.01447 1.73746 A15 2.11490 -0.00008 0.00000 -0.00074 -0.00072 2.11418 A16 1.77347 0.00009 0.00000 0.00397 0.00475 1.77822 A17 2.00248 0.00003 0.00000 0.00225 0.00219 2.00467 A18 1.55921 -0.00004 0.00000 -0.01529 -0.01517 1.54404 A19 1.56275 -0.00008 0.00000 0.01333 0.01441 1.57716 A20 1.60364 0.00010 0.00000 -0.02527 -0.02412 1.57952 A21 1.91032 -0.00004 0.00000 0.01436 0.01159 1.92191 A22 2.01406 -0.00009 0.00000 -0.00679 -0.00683 2.00723 A23 2.09663 0.00009 0.00000 -0.00113 -0.00106 2.09558 A24 2.09122 0.00000 0.00000 0.00599 0.00622 2.09745 A25 1.92492 -0.00016 0.00000 -0.00654 -0.00930 1.91562 A26 1.58708 0.00010 0.00000 -0.02106 -0.01989 1.56719 A27 1.56827 0.00002 0.00000 0.02608 0.02727 1.59553 A28 2.08968 0.00000 0.00000 0.00844 0.00856 2.09823 A29 2.09801 0.00003 0.00000 -0.00439 -0.00426 2.09374 A30 2.01222 -0.00001 0.00000 -0.00356 -0.00353 2.00869 D1 -0.00499 -0.00006 0.00000 0.00964 0.00962 0.00463 D2 2.95490 0.00002 0.00000 0.01607 0.01569 2.97059 D3 -2.96541 -0.00021 0.00000 -0.00296 -0.00264 -2.96805 D4 -0.00552 -0.00012 0.00000 0.00348 0.00344 -0.00209 D5 -0.01484 -0.00010 0.00000 -0.00029 -0.00047 -0.01531 D6 -1.92974 -0.00001 0.00000 0.01091 0.01052 -1.91922 D7 2.70651 -0.00011 0.00000 0.00846 0.00866 2.71517 D8 2.94330 0.00007 0.00000 0.01265 0.01211 2.95540 D9 1.02840 0.00016 0.00000 0.02385 0.02310 1.05149 D10 -0.61854 0.00006 0.00000 0.02140 0.02124 -0.59730 D11 -2.95649 -0.00007 0.00000 0.00474 0.00526 -2.95123 D12 -1.05504 0.00002 0.00000 0.01871 0.01945 -1.03559 D13 0.59494 -0.00007 0.00000 0.01012 0.01025 0.60519 D14 0.00113 0.00002 0.00000 0.01136 0.01151 0.01264 D15 1.90259 0.00011 0.00000 0.02533 0.02569 1.92828 D16 -2.73062 0.00002 0.00000 0.01674 0.01650 -2.71413 D17 -0.82728 -0.00019 0.00000 -0.10971 -0.10940 -0.93668 D18 -2.96236 -0.00019 0.00000 -0.10787 -0.10787 -3.07022 D19 1.30859 -0.00018 0.00000 -0.10464 -0.10436 1.20422 D20 -2.98114 -0.00017 0.00000 -0.11270 -0.11259 -3.09373 D21 1.16697 -0.00017 0.00000 -0.11086 -0.11106 1.05592 D22 -0.84527 -0.00016 0.00000 -0.10763 -0.10755 -0.95282 D23 1.29611 -0.00023 0.00000 -0.11611 -0.11601 1.18010 D24 -0.83897 -0.00023 0.00000 -0.11427 -0.11447 -0.95344 D25 -2.85121 -0.00022 0.00000 -0.11104 -0.11097 -2.96218 D26 3.10892 -0.00016 0.00000 -0.09962 -0.09962 3.00931 D27 -1.16022 -0.00026 0.00000 -0.10615 -0.10633 -1.26655 D28 0.98011 -0.00022 0.00000 -0.10692 -0.10720 0.87291 D29 -1.02055 -0.00010 0.00000 -0.09673 -0.09656 -1.11712 D30 0.99349 -0.00019 0.00000 -0.10326 -0.10328 0.89021 D31 3.13382 -0.00016 0.00000 -0.10403 -0.10415 3.02968 D32 0.98898 -0.00007 0.00000 -0.09748 -0.09730 0.89168 D33 3.00302 -0.00016 0.00000 -0.10401 -0.10402 2.89900 D34 -1.13983 -0.00013 0.00000 -0.10478 -0.10489 -1.24472 D35 -0.08764 -0.00004 0.00000 0.12293 0.12295 0.03531 D36 1.71639 -0.00002 0.00000 0.09629 0.09595 1.81234 D37 -1.87218 0.00003 0.00000 0.09664 0.09701 -1.77517 D38 -1.85481 0.00004 0.00000 0.09729 0.09762 -1.75719 D39 -0.05078 0.00006 0.00000 0.07065 0.07062 0.01984 D40 2.64384 0.00011 0.00000 0.07100 0.07168 2.71552 D41 1.72817 0.00006 0.00000 0.10389 0.10356 1.83173 D42 -2.75099 0.00008 0.00000 0.07725 0.07656 -2.67443 D43 -0.05637 0.00013 0.00000 0.07760 0.07762 0.02125 Item Value Threshold Converged? Maximum Force 0.001967 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.208423 0.001800 NO RMS Displacement 0.057330 0.001200 NO Predicted change in Energy=-2.605901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434159 0.813999 0.408932 2 1 0 -4.429867 0.730380 0.873008 3 6 0 -2.895749 2.088906 0.212961 4 1 0 -3.485876 2.962125 0.534216 5 6 0 -2.673629 -0.318618 0.219964 6 1 0 -3.050271 -1.298963 0.542818 7 6 0 -1.580468 2.258869 -0.175025 8 1 0 -1.125790 3.259057 -0.150465 9 6 0 -0.608887 1.297771 1.445270 10 1 0 0.358336 1.387831 0.927876 11 1 0 -0.861679 2.138341 2.107994 12 6 0 -1.164839 0.051997 1.661152 13 1 0 -0.635085 -0.855050 1.333964 14 1 0 -1.877666 -0.096016 2.485482 15 1 0 -1.090517 1.544347 -0.854122 16 1 0 -1.897154 -0.356828 -0.559800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101723 0.000000 3 C 1.397740 2.152852 0.000000 4 H 2.152397 2.446749 1.101801 0.000000 5 C 1.377294 2.147379 2.417759 3.394374 0.000000 6 H 2.151721 2.475993 3.407394 4.283304 1.098712 7 C 2.421740 3.399077 1.381805 2.151319 2.827448 8 H 3.408782 4.284696 2.152693 2.475270 3.915709 9 C 3.047982 3.905036 2.715552 3.446326 2.894347 10 H 3.870607 4.833439 3.404656 4.172689 3.550481 11 H 3.355346 4.029827 2.780474 3.168881 3.589494 12 C 2.701577 3.426629 3.040116 3.889222 2.119157 13 H 3.387658 4.138410 3.877387 4.830883 2.384201 14 H 2.750065 3.129973 3.312813 3.968124 2.411572 15 H 2.760683 3.846658 2.166581 3.110518 2.670308 16 H 2.161403 3.106379 2.752448 3.838796 1.101093 6 7 8 9 10 6 H 0.000000 7 C 3.915838 0.000000 8 H 4.995979 1.098958 0.000000 9 C 3.676656 2.119678 2.580737 0.000000 10 H 4.357261 2.394589 2.620484 1.100603 0.000000 11 H 4.365176 2.396531 2.535034 1.099848 1.855905 12 C 2.574998 2.900789 3.683573 1.381173 2.154578 13 H 2.579940 3.587101 4.401159 2.155856 2.486425 14 H 2.568272 3.565405 4.332442 2.152785 3.102845 15 H 3.725116 1.100802 1.853808 2.362196 2.301996 16 H 1.852852 2.662746 3.719836 2.901316 3.216247 11 12 13 14 15 11 H 0.000000 12 C 2.155088 0.000000 13 H 3.100139 1.100194 0.000000 14 H 2.483361 1.099797 1.856377 0.000000 15 H 3.029740 2.925617 3.279062 3.803071 0.000000 16 H 3.796736 2.374036 2.329675 3.056492 2.086087 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 1.255184 -0.695060 -0.283638 2 1 0 1.848355 -1.222166 -1.047903 3 6 0 1.250511 0.702651 -0.291309 4 1 0 1.836922 1.224501 -1.064460 5 6 0 0.391740 -1.407189 0.519029 6 1 0 0.283169 -2.492825 0.389512 7 6 0 0.377826 1.420186 0.504272 8 1 0 0.263374 2.502999 0.355523 9 6 0 -1.464436 0.680377 -0.238551 10 1 0 -2.006908 1.210214 0.559148 11 1 0 -1.330132 1.252142 -1.168451 12 6 0 -1.446315 -0.700445 -0.263847 13 1 0 -1.988755 -1.275473 0.501351 14 1 0 -1.277268 -1.230262 -1.212673 15 1 0 0.087528 1.056897 1.502026 16 1 0 0.096656 -1.029154 1.510200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3799330 3.8636896 2.4569753 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 142.2446972439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001491 -0.000596 -0.004771 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) = 0.111711971567 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.003237409 0.003251608 0.000191422 2 1 -0.000151184 0.000294712 0.000374367 3 6 0.000512087 0.000980467 -0.000008089 4 1 -0.000023294 -0.000024611 0.000123772 5 6 0.002358801 -0.003795792 -0.001158600 6 1 -0.000138182 -0.000089715 0.000040430 7 6 -0.000968032 0.000007213 -0.000580683 8 1 0.000117955 -0.000192024 0.000044271 9 6 0.001386084 0.001289731 0.000569613 10 1 -0.000127151 -0.000210346 0.000026216 11 1 -0.000391354 -0.000123804 -0.000055256 12 6 0.000161224 -0.001199475 0.000747432 13 1 0.000131647 0.000102722 -0.000330575 14 1 -0.000154000 0.000002784 -0.000123714 15 1 0.000153010 0.000186202 -0.000144085 16 1 0.000369797 -0.000479671 0.000283481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795792 RMS 0.001042012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004971685 RMS 0.000591360 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 24 25 28 29 33 34 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09116 0.00173 0.01089 0.01219 0.01272 Eigenvalues --- 0.01696 0.01923 0.02393 0.02954 0.03063 Eigenvalues --- 0.03416 0.03661 0.04005 0.04338 0.04395 Eigenvalues --- 0.05049 0.05373 0.05903 0.06264 0.06621 Eigenvalues --- 0.06969 0.08014 0.09831 0.10336 0.10566 Eigenvalues --- 0.10765 0.15632 0.16996 0.38537 0.38715 Eigenvalues --- 0.38767 0.38870 0.39921 0.40471 0.40712 Eigenvalues --- 0.41435 0.41831 0.42533 0.49739 0.56648 Eigenvalues --- 0.60305 0.78677 Eigenvectors required to have negative eigenvalues: R10 R7 D10 D42 D40 1 0.59828 0.55079 0.18404 -0.16203 0.16002 D13 R14 D7 D16 R5 1 -0.15722 -0.15124 0.14750 -0.14675 -0.11436 RFO step: Lambda0=8.821105043D-07 Lambda=-1.14883860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01569888 RMS(Int)= 0.00013460 Iteration 2 RMS(Cart)= 0.00016593 RMS(Int)= 0.00004253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08195 0.00027 0.00000 0.00018 0.00018 2.08214 R2 2.64135 0.00064 0.00000 -0.00066 -0.00063 2.64072 R3 2.60271 0.00497 0.00000 0.00912 0.00914 2.61185 R4 2.08210 0.00003 0.00000 0.00006 0.00006 2.08216 R5 2.61123 0.00001 0.00000 0.00019 0.00020 2.61143 R6 2.07627 0.00014 0.00000 0.00026 0.00026 2.07653 R7 4.00463 0.00050 0.00000 0.00002 0.00001 4.00463 R8 2.08076 0.00008 0.00000 -0.00064 -0.00064 2.08012 R9 2.07673 -0.00012 0.00000 -0.00010 -0.00010 2.07663 R10 4.00561 0.00092 0.00000 -0.00088 -0.00088 4.00473 R11 2.08021 0.00004 0.00000 -0.00001 -0.00001 2.08020 R12 2.07984 -0.00014 0.00000 -0.00069 -0.00069 2.07915 R13 2.07841 -0.00004 0.00000 -0.00039 -0.00039 2.07802 R14 2.61004 0.00135 0.00000 0.00360 0.00358 2.61361 R15 2.07906 0.00008 0.00000 0.00003 0.00003 2.07909 R16 2.07831 0.00001 0.00000 -0.00030 -0.00030 2.07802 A1 2.06738 -0.00010 0.00000 -0.00086 -0.00086 2.06651 A2 2.08798 0.00048 0.00000 0.00039 0.00040 2.08838 A3 2.11547 -0.00043 0.00000 -0.00063 -0.00066 2.11481 A4 2.06655 -0.00019 0.00000 -0.00024 -0.00023 2.06632 A5 2.11556 0.00021 0.00000 -0.00060 -0.00063 2.11493 A6 2.08771 -0.00002 0.00000 0.00052 0.00054 2.08825 A7 2.09919 0.00008 0.00000 -0.00476 -0.00476 2.09443 A8 1.72746 -0.00029 0.00000 0.00621 0.00613 1.73359 A9 2.11192 0.00019 0.00000 0.00420 0.00420 2.11612 A10 1.77244 0.00018 0.00000 0.00093 0.00100 1.77344 A11 2.00300 -0.00016 0.00000 -0.00020 -0.00021 2.00279 A12 1.55640 -0.00017 0.00000 -0.00504 -0.00505 1.55135 A13 2.09380 -0.00020 0.00000 0.00022 0.00023 2.09403 A14 1.73746 0.00031 0.00000 -0.00276 -0.00285 1.73461 A15 2.11418 0.00030 0.00000 0.00242 0.00242 2.11660 A16 1.77822 -0.00021 0.00000 -0.00403 -0.00397 1.77425 A17 2.00467 -0.00011 0.00000 -0.00242 -0.00242 2.00226 A18 1.54404 -0.00005 0.00000 0.00657 0.00658 1.55063 A19 1.57716 0.00022 0.00000 -0.00265 -0.00258 1.57458 A20 1.57952 -0.00032 0.00000 0.00559 0.00568 1.58519 A21 1.92191 0.00012 0.00000 -0.00271 -0.00291 1.91900 A22 2.00723 0.00019 0.00000 0.00453 0.00453 2.01176 A23 2.09558 -0.00024 0.00000 -0.00157 -0.00156 2.09402 A24 2.09745 0.00005 0.00000 -0.00259 -0.00258 2.09486 A25 1.91562 0.00011 0.00000 0.00302 0.00282 1.91844 A26 1.56719 -0.00023 0.00000 0.00622 0.00631 1.57350 A27 1.59553 0.00003 0.00000 -0.00902 -0.00893 1.58660 A28 2.09823 0.00008 0.00000 -0.00364 -0.00364 2.09459 A29 2.09374 -0.00014 0.00000 0.00082 0.00083 2.09458 A30 2.00869 0.00011 0.00000 0.00287 0.00288 2.01157 D1 0.00463 0.00004 0.00000 -0.00413 -0.00414 0.00049 D2 2.97059 0.00000 0.00000 -0.00616 -0.00619 2.96440 D3 -2.96805 0.00026 0.00000 0.00326 0.00328 -2.96477 D4 -0.00209 0.00022 0.00000 0.00123 0.00122 -0.00086 D5 -0.01531 0.00012 0.00000 0.00381 0.00379 -0.01152 D6 -1.91922 0.00006 0.00000 0.00026 0.00023 -1.91899 D7 2.71517 0.00040 0.00000 0.00155 0.00157 2.71673 D8 2.95540 -0.00016 0.00000 -0.00379 -0.00383 2.95157 D9 1.05149 -0.00022 0.00000 -0.00733 -0.00739 1.04410 D10 -0.59730 0.00012 0.00000 -0.00604 -0.00606 -0.60336 D11 -2.95123 0.00011 0.00000 0.00012 0.00016 -2.95107 D12 -1.03559 -0.00002 0.00000 -0.00656 -0.00650 -1.04209 D13 0.60519 0.00018 0.00000 0.00005 0.00006 0.60526 D14 0.01264 0.00005 0.00000 -0.00201 -0.00200 0.01064 D15 1.92828 -0.00007 0.00000 -0.00868 -0.00866 1.91962 D16 -2.71413 0.00012 0.00000 -0.00207 -0.00209 -2.71622 D17 -0.93668 0.00020 0.00000 0.02970 0.02972 -0.90696 D18 -3.07022 0.00020 0.00000 0.03036 0.03035 -3.03987 D19 1.20422 0.00009 0.00000 0.02739 0.02741 1.23163 D20 -3.09373 0.00016 0.00000 0.03233 0.03233 -3.06140 D21 1.05592 0.00015 0.00000 0.03298 0.03296 1.08888 D22 -0.95282 0.00005 0.00000 0.03002 0.03002 -0.92280 D23 1.18010 0.00034 0.00000 0.03357 0.03357 1.21367 D24 -0.95344 0.00034 0.00000 0.03422 0.03420 -0.91924 D25 -2.96218 0.00023 0.00000 0.03126 0.03126 -2.93092 D26 3.00931 0.00019 0.00000 0.02632 0.02632 3.03563 D27 -1.26655 0.00038 0.00000 0.03089 0.03087 -1.23568 D28 0.87291 0.00033 0.00000 0.02985 0.02983 0.90274 D29 -1.11712 0.00002 0.00000 0.02418 0.02419 -1.09292 D30 0.89021 0.00020 0.00000 0.02874 0.02874 0.91895 D31 3.02968 0.00015 0.00000 0.02771 0.02770 3.05738 D32 0.89168 -0.00012 0.00000 0.02287 0.02288 0.91455 D33 2.89900 0.00006 0.00000 0.02743 0.02743 2.92643 D34 -1.24472 0.00001 0.00000 0.02640 0.02639 -1.21833 D35 0.03531 0.00037 0.00000 -0.03294 -0.03294 0.00237 D36 1.81234 0.00019 0.00000 -0.02488 -0.02491 1.78742 D37 -1.77517 0.00033 0.00000 -0.02404 -0.02401 -1.79918 D38 -1.75719 0.00013 0.00000 -0.02697 -0.02694 -1.78413 D39 0.01984 -0.00005 0.00000 -0.01891 -0.01892 0.00092 D40 2.71552 0.00009 0.00000 -0.01807 -0.01802 2.69750 D41 1.83173 0.00007 0.00000 -0.02903 -0.02906 1.80267 D42 -2.67443 -0.00011 0.00000 -0.02098 -0.02103 -2.69546 D43 0.02125 0.00004 0.00000 -0.02013 -0.02013 0.00112 Item Value Threshold Converged? Maximum Force 0.004972 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.058645 0.001800 NO RMS Displacement 0.015693 0.001200 NO Predicted change in Energy=-5.823710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437540 0.820614 0.409308 2 1 0 -4.431223 0.744165 0.879154 3 6 0 -2.893229 2.091905 0.208579 4 1 0 -3.478584 2.968905 0.528361 5 6 0 -2.678589 -0.319729 0.225207 6 1 0 -3.062327 -1.294597 0.556645 7 6 0 -1.576933 2.253318 -0.179994 8 1 0 -1.116692 3.250986 -0.159316 9 6 0 -0.615681 1.304391 1.452978 10 1 0 0.356196 1.411414 0.948472 11 1 0 -0.892713 2.134429 2.118936 12 6 0 -1.155888 0.046952 1.652710 13 1 0 -0.613541 -0.846067 1.307992 14 1 0 -1.863557 -0.123031 2.477038 15 1 0 -1.088522 1.534954 -0.856131 16 1 0 -1.904479 -0.370462 -0.555715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101819 0.000000 3 C 1.397407 2.152092 0.000000 4 H 2.151978 2.445413 1.101830 0.000000 5 C 1.382130 2.152032 2.421224 3.398088 0.000000 6 H 2.153279 2.476780 3.408539 4.283867 1.098851 7 C 2.421110 3.397986 1.381911 2.151769 2.828145 8 H 3.408281 4.283538 2.152882 2.476087 3.916298 9 C 3.047322 3.898909 2.712182 3.438274 2.898409 10 H 3.877135 4.834192 3.401363 4.160266 3.567897 11 H 3.335428 3.998869 2.766467 3.148493 3.577493 12 C 2.711187 3.436905 3.047244 3.898318 2.119160 13 H 3.400064 4.157817 3.877804 4.834285 2.390372 14 H 2.764669 3.146136 3.333477 3.995712 2.402855 15 H 2.762156 3.848404 2.168126 3.112143 2.671601 16 H 2.167996 3.112182 2.761344 3.847648 1.100754 6 7 8 9 10 6 H 0.000000 7 C 3.916214 0.000000 8 H 4.996041 1.098905 0.000000 9 C 3.680249 2.119213 2.576768 0.000000 10 H 4.377480 2.391490 2.603962 1.100239 0.000000 11 H 4.348126 2.401535 2.547017 1.099641 1.858093 12 C 2.575971 2.898988 3.681142 1.383065 2.155019 13 H 2.600434 3.570492 4.380867 2.155342 2.483116 14 H 2.549025 3.576171 4.346511 2.154861 3.101344 15 H 3.728029 1.100797 1.852327 2.368274 2.314965 16 H 1.852561 2.670706 3.727281 2.915644 3.247816 11 12 13 14 15 11 H 0.000000 12 C 2.155038 0.000000 13 H 3.101440 1.100207 0.000000 14 H 2.483324 1.099638 1.857953 0.000000 15 H 3.041174 2.917700 3.252429 3.802579 0.000000 16 H 3.801567 2.368917 2.316490 3.043105 2.094432 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 1.254110 -0.700690 -0.286556 2 1 0 1.841410 -1.225906 -1.056772 3 6 0 1.256613 0.696715 -0.286679 4 1 0 1.845478 1.219504 -1.057366 5 6 0 0.381326 -1.414416 0.512897 6 1 0 0.267856 -2.498194 0.371390 7 6 0 0.385898 1.413724 0.511714 8 1 0 0.276466 2.497839 0.369191 9 6 0 -1.455337 0.693524 -0.251326 10 1 0 -1.999407 1.242962 0.531382 11 1 0 -1.300115 1.244722 -1.190100 12 6 0 -1.456846 -0.689540 -0.252947 13 1 0 -2.002640 -1.240149 0.527691 14 1 0 -1.301751 -1.238600 -1.192990 15 1 0 0.090776 1.048175 1.507219 16 1 0 0.087349 -1.046254 1.507730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768582 3.8575602 2.4539537 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 142.1967596325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000497 0.000432 0.003761 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654964445 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 0.000120750 -0.000201778 -0.000113161 2 1 0.000008309 -0.000016547 0.000000954 3 6 0.000034572 -0.000066021 0.000094550 4 1 -0.000001686 0.000015315 -0.000019546 5 6 -0.000060354 0.000210583 0.000168762 6 1 -0.000024703 -0.000007478 -0.000011359 7 6 0.000089494 0.000023614 -0.000019573 8 1 0.000015118 -0.000000877 0.000016662 9 6 -0.000053072 -0.000048160 -0.000035120 10 1 -0.000014042 -0.000002527 -0.000002014 11 1 -0.000018439 -0.000033055 0.000017351 12 6 -0.000052964 0.000085350 -0.000071836 13 1 0.000038504 0.000024083 -0.000017240 14 1 -0.000006135 0.000024025 -0.000000874 15 1 -0.000054635 -0.000004880 0.000005336 16 1 -0.000020715 -0.000001647 -0.000012892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210583 RMS 0.000064622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259397 RMS 0.000036962 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 24 25 27 28 29 33 34 35 36 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08977 0.00157 0.01151 0.01267 0.01298 Eigenvalues --- 0.01717 0.01929 0.02403 0.02983 0.03063 Eigenvalues --- 0.03429 0.03657 0.04008 0.04334 0.04383 Eigenvalues --- 0.05064 0.05371 0.05887 0.06227 0.06631 Eigenvalues --- 0.06957 0.07849 0.09812 0.10329 0.10523 Eigenvalues --- 0.10685 0.15562 0.16983 0.38540 0.38715 Eigenvalues --- 0.38767 0.38871 0.39932 0.40498 0.40745 Eigenvalues --- 0.41444 0.41843 0.42535 0.50104 0.56778 Eigenvalues --- 0.60324 0.78836 Eigenvectors required to have negative eigenvalues: R10 R7 D10 D40 D42 1 0.60277 0.54540 0.18200 0.16403 -0.16061 D13 R14 D16 D7 R5 1 -0.15666 -0.15468 -0.14713 0.14506 -0.11233 RFO step: Lambda0=5.054443028D-08 Lambda=-8.21236780D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148103 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 -0.00001 0.00000 0.00004 0.00004 2.08218 R2 2.64072 0.00001 0.00000 0.00017 0.00017 2.64089 R3 2.61185 -0.00026 0.00000 -0.00071 -0.00071 2.61113 R4 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R5 2.61143 0.00000 0.00000 -0.00007 -0.00007 2.61136 R6 2.07653 0.00001 0.00000 0.00009 0.00009 2.07662 R7 4.00463 -0.00008 0.00000 0.00053 0.00053 4.00516 R8 2.08012 -0.00001 0.00000 0.00004 0.00004 2.08017 R9 2.07663 0.00001 0.00000 -0.00004 -0.00004 2.07659 R10 4.00473 -0.00008 0.00000 0.00031 0.00031 4.00504 R11 2.08020 -0.00002 0.00000 -0.00008 -0.00008 2.08012 R12 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R13 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R14 2.61361 -0.00013 0.00000 -0.00042 -0.00042 2.61320 R15 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.06651 0.00001 0.00000 -0.00023 -0.00023 2.06628 A2 2.08838 -0.00003 0.00000 -0.00022 -0.00022 2.08816 A3 2.11481 0.00002 0.00000 0.00035 0.00035 2.11516 A4 2.06632 0.00000 0.00000 0.00006 0.00006 2.06638 A5 2.11493 0.00002 0.00000 0.00017 0.00017 2.11510 A6 2.08825 -0.00002 0.00000 -0.00006 -0.00006 2.08819 A7 2.09443 -0.00001 0.00000 -0.00002 -0.00002 2.09441 A8 1.73359 -0.00001 0.00000 0.00018 0.00018 1.73377 A9 2.11612 0.00000 0.00000 0.00009 0.00009 2.11621 A10 1.77344 0.00003 0.00000 0.00060 0.00060 1.77404 A11 2.00279 0.00000 0.00000 -0.00021 -0.00021 2.00258 A12 1.55135 0.00001 0.00000 -0.00044 -0.00044 1.55091 A13 2.09403 0.00003 0.00000 0.00031 0.00031 2.09434 A14 1.73461 -0.00006 0.00000 -0.00100 -0.00100 1.73361 A15 2.11660 -0.00003 0.00000 -0.00058 -0.00058 2.11603 A16 1.77425 0.00001 0.00000 -0.00010 -0.00010 1.77415 A17 2.00226 0.00001 0.00000 0.00054 0.00054 2.00280 A18 1.55063 0.00004 0.00000 0.00042 0.00042 1.55105 A19 1.57458 -0.00001 0.00000 -0.00076 -0.00076 1.57382 A20 1.58519 0.00002 0.00000 0.00073 0.00073 1.58592 A21 1.91900 0.00000 0.00000 -0.00030 -0.00030 1.91870 A22 2.01176 0.00001 0.00000 0.00030 0.00030 2.01206 A23 2.09402 0.00001 0.00000 0.00024 0.00024 2.09426 A24 2.09486 -0.00003 0.00000 -0.00038 -0.00038 2.09449 A25 1.91844 0.00004 0.00000 0.00059 0.00059 1.91903 A26 1.57350 0.00001 0.00000 0.00049 0.00049 1.57399 A27 1.58660 -0.00002 0.00000 -0.00119 -0.00119 1.58541 A28 2.09459 -0.00003 0.00000 -0.00050 -0.00050 2.09409 A29 2.09458 0.00000 0.00000 0.00015 0.00015 2.09473 A30 2.01157 0.00003 0.00000 0.00042 0.00042 2.01199 D1 0.00049 -0.00001 0.00000 -0.00100 -0.00100 -0.00050 D2 2.96440 0.00000 0.00000 0.00014 0.00014 2.96454 D3 -2.96477 0.00001 0.00000 -0.00033 -0.00033 -2.96510 D4 -0.00086 0.00002 0.00000 0.00081 0.00081 -0.00005 D5 -0.01152 0.00002 0.00000 0.00037 0.00037 -0.01115 D6 -1.91899 -0.00001 0.00000 -0.00048 -0.00048 -1.91947 D7 2.71673 -0.00001 0.00000 -0.00009 -0.00009 2.71665 D8 2.95157 0.00000 0.00000 -0.00031 -0.00031 2.95126 D9 1.04410 -0.00002 0.00000 -0.00116 -0.00116 1.04294 D10 -0.60336 -0.00003 0.00000 -0.00077 -0.00077 -0.60413 D11 -2.95107 0.00001 0.00000 -0.00050 -0.00050 -2.95157 D12 -1.04209 -0.00001 0.00000 -0.00117 -0.00117 -1.04326 D13 0.60526 -0.00001 0.00000 -0.00141 -0.00141 0.60385 D14 0.01064 0.00003 0.00000 0.00067 0.00067 0.01131 D15 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 D16 -2.71622 0.00001 0.00000 -0.00025 -0.00025 -2.71647 D17 -0.90696 0.00000 0.00000 0.00289 0.00289 -0.90407 D18 -3.03987 0.00002 0.00000 0.00309 0.00309 -3.03678 D19 1.23163 -0.00001 0.00000 0.00268 0.00268 1.23431 D20 -3.06140 0.00000 0.00000 0.00265 0.00265 -3.05875 D21 1.08888 0.00002 0.00000 0.00285 0.00285 1.09173 D22 -0.92280 -0.00001 0.00000 0.00244 0.00244 -0.92036 D23 1.21367 -0.00001 0.00000 0.00292 0.00292 1.21659 D24 -0.91924 0.00001 0.00000 0.00312 0.00312 -0.91612 D25 -2.93092 -0.00001 0.00000 0.00270 0.00270 -2.92821 D26 3.03563 -0.00002 0.00000 0.00250 0.00250 3.03812 D27 -1.23568 0.00000 0.00000 0.00279 0.00279 -1.23289 D28 0.90274 -0.00002 0.00000 0.00263 0.00263 0.90537 D29 -1.09292 0.00000 0.00000 0.00244 0.00244 -1.09048 D30 0.91895 0.00001 0.00000 0.00274 0.00274 0.92169 D31 3.05738 -0.00001 0.00000 0.00257 0.00257 3.05995 D32 0.91455 0.00001 0.00000 0.00308 0.00309 0.91764 D33 2.92643 0.00003 0.00000 0.00338 0.00338 2.92981 D34 -1.21833 0.00001 0.00000 0.00322 0.00322 -1.21512 D35 0.00237 -0.00002 0.00000 -0.00314 -0.00314 -0.00077 D36 1.78742 0.00000 0.00000 -0.00238 -0.00238 1.78504 D37 -1.79918 -0.00002 0.00000 -0.00211 -0.00211 -1.80130 D38 -1.78413 -0.00001 0.00000 -0.00211 -0.00211 -1.78625 D39 0.00092 0.00001 0.00000 -0.00135 -0.00135 -0.00043 D40 2.69750 0.00000 0.00000 -0.00108 -0.00108 2.69642 D41 1.80267 -0.00001 0.00000 -0.00262 -0.00262 1.80005 D42 -2.69546 0.00001 0.00000 -0.00186 -0.00186 -2.69732 D43 0.00112 0.00000 0.00000 -0.00159 -0.00159 -0.00047 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005309 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-3.854558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437377 0.820798 0.409380 2 1 0 -4.430948 0.745004 0.879619 3 6 0 -2.892491 2.091942 0.208641 4 1 0 -3.477668 2.969263 0.527902 5 6 0 -2.679413 -0.319816 0.225729 6 1 0 -3.063842 -1.294336 0.557551 7 6 0 -1.576376 2.253008 -0.180557 8 1 0 -1.115642 3.250434 -0.160407 9 6 0 -0.616322 1.304966 1.453845 10 1 0 0.355818 1.413878 0.950298 11 1 0 -0.895522 2.133912 2.120247 12 6 0 -1.155110 0.046902 1.651931 13 1 0 -0.611589 -0.844763 1.305517 14 1 0 -1.862498 -0.125083 2.476078 15 1 0 -1.088716 1.533637 -0.856095 16 1 0 -1.905605 -0.371598 -0.555455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397499 2.152046 0.000000 4 H 2.152109 2.445358 1.101841 0.000000 5 C 1.381752 2.151579 2.421212 3.398023 0.000000 6 H 2.152968 2.476210 3.408515 4.283737 1.098900 7 C 2.421276 3.398034 1.381874 2.151708 2.828636 8 H 3.408555 4.283701 2.153020 2.476287 3.916780 9 C 3.046913 3.898033 2.711237 3.437230 2.899056 10 H 3.877199 4.833790 3.400197 4.158517 3.569779 11 H 3.333521 3.995931 2.764757 3.146562 3.576625 12 C 2.711382 3.437285 3.046927 3.898450 2.119441 13 H 3.400328 4.158876 3.876839 4.833827 2.391110 14 H 2.765172 3.146851 3.334269 3.997391 2.401945 15 H 2.761481 3.847748 2.167711 3.111842 2.671319 16 H 2.167727 3.111848 2.761668 3.847908 1.100776 6 7 8 9 10 6 H 0.000000 7 C 3.916760 0.000000 8 H 4.996587 1.098882 0.000000 9 C 3.681042 2.119376 2.576815 0.000000 10 H 4.379811 2.390888 2.602268 1.100218 0.000000 11 H 4.347012 2.402383 2.548815 1.099634 1.858248 12 C 2.576789 2.898686 3.680862 1.382844 2.154952 13 H 2.602905 3.568671 4.378772 2.154846 2.482643 14 H 2.547769 3.576994 4.347753 2.154751 3.101182 15 H 3.727861 1.100753 1.852593 2.368812 2.316048 16 H 1.852496 2.671609 3.728166 2.917260 3.251038 11 12 13 14 15 11 H 0.000000 12 C 2.154604 0.000000 13 H 3.101114 1.100220 0.000000 14 H 2.482884 1.099633 1.858204 0.000000 15 H 3.042412 2.916331 3.249155 3.801771 0.000000 16 H 3.802266 2.368742 2.315508 3.041845 2.094662 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 1.255436 -0.698011 -0.286752 2 1 0 1.843610 -1.221467 -1.057529 3 6 0 1.254607 0.699488 -0.286614 4 1 0 1.842517 1.223890 -1.056950 5 6 0 0.384719 -1.414180 0.512117 6 1 0 0.273911 -2.498193 0.369926 7 6 0 0.382889 1.414456 0.512451 8 1 0 0.271026 2.498394 0.370654 9 6 0 -1.456399 0.690674 -0.252346 10 1 0 -2.001619 1.240707 0.529113 11 1 0 -1.301101 1.240272 -1.192038 12 6 0 -1.455714 -0.692170 -0.251781 13 1 0 -2.000108 -1.241935 0.530444 14 1 0 -1.300339 -1.242612 -1.190964 15 1 0 0.088680 1.047028 1.507487 16 1 0 0.090194 -1.047633 1.507409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762620 3.8582645 2.4540590 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 142.1989854418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000042 -0.000051 -0.001021 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654670709 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040691 0.000040632 0.000026552 2 1 -0.000009100 0.000003797 0.000001743 3 6 0.000051298 0.000037539 -0.000048473 4 1 0.000004083 -0.000004531 0.000015357 5 6 0.000012215 -0.000073555 -0.000059059 6 1 0.000007280 0.000006357 0.000003654 7 6 -0.000097612 0.000007098 -0.000010410 8 1 0.000010422 -0.000008451 0.000005782 9 6 0.000016031 0.000001633 0.000036003 10 1 -0.000008117 0.000007974 -0.000008824 11 1 0.000003422 0.000011700 -0.000009232 12 6 0.000045599 -0.000031627 0.000040659 13 1 -0.000013116 -0.000010708 -0.000003610 14 1 -0.000003009 0.000008233 -0.000002560 15 1 0.000019325 0.000001162 0.000003451 16 1 0.000001970 0.000002748 0.000008969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097612 RMS 0.000027921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074706 RMS 0.000013356 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 24 25 27 28 29 33 34 35 36 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08927 0.00144 0.01111 0.01266 0.01291 Eigenvalues --- 0.01655 0.01962 0.02470 0.02940 0.03052 Eigenvalues --- 0.03437 0.03649 0.03991 0.04361 0.04388 Eigenvalues --- 0.05115 0.05375 0.05863 0.06202 0.06636 Eigenvalues --- 0.06939 0.07827 0.09807 0.10334 0.10529 Eigenvalues --- 0.10613 0.15561 0.16980 0.38543 0.38715 Eigenvalues --- 0.38767 0.38872 0.39934 0.40507 0.40757 Eigenvalues --- 0.41448 0.41846 0.42534 0.50251 0.56856 Eigenvalues --- 0.60374 0.78978 Eigenvectors required to have negative eigenvalues: R10 R7 D10 D42 D40 1 0.60236 0.54583 0.18052 -0.16613 0.15939 D13 R14 D16 D7 R5 1 -0.15635 -0.15591 -0.14538 0.14385 -0.11075 RFO step: Lambda0=2.574117385D-08 Lambda=-7.56104966D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032668 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R2 2.64089 0.00002 0.00000 -0.00004 -0.00004 2.64085 R3 2.61113 0.00007 0.00000 0.00020 0.00020 2.61133 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61136 -0.00005 0.00000 -0.00004 -0.00004 2.61133 R6 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R7 4.00516 0.00004 0.00000 -0.00032 -0.00032 4.00484 R8 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00504 0.00003 0.00000 -0.00015 -0.00015 4.00489 R11 2.08012 0.00001 0.00000 0.00002 0.00002 2.08014 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61320 0.00003 0.00000 0.00012 0.00012 2.61332 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.06628 0.00000 0.00000 0.00006 0.00006 2.06635 A2 2.08816 0.00001 0.00000 0.00003 0.00003 2.08820 A3 2.11516 -0.00001 0.00000 -0.00008 -0.00008 2.11508 A4 2.06638 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A5 2.11510 0.00000 0.00000 -0.00004 -0.00004 2.11506 A6 2.08819 0.00000 0.00000 0.00002 0.00002 2.08821 A7 2.09441 0.00000 0.00000 -0.00005 -0.00005 2.09436 A8 1.73377 0.00000 0.00000 0.00003 0.00003 1.73380 A9 2.11621 0.00000 0.00000 -0.00004 -0.00004 2.11617 A10 1.77404 -0.00001 0.00000 -0.00013 -0.00013 1.77391 A11 2.00258 0.00000 0.00000 0.00006 0.00006 2.00264 A12 1.55091 0.00000 0.00000 0.00017 0.00017 1.55107 A13 2.09434 0.00000 0.00000 0.00002 0.00002 2.09437 A14 1.73361 0.00002 0.00000 0.00017 0.00017 1.73378 A15 2.11603 0.00001 0.00000 0.00015 0.00015 2.11617 A16 1.77415 -0.00001 0.00000 -0.00017 -0.00017 1.77398 A17 2.00280 -0.00001 0.00000 -0.00017 -0.00017 2.00263 A18 1.55105 -0.00001 0.00000 -0.00001 -0.00001 1.55103 A19 1.57382 -0.00001 0.00000 0.00003 0.00003 1.57385 A20 1.58592 -0.00001 0.00000 -0.00013 -0.00013 1.58579 A21 1.91870 0.00001 0.00000 0.00012 0.00012 1.91882 A22 2.01206 -0.00001 0.00000 -0.00009 -0.00009 2.01197 A23 2.09426 0.00000 0.00000 -0.00001 -0.00001 2.09425 A24 2.09449 0.00001 0.00000 0.00008 0.00008 2.09457 A25 1.91903 -0.00002 0.00000 -0.00017 -0.00017 1.91886 A26 1.57399 -0.00001 0.00000 -0.00007 -0.00007 1.57392 A27 1.58541 0.00001 0.00000 0.00034 0.00034 1.58575 A28 2.09409 0.00002 0.00000 0.00015 0.00015 2.09423 A29 2.09473 -0.00001 0.00000 -0.00018 -0.00018 2.09455 A30 2.01199 0.00000 0.00000 -0.00001 -0.00001 2.01198 D1 -0.00050 0.00001 0.00000 0.00047 0.00047 -0.00004 D2 2.96454 0.00000 0.00000 0.00009 0.00009 2.96463 D3 -2.96510 0.00001 0.00000 0.00037 0.00037 -2.96473 D4 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D5 -0.01115 0.00000 0.00000 -0.00010 -0.00010 -0.01125 D6 -1.91947 0.00000 0.00000 0.00005 0.00005 -1.91941 D7 2.71665 0.00001 0.00000 -0.00016 -0.00016 2.71649 D8 2.95126 0.00000 0.00000 0.00001 0.00001 2.95126 D9 1.04294 0.00000 0.00000 0.00016 0.00016 1.04310 D10 -0.60413 0.00001 0.00000 -0.00005 -0.00005 -0.60418 D11 -2.95157 0.00001 0.00000 0.00027 0.00027 -2.95129 D12 -1.04326 0.00000 0.00000 0.00019 0.00019 -1.04307 D13 0.60385 0.00000 0.00000 0.00031 0.00031 0.60416 D14 0.01131 0.00000 0.00000 -0.00011 -0.00011 0.01119 D15 1.91962 -0.00001 0.00000 -0.00020 -0.00020 1.91942 D16 -2.71647 -0.00001 0.00000 -0.00008 -0.00008 -2.71654 D17 -0.90407 0.00001 0.00000 -0.00055 -0.00055 -0.90462 D18 -3.03678 0.00000 0.00000 -0.00064 -0.00064 -3.03742 D19 1.23431 0.00000 0.00000 -0.00064 -0.00064 1.23368 D20 -3.05875 0.00001 0.00000 -0.00047 -0.00047 -3.05922 D21 1.09173 0.00000 0.00000 -0.00056 -0.00056 1.09117 D22 -0.92036 0.00000 0.00000 -0.00055 -0.00055 -0.92092 D23 1.21659 0.00001 0.00000 -0.00056 -0.00056 1.21603 D24 -0.91612 0.00000 0.00000 -0.00065 -0.00065 -0.91677 D25 -2.92821 0.00000 0.00000 -0.00064 -0.00064 -2.92886 D26 3.03812 0.00001 0.00000 -0.00047 -0.00047 3.03765 D27 -1.23289 0.00000 0.00000 -0.00057 -0.00057 -1.23346 D28 0.90537 0.00001 0.00000 -0.00050 -0.00050 0.90487 D29 -1.09048 0.00001 0.00000 -0.00045 -0.00045 -1.09093 D30 0.92169 0.00000 0.00000 -0.00054 -0.00054 0.92115 D31 3.05995 0.00001 0.00000 -0.00048 -0.00048 3.05948 D32 0.91764 0.00000 0.00000 -0.00063 -0.00063 0.91700 D33 2.92981 -0.00001 0.00000 -0.00073 -0.00073 2.92908 D34 -1.21512 0.00000 0.00000 -0.00066 -0.00066 -1.21578 D35 -0.00077 0.00001 0.00000 0.00063 0.00063 -0.00014 D36 1.78504 0.00000 0.00000 0.00050 0.00050 1.78554 D37 -1.80130 0.00001 0.00000 0.00041 0.00041 -1.80089 D38 -1.78625 0.00001 0.00000 0.00052 0.00052 -1.78573 D39 -0.00043 0.00000 0.00000 0.00039 0.00039 -0.00004 D40 2.69642 0.00001 0.00000 0.00030 0.00030 2.69671 D41 1.80005 0.00000 0.00000 0.00058 0.00058 1.80063 D42 -2.69732 -0.00001 0.00000 0.00046 0.00046 -2.69687 D43 -0.00047 0.00000 0.00000 0.00036 0.00036 -0.00011 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.493462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3818 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3819 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1194 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3828 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3893 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6428 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1898 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.395 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1862 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6446 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.001 -DE/DX = 0.0 ! ! A8 A(1,5,12) 99.3376 -DE/DX = 0.0 ! ! A9 A(1,5,16) 121.2497 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.645 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.7394 -DE/DX = 0.0 ! ! A12 A(12,5,16) 88.8604 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9969 -DE/DX = 0.0 ! ! A14 A(3,7,9) 99.3287 -DE/DX = 0.0 ! ! A15 A(3,7,15) 121.2394 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6512 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.7521 -DE/DX = 0.0 ! ! A18 A(9,7,15) 88.8684 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.1733 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.8666 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9335 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2828 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9924 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0053 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9523 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1829 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8373 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9823 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0192 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2785 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0289 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.8557 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8876 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.639 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -109.9772 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 155.6525 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.0946 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) 59.7563 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -34.6139 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.1124 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -59.7742 -DE/DX = 0.0 ! ! D13 D(1,3,7,15) 34.5979 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 0.6477 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 109.9859 -DE/DX = 0.0 ! ! D16 D(4,3,7,15) -155.642 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) -51.7993 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) -173.9945 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) 70.721 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -175.2533 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 62.5515 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -52.733 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) 69.7053 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) -52.4899 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) -167.7744 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 174.0716 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -70.6394 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) 51.8739 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -62.4799 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 52.809 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 175.3224 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) 52.5766 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) 167.8656 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) -69.6211 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0443 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 102.2754 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) -103.2067 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -102.3444 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0247 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.4932 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 103.1352 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5451 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437377 0.820798 0.409380 2 1 0 -4.430948 0.745004 0.879619 3 6 0 -2.892491 2.091942 0.208641 4 1 0 -3.477668 2.969263 0.527902 5 6 0 -2.679413 -0.319816 0.225729 6 1 0 -3.063842 -1.294336 0.557551 7 6 0 -1.576376 2.253008 -0.180557 8 1 0 -1.115642 3.250434 -0.160407 9 6 0 -0.616322 1.304966 1.453845 10 1 0 0.355818 1.413878 0.950298 11 1 0 -0.895522 2.133912 2.120247 12 6 0 -1.155110 0.046902 1.651931 13 1 0 -0.611589 -0.844763 1.305517 14 1 0 -1.862498 -0.125083 2.476078 15 1 0 -1.088716 1.533637 -0.856095 16 1 0 -1.905605 -0.371598 -0.555455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397499 2.152046 0.000000 4 H 2.152109 2.445358 1.101841 0.000000 5 C 1.381752 2.151579 2.421212 3.398023 0.000000 6 H 2.152968 2.476210 3.408515 4.283737 1.098900 7 C 2.421276 3.398034 1.381874 2.151708 2.828636 8 H 3.408555 4.283701 2.153020 2.476287 3.916780 9 C 3.046913 3.898033 2.711237 3.437230 2.899056 10 H 3.877199 4.833790 3.400197 4.158517 3.569779 11 H 3.333521 3.995931 2.764757 3.146562 3.576625 12 C 2.711382 3.437285 3.046927 3.898450 2.119441 13 H 3.400328 4.158876 3.876839 4.833827 2.391110 14 H 2.765172 3.146851 3.334269 3.997391 2.401945 15 H 2.761481 3.847748 2.167711 3.111842 2.671319 16 H 2.167727 3.111848 2.761668 3.847908 1.100776 6 7 8 9 10 6 H 0.000000 7 C 3.916760 0.000000 8 H 4.996587 1.098882 0.000000 9 C 3.681042 2.119376 2.576815 0.000000 10 H 4.379811 2.390888 2.602268 1.100218 0.000000 11 H 4.347012 2.402383 2.548815 1.099634 1.858248 12 C 2.576789 2.898686 3.680862 1.382844 2.154952 13 H 2.602905 3.568671 4.378772 2.154846 2.482643 14 H 2.547769 3.576994 4.347753 2.154751 3.101182 15 H 3.727861 1.100753 1.852593 2.368812 2.316048 16 H 1.852496 2.671609 3.728166 2.917260 3.251038 11 12 13 14 15 11 H 0.000000 12 C 2.154604 0.000000 13 H 3.101114 1.100220 0.000000 14 H 2.482884 1.099633 1.858204 0.000000 15 H 3.042412 2.916331 3.249155 3.801771 0.000000 16 H 3.802266 2.368742 2.315508 3.041845 2.094662 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 1.255436 -0.698011 -0.286752 2 1 0 1.843610 -1.221467 -1.057529 3 6 0 1.254607 0.699488 -0.286614 4 1 0 1.842517 1.223890 -1.056950 5 6 0 0.384719 -1.414180 0.512117 6 1 0 0.273911 -2.498193 0.369926 7 6 0 0.382889 1.414456 0.512451 8 1 0 0.271026 2.498394 0.370654 9 6 0 -1.456399 0.690674 -0.252346 10 1 0 -2.001619 1.240707 0.529113 11 1 0 -1.301101 1.240272 -1.192038 12 6 0 -1.455714 -0.692170 -0.251781 13 1 0 -2.000108 -1.241935 0.530444 14 1 0 -1.300339 -1.242612 -1.190964 15 1 0 0.088680 1.047028 1.507487 16 1 0 0.090194 -1.047633 1.507409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762620 3.8582645 2.4540590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17082 -1.10554 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165110 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165135 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897598 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895355 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891999 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212182 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895404 0.000000 0.000000 0.000000 14 H 0.000000 0.891974 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.890069 Mulliken charges: 1 1 C -0.165110 2 H 0.121448 3 C -0.165135 4 H 0.121462 5 C -0.169141 6 H 0.102387 7 C -0.169136 8 H 0.102402 9 C -0.212129 10 H 0.104645 11 H 0.108001 12 C -0.212182 13 H 0.104596 14 H 0.108026 15 H 0.109934 16 H 0.109931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043672 5 C 0.043177 7 C 0.043200 9 C 0.000517 12 C 0.000440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5456 Y= -0.0001 Z= 0.1268 Tot= 0.5602 N-N= 1.421989854418D+02 E-N=-2.403655298947D+02 KE=-2.140089261528D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C6H10|YLL113|09-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||DA1_TS(Berry)| |0,1|C,-3.4373772633,0.8207976863,0.4093799137|H,-4.4309483204,0.74500 40891,0.8796192557|C,-2.8924907888,2.0919415003,0.2086408973|H,-3.4776 680979,2.9692627257,0.5279020473|C,-2.6794125418,-0.3198159956,0.22572 91234|H,-3.0638421152,-1.2943358611,0.5575513822|C,-1.5763755357,2.253 0077574,-0.1805571098|H,-1.1156417083,3.2504342885,-0.1604065961|C,-0. 6163223708,1.3049663537,1.4538452833|H,0.3558184924,1.4138776123,0.950 2975029|H,-0.8955220535,2.1339119329,2.1202471226|C,-1.1551103572,0.04 69015314,1.6519312917|H,-0.6115892926,-0.8447632151,1.3055173352|H,-1. 8624976117,-0.1250825188,2.4760778869|H,-1.0887161837,1.5336368474,-0. 8560952194|H,-1.9056046314,-0.3715977846,-0.555454857||Version=EM64W-G 09RevD.01|State=1-A|HF=0.1116547|RMSD=7.594e-009|RMSF=2.792e-005|Dipol e=0.1987307,-0.0760197,0.0574113|PG=C01 [X(C6H10)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 21:06:20 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).chk" ------------- DA1_TS(Berry) ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4373772633,0.8207976863,0.4093799137 H,0,-4.4309483204,0.7450040891,0.8796192557 C,0,-2.8924907888,2.0919415003,0.2086408973 H,0,-3.4776680979,2.9692627257,0.5279020473 C,0,-2.6794125418,-0.3198159956,0.2257291234 H,0,-3.0638421152,-1.2943358611,0.5575513822 C,0,-1.5763755357,2.2530077574,-0.1805571098 H,0,-1.1156417083,3.2504342885,-0.1604065961 C,0,-0.6163223708,1.3049663537,1.4538452833 H,0,0.3558184924,1.4138776123,0.9502975029 H,0,-0.8955220535,2.1339119329,2.1202471226 C,0,-1.1551103572,0.0469015314,1.6519312917 H,0,-0.6115892926,-0.8447632151,1.3055173352 H,0,-1.8624976117,-0.1250825188,2.4760778869 H,0,-1.0887161837,1.5336368474,-0.8560952194 H,0,-1.9056046314,-0.3715977846,-0.555454857 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.1194 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1194 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3893 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6428 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1898 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.395 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.1862 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.6446 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.001 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 99.3376 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 121.2497 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 101.645 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.7394 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 88.8604 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9969 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 99.3287 calculate D2E/DX2 analytically ! ! A15 A(3,7,15) 121.2394 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 101.6512 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 114.7521 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 88.8684 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 90.1733 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 90.8666 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.9335 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2828 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.9924 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.0053 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.9523 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 90.1829 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 90.8373 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9823 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0192 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2785 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0289 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 169.8557 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.8876 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.003 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.639 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -109.9772 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 155.6525 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.0946 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) 59.7563 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -34.6139 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -169.1124 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -59.7742 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,15) 34.5979 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 0.6477 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 109.9859 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,15) -155.642 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) -51.7993 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) -173.9945 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) 70.721 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -175.2533 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 62.5515 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -52.733 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 69.7053 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) -52.4899 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) -167.7744 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 174.0716 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -70.6394 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) 51.8739 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -62.4799 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 52.809 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 175.3224 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) 52.5766 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) 167.8656 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) -69.6211 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) -0.0443 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 102.2754 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -103.2067 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -102.3444 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0247 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.4932 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 103.1352 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.5451 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.0272 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 -3.437377 0.820798 0.409380 2 1 0 -4.430948 0.745004 0.879619 3 6 0 -2.892491 2.091942 0.208641 4 1 0 -3.477668 2.969263 0.527902 5 6 0 -2.679413 -0.319816 0.225729 6 1 0 -3.063842 -1.294336 0.557551 7 6 0 -1.576376 2.253008 -0.180557 8 1 0 -1.115642 3.250434 -0.160407 9 6 0 -0.616322 1.304966 1.453845 10 1 0 0.355818 1.413878 0.950298 11 1 0 -0.895522 2.133912 2.120247 12 6 0 -1.155110 0.046902 1.651931 13 1 0 -0.611589 -0.844763 1.305517 14 1 0 -1.862498 -0.125083 2.476078 15 1 0 -1.088716 1.533637 -0.856095 16 1 0 -1.905605 -0.371598 -0.555455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397499 2.152046 0.000000 4 H 2.152109 2.445358 1.101841 0.000000 5 C 1.381752 2.151579 2.421212 3.398023 0.000000 6 H 2.152968 2.476210 3.408515 4.283737 1.098900 7 C 2.421276 3.398034 1.381874 2.151708 2.828636 8 H 3.408555 4.283701 2.153020 2.476287 3.916780 9 C 3.046913 3.898033 2.711237 3.437230 2.899056 10 H 3.877199 4.833790 3.400197 4.158517 3.569779 11 H 3.333521 3.995931 2.764757 3.146562 3.576625 12 C 2.711382 3.437285 3.046927 3.898450 2.119441 13 H 3.400328 4.158876 3.876839 4.833827 2.391110 14 H 2.765172 3.146851 3.334269 3.997391 2.401945 15 H 2.761481 3.847748 2.167711 3.111842 2.671319 16 H 2.167727 3.111848 2.761668 3.847908 1.100776 6 7 8 9 10 6 H 0.000000 7 C 3.916760 0.000000 8 H 4.996587 1.098882 0.000000 9 C 3.681042 2.119376 2.576815 0.000000 10 H 4.379811 2.390888 2.602268 1.100218 0.000000 11 H 4.347012 2.402383 2.548815 1.099634 1.858248 12 C 2.576789 2.898686 3.680862 1.382844 2.154952 13 H 2.602905 3.568671 4.378772 2.154846 2.482643 14 H 2.547769 3.576994 4.347753 2.154751 3.101182 15 H 3.727861 1.100753 1.852593 2.368812 2.316048 16 H 1.852496 2.671609 3.728166 2.917260 3.251038 11 12 13 14 15 11 H 0.000000 12 C 2.154604 0.000000 13 H 3.101114 1.100220 0.000000 14 H 2.482884 1.099633 1.858204 0.000000 15 H 3.042412 2.916331 3.249155 3.801771 0.000000 16 H 3.802266 2.368742 2.315508 3.041845 2.094662 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 1.255436 -0.698011 -0.286752 2 1 0 1.843610 -1.221467 -1.057529 3 6 0 1.254607 0.699488 -0.286614 4 1 0 1.842517 1.223890 -1.056950 5 6 0 0.384719 -1.414180 0.512117 6 1 0 0.273911 -2.498193 0.369926 7 6 0 0.382889 1.414456 0.512451 8 1 0 0.271026 2.498394 0.370654 9 6 0 -1.456399 0.690674 -0.252346 10 1 0 -2.001619 1.240707 0.529113 11 1 0 -1.301101 1.240272 -1.192038 12 6 0 -1.455714 -0.692170 -0.251781 13 1 0 -2.000108 -1.241935 0.530444 14 1 0 -1.300339 -1.242612 -1.190964 15 1 0 0.088680 1.047028 1.507487 16 1 0 0.090194 -1.047633 1.507409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762620 3.8582645 2.4540590 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 142.1989854418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\DA1_TS(Berry).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) = 0.111654670710 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=7.61D-04 Max=8.26D-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=9.15D-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=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.80D-09 Max=4.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17082 -1.10554 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165110 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165135 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897598 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895355 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891999 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212182 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895404 0.000000 0.000000 0.000000 14 H 0.000000 0.891974 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.890069 Mulliken charges: 1 1 C -0.165110 2 H 0.121448 3 C -0.165135 4 H 0.121462 5 C -0.169141 6 H 0.102387 7 C -0.169136 8 H 0.102402 9 C -0.212129 10 H 0.104645 11 H 0.108001 12 C -0.212182 13 H 0.104596 14 H 0.108026 15 H 0.109934 16 H 0.109931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043673 5 C 0.043177 7 C 0.043200 9 C 0.000517 12 C 0.000441 APT charges: 1 1 C -0.168965 2 H 0.101509 3 C -0.168981 4 H 0.101533 5 C -0.032823 6 H 0.067359 7 C -0.032821 8 H 0.067379 9 C -0.129089 10 H 0.064686 11 H 0.052438 12 C -0.129171 13 H 0.064609 14 H 0.052483 15 H 0.044902 16 H 0.044915 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067456 3 C -0.067448 5 C 0.079451 7 C 0.079460 9 C -0.011965 12 C -0.012080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5456 Y= -0.0001 Z= 0.1268 Tot= 0.5602 N-N= 1.421989854418D+02 E-N=-2.403655298958D+02 KE=-2.140089261502D+01 Exact polarizability: 66.748 -0.005 74.366 -8.402 -0.004 41.026 Approx polarizability: 55.331 -0.005 63.274 -7.311 -0.005 28.363 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 --- -955.7530 -5.1432 -3.0601 -2.2292 -0.0032 0.0146 Low frequencies --- 0.0507 147.1064 246.6620 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3311230 1.4064086 1.2378002 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 -- -955.7530 147.1064 246.6620 Red. masses -- 6.2261 1.9528 4.8544 Frc consts -- 3.3509 0.0249 0.1740 IR Inten -- 5.6404 0.2690 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 2 1 -0.12 0.05 -0.13 0.02 -0.09 0.11 0.22 -0.03 0.09 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 4 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 5 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 6 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 7 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 8 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 9 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 12 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 13 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3337 389.5718 421.9715 Red. masses -- 2.8230 2.8258 2.0642 Frc consts -- 0.1234 0.2527 0.2166 IR Inten -- 0.4656 0.0429 2.5000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 2 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 4 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 5 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 6 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 7 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 8 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 16 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 506.0234 629.6122 685.3198 Red. masses -- 3.5553 2.0823 1.0989 Frc consts -- 0.5364 0.4864 0.3041 IR Inten -- 0.8509 0.5512 1.2950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 5 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 6 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 7 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.3699 816.6900 876.2745 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2762 0.3660 0.3672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 0.02 -0.03 0.01 0.00 0.00 2 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 3 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 4 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 5 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 6 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 7 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 8 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 9 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 10 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 11 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 0.09 0.42 0.26 12 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 13 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 14 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 15 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 16 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.03 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1736 923.2362 938.4665 Red. masses -- 1.2146 1.1524 1.0717 Frc consts -- 0.6007 0.5787 0.5561 IR Inten -- 2.2037 29.2953 0.9494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 2 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 3 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 4 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 5 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 6 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 7 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 8 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.05 0.00 0.02 16 17 18 A A A Frequencies -- 984.3529 992.5193 1046.3586 Red. masses -- 1.4586 1.2844 1.0832 Frc consts -- 0.8327 0.7455 0.6988 IR Inten -- 4.6334 2.4774 1.3722 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.49 0.04 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 3 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 5 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 6 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 7 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 8 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 11 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 14 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5016 1100.5936 1101.0840 Red. masses -- 1.5747 1.2072 1.3601 Frc consts -- 1.0993 0.8616 0.9715 IR Inten -- 0.1026 35.2597 0.1012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 -0.01 -0.03 0.02 -0.04 -0.02 2 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 3 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 4 1 0.01 0.21 0.02 0.01 0.04 0.01 0.00 -0.14 -0.04 5 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.06 0.06 -0.03 6 1 -0.21 -0.11 0.36 -0.25 0.04 -0.12 0.39 0.00 -0.01 7 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.05 0.06 0.02 8 1 0.21 -0.11 -0.36 -0.28 -0.04 -0.12 -0.37 0.00 0.02 9 6 0.04 0.01 0.01 0.05 0.00 0.02 0.08 0.01 0.02 10 1 -0.12 -0.04 -0.06 -0.32 -0.09 -0.16 -0.26 -0.09 -0.13 11 1 -0.20 -0.01 -0.04 -0.36 -0.11 -0.11 -0.29 -0.04 -0.07 12 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.30 0.09 -0.15 0.29 -0.10 0.14 14 1 0.20 -0.01 0.04 -0.34 0.10 -0.11 0.32 -0.04 0.08 15 1 -0.37 0.22 0.02 -0.35 -0.06 -0.11 -0.23 -0.18 -0.14 16 1 0.37 0.22 -0.02 -0.33 0.04 -0.10 0.26 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6394 1208.3139 1268.0341 Red. masses -- 1.4781 1.1967 1.1692 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0810 0.2400 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 5 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 6 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 7 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 8 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -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 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.7488 1370.8821 1393.0750 Red. masses -- 1.1962 1.2488 1.1026 Frc consts -- 1.2916 1.3827 1.2607 IR Inten -- 0.0220 0.4077 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 2 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 3 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 4 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 5 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 6 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 7 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 8 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 9 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 10 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 11 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 12 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 13 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 14 1 -0.07 -0.38 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6006 1484.1301 1540.7294 Red. masses -- 1.1157 1.8388 3.7991 Frc consts -- 1.2803 2.3863 5.3135 IR Inten -- 0.2956 0.9743 3.6796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 2 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.05 3 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 4 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.05 5 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 6 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 7 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 8 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 15 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.03 -0.08 16 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.03 -0.08 31 32 33 A A A Frequencies -- 1689.8609 1720.5538 3144.6677 Red. masses -- 6.6542 8.8681 1.0978 Frc consts -- 11.1956 15.4674 6.3964 IR Inten -- 3.8902 0.0615 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 0.05 -0.04 -0.06 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 5 6 -0.19 -0.19 0.20 -0.10 -0.15 0.12 0.00 -0.01 -0.01 6 1 0.04 -0.16 -0.16 -0.08 -0.11 0.03 0.01 0.09 0.01 7 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 8 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 9 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 11 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 12 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 14 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 0.06 -0.24 -0.38 15 1 0.07 0.21 -0.09 -0.12 -0.17 -0.01 0.05 0.06 -0.16 16 1 -0.06 0.21 0.09 -0.12 0.18 0.00 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.1882 3150.6644 3174.2106 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5810 IR Inten -- 3.0211 0.7797 7.6545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.15 0.13 0.19 0.18 -0.16 -0.23 -0.03 0.03 0.04 3 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.13 -0.12 0.17 -0.19 -0.17 0.25 -0.04 -0.03 0.05 5 6 -0.01 0.04 0.05 0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 -0.32 -0.02 0.03 0.26 0.02 -0.01 -0.05 -0.01 7 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 8 1 -0.04 0.29 -0.02 -0.04 0.29 -0.02 -0.01 0.05 -0.01 9 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.03 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 11 1 -0.01 -0.02 0.03 0.02 0.08 -0.12 0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.02 0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 14 1 0.00 0.01 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.15 0.17 -0.50 0.14 0.16 -0.48 0.00 0.00 -0.01 16 1 0.16 -0.19 -0.54 -0.13 0.15 0.43 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6076 3183.4745 3187.2330 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2886 IR Inten -- 12.3831 42.2150 18.2724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 -0.33 0.29 0.43 -0.35 0.31 0.45 0.04 -0.04 -0.06 3 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 5 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.07 0.01 7 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 8 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 10 1 0.00 -0.01 -0.01 -0.05 0.05 0.07 -0.19 0.18 0.29 11 1 0.00 0.02 -0.03 0.01 0.02 -0.04 0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 14 1 0.00 0.01 0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 15 1 0.08 0.08 -0.26 -0.07 -0.07 0.22 0.02 0.03 -0.06 16 1 -0.08 0.08 0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8831 3197.8287 3198.5451 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3293 6.3559 6.3317 IR Inten -- 2.2934 4.4441 40.5985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 5 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 6 1 0.05 0.47 0.07 0.06 0.61 0.09 -0.04 -0.35 -0.05 7 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 8 1 -0.05 0.45 -0.07 0.06 -0.60 0.09 0.04 -0.38 0.06 9 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 10 1 0.14 -0.14 -0.21 0.03 -0.03 -0.05 0.19 -0.18 -0.27 11 1 -0.05 -0.16 0.29 -0.01 -0.02 0.04 -0.06 -0.20 0.35 12 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 13 1 -0.14 -0.14 0.21 0.05 0.05 -0.07 -0.18 -0.18 0.27 14 1 0.05 -0.16 -0.29 -0.01 0.04 0.07 0.06 -0.19 -0.34 15 1 -0.07 -0.10 0.25 0.08 0.12 -0.29 0.06 0.09 -0.22 16 1 0.08 -0.11 -0.26 0.08 -0.13 -0.29 -0.06 0.08 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.39332 467.75985 735.41067 X 0.99964 -0.00019 -0.02693 Y 0.00019 1.00000 -0.00002 Z 0.02693 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37626 3.85826 2.45406 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.8 (Joules/Mol) 88.86803 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.65 354.89 391.83 560.51 607.12 (Kelvin) 728.05 905.87 986.02 1049.40 1175.03 1260.76 1318.17 1328.33 1350.24 1416.26 1428.01 1505.47 1566.11 1583.51 1584.21 1684.29 1738.49 1824.42 1947.74 1972.39 2004.32 2007.96 2135.33 2216.76 2431.33 2475.49 4524.47 4530.97 4533.10 4566.98 4567.55 4580.30 4585.71 4598.16 4600.96 4601.99 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.992 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208201D-51 -51.681516 -119.001089 Total V=0 0.287823D+14 13.459126 30.990782 Vib (Bot) 0.528333D-64 -64.277092 -148.003474 Vib (Bot) 1 0.137952D+01 0.139729 0.321738 Vib (Bot) 2 0.792496D+00 -0.101003 -0.232568 Vib (Bot) 3 0.708803D+00 -0.149475 -0.344178 Vib (Bot) 4 0.460983D+00 -0.336315 -0.774393 Vib (Bot) 5 0.415489D+00 -0.381440 -0.878299 Vib (Bot) 6 0.323053D+00 -0.490726 -1.129938 Vib (V=0) 0.730382D+01 0.863550 1.988397 Vib (V=0) 1 0.196734D+01 0.293879 0.676682 Vib (V=0) 2 0.143704D+01 0.157470 0.362588 Vib (V=0) 3 0.136741D+01 0.135899 0.312919 Vib (V=0) 4 0.118008D+01 0.071911 0.165580 Vib (V=0) 5 0.115010D+01 0.060736 0.139850 Vib (V=0) 6 0.109528D+01 0.039527 0.091014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134828D+06 5.129779 11.811752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040690 0.000040632 0.000026551 2 1 -0.000009100 0.000003797 0.000001742 3 6 0.000051298 0.000037539 -0.000048472 4 1 0.000004082 -0.000004531 0.000015356 5 6 0.000012215 -0.000073556 -0.000059059 6 1 0.000007279 0.000006358 0.000003654 7 6 -0.000097612 0.000007098 -0.000010409 8 1 0.000010423 -0.000008451 0.000005782 9 6 0.000016032 0.000001633 0.000036002 10 1 -0.000008117 0.000007974 -0.000008823 11 1 0.000003421 0.000011700 -0.000009232 12 6 0.000045600 -0.000031625 0.000040660 13 1 -0.000013117 -0.000010709 -0.000003611 14 1 -0.000003009 0.000008233 -0.000002560 15 1 0.000019325 0.000001161 0.000003451 16 1 0.000001970 0.000002748 0.000008969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097612 RMS 0.000027921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074705 RMS 0.000013356 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 --- -0.09584 0.00173 0.01117 0.01185 0.01223 Eigenvalues --- 0.01774 0.02022 0.02445 0.02948 0.03089 Eigenvalues --- 0.03323 0.03445 0.03587 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05525 0.06486 Eigenvalues --- 0.06678 0.06758 0.08097 0.10010 0.11567 Eigenvalues --- 0.11662 0.13404 0.15900 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36506 Eigenvalues --- 0.36919 0.37147 0.37438 0.46862 0.60924 Eigenvalues --- 0.61228 0.72715 Eigenvectors required to have negative eigenvalues: R10 R7 D40 D42 R14 1 0.57804 0.57790 0.17517 -0.17499 -0.15633 D10 D13 D7 D16 R2 1 0.15259 -0.15256 0.14063 -0.14059 0.13469 Angle between quadratic step and forces= 83.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039471 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R2 2.64089 0.00002 0.00000 -0.00004 -0.00004 2.64085 R3 2.61113 0.00007 0.00000 0.00021 0.00021 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61136 -0.00005 0.00000 -0.00003 -0.00003 2.61134 R6 2.07662 -0.00001 0.00000 -0.00003 -0.00003 2.07659 R7 4.00516 0.00004 0.00000 -0.00033 -0.00033 4.00483 R8 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R10 4.00504 0.00003 0.00000 -0.00021 -0.00021 4.00483 R11 2.08012 0.00001 0.00000 0.00002 0.00002 2.08015 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61320 0.00003 0.00000 0.00013 0.00013 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.06628 0.00000 0.00000 0.00006 0.00006 2.06635 A2 2.08816 0.00001 0.00000 0.00004 0.00004 2.08820 A3 2.11516 -0.00001 0.00000 -0.00009 -0.00009 2.11507 A4 2.06638 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A5 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A6 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A7 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A8 1.73377 0.00000 0.00000 0.00002 0.00002 1.73379 A9 2.11621 0.00000 0.00000 -0.00006 -0.00006 2.11615 A10 1.77404 -0.00001 0.00000 -0.00012 -0.00012 1.77392 A11 2.00258 0.00000 0.00000 0.00006 0.00006 2.00265 A12 1.55091 0.00000 0.00000 0.00017 0.00017 1.55107 A13 2.09434 0.00000 0.00000 0.00004 0.00004 2.09438 A14 1.73361 0.00002 0.00000 0.00018 0.00018 1.73379 A15 2.11603 0.00001 0.00000 0.00012 0.00012 2.11615 A16 1.77415 -0.00001 0.00000 -0.00023 -0.00023 1.77392 A17 2.00280 -0.00001 0.00000 -0.00016 -0.00016 2.00265 A18 1.55105 -0.00001 0.00000 0.00003 0.00003 1.55107 A19 1.57382 -0.00001 0.00000 0.00005 0.00005 1.57387 A20 1.58592 -0.00001 0.00000 -0.00014 -0.00014 1.58578 A21 1.91870 0.00001 0.00000 0.00014 0.00014 1.91884 A22 2.01206 -0.00001 0.00000 -0.00007 -0.00007 2.01199 A23 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A24 2.09449 0.00001 0.00000 0.00007 0.00007 2.09455 A25 1.91903 -0.00002 0.00000 -0.00019 -0.00019 1.91884 A26 1.57399 -0.00001 0.00000 -0.00012 -0.00012 1.57387 A27 1.58541 0.00001 0.00000 0.00037 0.00037 1.58578 A28 2.09409 0.00002 0.00000 0.00015 0.00015 2.09424 A29 2.09473 -0.00001 0.00000 -0.00018 -0.00018 2.09455 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000 D2 2.96454 0.00000 0.00000 0.00012 0.00012 2.96467 D3 -2.96510 0.00001 0.00000 0.00043 0.00043 -2.96467 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.01115 0.00000 0.00000 -0.00008 -0.00008 -0.01123 D6 -1.91947 0.00000 0.00000 0.00007 0.00007 -1.91940 D7 2.71665 0.00001 0.00000 -0.00014 -0.00014 2.71651 D8 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D9 1.04294 0.00000 0.00000 0.00014 0.00014 1.04308 D10 -0.60413 0.00001 0.00000 -0.00006 -0.00006 -0.60419 D11 -2.95157 0.00001 0.00000 0.00031 0.00031 -2.95126 D12 -1.04326 0.00000 0.00000 0.00017 0.00017 -1.04308 D13 0.60385 0.00000 0.00000 0.00034 0.00034 0.60419 D14 0.01131 0.00000 0.00000 -0.00008 -0.00008 0.01123 D15 1.91962 -0.00001 0.00000 -0.00022 -0.00022 1.91940 D16 -2.71647 -0.00001 0.00000 -0.00005 -0.00005 -2.71651 D17 -0.90407 0.00001 0.00000 -0.00068 -0.00068 -0.90475 D18 -3.03678 0.00000 0.00000 -0.00075 -0.00075 -3.03753 D19 1.23431 0.00000 0.00000 -0.00075 -0.00075 1.23356 D20 -3.05875 0.00001 0.00000 -0.00061 -0.00061 -3.05936 D21 1.09173 0.00000 0.00000 -0.00068 -0.00068 1.09105 D22 -0.92036 0.00000 0.00000 -0.00069 -0.00069 -0.92105 D23 1.21659 0.00001 0.00000 -0.00070 -0.00070 1.21588 D24 -0.91612 0.00000 0.00000 -0.00078 -0.00078 -0.91690 D25 -2.92821 0.00000 0.00000 -0.00078 -0.00078 -2.92900 D26 3.03812 0.00001 0.00000 -0.00060 -0.00060 3.03753 D27 -1.23289 0.00000 0.00000 -0.00067 -0.00067 -1.23356 D28 0.90537 0.00001 0.00000 -0.00062 -0.00062 0.90475 D29 -1.09048 0.00001 0.00000 -0.00057 -0.00057 -1.09105 D30 0.92169 0.00000 0.00000 -0.00064 -0.00064 0.92105 D31 3.05995 0.00001 0.00000 -0.00060 -0.00060 3.05936 D32 0.91764 0.00000 0.00000 -0.00074 -0.00074 0.91690 D33 2.92981 -0.00001 0.00000 -0.00081 -0.00081 2.92900 D34 -1.21512 0.00000 0.00000 -0.00077 -0.00077 -1.21588 D35 -0.00077 0.00001 0.00000 0.00077 0.00077 0.00000 D36 1.78504 0.00000 0.00000 0.00058 0.00058 1.78562 D37 -1.80130 0.00001 0.00000 0.00053 0.00053 -1.80077 D38 -1.78625 0.00001 0.00000 0.00063 0.00063 -1.78562 D39 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D40 2.69642 0.00001 0.00000 0.00038 0.00038 2.69679 D41 1.80005 0.00000 0.00000 0.00072 0.00072 1.80077 D42 -2.69732 -0.00001 0.00000 0.00053 0.00053 -2.69679 D43 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-2.581742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3818 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3819 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1194 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3828 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3893 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6428 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1898 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.395 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1862 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6446 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.001 -DE/DX = 0.0 ! ! A8 A(1,5,12) 99.3376 -DE/DX = 0.0 ! ! A9 A(1,5,16) 121.2497 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.645 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.7394 -DE/DX = 0.0 ! ! A12 A(12,5,16) 88.8604 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9969 -DE/DX = 0.0 ! ! A14 A(3,7,9) 99.3287 -DE/DX = 0.0 ! ! A15 A(3,7,15) 121.2394 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6512 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.7521 -DE/DX = 0.0 ! ! A18 A(9,7,15) 88.8684 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.1733 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.8666 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9335 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2828 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9924 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0053 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9523 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1829 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8373 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9823 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0192 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2785 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0289 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.8557 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8876 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.003 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.639 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -109.9772 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 155.6525 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.0946 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) 59.7563 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -34.6139 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -169.1124 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -59.7742 -DE/DX = 0.0 ! ! D13 D(1,3,7,15) 34.5979 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 0.6477 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 109.9859 -DE/DX = 0.0 ! ! D16 D(4,3,7,15) -155.642 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) -51.7993 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) -173.9945 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) 70.721 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -175.2533 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 62.5515 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -52.733 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) 69.7053 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) -52.4899 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) -167.7744 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 174.0716 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -70.6394 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) 51.8739 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -62.4799 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 52.809 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 175.3224 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) 52.5766 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) 167.8656 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) -69.6211 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0443 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 102.2754 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) -103.2067 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -102.3444 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0247 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.4932 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 103.1352 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5451 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RAM1|ZDO|C6H10|YLL113|09-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||DA1_ TS(Berry)||0,1|C,-3.4373772633,0.8207976863,0.4093799137|H,-4.43094832 04,0.7450040891,0.8796192557|C,-2.8924907888,2.0919415003,0.2086408973 |H,-3.4776680979,2.9692627257,0.5279020473|C,-2.6794125418,-0.31981599 56,0.2257291234|H,-3.0638421152,-1.2943358611,0.5575513822|C,-1.576375 5357,2.2530077574,-0.1805571098|H,-1.1156417083,3.2504342885,-0.160406 5961|C,-0.6163223708,1.3049663537,1.4538452833|H,0.3558184924,1.413877 6123,0.9502975029|H,-0.8955220535,2.1339119329,2.1202471226|C,-1.15511 03572,0.0469015314,1.6519312917|H,-0.6115892926,-0.8447632151,1.305517 3352|H,-1.8624976117,-0.1250825188,2.4760778869|H,-1.0887161837,1.5336 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 21:06:25 2015.