Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2352. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.32284 0.69439 1.95125 C -0.81023 1.16468 1.36583 C 1.4908 0.0063 1.04126 C -0.78594 0.97724 -0.06893 C 0.74812 -1.60914 -0.25441 C -0.75524 -1.51215 -0.29688 H 0.42006 0.74304 3.01571 H -1.60198 1.67057 1.87779 H 2.19669 -0.395 1.7381 H -1.60273 1.39407 -0.6203 H 1.10746 -1.60816 -1.26226 H 1.02862 -2.53364 0.2055 H -1.18431 -2.07003 0.50909 H -1.27769 -1.76419 -1.196 H 0.131 1.39003 -0.43463 H 1.96629 0.745 0.43042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3593 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6327 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4472 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.5 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5071 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1374 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.2382 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.573 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 111.6031 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.0513 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 123.232 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 113.3418 calculate D2E/DX2 analytically ! ! A8 A(1,3,9) 105.4866 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 110.1893 calculate D2E/DX2 analytically ! ! A10 A(5,3,9) 109.3213 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 108.7072 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.7278 calculate D2E/DX2 analytically ! ! A13 A(2,4,6) 102.6839 calculate D2E/DX2 analytically ! ! A14 A(2,4,10) 116.5904 calculate D2E/DX2 analytically ! ! A15 A(2,4,15) 107.6543 calculate D2E/DX2 analytically ! ! A16 A(6,4,10) 110.5051 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 110.0268 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 109.133 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 107.824 calculate D2E/DX2 analytically ! ! A20 A(3,5,11) 116.148 calculate D2E/DX2 analytically ! ! A21 A(3,5,12) 107.0259 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9634 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.2214 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 108.5178 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 94.2299 calculate D2E/DX2 analytically ! ! A26 A(4,6,13) 116.4595 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 107.7683 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 110.1959 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 119.7085 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 108.3211 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.6503 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -176.8691 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -178.0585 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 5.7227 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) -52.8143 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,9) -172.3852 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,16) 69.2501 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,5) 124.5589 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,9) 4.988 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,16) -113.3767 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,6) 64.0926 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,10) -174.9648 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,15) -52.0116 calculate D2E/DX2 analytically ! ! D14 D(8,2,4,6) -119.6078 calculate D2E/DX2 analytically ! ! D15 D(8,2,4,10) 1.3348 calculate D2E/DX2 analytically ! ! D16 D(8,2,4,15) 124.288 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,6) 14.4886 calculate D2E/DX2 analytically ! ! D18 D(1,3,5,11) 135.7365 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,12) -102.9068 calculate D2E/DX2 analytically ! ! D20 D(9,3,5,6) 131.8416 calculate D2E/DX2 analytically ! ! D21 D(9,3,5,11) -106.9105 calculate D2E/DX2 analytically ! ! D22 D(9,3,5,12) 14.4462 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,6) -108.398 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,11) 12.8499 calculate D2E/DX2 analytically ! ! D25 D(16,3,5,12) 134.2065 calculate D2E/DX2 analytically ! ! D26 D(2,4,6,5) -88.8781 calculate D2E/DX2 analytically ! ! D27 D(2,4,6,13) 26.1769 calculate D2E/DX2 analytically ! ! D28 D(2,4,6,14) 148.0608 calculate D2E/DX2 analytically ! ! D29 D(10,4,6,5) 146.0913 calculate D2E/DX2 analytically ! ! D30 D(10,4,6,13) -98.8537 calculate D2E/DX2 analytically ! ! D31 D(10,4,6,14) 23.0302 calculate D2E/DX2 analytically ! ! D32 D(15,4,6,5) 25.5091 calculate D2E/DX2 analytically ! ! D33 D(15,4,6,13) 140.5641 calculate D2E/DX2 analytically ! ! D34 D(15,4,6,14) -97.552 calculate D2E/DX2 analytically ! ! D35 D(3,5,6,4) 32.2086 calculate D2E/DX2 analytically ! ! D36 D(3,5,6,13) -88.0071 calculate D2E/DX2 analytically ! ! D37 D(3,5,6,14) 145.444 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,4) -94.0107 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,13) 145.7737 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,14) 19.2247 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,4) 148.1739 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,13) 27.9582 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,14) -98.5907 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 0.322841 0.694389 1.951246 2 6 0 -0.810234 1.164676 1.365832 3 6 0 1.490803 0.006303 1.041264 4 6 0 -0.785937 0.977245 -0.068931 5 6 0 0.748115 -1.609137 -0.254409 6 6 0 -0.755242 -1.512153 -0.296877 7 1 0 0.420055 0.743039 3.015709 8 1 0 -1.601980 1.670574 1.877795 9 1 0 2.196689 -0.394995 1.738104 10 1 0 -1.602733 1.394068 -0.620295 11 1 0 1.107464 -1.608162 -1.262262 12 1 0 1.028619 -2.533639 0.205497 13 1 0 -1.184310 -2.070028 0.509086 14 1 0 -1.277693 -1.764185 -1.196001 15 1 0 0.130999 1.390030 -0.434633 16 1 0 1.966289 0.745002 0.430416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359315 0.000000 3 C 1.632686 2.596526 0.000000 4 C 2.321746 1.447158 2.712712 0.000000 5 C 3.217453 3.570389 2.200000 3.012820 0.000000 6 C 3.329435 3.151672 3.023416 2.500000 1.507080 7 H 1.070000 2.100829 2.363835 3.320282 4.041538 8 H 2.159460 1.070000 3.610387 2.221795 4.563524 9 H 2.177956 3.407748 1.070000 3.747595 2.746382 10 H 3.287888 2.150669 3.775796 1.070000 3.831396 11 H 4.030385 4.274702 2.838957 3.419552 1.070000 12 H 3.737101 4.290140 2.713563 3.961594 1.070000 13 H 3.463138 3.367084 3.427913 3.127087 2.128288 14 H 4.302494 3.919150 3.975494 3.004588 2.239315 15 H 2.492616 2.044108 2.437630 1.070000 3.067298 16 H 2.239734 2.959766 1.070000 2.806783 2.737682 6 7 8 9 10 6 C 0.000000 7 H 4.176175 0.000000 8 H 3.946633 2.498759 0.000000 9 H 3.755407 2.466541 4.326197 0.000000 10 H 3.044496 4.211417 2.513346 4.816471 0.000000 11 H 2.100205 4.929677 5.286886 3.414730 4.095201 12 H 2.116122 4.359388 5.233741 2.878727 4.799253 13 H 1.070000 4.095179 4.004986 3.968296 3.667497 14 H 1.070000 5.187198 4.620709 4.749208 3.226709 15 H 3.037608 3.522358 2.903316 3.489151 1.743649 16 H 3.609769 3.012405 3.960320 1.750064 3.776664 11 12 13 14 15 11 H 0.000000 12 H 1.736963 0.000000 13 H 2.933125 2.281263 0.000000 14 H 2.391173 2.806302 1.734814 0.000000 15 H 3.260002 4.075619 3.820031 3.537395 0.000000 16 H 3.023263 3.417499 4.225737 4.411878 2.129004 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 1.355374 0.721166 -0.457287 2 6 0 1.576107 -0.608710 -0.282808 3 6 0 0.146542 1.464346 0.350224 4 6 0 0.647199 -1.182907 0.666767 5 6 0 -1.803489 0.476345 0.102763 6 6 0 -1.556729 -0.892651 -0.477109 7 1 0 1.954623 1.262761 -1.159053 8 1 0 2.372234 -1.163792 -0.733326 9 1 0 0.096733 2.452816 -0.056402 10 1 0 0.801892 -2.209059 0.927503 11 1 0 -2.388230 0.357995 0.991003 12 1 0 -2.363702 1.059844 -0.597659 13 1 0 -1.536339 -0.842978 -1.545761 14 1 0 -2.183728 -1.710901 -0.190336 15 1 0 0.680605 -0.586596 1.554572 16 1 0 0.375892 1.514374 1.394157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480957 2.8292135 2.0919767 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 137.1900557444 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) = 0.275477505126 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0130 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=1.58D-02 Max=8.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.15D-03 Max=3.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.50D-04 Max=7.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.58D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.51D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.30D-06 Max=3.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.78D-07 Max=8.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.38D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.10D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31038 -1.16331 -1.03467 -0.91646 -0.81492 Alpha occ. eigenvalues -- -0.69702 -0.60004 -0.55509 -0.51968 -0.49871 Alpha occ. eigenvalues -- -0.46858 -0.46285 -0.44395 -0.43457 -0.41323 Alpha occ. eigenvalues -- -0.34659 -0.29311 Alpha virt. eigenvalues -- -0.01425 0.02675 0.07527 0.14074 0.16233 Alpha virt. eigenvalues -- 0.16626 0.17629 0.17684 0.18126 0.18782 Alpha virt. eigenvalues -- 0.18850 0.19042 0.19393 0.19661 0.20039 Alpha virt. eigenvalues -- 0.21015 0.22184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178719 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.117012 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154138 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150587 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.185718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866947 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.927855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917842 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.917938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913416 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.918557 0.000000 0.000000 0.000000 14 H 0.000000 0.899866 0.000000 0.000000 15 H 0.000000 0.000000 0.903804 0.000000 16 H 0.000000 0.000000 0.000000 0.905414 Mulliken charges: 1 1 C -0.178719 2 C -0.163552 3 C -0.117012 4 C -0.154138 5 C -0.150587 6 C -0.185718 7 H 0.121364 8 H 0.133053 9 H 0.072145 10 H 0.082158 11 H 0.082062 12 H 0.086584 13 H 0.081443 14 H 0.100134 15 H 0.096196 16 H 0.094586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057355 2 C -0.030499 3 C 0.049719 4 C 0.024217 5 C 0.018058 6 C -0.004141 APT charges: 1 1 C -0.178719 2 C -0.163552 3 C -0.117012 4 C -0.154138 5 C -0.150587 6 C -0.185718 7 H 0.121364 8 H 0.133053 9 H 0.072145 10 H 0.082158 11 H 0.082062 12 H 0.086584 13 H 0.081443 14 H 0.100134 15 H 0.096196 16 H 0.094586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057355 2 C -0.030499 3 C 0.049719 4 C 0.024217 5 C 0.018058 6 C -0.004141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1915 Y= 0.1550 Z= 0.0866 Tot= 0.2612 N-N= 1.371900557444D+02 E-N=-2.307627038633D+02 KE=-2.112012555911D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.077 4.113 57.817 8.628 -2.337 31.592 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 0.051452102 -0.041641605 -0.061555683 2 6 0.036652165 -0.027869614 -0.036682578 3 6 -0.098716495 0.007934046 0.045921239 4 6 -0.027280980 -0.019062395 0.031384391 5 6 -0.073443967 0.048592590 0.024476000 6 6 0.083180064 0.041459504 0.013876418 7 1 0.011702706 -0.007007293 0.015273012 8 1 -0.016111358 0.002019635 0.008685247 9 1 0.012106493 -0.024468369 0.007881098 10 1 -0.024669617 -0.008440829 -0.014312646 11 1 0.024069066 0.021115078 -0.017661713 12 1 0.017969104 -0.009084208 0.028259378 13 1 -0.017538128 0.007248300 0.027888003 14 1 -0.006479842 0.017068893 -0.022859307 15 1 0.027957444 -0.013675948 -0.024008863 16 1 -0.000848758 0.005812215 -0.026563996 ------------------------------------------------------------------- Cartesian Forces: Max 0.098716495 RMS 0.032945874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101289025 RMS 0.019890206 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 --- -0.08015 -0.01724 -0.00033 0.00584 0.01034 Eigenvalues --- 0.01287 0.01410 0.01820 0.02104 0.02607 Eigenvalues --- 0.02884 0.03182 0.03392 0.03710 0.03813 Eigenvalues --- 0.04023 0.04334 0.04737 0.05023 0.05424 Eigenvalues --- 0.06098 0.06689 0.06893 0.08928 0.09861 Eigenvalues --- 0.10342 0.12225 0.15946 0.19570 0.33038 Eigenvalues --- 0.38487 0.38656 0.38740 0.38859 0.39974 Eigenvalues --- 0.40262 0.41497 0.42268 0.42286 0.44044 Eigenvalues --- 0.47885 0.72565 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 D43 1 -0.68611 -0.57338 0.20818 0.15083 0.12917 D10 D7 R4 D16 D37 1 0.10450 0.09548 0.09461 -0.07124 0.07003 RFO step: Lambda0=1.734371099D-02 Lambda=-1.37736124D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.04003130 RMS(Int)= 0.00098357 Iteration 2 RMS(Cart)= 0.00083140 RMS(Int)= 0.00055265 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00055265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56873 0.00295 0.00000 0.01974 0.02007 2.58880 R2 3.08533 -0.10129 0.00000 -0.18325 -0.18317 2.90216 R3 2.02201 0.01594 0.00000 0.01308 0.01308 2.03509 R4 2.73473 -0.01817 0.00000 -0.03281 -0.03260 2.70213 R5 2.02201 0.01703 0.00000 0.01041 0.01041 2.03242 R6 4.15740 -0.06797 0.00000 0.13345 0.13301 4.29041 R7 2.02201 0.02230 0.00000 0.01399 0.01399 2.03600 R8 2.02201 0.01880 0.00000 0.01077 0.01077 2.03278 R9 4.72432 -0.07073 0.00000 -0.09448 -0.09421 4.63010 R10 2.02201 0.02292 0.00000 0.01151 0.01151 2.03352 R11 2.02201 0.02689 0.00000 0.01269 0.01269 2.03469 R12 2.84797 -0.05135 0.00000 -0.07335 -0.07373 2.77424 R13 2.02201 0.02474 0.00000 0.01261 0.01261 2.03461 R14 2.02201 0.02471 0.00000 0.01065 0.01065 2.03265 R15 2.02201 0.02426 0.00000 0.01410 0.01410 2.03610 R16 2.02201 0.01835 0.00000 0.00960 0.00960 2.03161 A1 2.09679 -0.00158 0.00000 0.01015 0.01025 2.10704 A2 2.08110 0.01368 0.00000 -0.01039 -0.01046 2.07064 A3 2.10440 -0.01215 0.00000 -0.00012 -0.00017 2.10423 A4 1.94784 0.01254 0.00000 0.02115 0.02139 1.96923 A5 2.18256 -0.00559 0.00000 -0.01608 -0.01626 2.16629 A6 2.15080 -0.00675 0.00000 -0.00431 -0.00444 2.14636 A7 1.97819 -0.00348 0.00000 -0.03386 -0.03386 1.94433 A8 1.84109 0.00818 0.00000 0.04113 0.04042 1.88151 A9 1.92317 0.00944 0.00000 0.04480 0.04333 1.96649 A10 1.90802 -0.01251 0.00000 -0.02031 -0.01985 1.88817 A11 1.89730 -0.00915 0.00000 -0.04489 -0.04455 1.85275 A12 1.91511 0.00830 0.00000 0.01667 0.01456 1.92967 A13 1.79217 -0.02669 0.00000 -0.01732 -0.01695 1.77522 A14 2.03489 0.01842 0.00000 0.01832 0.01799 2.05287 A15 1.87892 0.01578 0.00000 0.03095 0.03022 1.90914 A16 1.92868 -0.00052 0.00000 -0.01439 -0.01475 1.91392 A17 1.92033 -0.01344 0.00000 -0.03227 -0.03182 1.88851 A18 1.90473 0.00374 0.00000 0.01074 0.00981 1.91454 A19 1.88188 0.00306 0.00000 -0.00922 -0.00993 1.87195 A20 2.02717 -0.00791 0.00000 -0.02139 -0.02113 2.00604 A21 1.86796 -0.02130 0.00000 -0.05234 -0.05192 1.81603 A22 1.88432 0.00812 0.00000 0.02866 0.02865 1.91297 A23 1.90627 0.01073 0.00000 0.03577 0.03518 1.94145 A24 1.89399 0.00837 0.00000 0.02189 0.01981 1.91381 A25 1.64462 0.00355 0.00000 0.02198 0.02221 1.66683 A26 2.03260 -0.00257 0.00000 -0.02475 -0.02518 2.00742 A27 1.88091 -0.01823 0.00000 -0.04414 -0.04443 1.83648 A28 1.92328 0.00010 0.00000 0.01188 0.01186 1.93515 A29 2.08931 0.00660 0.00000 0.01672 0.01705 2.10635 A30 1.89056 0.00868 0.00000 0.01390 0.01261 1.90317 D1 -0.01135 -0.00181 0.00000 0.01054 0.01085 -0.00050 D2 -3.08695 -0.00478 0.00000 -0.00214 -0.00163 -3.08857 D3 -3.10771 -0.00022 0.00000 0.01951 0.01958 -3.08812 D4 0.09988 -0.00319 0.00000 0.00683 0.00711 0.10699 D5 -0.92178 -0.00314 0.00000 -0.00040 -0.00028 -0.92206 D6 -3.00869 0.00883 0.00000 0.01671 0.01758 -2.99111 D7 1.20864 -0.01048 0.00000 -0.04934 -0.05058 1.15806 D8 2.17396 -0.00406 0.00000 -0.00976 -0.00944 2.16453 D9 0.08706 0.00790 0.00000 0.00735 0.00842 0.09547 D10 -1.97880 -0.01140 0.00000 -0.05870 -0.05974 -2.03854 D11 1.11863 -0.00548 0.00000 0.01239 0.01292 1.13155 D12 -3.05371 -0.01494 0.00000 -0.00777 -0.00784 -3.06155 D13 -0.90777 0.01564 0.00000 0.04416 0.04479 -0.86298 D14 -2.08755 -0.00253 0.00000 0.02425 0.02469 -2.06286 D15 0.02330 -0.01200 0.00000 0.00409 0.00393 0.02723 D16 2.16923 0.01858 0.00000 0.05603 0.05657 2.22580 D17 0.25287 0.00142 0.00000 0.02143 0.02159 0.27446 D18 2.36905 0.00901 0.00000 0.03723 0.03704 2.40609 D19 -1.79606 -0.00159 0.00000 0.01162 0.01188 -1.78418 D20 2.30107 0.00116 0.00000 0.03845 0.03845 2.33952 D21 -1.86594 0.00876 0.00000 0.05425 0.05390 -1.81204 D22 0.25213 -0.00185 0.00000 0.02864 0.02874 0.28087 D23 -1.89190 -0.00164 0.00000 0.01985 0.01972 -1.87219 D24 0.22427 0.00596 0.00000 0.03566 0.03517 0.25944 D25 2.34235 -0.00464 0.00000 0.01004 0.01001 2.35235 D26 -1.55122 0.00816 0.00000 0.01956 0.01975 -1.53147 D27 0.45687 0.00954 0.00000 0.03840 0.03806 0.49493 D28 2.58415 0.00484 0.00000 0.00496 0.00535 2.58950 D29 2.54977 0.00282 0.00000 0.01604 0.01627 2.56604 D30 -1.72532 0.00421 0.00000 0.03488 0.03458 -1.69074 D31 0.40195 -0.00049 0.00000 0.00143 0.00187 0.40383 D32 0.44522 0.00722 0.00000 0.03289 0.03309 0.47831 D33 2.45331 0.00861 0.00000 0.05173 0.05141 2.50471 D34 -1.70260 0.00391 0.00000 0.01829 0.01870 -1.68391 D35 0.56215 0.01688 0.00000 -0.00145 -0.00138 0.56077 D36 -1.53601 0.01803 0.00000 0.01208 0.01226 -1.52376 D37 2.53848 -0.00047 0.00000 -0.03449 -0.03446 2.50401 D38 -1.64080 0.01948 0.00000 0.01248 0.01290 -1.62790 D39 2.54423 0.02063 0.00000 0.02601 0.02654 2.57077 D40 0.33554 0.00213 0.00000 -0.02055 -0.02019 0.31535 D41 2.58612 -0.00100 0.00000 -0.04954 -0.05018 2.53595 D42 0.48796 0.00015 0.00000 -0.03600 -0.03654 0.45143 D43 -1.72073 -0.01835 0.00000 -0.08257 -0.08326 -1.80399 Item Value Threshold Converged? Maximum Force 0.101289 0.000450 NO RMS Force 0.019890 0.000300 NO Maximum Displacement 0.135392 0.001800 NO RMS Displacement 0.040051 0.001200 NO Predicted change in Energy=-3.699732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361238 0.666146 1.931320 2 6 0 -0.787669 1.122243 1.340808 3 6 0 1.488371 0.054575 1.086273 4 6 0 -0.784376 0.957802 -0.079609 5 6 0 0.712222 -1.607092 -0.252053 6 6 0 -0.749822 -1.482368 -0.297747 7 1 0 0.437725 0.698623 3.005034 8 1 0 -1.590060 1.601737 1.872759 9 1 0 2.213721 -0.368512 1.761303 10 1 0 -1.617495 1.358738 -0.630189 11 1 0 1.106495 -1.604579 -1.253934 12 1 0 1.010735 -2.509248 0.251924 13 1 0 -1.206610 -2.019186 0.517172 14 1 0 -1.290356 -1.692539 -1.202982 15 1 0 0.136386 1.344549 -0.482023 16 1 0 1.953242 0.772135 0.433484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369933 0.000000 3 C 1.535758 2.526868 0.000000 4 C 2.332666 1.429908 2.709332 0.000000 5 C 3.171423 3.498021 2.270388 2.974597 0.000000 6 C 3.289272 3.077384 3.047493 2.450145 1.468066 7 H 1.076924 2.109667 2.280416 3.328021 4.000036 8 H 2.164792 1.075508 3.533979 2.208058 4.484631 9 H 2.128642 3.377500 1.077405 3.759874 2.800390 10 H 3.310045 2.151597 3.780673 1.076092 3.790345 11 H 3.982141 4.213799 2.893992 3.394146 1.076672 12 H 3.650390 4.196148 2.738150 3.918262 1.075634 13 H 3.415988 3.274517 3.447794 3.065434 2.107948 14 H 4.256173 3.827082 4.001802 2.922720 2.218533 15 H 2.516946 2.055726 2.439559 1.076714 3.016067 16 H 2.188429 2.908334 1.075700 2.791467 2.769624 6 7 8 9 10 6 C 0.000000 7 H 4.132233 0.000000 8 H 3.863780 2.491902 0.000000 9 H 3.776632 2.416568 4.285213 0.000000 10 H 2.989190 4.227827 2.514866 4.835374 0.000000 11 H 2.091684 4.887821 5.227626 3.441725 4.073134 12 H 2.110967 4.265957 5.127518 2.882387 4.758890 13 H 1.077460 4.034821 3.885322 3.996405 3.591049 14 H 1.075081 5.139194 4.516886 4.776881 3.121763 15 H 2.968296 3.559156 2.931170 3.504627 1.760185 16 H 3.595002 2.985811 3.913405 1.769754 3.771692 11 12 13 14 15 11 H 0.000000 12 H 1.759320 0.000000 13 H 2.942647 2.286293 0.000000 14 H 2.399006 2.842321 1.752895 0.000000 15 H 3.199111 4.019318 3.757225 3.432095 0.000000 16 H 3.035314 3.418883 4.217006 4.390167 2.113475 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 1.352383 0.686767 -0.438731 2 6 0 1.494865 -0.667295 -0.287296 3 6 0 0.285381 1.456877 0.353096 4 6 0 0.569306 -1.220956 0.651553 5 6 0 -1.770254 0.528927 0.092448 6 6 0 -1.573858 -0.815153 -0.464413 7 1 0 1.969638 1.193095 -1.161499 8 1 0 2.252274 -1.252762 -0.777478 9 1 0 0.251527 2.462616 -0.031801 10 1 0 0.662720 -2.266882 0.886682 11 1 0 -2.356823 0.464688 0.993021 12 1 0 -2.260944 1.175288 -0.613547 13 1 0 -1.528218 -0.782056 -1.540398 14 1 0 -2.206901 -1.630911 -0.165089 15 1 0 0.591056 -0.641699 1.558912 16 1 0 0.478727 1.463617 1.411256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501552 2.9277730 2.1368275 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 137.8638430982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.004132 -0.000980 0.024178 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.238793563118 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0113 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 0.047019814 -0.033962710 -0.050077672 2 6 0.027526082 -0.018921970 -0.036060786 3 6 -0.077991544 0.013892963 0.049063524 4 6 -0.023767975 -0.007581167 0.029383639 5 6 -0.067492788 0.031411372 0.009817704 6 6 0.072284517 0.024726045 0.013359171 7 1 0.007182630 -0.007514180 0.013176516 8 1 -0.013896963 -0.001368157 0.007733528 9 1 0.011292193 -0.021599845 0.003382048 10 1 -0.020289302 -0.008997401 -0.010811477 11 1 0.022363409 0.019541098 -0.012159911 12 1 0.017071018 -0.002531652 0.026718288 13 1 -0.016116780 0.009439751 0.022718778 14 1 -0.005436575 0.019818122 -0.018521636 15 1 0.022164517 -0.016517431 -0.021480118 16 1 -0.001912252 0.000165162 -0.026241596 ------------------------------------------------------------------- Cartesian Forces: Max 0.077991544 RMS 0.027932707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081937433 RMS 0.016728756 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 --- -0.08786 -0.01807 -0.00160 0.00583 0.01034 Eigenvalues --- 0.01288 0.01413 0.01822 0.02104 0.02606 Eigenvalues --- 0.02885 0.03183 0.03428 0.03691 0.03830 Eigenvalues --- 0.04035 0.04274 0.04734 0.05350 0.05422 Eigenvalues --- 0.06116 0.06659 0.06949 0.09215 0.09876 Eigenvalues --- 0.10351 0.12915 0.15919 0.20394 0.32980 Eigenvalues --- 0.38487 0.38656 0.38740 0.38859 0.39960 Eigenvalues --- 0.40260 0.41497 0.42255 0.42285 0.44056 Eigenvalues --- 0.47966 0.72666 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 D43 1 -0.61977 -0.61582 0.20520 0.16136 0.15530 D10 D7 R4 D16 D41 1 0.12500 0.11206 0.09919 -0.08853 0.08727 RFO step: Lambda0=5.312660457D-03 Lambda=-1.11202213D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04974622 RMS(Int)= 0.00121647 Iteration 2 RMS(Cart)= 0.00102842 RMS(Int)= 0.00071385 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00071385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58880 0.00746 0.00000 0.02068 0.02104 2.60984 R2 2.90216 -0.08194 0.00000 -0.12514 -0.12505 2.77711 R3 2.03509 0.01342 0.00000 0.01206 0.01206 2.04716 R4 2.70213 -0.01781 0.00000 -0.03130 -0.03106 2.67108 R5 2.03242 0.01358 0.00000 0.01020 0.01020 2.04262 R6 4.29041 -0.05233 0.00000 0.09772 0.09738 4.38780 R7 2.03600 0.01820 0.00000 0.01230 0.01230 2.04830 R8 2.03278 0.01521 0.00000 0.00912 0.00912 2.04190 R9 4.63010 -0.05843 0.00000 -0.17443 -0.17430 4.45580 R10 2.03352 0.01789 0.00000 0.01082 0.01082 2.04434 R11 2.03469 0.02105 0.00000 0.01194 0.01194 2.04663 R12 2.77424 -0.04314 0.00000 -0.06548 -0.06582 2.70842 R13 2.03461 0.01955 0.00000 0.01178 0.01178 2.04639 R14 2.03265 0.01938 0.00000 0.00976 0.00976 2.04241 R15 2.03610 0.01931 0.00000 0.01315 0.01315 2.04926 R16 2.03161 0.01445 0.00000 0.00943 0.00943 2.04104 A1 2.10704 -0.00061 0.00000 0.00426 0.00425 2.11129 A2 2.07064 0.00958 0.00000 -0.00483 -0.00487 2.06578 A3 2.10423 -0.00904 0.00000 -0.00006 -0.00008 2.10415 A4 1.96923 0.01153 0.00000 0.02261 0.02277 1.99200 A5 2.16629 -0.00564 0.00000 -0.01706 -0.01722 2.14907 A6 2.14636 -0.00571 0.00000 -0.00476 -0.00489 2.14147 A7 1.94433 -0.00578 0.00000 -0.04366 -0.04362 1.90071 A8 1.88151 0.00932 0.00000 0.03842 0.03745 1.91896 A9 1.96649 0.01084 0.00000 0.04642 0.04410 2.01059 A10 1.88817 -0.01107 0.00000 -0.01318 -0.01251 1.87565 A11 1.85275 -0.01055 0.00000 -0.05017 -0.04959 1.80316 A12 1.92967 0.00615 0.00000 0.01895 0.01677 1.94644 A13 1.77522 -0.02307 0.00000 -0.00816 -0.00791 1.76731 A14 2.05287 0.01528 0.00000 0.01723 0.01688 2.06975 A15 1.90914 0.01409 0.00000 0.03289 0.03226 1.94140 A16 1.91392 -0.00087 0.00000 -0.02267 -0.02294 1.89098 A17 1.88851 -0.01286 0.00000 -0.04000 -0.03972 1.84879 A18 1.91454 0.00323 0.00000 0.01265 0.01125 1.92579 A19 1.87195 0.00253 0.00000 -0.00937 -0.00989 1.86206 A20 2.00604 -0.00832 0.00000 -0.02882 -0.02858 1.97745 A21 1.81603 -0.02047 0.00000 -0.05773 -0.05714 1.75889 A22 1.91297 0.00833 0.00000 0.03159 0.03131 1.94428 A23 1.94145 0.01047 0.00000 0.04037 0.03942 1.98086 A24 1.91381 0.00674 0.00000 0.02176 0.01893 1.93273 A25 1.66683 0.00488 0.00000 0.03652 0.03667 1.70350 A26 2.00742 -0.00413 0.00000 -0.03899 -0.03975 1.96767 A27 1.83648 -0.01814 0.00000 -0.05208 -0.05248 1.78400 A28 1.93515 0.00081 0.00000 0.01501 0.01538 1.95053 A29 2.10635 0.00625 0.00000 0.01443 0.01503 2.12138 A30 1.90317 0.00760 0.00000 0.01582 0.01371 1.91688 D1 -0.00050 -0.00071 0.00000 0.01362 0.01383 0.01333 D2 -3.08857 -0.00424 0.00000 -0.00249 -0.00212 -3.09069 D3 -3.08812 0.00111 0.00000 0.02677 0.02680 -3.06132 D4 0.10699 -0.00241 0.00000 0.01065 0.01085 0.11784 D5 -0.92206 -0.00213 0.00000 0.00459 0.00484 -0.91722 D6 -2.99111 0.00894 0.00000 0.02209 0.02307 -2.96804 D7 1.15806 -0.01228 0.00000 -0.05844 -0.05985 1.09821 D8 2.16453 -0.00340 0.00000 -0.00895 -0.00856 2.15596 D9 0.09547 0.00766 0.00000 0.00855 0.00967 0.10514 D10 -2.03854 -0.01355 0.00000 -0.07198 -0.07325 -2.11180 D11 1.13155 -0.00440 0.00000 0.01465 0.01497 1.14652 D12 -3.06155 -0.01391 0.00000 -0.01031 -0.01053 -3.07208 D13 -0.86298 0.01574 0.00000 0.05099 0.05155 -0.81143 D14 -2.06286 -0.00092 0.00000 0.03011 0.03040 -2.03246 D15 0.02723 -0.01044 0.00000 0.00514 0.00490 0.03213 D16 2.22580 0.01921 0.00000 0.06645 0.06699 2.29279 D17 0.27446 0.00075 0.00000 0.03462 0.03493 0.30939 D18 2.40609 0.00784 0.00000 0.04925 0.04909 2.45519 D19 -1.78418 -0.00239 0.00000 0.02081 0.02129 -1.76290 D20 2.33952 0.00187 0.00000 0.04789 0.04795 2.38747 D21 -1.81204 0.00897 0.00000 0.06251 0.06212 -1.74992 D22 0.28087 -0.00126 0.00000 0.03407 0.03431 0.31518 D23 -1.87219 -0.00221 0.00000 0.03659 0.03620 -1.83598 D24 0.25944 0.00489 0.00000 0.05121 0.05037 0.30981 D25 2.35235 -0.00534 0.00000 0.02277 0.02256 2.37491 D26 -1.53147 0.00641 0.00000 0.02358 0.02382 -1.50765 D27 0.49493 0.00872 0.00000 0.04850 0.04781 0.54274 D28 2.58950 0.00318 0.00000 0.00924 0.01000 2.59950 D29 2.56604 0.00235 0.00000 0.01955 0.01992 2.58596 D30 -1.69074 0.00466 0.00000 0.04447 0.04391 -1.64683 D31 0.40383 -0.00088 0.00000 0.00521 0.00610 0.40993 D32 0.47831 0.00663 0.00000 0.04133 0.04138 0.51969 D33 2.50471 0.00894 0.00000 0.06625 0.06537 2.57008 D34 -1.68391 0.00340 0.00000 0.02699 0.02756 -1.65634 D35 0.56077 0.01471 0.00000 -0.00895 -0.00898 0.55178 D36 -1.52376 0.01667 0.00000 0.01180 0.01188 -1.51188 D37 2.50401 -0.00185 0.00000 -0.04249 -0.04254 2.46147 D38 -1.62790 0.01805 0.00000 0.01281 0.01331 -1.61459 D39 2.57077 0.02001 0.00000 0.03356 0.03417 2.60494 D40 0.31535 0.00149 0.00000 -0.02073 -0.02025 0.29510 D41 2.53595 -0.00288 0.00000 -0.06224 -0.06307 2.47287 D42 0.45143 -0.00092 0.00000 -0.04149 -0.04221 0.40921 D43 -1.80399 -0.01944 0.00000 -0.09578 -0.09663 -1.90063 Item Value Threshold Converged? Maximum Force 0.081937 0.000450 NO RMS Force 0.016729 0.000300 NO Maximum Displacement 0.199853 0.001800 NO RMS Displacement 0.049893 0.001200 NO Predicted change in Energy=-3.651036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393839 0.639722 1.919044 2 6 0 -0.771483 1.071833 1.316841 3 6 0 1.500018 0.093310 1.120621 4 6 0 -0.786620 0.919750 -0.088345 5 6 0 0.679688 -1.596989 -0.243664 6 6 0 -0.742570 -1.428424 -0.297781 7 1 0 0.449997 0.654073 3.000801 8 1 0 -1.587979 1.521192 1.864355 9 1 0 2.244478 -0.347874 1.773306 10 1 0 -1.637913 1.294931 -0.640495 11 1 0 1.115587 -1.596822 -1.234963 12 1 0 0.989124 -2.471906 0.310318 13 1 0 -1.238609 -1.931989 0.524615 14 1 0 -1.296005 -1.586781 -1.211666 15 1 0 0.135634 1.274999 -0.531296 16 1 0 1.946560 0.784003 0.419848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381066 0.000000 3 C 1.469584 2.481073 0.000000 4 C 2.345530 1.413473 2.715384 0.000000 5 C 3.124403 3.415213 2.321922 2.916874 0.000000 6 C 3.237741 2.976428 3.058878 2.357907 1.433234 7 H 1.083309 2.121853 2.225326 3.338057 3.955577 8 H 2.169696 1.080907 3.482486 2.194754 4.394213 9 H 2.102725 3.364514 1.083911 3.776264 2.842010 10 H 3.332950 2.152124 3.793684 1.081819 3.727191 11 H 3.933296 4.146620 2.924570 3.356525 1.082904 12 H 3.553110 4.083002 2.738236 3.849094 1.080799 13 H 3.350078 3.141461 3.457910 2.951683 2.093405 14 H 4.196931 3.706305 4.009989 2.793568 2.200112 15 H 2.544487 2.068755 2.446786 1.083032 2.937183 16 H 2.163181 2.876665 1.080528 2.783336 2.777469 6 7 8 9 10 6 C 0.000000 7 H 4.079173 0.000000 8 H 3.753636 2.489327 0.000000 9 H 3.792024 2.393910 4.264906 0.000000 10 H 2.887171 4.246070 2.515544 4.857799 0.000000 11 H 2.087921 4.842648 5.161110 3.447310 4.037003 12 H 2.111256 4.159459 5.000132 2.868407 4.689822 13 H 1.084421 3.958612 3.720406 4.024991 3.453975 14 H 1.080071 5.080829 4.382539 4.793742 2.957601 15 H 2.852064 3.600011 2.961519 3.520246 1.777017 16 H 3.555453 2.986286 3.888832 1.789344 3.772774 11 12 13 14 15 11 H 0.000000 12 H 1.780353 0.000000 13 H 2.958157 2.302222 0.000000 14 H 2.411725 2.884735 1.771195 0.000000 15 H 3.114934 3.933962 3.645307 3.271434 0.000000 16 H 3.016164 3.395530 4.187230 4.335514 2.103617 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 1.364440 0.636244 -0.418776 2 6 0 1.402408 -0.737356 -0.280482 3 6 0 0.417793 1.448602 0.358148 4 6 0 0.458942 -1.252052 0.637595 5 6 0 -1.722292 0.597445 0.063373 6 6 0 -1.569354 -0.733069 -0.447021 7 1 0 2.005935 1.096691 -1.160417 8 1 0 2.114068 -1.363945 -0.799410 9 1 0 0.416099 2.467974 -0.010282 10 1 0 0.469408 -2.312607 0.850771 11 1 0 -2.315733 0.607389 0.969139 12 1 0 -2.118782 1.294119 -0.661588 13 1 0 -1.480817 -0.741298 -1.527790 14 1 0 -2.212888 -1.538896 -0.125990 15 1 0 0.457375 -0.682866 1.558999 16 1 0 0.553719 1.414553 1.429551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483796 3.0607767 2.1932897 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 138.6730204795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.000935 0.003258 0.028315 Ang= -3.27 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) = 0.203245659401 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.035405864 -0.023867925 -0.035693886 2 6 0.019547956 -0.010948148 -0.031354700 3 6 -0.052711959 0.014977305 0.045154278 4 6 -0.019643664 0.001675930 0.024381181 5 6 -0.054513446 0.016777970 -0.001786572 6 6 0.054967867 0.010738296 0.012685234 7 1 0.003551270 -0.007768411 0.010604871 8 1 -0.011373043 -0.003876380 0.006534037 9 1 0.009819821 -0.018006428 0.000049383 10 1 -0.015999626 -0.009159322 -0.007587400 11 1 0.020168600 0.017490819 -0.007209676 12 1 0.015378315 0.002750129 0.024147859 13 1 -0.014125849 0.010928047 0.017543922 14 1 -0.003683358 0.020663341 -0.014406315 15 1 0.016540505 -0.017784011 -0.018314947 16 1 -0.003329254 -0.004591213 -0.024747270 ------------------------------------------------------------------- Cartesian Forces: Max 0.054967867 RMS 0.021789041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056609080 RMS 0.013170418 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 --- -0.08992 -0.01598 -0.00447 0.00584 0.01034 Eigenvalues --- 0.01286 0.01413 0.01822 0.02103 0.02600 Eigenvalues --- 0.02878 0.03159 0.03413 0.03645 0.03810 Eigenvalues --- 0.04056 0.04221 0.04710 0.05374 0.05540 Eigenvalues --- 0.06114 0.06617 0.06966 0.09435 0.09923 Eigenvalues --- 0.10354 0.13607 0.15897 0.21786 0.33149 Eigenvalues --- 0.38487 0.38656 0.38740 0.38858 0.39950 Eigenvalues --- 0.40258 0.41498 0.42257 0.42286 0.44048 Eigenvalues --- 0.48022 0.72827 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D43 R12 1 0.63321 0.58432 -0.19425 -0.17163 -0.16330 D10 D7 D41 R4 D16 1 -0.13900 -0.12457 -0.10124 -0.09972 0.09860 RFO step: Lambda0=1.371967328D-03 Lambda=-8.19951783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05715215 RMS(Int)= 0.00197469 Iteration 2 RMS(Cart)= 0.00241712 RMS(Int)= 0.00096820 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00096820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60984 0.00985 0.00000 0.01911 0.01955 2.62938 R2 2.77711 -0.05661 0.00000 -0.04486 -0.04484 2.73227 R3 2.04716 0.01067 0.00000 0.01009 0.01009 2.05725 R4 2.67108 -0.01480 0.00000 -0.02585 -0.02545 2.64563 R5 2.04262 0.01029 0.00000 0.00977 0.00977 2.05239 R6 4.38780 -0.03880 0.00000 0.05310 0.05295 4.44075 R7 2.04830 0.01410 0.00000 0.00924 0.00924 2.05754 R8 2.04190 0.01174 0.00000 0.00676 0.00676 2.04866 R9 4.45580 -0.04573 0.00000 -0.21146 -0.21166 4.24413 R10 2.04434 0.01329 0.00000 0.00956 0.00956 2.05390 R11 2.04663 0.01574 0.00000 0.01077 0.01077 2.05740 R12 2.70842 -0.03012 0.00000 -0.04427 -0.04454 2.66388 R13 2.04639 0.01472 0.00000 0.00987 0.00987 2.05626 R14 2.04241 0.01455 0.00000 0.00847 0.00847 2.05088 R15 2.04926 0.01469 0.00000 0.01122 0.01122 2.06047 R16 2.04104 0.01105 0.00000 0.00910 0.00910 2.05014 A1 2.11129 0.00021 0.00000 -0.00043 -0.00072 2.11058 A2 2.06578 0.00605 0.00000 0.00229 0.00237 2.06815 A3 2.10415 -0.00636 0.00000 -0.00290 -0.00282 2.10133 A4 1.99200 0.00990 0.00000 0.02330 0.02341 2.01541 A5 2.14907 -0.00524 0.00000 -0.01715 -0.01731 2.13176 A6 2.14147 -0.00453 0.00000 -0.00543 -0.00559 2.13589 A7 1.90071 -0.00710 0.00000 -0.04954 -0.04947 1.85124 A8 1.91896 0.00920 0.00000 0.03439 0.03333 1.95230 A9 2.01059 0.01071 0.00000 0.04385 0.04033 2.05092 A10 1.87565 -0.00898 0.00000 -0.00659 -0.00591 1.86974 A11 1.80316 -0.01115 0.00000 -0.05947 -0.05869 1.74446 A12 1.94644 0.00406 0.00000 0.02515 0.02291 1.96935 A13 1.76731 -0.01864 0.00000 -0.00130 -0.00137 1.76594 A14 2.06975 0.01192 0.00000 0.01752 0.01707 2.08682 A15 1.94140 0.01191 0.00000 0.03633 0.03574 1.97714 A16 1.89098 -0.00135 0.00000 -0.03064 -0.03063 1.86035 A17 1.84879 -0.01189 0.00000 -0.05255 -0.05242 1.79637 A18 1.92579 0.00258 0.00000 0.01546 0.01322 1.93901 A19 1.86206 0.00212 0.00000 -0.00518 -0.00534 1.85672 A20 1.97745 -0.00847 0.00000 -0.04184 -0.04183 1.93563 A21 1.75889 -0.01870 0.00000 -0.06616 -0.06535 1.69353 A22 1.94428 0.00802 0.00000 0.03540 0.03484 1.97912 A23 1.98086 0.00947 0.00000 0.04223 0.04069 2.02156 A24 1.93273 0.00480 0.00000 0.02388 0.01985 1.95258 A25 1.70350 0.00569 0.00000 0.04561 0.04556 1.74906 A26 1.96767 -0.00556 0.00000 -0.05529 -0.05639 1.91128 A27 1.78400 -0.01698 0.00000 -0.05926 -0.05945 1.72456 A28 1.95053 0.00159 0.00000 0.02153 0.02230 1.97283 A29 2.12138 0.00551 0.00000 0.01150 0.01218 2.13356 A30 1.91688 0.00602 0.00000 0.01832 0.01511 1.93198 D1 0.01333 0.00009 0.00000 0.01361 0.01361 0.02694 D2 -3.09069 -0.00370 0.00000 -0.00733 -0.00722 -3.09791 D3 -3.06132 0.00205 0.00000 0.03137 0.03129 -3.03003 D4 0.11784 -0.00174 0.00000 0.01043 0.01047 0.12830 D5 -0.91722 -0.00106 0.00000 0.00719 0.00741 -0.90981 D6 -2.96804 0.00868 0.00000 0.02449 0.02539 -2.94265 D7 1.09821 -0.01350 0.00000 -0.07514 -0.07672 1.02149 D8 2.15596 -0.00258 0.00000 -0.01076 -0.01041 2.14556 D9 0.10514 0.00716 0.00000 0.00654 0.00758 0.11272 D10 -2.11180 -0.01502 0.00000 -0.09309 -0.09453 -2.20633 D11 1.14652 -0.00348 0.00000 0.01285 0.01280 1.15932 D12 -3.07208 -0.01251 0.00000 -0.01735 -0.01785 -3.08993 D13 -0.81143 0.01492 0.00000 0.05963 0.06019 -0.75123 D14 -2.03246 0.00027 0.00000 0.03340 0.03339 -1.99906 D15 0.03213 -0.00876 0.00000 0.00320 0.00274 0.03487 D16 2.29279 0.01867 0.00000 0.08017 0.08078 2.37357 D17 0.30939 0.00029 0.00000 0.04432 0.04463 0.35402 D18 2.45519 0.00651 0.00000 0.05867 0.05837 2.51356 D19 -1.76290 -0.00270 0.00000 0.02888 0.02967 -1.73323 D20 2.38747 0.00226 0.00000 0.05430 0.05426 2.44173 D21 -1.74992 0.00848 0.00000 0.06865 0.06800 -1.68192 D22 0.31518 -0.00073 0.00000 0.03886 0.03930 0.35449 D23 -1.83598 -0.00241 0.00000 0.05129 0.05050 -1.78548 D24 0.30981 0.00381 0.00000 0.06565 0.06424 0.37405 D25 2.37491 -0.00540 0.00000 0.03586 0.03554 2.41046 D26 -1.50765 0.00471 0.00000 0.02870 0.02899 -1.47866 D27 0.54274 0.00756 0.00000 0.05770 0.05649 0.59923 D28 2.59950 0.00209 0.00000 0.01868 0.01978 2.61928 D29 2.58596 0.00179 0.00000 0.02385 0.02448 2.61044 D30 -1.64683 0.00464 0.00000 0.05285 0.05197 -1.59486 D31 0.40993 -0.00083 0.00000 0.01383 0.01526 0.42519 D32 0.51969 0.00577 0.00000 0.04914 0.04902 0.56871 D33 2.57008 0.00863 0.00000 0.07814 0.07652 2.64659 D34 -1.65634 0.00315 0.00000 0.03912 0.03980 -1.61654 D35 0.55178 0.01199 0.00000 -0.01793 -0.01835 0.53344 D36 -1.51188 0.01474 0.00000 0.01314 0.01298 -1.49890 D37 2.46147 -0.00290 0.00000 -0.05469 -0.05500 2.40646 D38 -1.61459 0.01606 0.00000 0.01540 0.01581 -1.59878 D39 2.60494 0.01882 0.00000 0.04647 0.04713 2.65207 D40 0.29510 0.00118 0.00000 -0.02135 -0.02085 0.27425 D41 2.47287 -0.00453 0.00000 -0.07948 -0.08062 2.39226 D42 0.40921 -0.00178 0.00000 -0.04841 -0.04929 0.35992 D43 -1.90063 -0.01942 0.00000 -0.11624 -0.11727 -2.01790 Item Value Threshold Converged? Maximum Force 0.056609 0.000450 NO RMS Force 0.013170 0.000300 NO Maximum Displacement 0.243416 0.001800 NO RMS Displacement 0.058707 0.001200 NO Predicted change in Energy=-3.136543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415054 0.617420 1.916181 2 6 0 -0.764309 1.021122 1.297998 3 6 0 1.527693 0.117736 1.139746 4 6 0 -0.795172 0.874811 -0.094000 5 6 0 0.654784 -1.581498 -0.228781 6 6 0 -0.735792 -1.360986 -0.298322 7 1 0 0.455040 0.609944 3.004069 8 1 0 -1.597199 1.436516 1.857733 9 1 0 2.289698 -0.337867 1.770035 10 1 0 -1.665362 1.214226 -0.649765 11 1 0 1.141032 -1.584210 -1.202213 12 1 0 0.970455 -2.420318 0.383234 13 1 0 -1.281898 -1.816770 0.528058 14 1 0 -1.291593 -1.457971 -1.224962 15 1 0 0.127124 1.188350 -0.580205 16 1 0 1.944191 0.772522 0.382735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391411 0.000000 3 C 1.445857 2.468688 0.000000 4 C 2.360451 1.400006 2.736968 0.000000 5 C 3.081165 3.334443 2.349943 2.855520 0.000000 6 C 3.184739 2.867663 3.062355 2.245899 1.409667 7 H 1.088648 2.136951 2.206480 3.351301 3.910708 8 H 2.173361 1.086077 3.466935 2.183580 4.305041 9 H 2.109081 3.375889 1.088802 3.802846 2.866152 10 H 3.356842 2.154754 3.821026 1.086879 3.657373 11 H 3.885692 4.082785 2.920770 3.320212 1.088125 12 H 3.447644 3.961024 2.706389 3.768696 1.085279 13 H 3.275945 2.985689 3.465584 2.805079 2.092581 14 H 4.133603 3.576207 4.002883 2.639580 2.189981 15 H 2.576977 2.085728 2.462933 1.088729 2.841475 16 H 2.171122 2.869752 1.084103 2.782418 2.752804 6 7 8 9 10 6 C 0.000000 7 H 4.025970 0.000000 8 H 3.635467 2.491785 0.000000 9 H 3.805057 2.405651 4.273651 0.000000 10 H 2.760313 4.267524 2.518255 4.889471 0.000000 11 H 2.095070 4.793507 5.097644 3.421558 4.001536 12 H 2.120844 4.039420 4.862321 2.828466 4.607009 13 H 1.090356 3.877696 3.528644 4.060290 3.274333 14 H 1.084888 5.021126 4.239630 4.801071 2.758839 15 H 2.706140 3.645422 2.996401 3.539730 1.794021 16 H 3.492563 3.019170 3.893321 1.810231 3.780215 11 12 13 14 15 11 H 0.000000 12 H 1.800505 0.000000 13 H 2.986388 2.336308 0.000000 14 H 2.436005 2.937562 1.789388 0.000000 15 H 3.016951 3.829087 3.499191 3.071072 0.000000 16 H 2.951493 3.338022 4.139227 4.246185 2.098070 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 1.389812 0.567392 -0.400999 2 6 0 1.306870 -0.814741 -0.263701 3 6 0 0.533778 1.443192 0.367560 4 6 0 0.330515 -1.273712 0.628540 5 6 0 -1.660792 0.679457 0.017130 6 6 0 -1.551507 -0.653448 -0.428498 7 1 0 2.057392 0.974992 -1.158200 8 1 0 1.966868 -1.489408 -0.801091 9 1 0 0.577145 2.470096 0.008285 10 1 0 0.240329 -2.339196 0.823265 11 1 0 -2.257659 0.785359 0.920761 12 1 0 -1.936524 1.409150 -0.737423 13 1 0 -1.406708 -0.732451 -1.506305 14 1 0 -2.209196 -1.438898 -0.071434 15 1 0 0.290024 -0.701421 1.553838 16 1 0 0.586276 1.372935 1.448109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5243468 3.2105974 2.2499470 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 139.4222800429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 0.002868 0.007166 0.031024 Ang= 3.66 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) = 0.173064355870 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0081 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 0.028430304 -0.017974250 -0.032108753 2 6 0.019159903 -0.006421798 -0.017785250 3 6 -0.043832347 0.013862478 0.040546011 4 6 -0.014871195 0.004109658 0.013266224 5 6 -0.035085656 0.009314996 -0.004837974 6 6 0.034243946 0.004618617 0.011586837 7 1 0.001804226 -0.006958352 0.006981438 8 1 -0.008452368 -0.004950197 0.005071036 9 1 0.007191797 -0.013612978 -0.001901084 10 1 -0.011937489 -0.008183392 -0.004509334 11 1 0.016759408 0.014768257 -0.003121258 12 1 0.012202457 0.005576010 0.019672507 13 1 -0.011010783 0.010799230 0.012364140 14 1 -0.001132012 0.017974036 -0.010772504 15 1 0.011150944 -0.016080807 -0.014227055 16 1 -0.004621135 -0.006841510 -0.020224980 ------------------------------------------------------------------- Cartesian Forces: Max 0.043832347 RMS 0.016701914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047802556 RMS 0.010435863 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 --- -0.08903 -0.00748 -0.00021 0.00586 0.01034 Eigenvalues --- 0.01298 0.01453 0.01835 0.02100 0.02591 Eigenvalues --- 0.02895 0.03202 0.03376 0.03642 0.03814 Eigenvalues --- 0.04077 0.04417 0.04705 0.05316 0.05434 Eigenvalues --- 0.06081 0.06661 0.06991 0.09366 0.09879 Eigenvalues --- 0.10340 0.13402 0.15946 0.21692 0.33476 Eigenvalues --- 0.38486 0.38655 0.38740 0.38859 0.39969 Eigenvalues --- 0.40255 0.41510 0.42261 0.42285 0.44118 Eigenvalues --- 0.48078 0.72827 Eigenvectors required to have negative eigenvalues: R9 R6 R2 D43 R12 1 0.61594 0.61452 -0.20396 -0.16448 -0.16075 D10 D7 R4 D41 D16 1 -0.13444 -0.12366 -0.09748 -0.09533 0.09358 RFO step: Lambda0=1.222166621D-03 Lambda=-6.26289066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.08217902 RMS(Int)= 0.00303209 Iteration 2 RMS(Cart)= 0.00304146 RMS(Int)= 0.00137920 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00137919 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 0.00367 0.00000 0.01677 0.01769 2.64708 R2 2.73227 -0.04780 0.00000 -0.09690 -0.09778 2.63449 R3 2.05725 0.00709 0.00000 0.01134 0.01134 2.06858 R4 2.64563 -0.00756 0.00000 -0.02417 -0.02231 2.62332 R5 2.05239 0.00720 0.00000 0.00975 0.00975 2.06214 R6 4.44075 -0.03212 0.00000 -0.18474 -0.18568 4.25507 R7 2.05754 0.00963 0.00000 0.01117 0.01117 2.06871 R8 2.04866 0.00822 0.00000 0.00943 0.00943 2.05809 R9 4.24413 -0.03557 0.00000 0.01956 0.01954 4.26368 R10 2.05390 0.00931 0.00000 0.00699 0.00699 2.06090 R11 2.05740 0.01117 0.00000 0.00980 0.00980 2.06720 R12 2.66388 -0.01706 0.00000 -0.02410 -0.02444 2.63945 R13 2.05626 0.01024 0.00000 0.00874 0.00874 2.06500 R14 2.05088 0.01033 0.00000 0.01033 0.01033 2.06121 R15 2.06047 0.01037 0.00000 0.00947 0.00947 2.06995 R16 2.05014 0.00817 0.00000 0.00821 0.00821 2.05836 A1 2.11058 0.00164 0.00000 0.01652 0.01540 2.12598 A2 2.06815 0.00345 0.00000 -0.00899 -0.00848 2.05967 A3 2.10133 -0.00517 0.00000 -0.00830 -0.00773 2.09360 A4 2.01541 0.00716 0.00000 0.02364 0.02528 2.04069 A5 2.13176 -0.00410 0.00000 -0.01865 -0.01961 2.11215 A6 2.13589 -0.00302 0.00000 -0.00461 -0.00558 2.13031 A7 1.85124 -0.00411 0.00000 -0.02694 -0.02767 1.82357 A8 1.95230 0.00689 0.00000 0.03566 0.03514 1.98744 A9 2.05092 0.00771 0.00000 0.04109 0.03810 2.08903 A10 1.86974 -0.00761 0.00000 -0.02998 -0.02892 1.84082 A11 1.74446 -0.01025 0.00000 -0.05884 -0.05806 1.68640 A12 1.96935 0.00266 0.00000 0.01449 0.01114 1.98049 A13 1.76594 -0.01461 0.00000 -0.06391 -0.06440 1.70154 A14 2.08682 0.00910 0.00000 0.03260 0.03060 2.11743 A15 1.97714 0.00834 0.00000 0.03484 0.03186 2.00901 A16 1.86035 -0.00125 0.00000 -0.00078 0.00037 1.86073 A17 1.79637 -0.00925 0.00000 -0.05041 -0.04945 1.74692 A18 1.93901 0.00154 0.00000 0.01905 0.01708 1.95609 A19 1.85672 0.00088 0.00000 0.03559 0.03433 1.89105 A20 1.93563 -0.00714 0.00000 -0.07123 -0.07248 1.86314 A21 1.69353 -0.01535 0.00000 -0.06894 -0.06750 1.62604 A22 1.97912 0.00697 0.00000 0.03718 0.03849 2.01761 A23 2.02156 0.00751 0.00000 0.02524 0.02465 2.04620 A24 1.95258 0.00257 0.00000 0.01892 0.01353 1.96611 A25 1.74906 0.00364 0.00000 0.02841 0.02815 1.77721 A26 1.91128 -0.00481 0.00000 -0.06332 -0.06488 1.84640 A27 1.72456 -0.01362 0.00000 -0.04999 -0.04863 1.67592 A28 1.97283 0.00176 0.00000 0.02323 0.02390 1.99673 A29 2.13356 0.00483 0.00000 0.01433 0.01381 2.14737 A30 1.93198 0.00387 0.00000 0.01986 0.01655 1.94854 D1 0.02694 0.00047 0.00000 -0.01410 -0.01362 0.01332 D2 -3.09791 -0.00290 0.00000 -0.03956 -0.03926 -3.13717 D3 -3.03003 0.00196 0.00000 -0.00332 -0.00290 -3.03294 D4 0.12830 -0.00140 0.00000 -0.02878 -0.02855 0.09976 D5 -0.90981 -0.00099 0.00000 -0.05477 -0.05396 -0.96377 D6 -2.94265 0.00697 0.00000 -0.02154 -0.02052 -2.96317 D7 1.02149 -0.01250 0.00000 -0.12464 -0.12606 0.89543 D8 2.14556 -0.00209 0.00000 -0.06576 -0.06489 2.08067 D9 0.11272 0.00587 0.00000 -0.03253 -0.03145 0.08127 D10 -2.20633 -0.01359 0.00000 -0.13563 -0.13699 -2.34332 D11 1.15932 -0.00249 0.00000 -0.01922 -0.01951 1.13980 D12 -3.08993 -0.01018 0.00000 -0.05059 -0.05191 3.14134 D13 -0.75123 0.01280 0.00000 0.05964 0.06055 -0.69068 D14 -1.99906 0.00088 0.00000 0.00616 0.00628 -1.99279 D15 0.03487 -0.00681 0.00000 -0.02521 -0.02613 0.00875 D16 2.37357 0.01616 0.00000 0.08502 0.08634 2.45991 D17 0.35402 0.00018 0.00000 0.09538 0.09441 0.44843 D18 2.51356 0.00499 0.00000 0.12114 0.11857 2.63212 D19 -1.73323 -0.00199 0.00000 0.08509 0.08576 -1.64746 D20 2.44173 0.00219 0.00000 0.10769 0.10709 2.54882 D21 -1.68192 0.00701 0.00000 0.13345 0.13124 -1.55067 D22 0.35449 0.00003 0.00000 0.09740 0.09844 0.45293 D23 -1.78548 -0.00213 0.00000 0.08696 0.08669 -1.69879 D24 0.37405 0.00269 0.00000 0.11272 0.11084 0.48490 D25 2.41046 -0.00430 0.00000 0.07667 0.07804 2.48850 D26 -1.47866 0.00446 0.00000 0.09757 0.09637 -1.38228 D27 0.59923 0.00636 0.00000 0.11277 0.11046 0.70969 D28 2.61928 0.00266 0.00000 0.08980 0.08944 2.70871 D29 2.61044 0.00210 0.00000 0.09331 0.09312 2.70356 D30 -1.59486 0.00401 0.00000 0.10852 0.10721 -1.48765 D31 0.42519 0.00030 0.00000 0.08555 0.08619 0.51137 D32 0.56871 0.00506 0.00000 0.09503 0.09566 0.66437 D33 2.64659 0.00697 0.00000 0.11023 0.10975 2.75634 D34 -1.61654 0.00326 0.00000 0.08726 0.08872 -1.52782 D35 0.53344 0.00973 0.00000 -0.05593 -0.05865 0.47479 D36 -1.49890 0.01253 0.00000 -0.00795 -0.00897 -1.50786 D37 2.40646 -0.00273 0.00000 -0.09221 -0.09366 2.31281 D38 -1.59878 0.01375 0.00000 -0.01445 -0.01576 -1.61454 D39 2.65207 0.01655 0.00000 0.03353 0.03392 2.68599 D40 0.27425 0.00128 0.00000 -0.05073 -0.05077 0.22348 D41 2.39226 -0.00477 0.00000 -0.10615 -0.10825 2.28400 D42 0.35992 -0.00197 0.00000 -0.05817 -0.05857 0.30135 D43 -2.01790 -0.01724 0.00000 -0.14243 -0.14327 -2.16117 Item Value Threshold Converged? Maximum Force 0.047803 0.000450 NO RMS Force 0.010436 0.000300 NO Maximum Displacement 0.336330 0.001800 NO RMS Displacement 0.082257 0.001200 NO Predicted change in Energy=-3.014374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439687 0.557028 1.871673 2 6 0 -0.755749 0.984378 1.279665 3 6 0 1.515396 0.102579 1.110177 4 6 0 -0.829451 0.920225 -0.105091 5 6 0 0.654773 -1.555365 -0.147055 6 6 0 -0.713982 -1.324428 -0.302126 7 1 0 0.481178 0.501408 2.964118 8 1 0 -1.588259 1.341548 1.888066 9 1 0 2.311442 -0.361962 1.700861 10 1 0 -1.726254 1.234455 -0.640223 11 1 0 1.236528 -1.583944 -1.071637 12 1 0 0.953401 -2.329253 0.561212 13 1 0 -1.335188 -1.726881 0.505318 14 1 0 -1.220377 -1.380858 -1.264837 15 1 0 0.085346 1.206225 -0.632352 16 1 0 1.885253 0.707872 0.283771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400774 0.000000 3 C 1.394112 2.442211 0.000000 4 C 2.377018 1.388199 2.764729 0.000000 5 C 2.929800 3.236572 2.251684 2.886733 0.000000 6 C 3.097778 2.798998 3.000179 2.256240 1.396735 7 H 1.094647 2.144908 2.160039 3.363509 3.733610 8 H 2.174466 1.091235 3.431155 2.173931 4.191063 9 H 2.092173 3.376048 1.094712 3.843263 2.753826 10 H 3.385237 2.165731 3.854002 1.090579 3.700756 11 H 3.725827 4.011742 2.771721 3.387233 1.092752 12 H 3.211203 3.797041 2.555583 3.765850 1.090745 13 H 3.198961 2.878592 3.440728 2.763248 2.101179 14 H 4.043378 3.504955 3.914809 2.606303 2.189994 15 H 2.610968 2.100587 2.509878 1.093916 2.861143 16 H 2.152637 2.836045 1.089092 2.750622 2.611883 6 7 8 9 10 6 C 0.000000 7 H 3.928159 0.000000 8 H 3.559315 2.479171 0.000000 9 H 3.753863 2.385601 4.259655 0.000000 10 H 2.772523 4.289684 2.534316 4.932769 0.000000 11 H 2.112815 4.605058 5.029688 3.214875 4.111881 12 H 2.129599 3.742938 4.657827 2.648265 4.617792 13 H 1.095368 3.782877 3.375099 4.073112 3.199173 14 H 1.089235 4.931761 4.181820 4.723056 2.736040 15 H 2.674356 3.686197 3.028493 3.585889 1.811836 16 H 3.351050 3.032872 3.878220 1.826013 3.764842 11 12 13 14 15 11 H 0.000000 12 H 1.817097 0.000000 13 H 3.020090 2.367196 0.000000 14 H 2.472843 2.993195 1.807307 0.000000 15 H 3.050121 3.831151 3.451858 2.966134 0.000000 16 H 2.740510 3.188957 4.043309 4.050422 2.080218 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 1.286974 0.660702 -0.383937 2 6 0 1.304194 -0.736725 -0.288701 3 6 0 0.439324 1.440390 0.401636 4 6 0 0.424208 -1.316033 0.615247 5 6 0 -1.618716 0.625120 -0.010541 6 6 0 -1.492083 -0.707676 -0.408644 7 1 0 1.896669 1.130477 -1.162290 8 1 0 1.976010 -1.334249 -0.907103 9 1 0 0.401765 2.492840 0.102749 10 1 0 0.377446 -2.397592 0.747180 11 1 0 -2.210982 0.794053 0.892116 12 1 0 -1.820448 1.361742 -0.789268 13 1 0 -1.313787 -0.844811 -1.480669 14 1 0 -2.101706 -1.510906 0.003198 15 1 0 0.313332 -0.781077 1.562972 16 1 0 0.418293 1.294864 1.480756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4562369 3.4194556 2.3334477 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 140.3705453163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.010442 -0.001169 -0.024109 Ang= -3.01 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) = 0.145295210205 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0068 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 0.000702197 -0.003571191 -0.008246766 2 6 0.011946017 -0.000649357 -0.013941788 3 6 -0.007728791 0.005425100 0.020317988 4 6 -0.008260043 0.006968752 0.011428467 5 6 -0.026275135 0.000227134 -0.009848217 6 6 0.023761182 -0.002888403 0.009749073 7 1 -0.000623304 -0.005812935 0.004635632 8 1 -0.005708790 -0.005672963 0.003273849 9 1 0.005542446 -0.009674724 -0.003500725 10 1 -0.008153432 -0.007287954 -0.001467483 11 1 0.011768389 0.012207917 -0.000089113 12 1 0.007789248 0.006939756 0.014318354 13 1 -0.008030232 0.010602518 0.007246582 14 1 0.001590930 0.015788229 -0.006994008 15 1 0.006011432 -0.014723908 -0.011249495 16 1 -0.004332113 -0.007877971 -0.015632350 ------------------------------------------------------------------- Cartesian Forces: Max 0.026275135 RMS 0.010051140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024319760 RMS 0.006675007 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 --- -0.08816 -0.01200 0.00013 0.00595 0.01033 Eigenvalues --- 0.01301 0.01439 0.01827 0.02097 0.02580 Eigenvalues --- 0.02845 0.03141 0.03356 0.03560 0.03780 Eigenvalues --- 0.04053 0.04297 0.04623 0.05372 0.05490 Eigenvalues --- 0.06068 0.06591 0.06881 0.09423 0.09943 Eigenvalues --- 0.10327 0.13918 0.15925 0.23520 0.33390 Eigenvalues --- 0.38486 0.38655 0.38739 0.38858 0.39938 Eigenvalues --- 0.40249 0.41509 0.42274 0.42284 0.44122 Eigenvalues --- 0.47992 0.72741 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 D43 1 -0.63392 -0.60921 0.18915 0.16429 0.16051 D10 D7 R4 D16 D41 1 0.12763 0.11854 0.09784 -0.09308 0.09003 RFO step: Lambda0=1.127856422D-03 Lambda=-3.95661796D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.07216598 RMS(Int)= 0.00344164 Iteration 2 RMS(Cart)= 0.00291404 RMS(Int)= 0.00198167 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00198167 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64708 0.00297 0.00000 0.00987 0.01056 2.65764 R2 2.63449 -0.00736 0.00000 0.06168 0.06143 2.69592 R3 2.06858 0.00490 0.00000 0.00598 0.00598 2.07456 R4 2.62332 -0.00527 0.00000 -0.01860 -0.01764 2.60567 R5 2.06214 0.00432 0.00000 0.00964 0.00964 2.07177 R6 4.25507 -0.02062 0.00000 -0.03249 -0.03281 4.22226 R7 2.06871 0.00625 0.00000 0.00258 0.00258 2.07128 R8 2.05809 0.00601 0.00000 0.00520 0.00520 2.06329 R9 4.26368 -0.02432 0.00000 -0.09066 -0.09096 4.17272 R10 2.06090 0.00532 0.00000 0.00595 0.00595 2.06685 R11 2.06720 0.00660 0.00000 0.00596 0.00596 2.07316 R12 2.63945 -0.01317 0.00000 -0.04046 -0.04086 2.59858 R13 2.06500 0.00602 0.00000 0.00548 0.00548 2.07049 R14 2.06121 0.00651 0.00000 0.00757 0.00757 2.06878 R15 2.06995 0.00600 0.00000 0.00596 0.00596 2.07590 R16 2.05836 0.00462 0.00000 0.00708 0.00708 2.06544 A1 2.12598 -0.00077 0.00000 -0.00952 -0.01062 2.11536 A2 2.05967 0.00183 0.00000 0.01039 0.01072 2.07038 A3 2.09360 -0.00121 0.00000 -0.00330 -0.00290 2.09070 A4 2.04069 0.00580 0.00000 0.03251 0.03252 2.07320 A5 2.11215 -0.00343 0.00000 -0.02205 -0.02245 2.08970 A6 2.13031 -0.00240 0.00000 -0.01079 -0.01122 2.11909 A7 1.82357 -0.00534 0.00000 -0.03977 -0.03967 1.78390 A8 1.98744 0.00643 0.00000 0.04148 0.04008 2.02752 A9 2.08903 0.00551 0.00000 0.02524 0.01956 2.10858 A10 1.84082 -0.00469 0.00000 -0.01670 -0.01564 1.82518 A11 1.68640 -0.00821 0.00000 -0.08464 -0.08451 1.60189 A12 1.98049 0.00047 0.00000 0.03029 0.02666 2.00715 A13 1.70154 -0.00806 0.00000 -0.00780 -0.00838 1.69316 A14 2.11743 0.00422 0.00000 0.01228 0.01041 2.12783 A15 2.00901 0.00628 0.00000 0.05135 0.04863 2.05763 A16 1.86073 -0.00135 0.00000 -0.03303 -0.03239 1.82833 A17 1.74692 -0.00891 0.00000 -0.10086 -0.09980 1.64712 A18 1.95609 0.00142 0.00000 0.02683 0.02148 1.97757 A19 1.89105 0.00171 0.00000 0.01586 0.01533 1.90638 A20 1.86314 -0.00731 0.00000 -0.09427 -0.09378 1.76936 A21 1.62604 -0.01083 0.00000 -0.08576 -0.08403 1.54201 A22 2.01761 0.00527 0.00000 0.05212 0.05070 2.06832 A23 2.04620 0.00488 0.00000 0.03976 0.03695 2.08316 A24 1.96611 0.00112 0.00000 0.02196 0.01269 1.97880 A25 1.77721 0.00568 0.00000 0.04840 0.04781 1.82502 A26 1.84640 -0.00646 0.00000 -0.09379 -0.09474 1.75166 A27 1.67592 -0.01115 0.00000 -0.08660 -0.08562 1.59031 A28 1.99673 0.00208 0.00000 0.04397 0.04434 2.04107 A29 2.14737 0.00222 0.00000 0.00980 0.00948 2.15685 A30 1.94854 0.00292 0.00000 0.02459 0.01669 1.96523 D1 0.01332 0.00053 0.00000 0.00002 0.00033 0.01365 D2 -3.13717 -0.00296 0.00000 -0.04253 -0.04232 3.10370 D3 -3.03294 0.00238 0.00000 0.02944 0.02978 -3.00316 D4 0.09976 -0.00112 0.00000 -0.01312 -0.01286 0.08689 D5 -0.96377 0.00069 0.00000 -0.00666 -0.00631 -0.97009 D6 -2.96317 0.00641 0.00000 0.01721 0.01816 -2.94500 D7 0.89543 -0.01059 0.00000 -0.12656 -0.12785 0.76758 D8 2.08067 -0.00102 0.00000 -0.03591 -0.03538 2.04528 D9 0.08127 0.00470 0.00000 -0.01204 -0.01091 0.07037 D10 -2.34332 -0.01231 0.00000 -0.15581 -0.15692 -2.50024 D11 1.13980 -0.00281 0.00000 -0.01285 -0.01354 1.12626 D12 3.14134 -0.00859 0.00000 -0.05446 -0.05565 3.08568 D13 -0.69068 0.00985 0.00000 0.09227 0.09354 -0.59714 D14 -1.99279 0.00073 0.00000 0.03024 0.02991 -1.96288 D15 0.00875 -0.00505 0.00000 -0.01137 -0.01221 -0.00346 D16 2.45991 0.01340 0.00000 0.13536 0.13699 2.59690 D17 0.44843 -0.00056 0.00000 0.06402 0.06383 0.51226 D18 2.63212 0.00235 0.00000 0.07860 0.07674 2.70886 D19 -1.64746 -0.00179 0.00000 0.05247 0.05447 -1.59299 D20 2.54882 0.00206 0.00000 0.08464 0.08401 2.63283 D21 -1.55067 0.00497 0.00000 0.09922 0.09691 -1.45376 D22 0.45293 0.00083 0.00000 0.07309 0.07465 0.52758 D23 -1.69879 -0.00171 0.00000 0.08148 0.08039 -1.61840 D24 0.48490 0.00120 0.00000 0.09606 0.09330 0.57819 D25 2.48850 -0.00295 0.00000 0.06993 0.07103 2.55953 D26 -1.38228 0.00141 0.00000 0.06228 0.06216 -1.32013 D27 0.70969 0.00366 0.00000 0.09504 0.09187 0.80157 D28 2.70871 0.00118 0.00000 0.06721 0.06896 2.77767 D29 2.70356 0.00098 0.00000 0.06476 0.06603 2.76959 D30 -1.48765 0.00322 0.00000 0.09752 0.09574 -1.39191 D31 0.51137 0.00075 0.00000 0.06969 0.07283 0.58420 D32 0.66437 0.00367 0.00000 0.08961 0.08940 0.75376 D33 2.75634 0.00591 0.00000 0.12237 0.11912 2.87546 D34 -1.52782 0.00344 0.00000 0.09454 0.09620 -1.43162 D35 0.47479 0.00503 0.00000 -0.05327 -0.05483 0.41996 D36 -1.50786 0.00842 0.00000 0.01007 0.00951 -1.49835 D37 2.31281 -0.00394 0.00000 -0.12282 -0.12406 2.18874 D38 -1.61454 0.00973 0.00000 0.02224 0.02237 -1.59217 D39 2.68599 0.01311 0.00000 0.08558 0.08671 2.77270 D40 0.22348 0.00075 0.00000 -0.04731 -0.04687 0.17661 D41 2.28400 -0.00483 0.00000 -0.12947 -0.13135 2.15266 D42 0.30135 -0.00144 0.00000 -0.06613 -0.06701 0.23434 D43 -2.16117 -0.01381 0.00000 -0.19902 -0.20058 -2.36175 Item Value Threshold Converged? Maximum Force 0.024320 0.000450 NO RMS Force 0.006675 0.000300 NO Maximum Displacement 0.265409 0.001800 NO RMS Displacement 0.072177 0.001200 NO Predicted change in Energy=-2.366819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444696 0.543386 1.879099 2 6 0 -0.754523 0.959271 1.273482 3 6 0 1.551070 0.096093 1.097366 4 6 0 -0.854897 0.913658 -0.100965 5 6 0 0.641143 -1.547165 -0.112563 6 6 0 -0.692875 -1.278514 -0.310432 7 1 0 0.478387 0.454750 2.972807 8 1 0 -1.601908 1.264600 1.898514 9 1 0 2.367859 -0.385792 1.646934 10 1 0 -1.780058 1.175679 -0.622181 11 1 0 1.305301 -1.567353 -0.983738 12 1 0 0.936440 -2.247786 0.675101 13 1 0 -1.388083 -1.604021 0.475366 14 1 0 -1.162014 -1.240410 -1.296874 15 1 0 0.048016 1.120807 -0.688673 16 1 0 1.855192 0.635826 0.198296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406364 0.000000 3 C 1.426619 2.468168 0.000000 4 C 2.397227 1.378862 2.809464 0.000000 5 C 2.894083 3.186099 2.234322 2.879917 0.000000 6 C 3.067155 2.742311 2.984415 2.208109 1.375111 7 H 1.097811 2.159239 2.190106 3.381762 3.681530 8 H 2.170049 1.096336 3.456663 2.163124 4.120890 9 H 2.148449 3.420224 1.096076 3.889714 2.725099 10 H 3.406718 2.166124 3.901123 1.093730 3.679104 11 H 3.659467 3.965066 2.675528 3.406047 1.095655 12 H 3.079297 3.674593 2.459644 3.715628 1.094753 13 H 3.152920 2.758415 3.451941 2.637262 2.113446 14 H 3.981238 3.407547 3.857389 2.482846 2.179006 15 H 2.661620 2.126080 2.549342 1.097070 2.793167 16 H 2.196165 2.840995 1.091846 2.740680 2.517141 6 7 8 9 10 6 C 0.000000 7 H 3.893035 0.000000 8 H 3.489014 2.477416 0.000000 9 H 3.741167 2.456534 4.306523 0.000000 10 H 2.702262 4.306303 2.528547 4.979186 0.000000 11 H 2.128256 4.519617 4.977871 3.073362 4.144200 12 H 2.136687 3.576726 4.502978 2.541740 4.558773 13 H 1.098520 3.736236 3.209371 4.118708 3.014131 14 H 1.092983 4.877977 4.084004 4.675081 2.583539 15 H 2.539435 3.746370 3.071882 3.620300 1.830106 16 H 3.227406 3.102626 3.903541 1.845287 3.765590 11 12 13 14 15 11 H 0.000000 12 H 1.830517 0.000000 13 H 3.063437 2.420275 0.000000 14 H 2.508503 3.050738 1.823227 0.000000 15 H 2.982287 3.741203 3.292728 2.722026 0.000000 16 H 2.559997 3.063767 3.951267 3.854779 2.070702 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 1.284362 0.672487 -0.369240 2 6 0 1.287753 -0.730273 -0.268687 3 6 0 0.409614 1.468508 0.428512 4 6 0 0.413382 -1.335129 0.609313 5 6 0 -1.593763 0.614763 -0.071280 6 6 0 -1.451526 -0.713735 -0.396537 7 1 0 1.883308 1.144600 -1.158899 8 1 0 1.944437 -1.320384 -0.918678 9 1 0 0.334528 2.527079 0.154338 10 1 0 0.336480 -2.423065 0.691326 11 1 0 -2.169149 0.875208 0.824017 12 1 0 -1.675489 1.357435 -0.871433 13 1 0 -1.200120 -0.946517 -1.440258 14 1 0 -2.007835 -1.518375 0.090993 15 1 0 0.181933 -0.811840 1.545348 16 1 0 0.272968 1.256139 1.490753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845851 3.5517769 2.3660924 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 140.8010644600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000713 0.009534 -0.002526 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.126627667651 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.031797988 -0.014572770 -0.030418742 2 6 0.012887024 0.000108129 -0.004514943 3 6 -0.038844125 0.018973000 0.037085718 4 6 -0.003445958 0.007765139 0.004755776 5 6 -0.005942555 -0.005340556 -0.005695318 6 6 0.003061651 -0.004813723 0.004830324 7 1 0.000200198 -0.003963774 0.000079935 8 1 -0.002939839 -0.004549245 0.001544542 9 1 0.001260022 -0.004598789 -0.002482090 10 1 -0.004666328 -0.004524287 0.000429856 11 1 0.006441861 0.008536067 0.000734749 12 1 0.003799776 0.005342155 0.008576957 13 1 -0.004045803 0.006866484 0.003515055 14 1 0.002909317 0.010136059 -0.004335785 15 1 0.002078112 -0.009457756 -0.006393091 16 1 -0.004551343 -0.005906131 -0.007712942 ------------------------------------------------------------------- Cartesian Forces: Max 0.038844125 RMS 0.011754637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049034896 RMS 0.006454416 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 --- -0.09156 -0.00100 0.00005 0.00592 0.01030 Eigenvalues --- 0.01272 0.01450 0.01811 0.02089 0.02563 Eigenvalues --- 0.02744 0.03121 0.03307 0.03525 0.03822 Eigenvalues --- 0.03997 0.04282 0.04898 0.05077 0.05341 Eigenvalues --- 0.05999 0.06584 0.06804 0.09231 0.09953 Eigenvalues --- 0.10324 0.13724 0.16005 0.26459 0.33521 Eigenvalues --- 0.38485 0.38654 0.38739 0.38858 0.39917 Eigenvalues --- 0.40262 0.41518 0.42282 0.42381 0.44140 Eigenvalues --- 0.47928 0.72700 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D43 R12 1 -0.61489 -0.57877 0.20236 0.19617 0.16274 D10 D7 D16 D41 D13 1 0.15492 0.14234 -0.11738 0.11411 -0.10276 RFO step: Lambda0=5.413420871D-04 Lambda=-3.10962287D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.07597620 RMS(Int)= 0.00218041 Iteration 2 RMS(Cart)= 0.00246655 RMS(Int)= 0.00079608 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00079608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65764 -0.00286 0.00000 0.00419 0.00455 2.66219 R2 2.69592 -0.04903 0.00000 -0.13784 -0.13856 2.55736 R3 2.07456 0.00041 0.00000 0.00568 0.00568 2.08025 R4 2.60567 -0.00348 0.00000 0.00285 0.00394 2.60961 R5 2.07177 0.00189 0.00000 0.00335 0.00335 2.07512 R6 4.22226 -0.01078 0.00000 -0.14897 -0.14899 4.07327 R7 2.07128 0.00172 0.00000 0.00465 0.00465 2.07594 R8 2.06329 0.00216 0.00000 0.00859 0.00859 2.07188 R9 4.17272 -0.01221 0.00000 -0.14569 -0.14614 4.02659 R10 2.06685 0.00266 0.00000 0.00237 0.00237 2.06922 R11 2.07316 0.00335 0.00000 0.00409 0.00409 2.07725 R12 2.59858 -0.00221 0.00000 0.03518 0.03515 2.63373 R13 2.07049 0.00316 0.00000 0.00173 0.00173 2.07221 R14 2.06878 0.00378 0.00000 0.00447 0.00447 2.07325 R15 2.07590 0.00304 0.00000 0.00033 0.00033 2.07624 R16 2.06544 0.00302 0.00000 0.00462 0.00462 2.07006 A1 2.11536 0.00295 0.00000 0.01731 0.01612 2.13148 A2 2.07038 0.00036 0.00000 -0.01548 -0.01488 2.05550 A3 2.09070 -0.00329 0.00000 -0.00175 -0.00119 2.08952 A4 2.07320 0.00217 0.00000 0.01603 0.01662 2.08982 A5 2.08970 -0.00139 0.00000 -0.00730 -0.00782 2.08188 A6 2.11909 -0.00085 0.00000 -0.01002 -0.01046 2.10863 A7 1.78390 0.00308 0.00000 -0.00319 -0.00378 1.78011 A8 2.02752 0.00173 0.00000 0.03584 0.03566 2.06318 A9 2.10858 0.00172 0.00000 0.01932 0.01720 2.12578 A10 1.82518 -0.00520 0.00000 -0.02984 -0.02925 1.79594 A11 1.60189 -0.00616 0.00000 -0.06476 -0.06436 1.53753 A12 2.00715 0.00094 0.00000 -0.00302 -0.00591 2.00124 A13 1.69316 -0.00560 0.00000 -0.00047 -0.00137 1.69179 A14 2.12783 0.00360 0.00000 0.00530 0.00446 2.13230 A15 2.05763 0.00139 0.00000 0.01903 0.01873 2.07636 A16 1.82833 -0.00148 0.00000 -0.01986 -0.01884 1.80949 A17 1.64712 -0.00350 0.00000 -0.05378 -0.05384 1.59328 A18 1.97757 0.00042 0.00000 0.01279 0.01124 1.98881 A19 1.90638 -0.00250 0.00000 0.01405 0.01285 1.91922 A20 1.76936 -0.00220 0.00000 -0.06465 -0.06505 1.70431 A21 1.54201 -0.00567 0.00000 -0.00933 -0.00783 1.53418 A22 2.06832 0.00306 0.00000 0.00674 0.00692 2.07523 A23 2.08316 0.00267 0.00000 0.00013 -0.00061 2.08255 A24 1.97880 0.00001 0.00000 0.02830 0.02719 2.00599 A25 1.82502 -0.00133 0.00000 0.03110 0.02970 1.85471 A26 1.75166 -0.00097 0.00000 -0.05892 -0.05928 1.69239 A27 1.59031 -0.00556 0.00000 -0.02107 -0.01925 1.57106 A28 2.04107 0.00031 0.00000 0.01153 0.01245 2.05351 A29 2.15685 0.00262 0.00000 -0.02085 -0.02111 2.13574 A30 1.96523 0.00115 0.00000 0.03235 0.03113 1.99636 D1 0.01365 0.00099 0.00000 0.00382 0.00367 0.01732 D2 3.10370 -0.00059 0.00000 -0.02463 -0.02517 3.07853 D3 -3.00316 0.00103 0.00000 0.00322 0.00331 -2.99985 D4 0.08689 -0.00056 0.00000 -0.02522 -0.02553 0.06136 D5 -0.97009 -0.00174 0.00000 -0.01235 -0.01193 -0.98202 D6 -2.94500 0.00180 0.00000 0.00949 0.01000 -2.93500 D7 0.76758 -0.00664 0.00000 -0.08641 -0.08697 0.68061 D8 2.04528 -0.00151 0.00000 -0.01269 -0.01249 2.03279 D9 0.07037 0.00202 0.00000 0.00915 0.00944 0.07981 D10 -2.50024 -0.00642 0.00000 -0.08675 -0.08753 -2.58777 D11 1.12626 0.00032 0.00000 -0.02497 -0.02606 1.10020 D12 3.08568 -0.00418 0.00000 -0.04788 -0.04871 3.03697 D13 -0.59714 0.00716 0.00000 0.03322 0.03322 -0.56392 D14 -1.96288 0.00195 0.00000 0.00388 0.00313 -1.95975 D15 -0.00346 -0.00255 0.00000 -0.01904 -0.01952 -0.02298 D16 2.59690 0.00879 0.00000 0.06207 0.06242 2.65931 D17 0.51226 0.00003 0.00000 0.08671 0.08595 0.59821 D18 2.70886 0.00109 0.00000 0.06442 0.06376 2.77262 D19 -1.59299 -0.00020 0.00000 0.08777 0.08748 -1.50551 D20 2.63283 0.00116 0.00000 0.11288 0.11191 2.74473 D21 -1.45376 0.00222 0.00000 0.09058 0.08972 -1.36404 D22 0.52758 0.00093 0.00000 0.11393 0.11344 0.64102 D23 -1.61840 -0.00059 0.00000 0.08502 0.08496 -1.53345 D24 0.57819 0.00047 0.00000 0.06273 0.06276 0.64096 D25 2.55953 -0.00082 0.00000 0.08607 0.08649 2.64602 D26 -1.32013 0.00387 0.00000 0.11655 0.11590 -1.20423 D27 0.80157 0.00331 0.00000 0.11627 0.11513 0.91670 D28 2.77767 0.00323 0.00000 0.13907 0.13879 2.91646 D29 2.76959 0.00277 0.00000 0.11774 0.11786 2.88745 D30 -1.39191 0.00220 0.00000 0.11745 0.11709 -1.27481 D31 0.58420 0.00212 0.00000 0.14026 0.14076 0.72495 D32 0.75376 0.00378 0.00000 0.12607 0.12573 0.87949 D33 2.87546 0.00322 0.00000 0.12578 0.12496 3.00042 D34 -1.43162 0.00314 0.00000 0.14859 0.14862 -1.28300 D35 0.41996 0.00466 0.00000 -0.07452 -0.07644 0.34352 D36 -1.49835 0.00654 0.00000 -0.02812 -0.02897 -1.52733 D37 2.18874 -0.00229 0.00000 -0.08680 -0.08806 2.10068 D38 -1.59217 0.00750 0.00000 -0.00513 -0.00586 -1.59803 D39 2.77270 0.00937 0.00000 0.04127 0.04161 2.81431 D40 0.17661 0.00054 0.00000 -0.01741 -0.01748 0.15913 D41 2.15266 -0.00269 0.00000 -0.07713 -0.07831 2.07435 D42 0.23434 -0.00082 0.00000 -0.03074 -0.03084 0.20350 D43 -2.36175 -0.00965 0.00000 -0.08941 -0.08993 -2.45168 Item Value Threshold Converged? Maximum Force 0.049035 0.000450 NO RMS Force 0.006454 0.000300 NO Maximum Displacement 0.227509 0.001800 NO RMS Displacement 0.076043 0.001200 NO Predicted change in Energy=-1.662046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487852 0.509552 1.844648 2 6 0 -0.728884 0.926517 1.269909 3 6 0 1.531583 0.088213 1.093312 4 6 0 -0.886007 0.891847 -0.101633 5 6 0 0.646728 -1.515165 -0.043486 6 6 0 -0.684132 -1.216973 -0.330402 7 1 0 0.533244 0.420076 2.940884 8 1 0 -1.565666 1.202650 1.925186 9 1 0 2.371211 -0.405580 1.601228 10 1 0 -1.843230 1.114196 -0.584625 11 1 0 1.374748 -1.531889 -0.863346 12 1 0 0.878832 -2.183675 0.794900 13 1 0 -1.442454 -1.504619 0.410774 14 1 0 -1.060266 -1.141955 -1.356493 15 1 0 -0.010828 1.070107 -0.742412 16 1 0 1.791015 0.569725 0.143095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408769 0.000000 3 C 1.353294 2.417364 0.000000 4 C 2.412809 1.380949 2.813977 0.000000 5 C 2.773043 3.095016 2.155481 2.854184 0.000000 6 C 3.014179 2.675360 2.939364 2.130777 1.393710 7 H 1.100818 2.154439 2.126108 3.390244 3.558722 8 H 2.168827 1.098108 3.395134 2.160215 4.019561 9 H 2.108023 3.390405 1.098538 3.897759 2.628709 10 H 3.420658 2.171701 3.906082 1.094986 3.661455 11 H 3.505324 3.875539 2.545160 3.400841 1.096569 12 H 2.916901 3.533226 2.382563 3.657495 1.097119 13 H 3.136711 2.675391 3.442073 2.513015 2.138023 14 H 3.920643 3.359521 3.772603 2.396120 2.185658 15 H 2.693655 2.141415 2.590952 1.099232 2.757627 16 H 2.144093 2.783325 1.096390 2.707416 2.385576 6 7 8 9 10 6 C 0.000000 7 H 3.855288 0.000000 8 H 3.423354 2.459571 0.000000 9 H 3.704683 2.419609 4.265015 0.000000 10 H 2.615814 4.307974 2.526660 4.984895 0.000000 11 H 2.149927 4.357804 4.888726 2.887150 4.175504 12 H 2.154919 3.391784 4.326698 2.457435 4.493179 13 H 1.098697 3.742898 3.104501 4.143563 2.830129 14 H 1.095430 4.842175 4.064728 4.589706 2.509786 15 H 2.419467 3.779580 3.090496 3.653000 1.839711 16 H 3.089149 3.071157 3.852758 1.847701 3.746166 11 12 13 14 15 11 H 0.000000 12 H 1.849469 0.000000 13 H 3.092046 2.448885 0.000000 14 H 2.514863 3.077950 1.844133 0.000000 15 H 2.950395 3.707010 3.163637 2.524209 0.000000 16 H 2.367063 2.972901 3.850958 3.648070 2.069092 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 1.283262 0.622474 -0.322106 2 6 0 1.212890 -0.783365 -0.264713 3 6 0 0.490925 1.414278 0.437272 4 6 0 0.297905 -1.389779 0.573192 5 6 0 -1.479556 0.735437 -0.112708 6 6 0 -1.456163 -0.633873 -0.371300 7 1 0 1.924040 1.072808 -1.095672 8 1 0 1.835266 -1.380499 -0.944360 9 1 0 0.454190 2.487443 0.205426 10 1 0 0.141975 -2.473587 0.579431 11 1 0 -2.011886 1.098188 0.774703 12 1 0 -1.444595 1.441340 -0.951843 13 1 0 -1.207346 -0.955986 -1.391824 14 1 0 -2.067296 -1.347570 0.191835 15 1 0 0.032147 -0.895272 1.518257 16 1 0 0.247928 1.162108 1.476230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018988 3.7982700 2.4452777 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 142.0422961309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 -0.005744 0.006257 0.032433 Ang= -3.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116803650520 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.032847542 0.012823172 0.015123878 2 6 0.007923223 0.003819986 -0.000420482 3 6 0.025953600 -0.007897246 -0.013457462 4 6 0.000709741 0.000906969 0.002906536 5 6 -0.017705848 -0.002712588 -0.005972861 6 6 0.014499015 -0.004170912 0.005951438 7 1 -0.001824803 -0.002405849 0.001923791 8 1 -0.001637498 -0.003371108 0.000898706 9 1 0.002974509 -0.002452832 -0.001957647 10 1 -0.003044189 -0.001790035 0.001572416 11 1 0.003254259 0.004006710 0.000754395 12 1 0.001338776 0.002128543 0.003453643 13 1 -0.002435891 0.002476705 0.000708152 14 1 0.002581900 0.004134609 -0.002312277 15 1 0.000723270 -0.003309739 -0.003999947 16 1 -0.000462523 -0.002186387 -0.005172279 ------------------------------------------------------------------- Cartesian Forces: Max 0.032847542 RMS 0.008296273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033801577 RMS 0.004350894 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 --- -0.09449 -0.02544 0.00090 0.00592 0.01033 Eigenvalues --- 0.01321 0.01485 0.01817 0.02098 0.02554 Eigenvalues --- 0.02706 0.03197 0.03392 0.03536 0.03833 Eigenvalues --- 0.04012 0.04361 0.04780 0.05260 0.05494 Eigenvalues --- 0.06003 0.06629 0.06876 0.09131 0.10037 Eigenvalues --- 0.10354 0.13967 0.15991 0.31641 0.35461 Eigenvalues --- 0.38485 0.38653 0.38739 0.38863 0.39883 Eigenvalues --- 0.40318 0.41528 0.42281 0.42711 0.44500 Eigenvalues --- 0.47849 0.72441 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D43 R12 1 -0.62781 -0.58433 0.21532 0.17361 0.16480 D10 D7 D16 R4 D13 1 0.13365 0.12272 -0.10752 0.10330 -0.10188 RFO step: Lambda0=4.181826117D-04 Lambda=-2.87589583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.07965743 RMS(Int)= 0.00362706 Iteration 2 RMS(Cart)= 0.00411476 RMS(Int)= 0.00109284 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00109283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66219 -0.00678 0.00000 -0.01790 -0.01707 2.64512 R2 2.55736 0.03380 0.00000 0.17215 0.17248 2.72984 R3 2.08025 0.00204 0.00000 0.00074 0.00074 2.08098 R4 2.60961 -0.00010 0.00000 -0.00176 -0.00124 2.60837 R5 2.07512 0.00094 0.00000 0.00679 0.00679 2.08191 R6 4.07327 -0.00292 0.00000 -0.00382 -0.00441 4.06885 R7 2.07594 0.00247 0.00000 -0.00090 -0.00090 2.07504 R8 2.07188 0.00341 0.00000 0.00702 0.00702 2.07890 R9 4.02659 -0.00304 0.00000 0.11958 0.11960 4.14619 R10 2.06922 0.00160 0.00000 0.00701 0.00701 2.07623 R11 2.07725 0.00237 0.00000 0.00505 0.00505 2.08229 R12 2.63373 -0.01247 0.00000 -0.05345 -0.05427 2.57946 R13 2.07221 0.00154 0.00000 0.00600 0.00600 2.07821 R14 2.07325 0.00163 0.00000 0.00654 0.00654 2.07980 R15 2.07624 0.00151 0.00000 0.00375 0.00375 2.07999 R16 2.07006 0.00156 0.00000 0.01025 0.01025 2.08031 A1 2.13148 -0.00301 0.00000 -0.02596 -0.02605 2.10543 A2 2.05550 0.00049 0.00000 0.02043 0.02019 2.07569 A3 2.08952 0.00232 0.00000 0.00331 0.00339 2.09290 A4 2.08982 0.00162 0.00000 0.02701 0.02665 2.11647 A5 2.08188 -0.00124 0.00000 -0.01489 -0.01543 2.06646 A6 2.10863 -0.00057 0.00000 -0.01623 -0.01686 2.09177 A7 1.78011 -0.00437 0.00000 -0.02218 -0.02305 1.75706 A8 2.06318 0.00302 0.00000 0.02873 0.02842 2.09161 A9 2.12578 0.00059 0.00000 -0.00661 -0.00776 2.11802 A10 1.79594 0.00006 0.00000 -0.01584 -0.01427 1.78167 A11 1.53753 -0.00103 0.00000 -0.02841 -0.02925 1.50828 A12 2.00124 -0.00124 0.00000 0.00687 0.00613 2.00736 A13 1.69179 0.00061 0.00000 0.01676 0.01450 1.70629 A14 2.13230 -0.00194 0.00000 -0.02863 -0.02875 2.10354 A15 2.07636 0.00276 0.00000 0.04621 0.04599 2.12235 A16 1.80949 -0.00021 0.00000 -0.02694 -0.02590 1.78359 A17 1.59328 -0.00332 0.00000 -0.05697 -0.05616 1.53711 A18 1.98881 0.00051 0.00000 0.01262 0.01075 1.99956 A19 1.91922 0.00200 0.00000 0.02335 0.01872 1.93794 A20 1.70431 -0.00441 0.00000 -0.11229 -0.11041 1.59390 A21 1.53418 -0.00149 0.00000 -0.00041 0.00190 1.53608 A22 2.07523 0.00142 0.00000 0.02205 0.02132 2.09655 A23 2.08255 0.00049 0.00000 0.01170 0.01093 2.09348 A24 2.00599 -0.00008 0.00000 0.01107 0.00864 2.01464 A25 1.85471 0.00437 0.00000 0.03760 0.03371 1.88842 A26 1.69239 -0.00397 0.00000 -0.07943 -0.07825 1.61413 A27 1.57106 -0.00251 0.00000 -0.01321 -0.01048 1.56058 A28 2.05351 0.00166 0.00000 0.04330 0.04419 2.09770 A29 2.13574 -0.00172 0.00000 -0.03740 -0.03718 2.09856 A30 1.99636 0.00084 0.00000 0.01680 0.01514 2.01149 D1 0.01732 0.00011 0.00000 -0.00592 -0.00504 0.01228 D2 3.07853 -0.00262 0.00000 -0.06464 -0.06454 3.01399 D3 -2.99985 0.00177 0.00000 0.01432 0.01567 -2.98418 D4 0.06136 -0.00095 0.00000 -0.04440 -0.04383 0.01753 D5 -0.98202 0.00118 0.00000 -0.03792 -0.03646 -1.01847 D6 -2.93500 0.00267 0.00000 -0.01667 -0.01575 -2.95075 D7 0.68061 -0.00271 0.00000 -0.08825 -0.08790 0.59271 D8 2.03279 -0.00065 0.00000 -0.05742 -0.05623 1.97656 D9 0.07981 0.00083 0.00000 -0.03617 -0.03553 0.04428 D10 -2.58777 -0.00454 0.00000 -0.10775 -0.10767 -2.69544 D11 1.10020 -0.00260 0.00000 -0.03889 -0.03972 1.06048 D12 3.03697 -0.00314 0.00000 -0.07082 -0.07171 2.96527 D13 -0.56392 0.00041 0.00000 0.00943 0.00961 -0.55430 D14 -1.95975 0.00020 0.00000 0.02064 0.02052 -1.93923 D15 -0.02298 -0.00034 0.00000 -0.01128 -0.01146 -0.03444 D16 2.65931 0.00321 0.00000 0.06897 0.06986 2.72917 D17 0.59821 -0.00048 0.00000 0.12249 0.12216 0.72037 D18 2.77262 -0.00039 0.00000 0.09737 0.09701 2.86962 D19 -1.50551 -0.00076 0.00000 0.10603 0.10611 -1.39940 D20 2.74473 0.00107 0.00000 0.13866 0.13859 2.88333 D21 -1.36404 0.00117 0.00000 0.11355 0.11344 -1.25061 D22 0.64102 0.00079 0.00000 0.12221 0.12254 0.76356 D23 -1.53345 -0.00044 0.00000 0.13789 0.13767 -1.39578 D24 0.64096 -0.00035 0.00000 0.11278 0.11252 0.75347 D25 2.64602 -0.00072 0.00000 0.12144 0.12162 2.76764 D26 -1.20423 -0.00217 0.00000 0.11414 0.11438 -1.08985 D27 0.91670 -0.00060 0.00000 0.14033 0.13956 1.05625 D28 2.91646 -0.00032 0.00000 0.15104 0.15126 3.06772 D29 2.88745 -0.00025 0.00000 0.14727 0.14807 3.03552 D30 -1.27481 0.00131 0.00000 0.17346 0.17325 -1.10156 D31 0.72495 0.00160 0.00000 0.18418 0.18495 0.90991 D32 0.87949 0.00018 0.00000 0.15380 0.15366 1.03315 D33 3.00042 0.00174 0.00000 0.17998 0.17884 -3.10393 D34 -1.28300 0.00203 0.00000 0.19070 0.19054 -1.09246 D35 0.34352 -0.00182 0.00000 -0.14461 -0.14564 0.19788 D36 -1.52733 -0.00053 0.00000 -0.09181 -0.09210 -1.61942 D37 2.10068 -0.00262 0.00000 -0.15044 -0.15184 1.94884 D38 -1.59803 0.00156 0.00000 -0.02995 -0.02939 -1.62742 D39 2.81431 0.00285 0.00000 0.02285 0.02415 2.83846 D40 0.15913 0.00076 0.00000 -0.03578 -0.03559 0.12354 D41 2.07435 -0.00217 0.00000 -0.12510 -0.12606 1.94829 D42 0.20350 -0.00088 0.00000 -0.07230 -0.07252 0.13098 D43 -2.45168 -0.00297 0.00000 -0.13094 -0.13226 -2.58394 Item Value Threshold Converged? Maximum Force 0.033802 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.310655 0.001800 NO RMS Displacement 0.079443 0.001200 NO Predicted change in Energy=-1.670291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479435 0.534676 1.872289 2 6 0 -0.726467 0.953000 1.297777 3 6 0 1.570751 0.078696 1.042897 4 6 0 -0.914766 0.929547 -0.069409 5 6 0 0.626677 -1.553682 0.003618 6 6 0 -0.645323 -1.227241 -0.368741 7 1 0 0.538777 0.426195 2.966535 8 1 0 -1.574614 1.176767 1.964348 9 1 0 2.438272 -0.412750 1.502930 10 1 0 -1.911676 1.100589 -0.498418 11 1 0 1.432160 -1.576559 -0.744787 12 1 0 0.795733 -2.171060 0.898906 13 1 0 -1.494341 -1.472862 0.287260 14 1 0 -0.895875 -1.099387 -1.433052 15 1 0 -0.080254 1.093297 -0.770097 16 1 0 1.755258 0.513801 0.049482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399735 0.000000 3 C 1.444569 2.471150 0.000000 4 C 2.422790 1.380291 2.852888 0.000000 5 C 2.806216 3.128786 2.153145 2.923663 0.000000 6 C 3.064579 2.745418 2.934140 2.194068 1.364990 7 H 1.101210 2.159425 2.210454 3.403396 3.564620 8 H 2.154036 1.101699 3.456610 2.152367 4.018145 9 H 2.207054 3.452960 1.098062 3.939146 2.613721 10 H 3.414370 2.157039 3.942996 1.098696 3.706808 11 H 3.494866 3.902616 2.440265 3.499252 1.099744 12 H 2.892840 3.497991 2.383860 3.671131 1.100580 13 H 3.230838 2.737806 3.517543 2.496935 2.141425 14 H 3.935342 3.420295 3.688149 2.444678 2.142094 15 H 2.758172 2.171031 2.653711 1.101902 2.846907 16 H 2.225036 2.812489 1.100106 2.704812 2.355904 6 7 8 9 10 6 C 0.000000 7 H 3.906406 0.000000 8 H 3.476513 2.456452 0.000000 9 H 3.697986 2.540482 4.340820 0.000000 10 H 2.653160 4.297141 2.486892 5.021716 0.000000 11 H 2.139946 4.310808 4.894988 2.723773 4.290578 12 H 2.138776 3.329692 4.238119 2.480813 4.470600 13 H 1.100681 3.862447 3.136814 4.250545 2.722886 14 H 1.100855 4.872575 4.145345 4.495330 2.597169 15 H 2.421835 3.845860 3.117253 3.711846 1.851477 16 H 2.994817 3.161755 3.897984 1.854054 3.753787 11 12 13 14 15 11 H 0.000000 12 H 1.860161 0.000000 13 H 3.104881 2.471038 0.000000 14 H 2.474095 3.073768 1.859333 0.000000 15 H 3.068578 3.769476 3.114934 2.431585 0.000000 16 H 2.259395 2.975011 3.816184 3.439300 2.092039 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 1.190935 0.828885 -0.328732 2 6 0 1.361291 -0.558898 -0.263190 3 6 0 0.193654 1.487187 0.482963 4 6 0 0.577215 -1.338669 0.562878 5 6 0 -1.589340 0.478479 -0.179963 6 6 0 -1.366706 -0.859333 -0.334529 7 1 0 1.728831 1.395521 -1.104783 8 1 0 2.044105 -1.037578 -0.983170 9 1 0 -0.054966 2.540237 0.295839 10 1 0 0.604155 -2.434380 0.486563 11 1 0 -2.152161 0.847459 0.689820 12 1 0 -1.590762 1.140406 -1.059240 13 1 0 -1.067145 -1.260984 -1.314549 14 1 0 -1.845284 -1.582931 0.343151 15 1 0 0.187996 -0.955536 1.519907 16 1 0 -0.057066 1.121883 1.489902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402198 3.6923392 2.3907401 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 141.3045605297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996217 -0.000219 0.002279 -0.086873 Ang= -9.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117274176856 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 0.051918905 -0.019825747 -0.039126672 2 6 0.004014411 -0.001214214 -0.007694740 3 6 -0.050182475 0.023993363 0.039504150 4 6 -0.000124348 0.002860644 0.004723978 5 6 0.007084762 -0.007693233 0.003383690 6 6 -0.009539689 -0.001215723 -0.004993901 7 1 0.001556862 -0.001769481 -0.003234631 8 1 -0.000382726 -0.001462667 0.000000824 9 1 -0.002921344 0.000834186 0.000892723 10 1 0.000240954 -0.000918594 0.000673630 11 1 0.000929586 0.000023414 0.000437437 12 1 0.001470005 0.001945054 0.001100007 13 1 0.000115792 0.002113790 -0.000751166 14 1 -0.000444040 0.004604737 0.001409712 15 1 -0.001176616 -0.002783838 0.000976939 16 1 -0.002560039 0.000508310 0.002698018 ------------------------------------------------------------------- Cartesian Forces: Max 0.051918905 RMS 0.014223034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069509267 RMS 0.007842428 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 --- -0.09899 -0.00496 0.00289 0.00590 0.01030 Eigenvalues --- 0.01327 0.01468 0.01795 0.02100 0.02545 Eigenvalues --- 0.02641 0.03168 0.03395 0.03483 0.03829 Eigenvalues --- 0.03980 0.04297 0.04665 0.05198 0.05413 Eigenvalues --- 0.05975 0.06600 0.06787 0.08889 0.09949 Eigenvalues --- 0.10330 0.13665 0.15985 0.32360 0.38483 Eigenvalues --- 0.38649 0.38739 0.38746 0.39186 0.39856 Eigenvalues --- 0.40622 0.41547 0.42281 0.43472 0.46668 Eigenvalues --- 0.47810 0.72238 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D43 R12 1 0.60506 0.59020 -0.20215 -0.19751 -0.16372 D10 D7 D16 D41 R4 1 -0.14945 -0.13573 0.11997 -0.11084 -0.10779 RFO step: Lambda0=2.449829366D-03 Lambda=-1.44849604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.05774737 RMS(Int)= 0.00619850 Iteration 2 RMS(Cart)= 0.00900491 RMS(Int)= 0.00053461 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00053452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64512 0.00022 0.00000 -0.00450 -0.00396 2.64115 R2 2.72984 -0.06951 0.00000 -0.09157 -0.09185 2.63799 R3 2.08098 -0.00296 0.00000 0.00022 0.00022 2.08120 R4 2.60837 -0.00896 0.00000 0.01161 0.01243 2.62081 R5 2.08191 0.00000 0.00000 0.00031 0.00031 2.08222 R6 4.06885 0.00243 0.00000 0.01281 0.01274 4.08160 R7 2.07504 -0.00231 0.00000 0.00140 0.00140 2.07644 R8 2.07890 -0.00266 0.00000 0.00244 0.00244 2.08134 R9 4.14619 -0.00413 0.00000 -0.25814 -0.25847 3.88772 R10 2.07623 -0.00062 0.00000 0.00121 0.00121 2.07744 R11 2.08229 -0.00193 0.00000 -0.00005 -0.00005 2.08224 R12 2.57946 0.00822 0.00000 0.04687 0.04640 2.62585 R13 2.07821 0.00038 0.00000 0.00122 0.00122 2.07943 R14 2.07980 0.00003 0.00000 -0.00146 -0.00146 2.07833 R15 2.07999 -0.00101 0.00000 -0.00315 -0.00315 2.07683 R16 2.08031 -0.00073 0.00000 0.00070 0.00070 2.08102 A1 2.10543 0.00560 0.00000 0.00393 0.00266 2.10810 A2 2.07569 -0.00022 0.00000 -0.00044 0.00024 2.07593 A3 2.09290 -0.00520 0.00000 -0.00416 -0.00359 2.08932 A4 2.11647 0.00010 0.00000 0.00178 0.00160 2.11807 A5 2.06646 0.00029 0.00000 0.00424 0.00418 2.07064 A6 2.09177 -0.00028 0.00000 -0.00859 -0.00854 2.08323 A7 1.75706 0.00577 0.00000 -0.03036 -0.03141 1.72565 A8 2.09161 -0.00228 0.00000 0.00241 0.00300 2.09460 A9 2.11802 -0.00038 0.00000 -0.00256 -0.00293 2.11509 A10 1.78167 -0.00339 0.00000 -0.00163 -0.00159 1.78008 A11 1.50828 -0.00021 0.00000 0.02847 0.02907 1.53735 A12 2.00736 0.00182 0.00000 0.00243 0.00229 2.00965 A13 1.70629 -0.00306 0.00000 0.02709 0.02662 1.73291 A14 2.10354 0.00324 0.00000 -0.00954 -0.00932 2.09423 A15 2.12235 -0.00244 0.00000 0.00278 0.00243 2.12478 A16 1.78359 -0.00136 0.00000 -0.02431 -0.02389 1.75970 A17 1.53711 0.00176 0.00000 0.01109 0.01098 1.54809 A18 1.99956 0.00008 0.00000 0.00163 0.00167 2.00123 A19 1.93794 -0.00528 0.00000 -0.02899 -0.03102 1.90692 A20 1.59390 0.00357 0.00000 -0.00754 -0.00798 1.58592 A21 1.53608 -0.00092 0.00000 0.04394 0.04525 1.58132 A22 2.09655 0.00010 0.00000 -0.01744 -0.01715 2.07939 A23 2.09348 0.00184 0.00000 0.00040 0.00032 2.09379 A24 2.01464 -0.00081 0.00000 0.01668 0.01658 2.03122 A25 1.88842 -0.00454 0.00000 0.04273 0.04100 1.92942 A26 1.61413 0.00303 0.00000 -0.04164 -0.04133 1.57280 A27 1.56058 -0.00245 0.00000 0.00683 0.00820 1.56877 A28 2.09770 -0.00175 0.00000 0.00584 0.00640 2.10409 A29 2.09856 0.00425 0.00000 -0.01461 -0.01488 2.08368 A30 2.01149 -0.00084 0.00000 0.00475 0.00461 2.01610 D1 0.01228 0.00091 0.00000 0.01655 0.01629 0.02857 D2 3.01399 0.00172 0.00000 -0.00519 -0.00549 3.00850 D3 -2.98418 -0.00008 0.00000 0.02213 0.02188 -2.96230 D4 0.01753 0.00072 0.00000 0.00039 0.00010 0.01762 D5 -1.01847 -0.00336 0.00000 -0.00598 -0.00625 -1.02473 D6 -2.95075 -0.00220 0.00000 0.01580 0.01574 -2.93501 D7 0.59271 -0.00013 0.00000 0.00862 0.00832 0.60102 D8 1.97656 -0.00193 0.00000 -0.01129 -0.01156 1.96500 D9 0.04428 -0.00077 0.00000 0.01049 0.01043 0.05471 D10 -2.69544 0.00130 0.00000 0.00330 0.00301 -2.69244 D11 1.06048 0.00336 0.00000 0.00410 0.00388 1.06436 D12 2.96527 0.00079 0.00000 -0.01050 -0.01062 2.95465 D13 -0.55430 0.00359 0.00000 -0.02634 -0.02632 -0.58062 D14 -1.93923 0.00250 0.00000 0.02512 0.02481 -1.91442 D15 -0.03444 -0.00008 0.00000 0.01052 0.01031 -0.02413 D16 2.72917 0.00272 0.00000 -0.00532 -0.00539 2.72378 D17 0.72037 0.00106 0.00000 0.09973 0.09830 0.81867 D18 2.86962 0.00140 0.00000 0.06876 0.06806 2.93768 D19 -1.39940 0.00048 0.00000 0.08606 0.08538 -1.31402 D20 2.88333 -0.00046 0.00000 0.09006 0.08933 2.97266 D21 -1.25061 -0.00013 0.00000 0.05910 0.05909 -1.19152 D22 0.76356 -0.00105 0.00000 0.07639 0.07641 0.83996 D23 -1.39578 0.00125 0.00000 0.09839 0.09779 -1.29799 D24 0.75347 0.00159 0.00000 0.06743 0.06755 0.82102 D25 2.76764 0.00067 0.00000 0.08472 0.08487 2.85250 D26 -1.08985 0.00501 0.00000 0.08908 0.08942 -1.00043 D27 1.05625 0.00318 0.00000 0.08925 0.08892 1.14517 D28 3.06772 0.00226 0.00000 0.09392 0.09355 -3.12192 D29 3.03552 0.00304 0.00000 0.09725 0.09774 3.13326 D30 -1.10156 0.00121 0.00000 0.09743 0.09724 -1.00432 D31 0.90991 0.00029 0.00000 0.10210 0.10187 1.01177 D32 1.03315 0.00266 0.00000 0.09463 0.09522 1.12837 D33 -3.10393 0.00083 0.00000 0.09481 0.09472 -3.00921 D34 -1.09246 -0.00009 0.00000 0.09948 0.09934 -0.99312 D35 0.19788 0.00381 0.00000 -0.09141 -0.09204 0.10584 D36 -1.61942 0.00396 0.00000 -0.07118 -0.07122 -1.69065 D37 1.94884 -0.00031 0.00000 -0.06151 -0.06205 1.88679 D38 -1.62742 0.00287 0.00000 -0.05192 -0.05232 -1.67973 D39 2.83846 0.00302 0.00000 -0.03168 -0.03150 2.80697 D40 0.12354 -0.00125 0.00000 -0.02201 -0.02232 0.10122 D41 1.94829 0.00011 0.00000 -0.05503 -0.05567 1.89262 D42 0.13098 0.00025 0.00000 -0.03479 -0.03485 0.09613 D43 -2.58394 -0.00401 0.00000 -0.02513 -0.02568 -2.60962 Item Value Threshold Converged? Maximum Force 0.069509 0.000450 NO RMS Force 0.007842 0.000300 NO Maximum Displacement 0.199156 0.001800 NO RMS Displacement 0.062700 0.001200 NO Predicted change in Energy=-7.186640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519780 0.522274 1.852334 2 6 0 -0.702680 0.908581 1.295780 3 6 0 1.576189 0.108521 1.038993 4 6 0 -0.918963 0.862629 -0.073352 5 6 0 0.607198 -1.550861 0.052779 6 6 0 -0.650373 -1.153184 -0.384483 7 1 0 0.596102 0.410194 2.945278 8 1 0 -1.551145 1.106261 1.970419 9 1 0 2.456978 -0.373778 1.485056 10 1 0 -1.933284 1.000058 -0.474358 11 1 0 1.430031 -1.620779 -0.674486 12 1 0 0.704730 -2.162871 0.961352 13 1 0 -1.544703 -1.367473 0.217248 14 1 0 -0.827030 -1.008179 -1.461733 15 1 0 -0.109116 1.056382 -0.794973 16 1 0 1.740031 0.555254 0.045685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397639 0.000000 3 C 1.395964 2.428843 0.000000 4 C 2.427775 1.386871 2.834039 0.000000 5 C 2.746622 3.051178 2.159887 2.858323 0.000000 6 C 3.029813 2.660243 2.928440 2.057290 1.389542 7 H 1.101323 2.157793 2.164601 3.407675 3.494627 8 H 2.154928 1.101865 3.412221 2.153139 3.923784 9 H 2.165765 3.415217 1.098806 3.918459 2.618899 10 H 3.414572 2.157810 3.924471 1.099336 3.638559 11 H 3.435994 3.850723 2.438822 3.470800 1.100390 12 H 2.835147 3.395064 2.434069 3.586174 1.099807 13 H 3.241410 2.655683 3.548773 2.334384 2.165954 14 H 3.890915 3.360552 3.643640 2.331517 2.155286 15 H 2.772908 2.178396 2.664981 1.101876 2.833638 16 H 2.180385 2.766661 1.101397 2.679347 2.391460 6 7 8 9 10 6 C 0.000000 7 H 3.883961 0.000000 8 H 3.385563 2.458766 0.000000 9 H 3.709215 2.491931 4.300132 0.000000 10 H 2.508065 4.294141 2.476740 5.000113 0.000000 11 H 2.151935 4.233555 4.829045 2.696898 4.268575 12 H 2.160334 3.250912 4.098098 2.558417 4.361709 13 H 1.099011 3.896831 3.031997 4.313724 2.496901 14 H 1.101228 4.843432 4.095712 4.457661 2.496342 15 H 2.311632 3.860618 3.119186 3.718700 1.852986 16 H 2.969484 3.120457 3.852278 1.857122 3.736515 11 12 13 14 15 11 H 0.000000 12 H 1.869731 0.000000 13 H 3.115830 2.499259 0.000000 14 H 2.467663 3.090460 1.860947 0.000000 15 H 3.090418 3.756410 2.993421 2.285253 0.000000 16 H 2.312978 3.049344 3.809959 3.362504 2.092171 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 1.375450 0.441727 -0.303145 2 6 0 1.089278 -0.925770 -0.265044 3 6 0 0.668105 1.342225 0.495279 4 6 0 0.076129 -1.428980 0.537278 5 6 0 -1.324699 0.940095 -0.234199 6 6 0 -1.525015 -0.433937 -0.286535 7 1 0 2.065590 0.820550 -1.073283 8 1 0 1.577190 -1.588049 -0.998143 9 1 0 0.761569 2.422946 0.320120 10 1 0 -0.248404 -2.473033 0.422509 11 1 0 -1.762554 1.514186 0.596199 12 1 0 -1.112464 1.499829 -1.156820 13 1 0 -1.385028 -0.983506 -1.227919 14 1 0 -2.195190 -0.910598 0.445832 15 1 0 -0.173491 -0.974129 1.509354 16 1 0 0.317297 1.059643 1.500344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3694188 3.8709919 2.4593804 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 142.2091884407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987375 0.002200 0.003193 0.158352 Ang= 18.23 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) = 0.112856682265 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.006801907 -0.001341313 -0.011329705 2 6 0.004772183 0.001518122 0.002724742 3 6 -0.013754858 -0.002519683 0.004301087 4 6 0.002083352 -0.004384587 -0.000610790 5 6 -0.000846316 0.006079853 0.002205897 6 6 0.001973265 0.002544305 0.000717638 7 1 -0.000197954 -0.000528094 -0.000726344 8 1 0.000252998 -0.000447066 0.000005765 9 1 -0.000889450 0.000590103 -0.000247929 10 1 -0.000169241 0.001926908 0.000562160 11 1 -0.000080029 -0.001336951 0.001456738 12 1 0.000945527 0.001645774 -0.000666769 13 1 -0.000227399 -0.005304079 -0.000443654 14 1 -0.000338112 -0.001865265 -0.000619644 15 1 0.000054920 0.003892281 0.001175058 16 1 -0.000380794 -0.000470306 0.001495752 ------------------------------------------------------------------- Cartesian Forces: Max 0.013754858 RMS 0.003434412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014464309 RMS 0.002198989 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 --- -0.10265 -0.00747 0.00577 0.00916 0.01055 Eigenvalues --- 0.01459 0.01488 0.01796 0.02097 0.02571 Eigenvalues --- 0.02954 0.03242 0.03384 0.03504 0.03833 Eigenvalues --- 0.04220 0.04528 0.05080 0.05338 0.05400 Eigenvalues --- 0.05981 0.06635 0.06946 0.08864 0.09905 Eigenvalues --- 0.10319 0.13653 0.15961 0.32238 0.38482 Eigenvalues --- 0.38648 0.38739 0.38801 0.39453 0.39840 Eigenvalues --- 0.40808 0.41553 0.42304 0.43486 0.47719 Eigenvalues --- 0.47844 0.71946 Eigenvectors required to have negative eigenvalues: R9 R6 R2 D43 R12 1 0.61591 0.59174 -0.19490 -0.18716 -0.16530 D10 D7 D16 R4 D13 1 -0.14366 -0.13246 0.12317 -0.11323 0.10993 RFO step: Lambda0=6.914972206D-10 Lambda=-1.02511454D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.07144984 RMS(Int)= 0.00237600 Iteration 2 RMS(Cart)= 0.00295343 RMS(Int)= 0.00083241 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00083240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64115 -0.00608 0.00000 -0.00629 -0.00696 2.63419 R2 2.63799 -0.01446 0.00000 -0.04233 -0.04303 2.59496 R3 2.08120 -0.00068 0.00000 0.00048 0.00048 2.08168 R4 2.62081 -0.00087 0.00000 -0.00109 -0.00110 2.61970 R5 2.08222 -0.00027 0.00000 0.00037 0.00037 2.08259 R6 4.08160 -0.00689 0.00000 -0.19781 -0.19748 3.88412 R7 2.07644 -0.00107 0.00000 0.00123 0.00123 2.07767 R8 2.08134 -0.00160 0.00000 0.00104 0.00104 2.08238 R9 3.88772 0.00319 0.00000 0.16215 0.16228 4.04999 R10 2.07744 0.00019 0.00000 0.00245 0.00245 2.07989 R11 2.08224 -0.00004 0.00000 0.00151 0.00151 2.08375 R12 2.62585 -0.00339 0.00000 -0.00475 -0.00407 2.62178 R13 2.07943 -0.00094 0.00000 0.00018 0.00018 2.07962 R14 2.07833 -0.00138 0.00000 0.00086 0.00086 2.07919 R15 2.07683 0.00098 0.00000 0.00458 0.00458 2.08141 R16 2.08102 0.00041 0.00000 0.00182 0.00182 2.08284 A1 2.10810 0.00156 0.00000 0.00394 0.00475 2.11285 A2 2.07593 -0.00065 0.00000 -0.00556 -0.00623 2.06970 A3 2.08932 -0.00093 0.00000 -0.00145 -0.00196 2.08736 A4 2.11807 -0.00118 0.00000 0.00415 0.00560 2.12367 A5 2.07064 0.00030 0.00000 -0.00535 -0.00646 2.06418 A6 2.08323 0.00084 0.00000 -0.00299 -0.00386 2.07937 A7 1.72565 0.00232 0.00000 0.00229 0.00164 1.72729 A8 2.09460 -0.00059 0.00000 -0.00037 -0.00096 2.09365 A9 2.11509 0.00003 0.00000 0.00405 0.00445 2.11954 A10 1.78008 -0.00116 0.00000 -0.01997 -0.01888 1.76120 A11 1.53735 -0.00039 0.00000 0.03120 0.03052 1.56787 A12 2.00965 0.00024 0.00000 -0.00855 -0.00838 2.00127 A13 1.73291 0.00002 0.00000 -0.02326 -0.02409 1.70882 A14 2.09423 -0.00006 0.00000 -0.00996 -0.01085 2.08338 A15 2.12478 -0.00142 0.00000 -0.00285 -0.00163 2.12315 A16 1.75970 0.00084 0.00000 0.01960 0.02084 1.78054 A17 1.54809 0.00263 0.00000 0.03829 0.03751 1.58560 A18 2.00123 0.00018 0.00000 0.00102 0.00026 2.00149 A19 1.90692 0.00160 0.00000 0.05915 0.05798 1.96490 A20 1.58592 -0.00056 0.00000 -0.05658 -0.05675 1.52917 A21 1.58132 -0.00137 0.00000 -0.00412 -0.00395 1.57737 A22 2.07939 0.00044 0.00000 0.01818 0.01854 2.09794 A23 2.09379 0.00033 0.00000 0.00103 0.00121 2.09501 A24 2.03122 -0.00073 0.00000 -0.02164 -0.02215 2.00907 A25 1.92942 -0.00393 0.00000 -0.04952 -0.05049 1.87893 A26 1.57280 0.00446 0.00000 0.06645 0.06626 1.63907 A27 1.56877 0.00211 0.00000 0.03559 0.03612 1.60489 A28 2.10409 -0.00171 0.00000 -0.02397 -0.02223 2.08186 A29 2.08368 0.00058 0.00000 -0.00573 -0.00639 2.07730 A30 2.01610 0.00017 0.00000 0.01061 0.00835 2.02445 D1 0.02857 -0.00040 0.00000 -0.02313 -0.02317 0.00541 D2 3.00850 -0.00056 0.00000 -0.05331 -0.05426 2.95424 D3 -2.96230 -0.00012 0.00000 0.00037 0.00118 -2.96112 D4 0.01762 -0.00027 0.00000 -0.02981 -0.02991 -0.01228 D5 -1.02473 -0.00056 0.00000 -0.03602 -0.03427 -1.05900 D6 -2.93501 -0.00048 0.00000 -0.01319 -0.01216 -2.94717 D7 0.60102 0.00041 0.00000 0.00310 0.00391 0.60493 D8 1.96500 -0.00082 0.00000 -0.06004 -0.05922 1.90578 D9 0.05471 -0.00074 0.00000 -0.03721 -0.03711 0.01760 D10 -2.69244 0.00015 0.00000 -0.02092 -0.02104 -2.71348 D11 1.06436 0.00039 0.00000 -0.02153 -0.02362 1.04074 D12 2.95465 0.00139 0.00000 -0.01683 -0.01803 2.93662 D13 -0.58062 -0.00246 0.00000 -0.05196 -0.05280 -0.63342 D14 -1.91442 0.00060 0.00000 0.00907 0.00795 -1.90647 D15 -0.02413 0.00160 0.00000 0.01377 0.01354 -0.01059 D16 2.72378 -0.00225 0.00000 -0.02136 -0.02122 2.70256 D17 0.81867 0.00006 0.00000 0.08618 0.08788 0.90655 D18 2.93768 0.00067 0.00000 0.09587 0.09589 3.03357 D19 -1.31402 -0.00010 0.00000 0.07304 0.07359 -1.24043 D20 2.97266 -0.00013 0.00000 0.08006 0.08137 3.05403 D21 -1.19152 0.00048 0.00000 0.08976 0.08938 -1.10214 D22 0.83996 -0.00029 0.00000 0.06693 0.06709 0.90705 D23 -1.29799 -0.00004 0.00000 0.07688 0.07795 -1.22003 D24 0.82102 0.00057 0.00000 0.08658 0.08596 0.90699 D25 2.85250 -0.00020 0.00000 0.06374 0.06367 2.91617 D26 -1.00043 0.00111 0.00000 0.09180 0.09004 -0.91038 D27 1.14517 0.00027 0.00000 0.08316 0.08122 1.22639 D28 -3.12192 0.00044 0.00000 0.09373 0.09359 -3.02832 D29 3.13326 0.00090 0.00000 0.10395 0.10328 -3.04664 D30 -1.00432 0.00006 0.00000 0.09531 0.09446 -0.90986 D31 1.01177 0.00024 0.00000 0.10588 0.10683 1.11861 D32 1.12837 0.00014 0.00000 0.09400 0.09282 1.22120 D33 -3.00921 -0.00070 0.00000 0.08535 0.08400 -2.92521 D34 -0.99312 -0.00053 0.00000 0.09593 0.09637 -0.89674 D35 0.10584 0.00062 0.00000 -0.09447 -0.09493 0.01090 D36 -1.69065 -0.00145 0.00000 -0.13230 -0.13284 -1.82348 D37 1.88679 0.00099 0.00000 -0.08523 -0.08586 1.80093 D38 -1.67973 0.00007 0.00000 -0.07122 -0.07124 -1.75097 D39 2.80697 -0.00200 0.00000 -0.10904 -0.10914 2.69782 D40 0.10122 0.00044 0.00000 -0.06197 -0.06216 0.03906 D41 1.89262 0.00014 0.00000 -0.05968 -0.05962 1.83300 D42 0.09613 -0.00193 0.00000 -0.09751 -0.09753 -0.00139 D43 -2.60962 0.00051 0.00000 -0.05044 -0.05054 -2.66016 Item Value Threshold Converged? Maximum Force 0.014464 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.254344 0.001800 NO RMS Displacement 0.071765 0.001200 NO Predicted change in Energy=-4.923964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539145 0.505496 1.818612 2 6 0 -0.686075 0.920909 1.299600 3 6 0 1.550359 0.079358 0.993069 4 6 0 -0.938479 0.916244 -0.063507 5 6 0 0.598058 -1.518402 0.118480 6 6 0 -0.637602 -1.176890 -0.411949 7 1 0 0.629844 0.364681 2.907379 8 1 0 -1.522014 1.081386 1.999590 9 1 0 2.435814 -0.413904 1.419058 10 1 0 -1.968687 1.062512 -0.422207 11 1 0 1.473879 -1.621117 -0.539894 12 1 0 0.655802 -2.079289 1.063280 13 1 0 -1.553888 -1.474413 0.121959 14 1 0 -0.734217 -1.047741 -1.502276 15 1 0 -0.155263 1.167781 -0.797802 16 1 0 1.707069 0.526415 -0.001852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393954 0.000000 3 C 1.373196 2.409108 0.000000 4 C 2.427852 1.386287 2.830379 0.000000 5 C 2.643876 2.999046 2.055388 2.884713 0.000000 6 C 3.031594 2.707860 2.887804 2.143163 1.387387 7 H 1.101576 2.150811 2.143208 3.404413 3.365259 8 H 2.147739 1.102059 3.384763 2.150385 3.846060 9 H 2.145295 3.397379 1.099457 3.918310 2.507741 10 H 3.408923 2.151688 3.918326 1.100630 3.679896 11 H 3.310401 3.809334 2.290729 3.533358 1.100485 12 H 2.695413 3.295098 2.337717 3.575557 1.100263 13 H 3.343570 2.806689 3.579020 2.475554 2.152399 14 H 3.881017 3.424676 3.566004 2.443156 2.150192 15 H 2.786834 2.177567 2.702042 1.102673 2.936434 16 H 2.163001 2.752551 1.101947 2.674826 2.329305 6 7 8 9 10 6 C 0.000000 7 H 3.873087 0.000000 8 H 3.420163 2.442999 0.000000 9 H 3.657954 2.466338 4.270517 0.000000 10 H 2.605151 4.280826 2.462716 4.996968 0.000000 11 H 2.161495 4.066876 4.767376 2.494027 4.366574 12 H 2.159519 3.061759 3.950877 2.463438 4.354943 13 H 1.101435 3.988673 3.171533 4.327224 2.627577 14 H 1.102191 4.827075 4.173352 4.357182 2.672757 15 H 2.424668 3.871657 3.114623 3.758973 1.854901 16 H 2.926929 3.106477 3.839367 1.853175 3.738352 11 12 13 14 15 11 H 0.000000 12 H 1.857239 0.000000 13 H 3.102732 2.476831 0.000000 14 H 2.476010 3.094887 1.868703 0.000000 15 H 3.240150 3.829481 3.127827 2.395832 0.000000 16 H 2.226154 3.004890 3.827856 3.269421 2.124421 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 1.212470 0.735393 -0.291829 2 6 0 1.265081 -0.657560 -0.287559 3 6 0 0.329860 1.413459 0.512469 4 6 0 0.429852 -1.415146 0.518820 5 6 0 -1.429638 0.657706 -0.234271 6 6 0 -1.441763 -0.729209 -0.268386 7 1 0 1.770186 1.281520 -1.069112 8 1 0 1.854775 -1.160013 -1.071355 9 1 0 0.171512 2.491691 0.367047 10 1 0 0.362457 -2.501616 0.356251 11 1 0 -1.949759 1.196215 0.572296 12 1 0 -1.289693 1.230236 -1.163358 13 1 0 -1.311504 -1.245533 -1.232544 14 1 0 -2.009386 -1.278040 0.500648 15 1 0 0.144833 -1.082516 1.530753 16 1 0 0.061403 1.040200 1.513915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3622427 3.9315038 2.4865034 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 142.4722895537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994226 -0.008939 -0.004631 -0.106832 Ang= -12.32 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) = 0.113012474572 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.012070481 0.008152405 0.009064993 2 6 -0.001773426 -0.000122232 -0.000147118 3 6 0.009578222 -0.006556830 -0.010803608 4 6 -0.000019847 -0.007360421 -0.000523115 5 6 0.004807251 0.000102228 0.002177961 6 6 0.000398495 0.006497480 -0.000322255 7 1 -0.000337302 0.000316844 0.000689181 8 1 -0.000026583 0.000578101 0.000148544 9 1 0.001406355 0.001139952 0.000464056 10 1 0.001286818 -0.000491490 -0.000116750 11 1 -0.001285129 -0.004478063 -0.003106522 12 1 -0.001486408 -0.002721684 -0.000790376 13 1 0.000784043 0.002862291 -0.001370054 14 1 -0.001383023 0.001756934 0.002284703 15 1 -0.000961696 -0.002229091 0.001632332 16 1 0.001082710 0.002553576 0.000718028 ------------------------------------------------------------------- Cartesian Forces: Max 0.012070481 RMS 0.003977743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017169852 RMS 0.002642994 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 --- -0.10218 -0.00589 0.00575 0.01012 0.01178 Eigenvalues --- 0.01448 0.01502 0.01794 0.02098 0.02572 Eigenvalues --- 0.03063 0.03298 0.03470 0.03569 0.03884 Eigenvalues --- 0.04257 0.04594 0.05144 0.05396 0.05989 Eigenvalues --- 0.06600 0.06685 0.07715 0.09424 0.09830 Eigenvalues --- 0.10281 0.13384 0.15958 0.32538 0.38482 Eigenvalues --- 0.38648 0.38738 0.38821 0.39589 0.39814 Eigenvalues --- 0.40892 0.41551 0.42363 0.43555 0.47659 Eigenvalues --- 0.48943 0.71672 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D43 R12 1 -0.62382 -0.58357 0.18513 0.17534 0.16503 D10 D7 D16 D13 R4 1 0.13836 0.13150 -0.12565 -0.11843 0.11579 RFO step: Lambda0=4.353942048D-04 Lambda=-7.53198581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.08810032 RMS(Int)= 0.00481875 Iteration 2 RMS(Cart)= 0.00658495 RMS(Int)= 0.00183996 Iteration 3 RMS(Cart)= 0.00001478 RMS(Int)= 0.00183991 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00183991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63419 -0.00114 0.00000 -0.00106 0.00027 2.63446 R2 2.59496 0.01717 0.00000 0.03740 0.03889 2.63386 R3 2.08168 0.00061 0.00000 0.00085 0.00085 2.08253 R4 2.61970 -0.00105 0.00000 -0.00555 -0.00572 2.61398 R5 2.08259 0.00020 0.00000 0.00117 0.00117 2.08376 R6 3.88412 0.00433 0.00000 0.17886 0.17785 4.06197 R7 2.07767 0.00080 0.00000 0.00239 0.00239 2.08006 R8 2.08238 0.00054 0.00000 0.00195 0.00195 2.08433 R9 4.04999 -0.00832 0.00000 -0.03096 -0.03092 4.01908 R10 2.07989 -0.00123 0.00000 0.00037 0.00037 2.08026 R11 2.08375 -0.00228 0.00000 -0.00397 -0.00397 2.07978 R12 2.62178 0.00239 0.00000 -0.00405 -0.00523 2.61655 R13 2.07962 0.00125 0.00000 0.00661 0.00661 2.08622 R14 2.07919 0.00063 0.00000 0.00267 0.00267 2.08187 R15 2.08141 -0.00209 0.00000 -0.00326 -0.00326 2.07815 R16 2.08284 -0.00193 0.00000 -0.00143 -0.00143 2.08141 A1 2.11285 -0.00122 0.00000 -0.01285 -0.01573 2.09712 A2 2.06970 0.00000 0.00000 0.00361 0.00502 2.07473 A3 2.08736 0.00115 0.00000 0.00610 0.00743 2.09479 A4 2.12367 -0.00114 0.00000 -0.02240 -0.02691 2.09676 A5 2.06418 0.00049 0.00000 0.00765 0.01010 2.07428 A6 2.07937 0.00062 0.00000 0.01284 0.01495 2.09432 A7 1.72729 0.00060 0.00000 0.01424 0.01200 1.73929 A8 2.09365 0.00027 0.00000 0.00934 0.01044 2.10409 A9 2.11954 -0.00121 0.00000 -0.00689 -0.00806 2.11149 A10 1.76120 0.00094 0.00000 -0.00584 -0.00556 1.75564 A11 1.56787 0.00111 0.00000 0.02485 0.02622 1.59409 A12 2.00127 -0.00013 0.00000 -0.01616 -0.01643 1.98484 A13 1.70882 0.00329 0.00000 0.05691 0.05621 1.76503 A14 2.08338 -0.00104 0.00000 -0.00134 0.00060 2.08398 A15 2.12315 0.00071 0.00000 0.00327 0.00147 2.12462 A16 1.78054 -0.00067 0.00000 -0.01033 -0.01152 1.76902 A17 1.58560 -0.00300 0.00000 -0.02853 -0.02740 1.55820 A18 2.00149 0.00044 0.00000 -0.01072 -0.01113 1.99036 A19 1.96490 -0.00572 0.00000 -0.11287 -0.11585 1.84905 A20 1.52917 0.00434 0.00000 0.11051 0.11202 1.64120 A21 1.57737 0.00455 0.00000 0.07212 0.07043 1.64779 A22 2.09794 -0.00095 0.00000 -0.02178 -0.01739 2.08054 A23 2.09501 -0.00071 0.00000 -0.01934 -0.01841 2.07660 A24 2.00907 0.00059 0.00000 0.01778 0.01098 2.02005 A25 1.87893 0.00579 0.00000 0.08130 0.07789 1.95683 A26 1.63907 -0.00477 0.00000 -0.04141 -0.04022 1.59885 A27 1.60489 -0.00225 0.00000 -0.05326 -0.05399 1.55090 A28 2.08186 0.00138 0.00000 0.02039 0.01915 2.10101 A29 2.07730 -0.00043 0.00000 0.01298 0.01620 2.09350 A30 2.02445 -0.00058 0.00000 -0.03170 -0.03355 1.99090 D1 0.00541 -0.00015 0.00000 -0.00724 -0.00721 -0.00180 D2 2.95424 -0.00023 0.00000 -0.01710 -0.01620 2.93804 D3 -2.96112 0.00019 0.00000 0.01261 0.01206 -2.94906 D4 -0.01228 0.00011 0.00000 0.00275 0.00307 -0.00922 D5 -1.05900 0.00072 0.00000 -0.02512 -0.02597 -1.08497 D6 -2.94717 -0.00090 0.00000 -0.03077 -0.03106 -2.97824 D7 0.60493 0.00216 0.00000 0.01196 0.01095 0.61588 D8 1.90578 0.00027 0.00000 -0.04544 -0.04573 1.86005 D9 0.01760 -0.00135 0.00000 -0.05109 -0.05082 -0.03322 D10 -2.71348 0.00171 0.00000 -0.00836 -0.00881 -2.72229 D11 1.04074 -0.00122 0.00000 -0.02082 -0.01904 1.02170 D12 2.93662 -0.00026 0.00000 0.00284 0.00411 2.94073 D13 -0.63342 0.00013 0.00000 -0.02356 -0.02243 -0.65585 D14 -1.90647 -0.00112 0.00000 -0.01028 -0.00936 -1.91582 D15 -0.01059 -0.00016 0.00000 0.01339 0.01380 0.00321 D16 2.70256 0.00022 0.00000 -0.01302 -0.01275 2.68981 D17 0.90655 -0.00078 0.00000 0.12040 0.11905 1.02561 D18 3.03357 -0.00101 0.00000 0.12398 0.12011 -3.12950 D19 -1.24043 -0.00067 0.00000 0.13733 0.13967 -1.10076 D20 3.05403 0.00000 0.00000 0.13325 0.13243 -3.09672 D21 -1.10214 -0.00023 0.00000 0.13684 0.13349 -0.96864 D22 0.90705 0.00011 0.00000 0.15019 0.15305 1.06010 D23 -1.22003 0.00019 0.00000 0.12148 0.12068 -1.09935 D24 0.90699 -0.00004 0.00000 0.12506 0.12174 1.02873 D25 2.91617 0.00030 0.00000 0.13842 0.14130 3.05747 D26 -0.91038 -0.00139 0.00000 0.09723 0.10104 -0.80934 D27 1.22639 -0.00026 0.00000 0.12500 0.12644 1.35283 D28 -3.02832 -0.00140 0.00000 0.08522 0.08852 -2.93980 D29 -3.04664 -0.00120 0.00000 0.08238 0.08429 -2.96235 D30 -0.90986 -0.00007 0.00000 0.11016 0.10969 -0.80017 D31 1.11861 -0.00120 0.00000 0.07037 0.07177 1.19037 D32 1.22120 -0.00084 0.00000 0.10156 0.10310 1.32429 D33 -2.92521 0.00029 0.00000 0.12934 0.12850 -2.79671 D34 -0.89674 -0.00085 0.00000 0.08955 0.09058 -0.80617 D35 0.01090 -0.00164 0.00000 -0.13740 -0.13504 -0.12414 D36 -1.82348 -0.00022 0.00000 -0.14992 -0.14831 -1.97180 D37 1.80093 -0.00090 0.00000 -0.14503 -0.14333 1.65760 D38 -1.75097 -0.00281 0.00000 -0.19065 -0.18994 -1.94091 D39 2.69782 -0.00140 0.00000 -0.20317 -0.20321 2.49461 D40 0.03906 -0.00207 0.00000 -0.19828 -0.19823 -0.15917 D41 1.83300 -0.00019 0.00000 -0.13485 -0.13400 1.69900 D42 -0.00139 0.00122 0.00000 -0.14738 -0.14727 -0.14866 D43 -2.66016 0.00055 0.00000 -0.14249 -0.14229 -2.80245 Item Value Threshold Converged? Maximum Force 0.017170 0.000450 NO RMS Force 0.002643 0.000300 NO Maximum Displacement 0.468260 0.001800 NO RMS Displacement 0.088711 0.001200 NO Predicted change in Energy=-5.175309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547499 0.555149 1.834903 2 6 0 -0.699312 0.934138 1.339589 3 6 0 1.547889 0.130313 0.962351 4 6 0 -0.948266 0.892190 -0.020438 5 6 0 0.592255 -1.609737 0.138121 6 6 0 -0.581939 -1.160034 -0.441714 7 1 0 0.669400 0.419086 2.921683 8 1 0 -1.531702 1.078809 2.048180 9 1 0 2.477233 -0.313955 1.350330 10 1 0 -1.980677 1.007343 -0.384698 11 1 0 1.447996 -1.868909 -0.509423 12 1 0 0.542063 -2.142900 1.100884 13 1 0 -1.556151 -1.451806 -0.023218 14 1 0 -0.608105 -0.921338 -1.516654 15 1 0 -0.179253 1.166581 -0.758399 16 1 0 1.654816 0.578099 -0.039956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394096 0.000000 3 C 1.393776 2.416268 0.000000 4 C 2.406906 1.383261 2.788749 0.000000 5 C 2.750964 3.095637 2.149504 2.942445 0.000000 6 C 3.066018 2.751794 2.858770 2.126804 1.384620 7 H 1.102028 2.154454 2.166590 3.390686 3.445329 8 H 2.154711 1.102681 3.400375 2.157407 3.922728 9 H 2.171181 3.412959 1.100719 3.881731 2.588754 10 H 3.394522 2.149516 3.877435 1.100827 3.707078 11 H 3.490389 3.985830 2.484550 3.688474 1.103982 12 H 2.796119 3.326582 2.489654 3.562333 1.101678 13 H 3.450481 2.878218 3.620706 2.421539 2.160236 14 H 3.840360 3.407232 3.449601 2.375553 2.157089 15 H 2.761744 2.173946 2.649123 1.100571 3.017766 16 H 2.177561 2.751695 1.102980 2.622035 2.438724 6 7 8 9 10 6 C 0.000000 7 H 3.920703 0.000000 8 H 3.480522 2.458270 0.000000 9 H 3.644971 2.504947 4.300970 0.000000 10 H 2.580163 4.277980 2.474991 4.962773 0.000000 11 H 2.151215 4.196859 4.910089 2.633609 4.477073 12 H 2.146861 3.145679 3.946806 2.674350 4.300604 13 H 1.099708 4.138328 3.270366 4.410162 2.521567 14 H 1.101434 4.809115 4.190663 4.255329 2.623945 15 H 2.382348 3.849930 3.116682 3.700763 1.846656 16 H 2.861047 3.125321 3.842514 1.845271 3.676943 11 12 13 14 15 11 H 0.000000 12 H 1.867853 0.000000 13 H 3.071688 2.478652 0.000000 14 H 2.477893 3.109116 1.846764 0.000000 15 H 3.453133 3.863922 3.048325 2.262359 0.000000 16 H 2.500205 3.153343 3.798829 3.090269 2.055792 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 1.191305 0.828251 -0.281575 2 6 0 1.344161 -0.557114 -0.311664 3 6 0 0.234125 1.409204 0.548432 4 6 0 0.547808 -1.361094 0.483853 5 6 0 -1.545747 0.552499 -0.299200 6 6 0 -1.392694 -0.819906 -0.197953 7 1 0 1.699083 1.436407 -1.047586 8 1 0 1.961928 -1.007060 -1.106534 9 1 0 0.000506 2.481827 0.467899 10 1 0 0.540650 -2.449150 0.316815 11 1 0 -2.223023 1.072104 0.400860 12 1 0 -1.411924 1.033497 -1.281253 13 1 0 -1.280291 -1.435191 -1.102468 14 1 0 -1.821078 -1.359019 0.661699 15 1 0 0.258086 -1.061996 1.502606 16 1 0 0.002320 0.977541 1.536611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263175 3.7466579 2.4365146 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 141.8461337754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999231 0.001055 -0.002245 -0.039130 Ang= 4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114015563086 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.010884253 -0.006626858 -0.006436501 2 6 -0.000962484 -0.003440339 -0.001601269 3 6 -0.003912927 -0.001567676 0.006176539 4 6 -0.005081532 0.001276170 -0.001394145 5 6 -0.001673311 0.005030982 -0.000046393 6 6 -0.001946607 -0.000056392 -0.003433872 7 1 0.000777594 0.000633577 -0.001053795 8 1 0.000745270 0.000576109 -0.000685993 9 1 -0.002420240 -0.000029226 0.000882435 10 1 0.000566508 -0.000604041 0.000018370 11 1 0.000605321 0.005713335 0.004592019 12 1 0.002392699 0.001869764 -0.000962127 13 1 0.000351179 0.003025815 0.002773948 14 1 0.000876812 -0.001786523 -0.000447354 15 1 0.000675587 -0.000980461 0.000650513 16 1 -0.001878121 -0.003034235 0.000967625 ------------------------------------------------------------------- Cartesian Forces: Max 0.010884253 RMS 0.003095129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012613529 RMS 0.002444790 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 --- -0.10143 -0.00069 0.00580 0.01013 0.01203 Eigenvalues --- 0.01463 0.01556 0.01825 0.02104 0.02602 Eigenvalues --- 0.03074 0.03295 0.03464 0.03576 0.04008 Eigenvalues --- 0.04277 0.04757 0.05129 0.05556 0.06016 Eigenvalues --- 0.06696 0.06922 0.07742 0.09702 0.10060 Eigenvalues --- 0.10241 0.13397 0.15943 0.32548 0.38482 Eigenvalues --- 0.38646 0.38740 0.38824 0.39593 0.39805 Eigenvalues --- 0.40951 0.41551 0.42390 0.43707 0.47638 Eigenvalues --- 0.49457 0.71355 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D43 R12 1 -0.61389 -0.58664 0.18772 0.16917 0.16378 D10 D7 D16 D13 R4 1 0.13834 0.13109 -0.12894 -0.12140 0.11999 RFO step: Lambda0=1.178302855D-04 Lambda=-3.85940273D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08534002 RMS(Int)= 0.00413267 Iteration 2 RMS(Cart)= 0.00526280 RMS(Int)= 0.00134062 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00134061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 0.00498 0.00000 0.00209 0.00337 2.63783 R2 2.63386 -0.01261 0.00000 -0.02373 -0.02234 2.61152 R3 2.08253 -0.00103 0.00000 -0.00059 -0.00059 2.08194 R4 2.61398 0.00036 0.00000 0.00049 0.00041 2.61440 R5 2.08376 -0.00093 0.00000 -0.00158 -0.00158 2.08219 R6 4.06197 -0.00963 0.00000 -0.04758 -0.04815 4.01383 R7 2.08006 -0.00172 0.00000 -0.00219 -0.00219 2.07787 R8 2.08433 -0.00229 0.00000 -0.00296 -0.00296 2.08137 R9 4.01908 -0.00351 0.00000 -0.02803 -0.02831 3.99077 R10 2.08026 -0.00060 0.00000 -0.00204 -0.00204 2.07822 R11 2.07978 -0.00021 0.00000 0.00111 0.00111 2.08089 R12 2.61655 0.00024 0.00000 0.00019 -0.00112 2.61543 R13 2.08622 -0.00357 0.00000 -0.00554 -0.00554 2.08068 R14 2.08187 -0.00185 0.00000 -0.00309 -0.00309 2.07878 R15 2.07815 -0.00006 0.00000 0.00030 0.00030 2.07845 R16 2.08141 0.00003 0.00000 -0.00100 -0.00100 2.08041 A1 2.09712 0.00211 0.00000 0.01518 0.01386 2.11098 A2 2.07473 -0.00043 0.00000 -0.00578 -0.00520 2.06953 A3 2.09479 -0.00164 0.00000 -0.00682 -0.00623 2.08856 A4 2.09676 0.00226 0.00000 0.01604 0.01320 2.10996 A5 2.07428 -0.00090 0.00000 -0.00671 -0.00536 2.06892 A6 2.09432 -0.00121 0.00000 -0.00653 -0.00518 2.08914 A7 1.73929 -0.00279 0.00000 0.00750 0.00493 1.74422 A8 2.10409 -0.00039 0.00000 -0.00959 -0.00898 2.09510 A9 2.11149 0.00079 0.00000 0.00603 0.00571 2.11719 A10 1.75564 0.00196 0.00000 0.00998 0.01114 1.76678 A11 1.59409 -0.00160 0.00000 -0.03877 -0.03788 1.55621 A12 1.98484 0.00074 0.00000 0.01255 0.01238 1.99722 A13 1.76503 -0.00386 0.00000 -0.02740 -0.02888 1.73615 A14 2.08398 0.00202 0.00000 0.00495 0.00635 2.09034 A15 2.12462 -0.00129 0.00000 -0.00290 -0.00429 2.12033 A16 1.76902 0.00104 0.00000 0.00274 0.00320 1.77222 A17 1.55820 0.00100 0.00000 0.00410 0.00461 1.56281 A18 1.99036 0.00008 0.00000 0.00754 0.00739 1.99775 A19 1.84905 0.00625 0.00000 0.06774 0.06206 1.91111 A20 1.64120 -0.00486 0.00000 -0.04498 -0.04222 1.59898 A21 1.64779 -0.00436 0.00000 -0.06471 -0.06355 1.58424 A22 2.08054 0.00129 0.00000 0.00456 0.00594 2.08648 A23 2.07660 0.00036 0.00000 0.01406 0.01525 2.09185 A24 2.02005 -0.00045 0.00000 -0.00088 -0.00365 2.01640 A25 1.95683 -0.00298 0.00000 -0.03159 -0.03678 1.92004 A26 1.59885 0.00033 0.00000 0.01880 0.02167 1.62052 A27 1.55090 0.00168 0.00000 -0.00095 0.00012 1.55103 A28 2.10101 -0.00042 0.00000 -0.00693 -0.00759 2.09342 A29 2.09350 0.00040 0.00000 -0.00011 0.00119 2.09470 A30 1.99090 0.00064 0.00000 0.01597 0.01567 2.00657 D1 -0.00180 -0.00021 0.00000 0.01631 0.01609 0.01429 D2 2.93804 0.00047 0.00000 0.03114 0.03098 2.96902 D3 -2.94906 -0.00032 0.00000 0.00212 0.00211 -2.94696 D4 -0.00922 0.00036 0.00000 0.01695 0.01700 0.00778 D5 -1.08497 0.00156 0.00000 0.03900 0.03938 -1.04559 D6 -2.97824 0.00121 0.00000 0.02533 0.02589 -2.95235 D7 0.61588 -0.00190 0.00000 -0.00103 -0.00135 0.61453 D8 1.86005 0.00182 0.00000 0.05350 0.05366 1.91371 D9 -0.03322 0.00146 0.00000 0.03984 0.04017 0.00695 D10 -2.72229 -0.00165 0.00000 0.01347 0.01293 -2.70935 D11 1.02170 0.00015 0.00000 0.02097 0.02087 1.04257 D12 2.94073 -0.00034 0.00000 0.00798 0.00800 2.94873 D13 -0.65585 0.00177 0.00000 0.03441 0.03478 -0.62107 D14 -1.91582 -0.00058 0.00000 0.00595 0.00580 -1.91003 D15 0.00321 -0.00107 0.00000 -0.00703 -0.00708 -0.00387 D16 2.68981 0.00103 0.00000 0.01939 0.01971 2.70952 D17 1.02561 -0.00014 0.00000 -0.15173 -0.15269 0.87292 D18 -3.12950 0.00102 0.00000 -0.14627 -0.14744 3.00624 D19 -1.10076 -0.00053 0.00000 -0.16014 -0.15913 -1.25989 D20 -3.09672 -0.00086 0.00000 -0.15615 -0.15687 3.02960 D21 -0.96864 0.00031 0.00000 -0.15069 -0.15162 -1.12027 D22 1.06010 -0.00124 0.00000 -0.16456 -0.16331 0.89679 D23 -1.09935 -0.00023 0.00000 -0.15058 -0.15127 -1.25062 D24 1.02873 0.00093 0.00000 -0.14511 -0.14603 0.88270 D25 3.05747 -0.00062 0.00000 -0.15899 -0.15772 2.89975 D26 -0.80934 0.00213 0.00000 -0.13593 -0.13336 -0.94270 D27 1.35283 0.00091 0.00000 -0.14383 -0.14237 1.21046 D28 -2.93980 0.00158 0.00000 -0.12806 -0.12677 -3.06657 D29 -2.96235 0.00098 0.00000 -0.13216 -0.13089 -3.09324 D30 -0.80017 -0.00023 0.00000 -0.14007 -0.13990 -0.94007 D31 1.19037 0.00044 0.00000 -0.12429 -0.12430 1.06608 D32 1.32429 0.00061 0.00000 -0.14097 -0.13972 1.18457 D33 -2.79671 -0.00061 0.00000 -0.14888 -0.14873 -2.94545 D34 -0.80617 0.00006 0.00000 -0.13310 -0.13313 -0.93930 D35 -0.12414 0.00041 0.00000 0.16483 0.16646 0.04232 D36 -1.97180 0.00239 0.00000 0.16737 0.16907 -1.80273 D37 1.65760 0.00076 0.00000 0.14220 0.14271 1.80031 D38 -1.94091 0.00175 0.00000 0.17406 0.17514 -1.76578 D39 2.49461 0.00373 0.00000 0.17660 0.17775 2.67236 D40 -0.15917 0.00210 0.00000 0.15143 0.15139 -0.00778 D41 1.69900 -0.00074 0.00000 0.13552 0.13561 1.83461 D42 -0.14866 0.00124 0.00000 0.13805 0.13822 -0.01044 D43 -2.80245 -0.00039 0.00000 0.11288 0.11187 -2.69058 Item Value Threshold Converged? Maximum Force 0.012614 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.339893 0.001800 NO RMS Displacement 0.084842 0.001200 NO Predicted change in Energy=-2.382757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530875 0.532796 1.834325 2 6 0 -0.697503 0.931324 1.304467 3 6 0 1.554020 0.102447 1.011052 4 6 0 -0.929927 0.890392 -0.058734 5 6 0 0.606227 -1.558070 0.085928 6 6 0 -0.630591 -1.171963 -0.400629 7 1 0 0.616873 0.402041 2.924867 8 1 0 -1.536620 1.108543 1.996233 9 1 0 2.445572 -0.373741 1.443971 10 1 0 -1.950662 1.031250 -0.443053 11 1 0 1.447552 -1.689045 -0.612161 12 1 0 0.671344 -2.134786 1.020408 13 1 0 -1.545565 -1.450754 0.142328 14 1 0 -0.766499 -0.990801 -1.477986 15 1 0 -0.133894 1.117314 -0.784951 16 1 0 1.712544 0.546079 0.015475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395881 0.000000 3 C 1.381957 2.417124 0.000000 4 C 2.417744 1.383479 2.816966 0.000000 5 C 2.726590 3.062945 2.124025 2.894074 0.000000 6 C 3.041418 2.708440 2.896461 2.111825 1.384029 7 H 1.101714 2.152538 2.151903 3.396020 3.449887 8 H 2.152263 1.101846 3.396302 2.153731 3.918149 9 H 2.154124 3.406109 1.099563 3.905144 2.574899 10 H 3.404839 2.152724 3.906392 1.099746 3.677238 11 H 3.429602 3.891151 2.419835 3.551364 1.101049 12 H 2.792523 3.369786 2.405081 3.588916 1.100043 13 H 3.333006 2.782818 3.574149 2.429075 2.155205 14 H 3.869874 3.382509 3.574257 2.362175 2.156849 15 H 2.764812 2.172077 2.665453 1.101160 2.909276 16 H 2.169039 2.760116 1.101414 2.665842 2.378307 6 7 8 9 10 6 C 0.000000 7 H 3.884916 0.000000 8 H 3.430240 2.449293 0.000000 9 H 3.674573 2.477706 4.284859 0.000000 10 H 2.568761 4.281474 2.475384 4.986154 0.000000 11 H 2.151928 4.192044 4.851341 2.636997 4.356198 12 H 2.154392 3.172605 4.043084 2.535463 4.363532 13 H 1.099866 3.981395 3.160230 4.333983 2.582077 14 H 1.100903 4.820667 4.131650 4.385886 2.561643 15 H 2.373857 3.852014 3.114917 3.720885 1.850661 16 H 2.935148 3.112202 3.846666 1.850405 3.723536 11 12 13 14 15 11 H 0.000000 12 H 1.861844 0.000000 13 H 3.095930 2.480646 0.000000 14 H 2.477745 3.101301 1.855779 0.000000 15 H 3.225908 3.805770 3.073701 2.307516 0.000000 16 H 2.336649 3.046477 3.823442 3.276901 2.091967 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 1.250014 0.710914 -0.293292 2 6 0 1.269107 -0.684790 -0.281827 3 6 0 0.370458 1.416269 0.505870 4 6 0 0.396067 -1.400554 0.517858 5 6 0 -1.475737 0.673681 -0.236835 6 6 0 -1.439173 -0.709560 -0.265866 7 1 0 1.823514 1.239399 -1.071480 8 1 0 1.863284 -1.209451 -1.047169 9 1 0 0.240419 2.498277 0.359626 10 1 0 0.297859 -2.487494 0.382366 11 1 0 -2.037732 1.185378 0.559806 12 1 0 -1.347606 1.244528 -1.168399 13 1 0 -1.292065 -1.234942 -1.220872 14 1 0 -1.963533 -1.290720 0.508271 15 1 0 0.097950 -1.036348 1.513365 16 1 0 0.093482 1.055610 1.509026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3921724 3.8423679 2.4540792 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 142.1684274120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998956 0.002242 0.002639 0.045541 Ang= 5.24 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) = 0.111798836571 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 -0.000407304 -0.000166130 0.000465841 2 6 -0.000216278 -0.000939429 -0.000176115 3 6 0.001991022 -0.002500644 -0.001839121 4 6 -0.001567079 -0.000866860 -0.000329773 5 6 0.000541085 0.001523268 0.000994477 6 6 -0.000952670 0.001645881 -0.001389751 7 1 0.000039048 0.000302161 0.000061045 8 1 0.000084415 0.000196710 -0.000138339 9 1 -0.000396228 0.000107876 0.000072349 10 1 0.000233203 -0.000043382 0.000155603 11 1 0.000237631 0.000960047 0.001350906 12 1 0.000343902 0.000197951 -0.000375566 13 1 0.000202122 0.001268625 0.000528626 14 1 0.000254319 -0.001091734 -0.000231889 15 1 0.000123769 -0.000191690 0.000584812 16 1 -0.000510957 -0.000402651 0.000266895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500644 RMS 0.000854919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832468 RMS 0.000565199 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09310 0.00184 0.00628 0.00967 0.01179 Eigenvalues --- 0.01476 0.01591 0.01923 0.02096 0.02597 Eigenvalues --- 0.03090 0.03287 0.03424 0.03567 0.04040 Eigenvalues --- 0.04282 0.04755 0.05148 0.05556 0.06032 Eigenvalues --- 0.06655 0.07004 0.07702 0.09794 0.10267 Eigenvalues --- 0.10502 0.13983 0.15965 0.32717 0.38483 Eigenvalues --- 0.38652 0.38741 0.38828 0.39641 0.39832 Eigenvalues --- 0.40975 0.41555 0.42404 0.43767 0.47727 Eigenvalues --- 0.49792 0.71987 Eigenvectors required to have negative eigenvalues: R9 R6 R2 D43 R12 1 -0.60459 -0.59692 0.18233 0.16309 0.16202 D10 D7 D16 D13 D39 1 0.14815 0.14391 -0.13315 -0.12781 -0.12009 RFO step: Lambda0=7.666583118D-05 Lambda=-3.09194550D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01290792 RMS(Int)= 0.00014455 Iteration 2 RMS(Cart)= 0.00013921 RMS(Int)= 0.00005868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 0.00098 0.00000 0.00400 0.00401 2.64185 R2 2.61152 0.00130 0.00000 -0.00191 -0.00191 2.60961 R3 2.08194 0.00003 0.00000 0.00049 0.00049 2.08243 R4 2.61440 -0.00001 0.00000 -0.00187 -0.00185 2.61255 R5 2.08219 -0.00012 0.00000 0.00017 0.00017 2.08235 R6 4.01383 -0.00283 0.00000 0.00430 0.00430 4.01812 R7 2.07787 -0.00034 0.00000 -0.00118 -0.00118 2.07669 R8 2.08137 -0.00048 0.00000 -0.00116 -0.00116 2.08021 R9 3.99077 -0.00160 0.00000 0.01454 0.01453 4.00530 R10 2.07822 -0.00028 0.00000 -0.00122 -0.00122 2.07700 R11 2.08089 -0.00034 0.00000 -0.00012 -0.00012 2.08077 R12 2.61543 0.00100 0.00000 -0.00453 -0.00454 2.61089 R13 2.08068 -0.00079 0.00000 -0.00166 -0.00166 2.07902 R14 2.07878 -0.00040 0.00000 -0.00059 -0.00059 2.07819 R15 2.07845 -0.00023 0.00000 0.00003 0.00003 2.07847 R16 2.08041 0.00002 0.00000 -0.00048 -0.00048 2.07992 A1 2.11098 0.00052 0.00000 0.00541 0.00538 2.11636 A2 2.06953 -0.00034 0.00000 -0.00464 -0.00463 2.06490 A3 2.08856 -0.00018 0.00000 -0.00101 -0.00100 2.08756 A4 2.10996 0.00031 0.00000 0.00501 0.00501 2.11496 A5 2.06892 -0.00007 0.00000 -0.00297 -0.00298 2.06594 A6 2.08914 -0.00020 0.00000 -0.00098 -0.00098 2.08815 A7 1.74422 -0.00110 0.00000 -0.01208 -0.01211 1.73211 A8 2.09510 0.00001 0.00000 0.00110 0.00114 2.09624 A9 2.11719 0.00008 0.00000 -0.00257 -0.00270 2.11450 A10 1.76678 0.00070 0.00000 0.00908 0.00907 1.77585 A11 1.55621 -0.00008 0.00000 -0.00780 -0.00783 1.54838 A12 1.99722 0.00014 0.00000 0.00608 0.00609 2.00331 A13 1.73615 -0.00057 0.00000 -0.01133 -0.01135 1.72480 A14 2.09034 0.00040 0.00000 0.00728 0.00731 2.09764 A15 2.12033 -0.00050 0.00000 -0.00700 -0.00708 2.11325 A16 1.77222 0.00028 0.00000 0.00916 0.00918 1.78140 A17 1.56281 0.00010 0.00000 -0.00533 -0.00541 1.55740 A18 1.99775 0.00017 0.00000 0.00269 0.00270 2.00045 A19 1.91111 0.00120 0.00000 0.00555 0.00554 1.91665 A20 1.59898 -0.00120 0.00000 -0.01308 -0.01309 1.58589 A21 1.58424 -0.00060 0.00000 -0.00994 -0.00992 1.57432 A22 2.08648 0.00046 0.00000 0.01064 0.01065 2.09713 A23 2.09185 0.00003 0.00000 0.00245 0.00243 2.09428 A24 2.01640 -0.00029 0.00000 -0.00633 -0.00647 2.00993 A25 1.92004 -0.00012 0.00000 0.00110 0.00102 1.92106 A26 1.62052 -0.00077 0.00000 -0.03333 -0.03336 1.58717 A27 1.55103 0.00084 0.00000 0.02494 0.02492 1.57595 A28 2.09342 0.00010 0.00000 0.00163 0.00146 2.09487 A29 2.09470 -0.00020 0.00000 0.00200 0.00187 2.09657 A30 2.00657 0.00014 0.00000 -0.00036 -0.00012 2.00645 D1 0.01429 -0.00025 0.00000 -0.01046 -0.01047 0.00381 D2 2.96902 -0.00002 0.00000 -0.00415 -0.00415 2.96487 D3 -2.94696 -0.00023 0.00000 -0.00879 -0.00880 -2.95576 D4 0.00778 -0.00001 0.00000 -0.00247 -0.00248 0.00530 D5 -1.04559 0.00044 0.00000 0.00139 0.00136 -1.04423 D6 -2.95235 0.00032 0.00000 -0.00195 -0.00197 -2.95431 D7 0.61453 -0.00032 0.00000 -0.01607 -0.01607 0.59846 D8 1.91371 0.00041 0.00000 -0.00067 -0.00069 1.91302 D9 0.00695 0.00029 0.00000 -0.00401 -0.00402 0.00293 D10 -2.70935 -0.00035 0.00000 -0.01813 -0.01812 -2.72748 D11 1.04257 -0.00005 0.00000 0.00659 0.00662 1.04919 D12 2.94873 0.00006 0.00000 0.01290 0.01290 2.96163 D13 -0.62107 0.00030 0.00000 0.02167 0.02165 -0.59942 D14 -1.91003 -0.00029 0.00000 0.00040 0.00042 -1.90961 D15 -0.00387 -0.00018 0.00000 0.00671 0.00670 0.00283 D16 2.70952 0.00005 0.00000 0.01548 0.01545 2.72497 D17 0.87292 0.00001 0.00000 0.01079 0.01080 0.88372 D18 3.00624 0.00030 0.00000 0.01812 0.01810 3.02434 D19 -1.25989 -0.00005 0.00000 0.01104 0.01110 -1.24879 D20 3.02960 -0.00012 0.00000 0.01080 0.01078 3.04037 D21 -1.12027 0.00016 0.00000 0.01813 0.01808 -1.10219 D22 0.89679 -0.00019 0.00000 0.01105 0.01108 0.90786 D23 -1.25062 0.00005 0.00000 0.01604 0.01599 -1.23463 D24 0.88270 0.00034 0.00000 0.02338 0.02330 0.90600 D25 2.89975 -0.00001 0.00000 0.01629 0.01629 2.91605 D26 -0.94270 0.00056 0.00000 0.01226 0.01222 -0.93048 D27 1.21046 0.00027 0.00000 -0.00123 -0.00112 1.20934 D28 -3.06657 0.00045 0.00000 -0.00050 -0.00066 -3.06722 D29 -3.09324 0.00023 0.00000 0.00540 0.00538 -3.08785 D30 -0.94007 -0.00006 0.00000 -0.00810 -0.00795 -0.94803 D31 1.06608 0.00012 0.00000 -0.00737 -0.00749 1.05859 D32 1.18457 0.00001 0.00000 0.00304 0.00305 1.18762 D33 -2.94545 -0.00027 0.00000 -0.01046 -0.01029 -2.95574 D34 -0.93930 -0.00009 0.00000 -0.00973 -0.00982 -0.94912 D35 0.04232 -0.00060 0.00000 -0.01454 -0.01457 0.02775 D36 -1.80273 0.00041 0.00000 0.02628 0.02629 -1.77644 D37 1.80031 0.00027 0.00000 0.01834 0.01833 1.81865 D38 -1.76578 -0.00013 0.00000 -0.00718 -0.00720 -1.77298 D39 2.67236 0.00089 0.00000 0.03363 0.03365 2.70601 D40 -0.00778 0.00075 0.00000 0.02570 0.02570 0.01791 D41 1.83461 -0.00053 0.00000 -0.02208 -0.02212 1.81249 D42 -0.01044 0.00048 0.00000 0.01873 0.01874 0.00830 D43 -2.69058 0.00034 0.00000 0.01080 0.01079 -2.67980 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.058768 0.001800 NO RMS Displacement 0.012920 0.001200 NO Predicted change in Energy=-1.179892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534228 0.526015 1.829069 2 6 0 -0.699555 0.920158 1.302902 3 6 0 1.561257 0.103516 1.008268 4 6 0 -0.937290 0.896797 -0.058806 5 6 0 0.602415 -1.556486 0.088397 6 6 0 -0.628193 -1.170880 -0.407388 7 1 0 0.618394 0.391600 2.919570 8 1 0 -1.537098 1.085627 1.999609 9 1 0 2.455317 -0.366298 1.441389 10 1 0 -1.955702 1.045121 -0.444627 11 1 0 1.455041 -1.692408 -0.593457 12 1 0 0.663440 -2.119196 1.031286 13 1 0 -1.546454 -1.419656 0.144560 14 1 0 -0.763929 -1.014736 -1.488415 15 1 0 -0.136252 1.122945 -0.779646 16 1 0 1.708128 0.540908 0.008830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398006 0.000000 3 C 1.380944 2.421773 0.000000 4 C 2.422172 1.382502 2.830314 0.000000 5 C 2.715032 3.050232 2.126300 2.900165 0.000000 6 C 3.038488 2.702337 2.902044 2.119513 1.381625 7 H 1.101973 2.151738 2.150595 3.397955 3.436690 8 H 2.152357 1.101935 3.398103 2.152324 3.900130 9 H 2.153393 3.409892 1.098937 3.918644 2.584644 10 H 3.411585 2.155778 3.920016 1.099100 3.687334 11 H 3.411440 3.881232 2.408765 3.565541 1.100168 12 H 2.765916 3.342036 2.397302 3.584250 1.099730 13 H 3.309447 2.744763 3.567060 2.403828 2.153953 14 H 3.881342 3.396970 3.590321 2.393281 2.155625 15 H 2.758852 2.166896 2.667847 1.101097 2.911783 16 H 2.165995 2.759600 1.100800 2.670107 2.372340 6 7 8 9 10 6 C 0.000000 7 H 3.881233 0.000000 8 H 3.422217 2.444207 0.000000 9 H 3.684204 2.476634 4.284749 0.000000 10 H 2.583472 4.286126 2.480153 5.000624 0.000000 11 H 2.155568 4.169463 4.836772 2.626731 4.376000 12 H 2.153462 3.141933 4.006359 2.540011 4.364759 13 H 1.099881 3.958269 3.117329 4.336531 2.567050 14 H 1.100647 4.828967 4.144349 4.400882 2.598620 15 H 2.375335 3.845589 3.112559 3.723852 1.851673 16 H 2.926064 3.111627 3.845961 1.852981 3.726058 11 12 13 14 15 11 H 0.000000 12 H 1.857032 0.000000 13 H 3.102907 2.481788 0.000000 14 H 2.486768 3.099371 1.855508 0.000000 15 H 3.239305 3.798745 3.050843 2.337951 0.000000 16 H 2.326909 3.035283 3.801913 3.282200 2.088588 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 1.247315 0.706662 -0.291885 2 6 0 1.257394 -0.691297 -0.286708 3 6 0 0.378623 1.419970 0.510346 4 6 0 0.394253 -1.410288 0.519117 5 6 0 -1.467122 0.679442 -0.241981 6 6 0 -1.444798 -0.701874 -0.260869 7 1 0 1.821768 1.230535 -1.072849 8 1 0 1.843170 -1.213545 -1.060261 9 1 0 0.259985 2.503126 0.367658 10 1 0 0.294757 -2.497324 0.390770 11 1 0 -2.020943 1.212541 0.545074 12 1 0 -1.318516 1.244459 -1.173688 13 1 0 -1.270661 -1.236656 -1.206080 14 1 0 -1.995065 -1.273714 0.501777 15 1 0 0.099895 -1.036840 1.512246 16 1 0 0.091614 1.051726 1.507231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689826 3.8587533 2.4553006 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 142.1840905751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000135 -0.000036 0.002629 Ang= 0.30 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) = 0.111690466337 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000173880 -0.000568078 0.000276169 2 6 -0.000780905 -0.000020492 -0.001435861 3 6 0.000343472 0.000793017 -0.000097285 4 6 0.000647568 0.001265577 0.001425982 5 6 -0.000131177 -0.000766854 0.000279207 6 6 -0.000770604 -0.001150523 -0.001223246 7 1 0.000060659 0.000253200 0.000025603 8 1 0.000093128 0.000108830 -0.000071428 9 1 -0.000208341 -0.000103453 -0.000089199 10 1 0.000124367 -0.000501123 0.000338679 11 1 -0.000009574 0.000659479 0.000166831 12 1 0.000041749 0.000084619 0.000096071 13 1 0.000095266 0.000098520 0.000197917 14 1 0.000392564 0.000606674 0.000261271 15 1 -0.000191360 -0.000449460 -0.000086485 16 1 0.000119307 -0.000309933 -0.000064226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435861 RMS 0.000540762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001395609 RMS 0.000245128 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 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09790 -0.00036 0.00735 0.01128 0.01389 Eigenvalues --- 0.01484 0.01553 0.01861 0.02247 0.02549 Eigenvalues --- 0.03073 0.03292 0.03434 0.03924 0.04030 Eigenvalues --- 0.04372 0.04910 0.05163 0.05406 0.06128 Eigenvalues --- 0.06637 0.06954 0.07676 0.09808 0.10265 Eigenvalues --- 0.10543 0.13984 0.15960 0.32720 0.38486 Eigenvalues --- 0.38653 0.38743 0.38834 0.39647 0.39835 Eigenvalues --- 0.40980 0.41557 0.42404 0.43770 0.47761 Eigenvalues --- 0.49872 0.71918 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 D39 1 -0.59956 -0.58252 0.17534 0.15714 -0.15703 D43 D7 D10 D13 D16 1 0.15196 0.14905 0.14782 -0.14497 -0.14161 RFO step: Lambda0=6.171876614D-06 Lambda=-5.07242875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08281474 RMS(Int)= 0.00377977 Iteration 2 RMS(Cart)= 0.00472591 RMS(Int)= 0.00126707 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00126707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64185 0.00030 0.00000 0.00510 0.00575 2.64760 R2 2.60961 0.00001 0.00000 0.00934 0.00980 2.61941 R3 2.08243 0.00000 0.00000 0.00029 0.00029 2.08272 R4 2.61255 -0.00140 0.00000 -0.00945 -0.00924 2.60331 R5 2.08235 -0.00010 0.00000 0.00032 0.00032 2.08268 R6 4.01812 0.00019 0.00000 0.01108 0.01098 4.02910 R7 2.07669 -0.00016 0.00000 -0.00174 -0.00174 2.07495 R8 2.08021 -0.00005 0.00000 -0.00044 -0.00044 2.07977 R9 4.00530 0.00034 0.00000 0.01509 0.01474 4.02004 R10 2.07700 -0.00030 0.00000 -0.00261 -0.00261 2.07439 R11 2.08077 -0.00017 0.00000 -0.00194 -0.00194 2.07884 R12 2.61089 0.00025 0.00000 0.00017 -0.00046 2.61043 R13 2.07902 -0.00019 0.00000 -0.00239 -0.00239 2.07662 R14 2.07819 0.00004 0.00000 0.00080 0.00080 2.07899 R15 2.07847 0.00000 0.00000 -0.00117 -0.00117 2.07730 R16 2.07992 -0.00022 0.00000 -0.00368 -0.00368 2.07624 A1 2.11636 -0.00020 0.00000 0.00102 0.00078 2.11714 A2 2.06490 0.00006 0.00000 -0.00481 -0.00489 2.06001 A3 2.08756 0.00015 0.00000 0.00209 0.00219 2.08975 A4 2.11496 -0.00005 0.00000 0.00316 0.00278 2.11775 A5 2.06594 0.00005 0.00000 -0.00208 -0.00210 2.06384 A6 2.08815 0.00002 0.00000 0.00033 0.00053 2.08868 A7 1.73211 0.00017 0.00000 -0.00952 -0.01194 1.72017 A8 2.09624 -0.00001 0.00000 0.00737 0.00760 2.10384 A9 2.11450 0.00014 0.00000 -0.00575 -0.00560 2.10890 A10 1.77585 -0.00011 0.00000 0.00887 0.01075 1.78659 A11 1.54838 -0.00026 0.00000 -0.00308 -0.00319 1.54519 A12 2.00331 -0.00005 0.00000 -0.00035 -0.00045 2.00287 A13 1.72480 0.00059 0.00000 0.04917 0.04616 1.77096 A14 2.09764 -0.00017 0.00000 0.01085 0.01069 2.10834 A15 2.11325 0.00017 0.00000 0.00418 0.00519 2.11844 A16 1.78140 -0.00044 0.00000 -0.00261 -0.00116 1.78024 A17 1.55740 -0.00047 0.00000 -0.06753 -0.06755 1.48985 A18 2.00045 0.00012 0.00000 -0.00893 -0.00966 1.99079 A19 1.91665 0.00008 0.00000 0.00851 0.00290 1.91955 A20 1.58589 -0.00049 0.00000 -0.04118 -0.03840 1.54749 A21 1.57432 0.00011 0.00000 0.01745 0.01958 1.59390 A22 2.09713 0.00007 0.00000 0.02439 0.02451 2.12164 A23 2.09428 0.00000 0.00000 -0.00682 -0.00639 2.08789 A24 2.00993 0.00006 0.00000 -0.01259 -0.01270 1.99724 A25 1.92106 -0.00045 0.00000 -0.00356 -0.00956 1.91150 A26 1.58717 0.00016 0.00000 -0.03953 -0.03714 1.55003 A27 1.57595 -0.00007 0.00000 0.02268 0.02491 1.60086 A28 2.09487 -0.00007 0.00000 -0.00461 -0.00460 2.09027 A29 2.09657 0.00009 0.00000 0.00554 0.00585 2.10242 A30 2.00645 0.00015 0.00000 0.00848 0.00844 2.01489 D1 0.00381 0.00006 0.00000 -0.03595 -0.03601 -0.03220 D2 2.96487 0.00012 0.00000 -0.02704 -0.02810 2.93678 D3 -2.95576 -0.00008 0.00000 -0.02548 -0.02457 -2.98033 D4 0.00530 -0.00002 0.00000 -0.01657 -0.01665 -0.01135 D5 -1.04423 0.00003 0.00000 0.01507 0.01711 -1.02712 D6 -2.95431 0.00006 0.00000 0.00791 0.00926 -2.94506 D7 0.59846 -0.00014 0.00000 0.00434 0.00492 0.60338 D8 1.91302 0.00017 0.00000 0.00376 0.00475 1.91776 D9 0.00293 0.00019 0.00000 -0.00340 -0.00310 -0.00017 D10 -2.72748 -0.00001 0.00000 -0.00697 -0.00744 -2.73492 D11 1.04919 0.00004 0.00000 -0.01782 -0.02022 1.02897 D12 2.96163 -0.00016 0.00000 0.01612 0.01491 2.97654 D13 -0.59942 0.00019 0.00000 0.03104 0.03051 -0.56892 D14 -1.90961 -0.00002 0.00000 -0.02659 -0.02798 -1.93759 D15 0.00283 -0.00023 0.00000 0.00734 0.00715 0.00998 D16 2.72497 0.00013 0.00000 0.02226 0.02274 2.74771 D17 0.88372 0.00004 0.00000 0.13686 0.13706 1.02078 D18 3.02434 -0.00008 0.00000 0.14758 0.14794 -3.11091 D19 -1.24879 -0.00003 0.00000 0.13485 0.13478 -1.11402 D20 3.04037 0.00005 0.00000 0.14434 0.14446 -3.09835 D21 -1.10219 -0.00007 0.00000 0.15505 0.15534 -0.94685 D22 0.90786 -0.00002 0.00000 0.14232 0.14218 1.05004 D23 -1.23463 -0.00007 0.00000 0.14395 0.14408 -1.09055 D24 0.90600 -0.00018 0.00000 0.15467 0.15495 1.06095 D25 2.91605 -0.00013 0.00000 0.14194 0.14179 3.05784 D26 -0.93048 0.00002 0.00000 0.16503 0.16505 -0.76543 D27 1.20934 -0.00010 0.00000 0.14153 0.14222 1.35157 D28 -3.06722 0.00005 0.00000 0.14994 0.15012 -2.91710 D29 -3.08785 0.00014 0.00000 0.13654 0.13626 -2.95159 D30 -0.94803 0.00002 0.00000 0.11304 0.11344 -0.83459 D31 1.05859 0.00017 0.00000 0.12145 0.12134 1.17993 D32 1.18762 0.00016 0.00000 0.16143 0.16058 1.34820 D33 -2.95574 0.00004 0.00000 0.13793 0.13775 -2.81799 D34 -0.94912 0.00019 0.00000 0.14634 0.14565 -0.80347 D35 0.02775 -0.00024 0.00000 -0.18385 -0.18335 -0.15560 D36 -1.77644 -0.00011 0.00000 -0.12910 -0.12825 -1.90469 D37 1.81865 -0.00058 0.00000 -0.15485 -0.15542 1.66323 D38 -1.77298 0.00028 0.00000 -0.15000 -0.14892 -1.92190 D39 2.70601 0.00042 0.00000 -0.09525 -0.09382 2.61219 D40 0.01791 -0.00006 0.00000 -0.12100 -0.12098 -0.10307 D41 1.81249 -0.00005 0.00000 -0.15961 -0.16000 1.65250 D42 0.00830 0.00009 0.00000 -0.10486 -0.10490 -0.09660 D43 -2.67980 -0.00039 0.00000 -0.13062 -0.13206 -2.81186 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.335643 0.001800 NO RMS Displacement 0.082498 0.001200 NO Predicted change in Energy=-3.279428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568279 0.545813 1.825014 2 6 0 -0.693850 0.906957 1.335588 3 6 0 1.573301 0.111889 0.974718 4 6 0 -0.973686 0.880835 -0.013050 5 6 0 0.569477 -1.567889 0.128212 6 6 0 -0.600206 -1.160008 -0.483087 7 1 0 0.689137 0.436028 2.914982 8 1 0 -1.511495 1.054447 2.059702 9 1 0 2.488989 -0.340206 1.378162 10 1 0 -2.000773 1.014524 -0.376658 11 1 0 1.476711 -1.784800 -0.452703 12 1 0 0.525812 -2.067512 1.107401 13 1 0 -1.569571 -1.417255 -0.033055 14 1 0 -0.621221 -0.949949 -1.561312 15 1 0 -0.199947 1.102427 -0.762973 16 1 0 1.672788 0.527724 -0.039399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401047 0.000000 3 C 1.386132 2.429472 0.000000 4 C 2.422474 1.377613 2.837975 0.000000 5 C 2.710512 3.029623 2.132109 2.897854 0.000000 6 C 3.098793 2.754759 2.909819 2.127314 1.381381 7 H 1.102129 2.151490 2.156719 3.396499 3.434543 8 H 2.153891 1.102106 3.403171 2.148414 3.864937 9 H 2.161905 3.418727 1.098018 3.926389 2.598866 10 H 3.415711 2.156712 3.926190 1.097721 3.678306 11 H 3.383046 3.892926 2.375771 3.647376 1.098902 12 H 2.710395 3.222904 2.421699 3.492371 1.100155 13 H 3.446224 2.835849 3.637517 2.374174 2.150401 14 H 3.888370 3.441716 3.517794 2.423451 2.157338 15 H 2.756388 2.164743 2.673040 1.100073 2.918358 16 H 2.167096 2.763220 1.100568 2.670057 2.374233 6 7 8 9 10 6 C 0.000000 7 H 3.969460 0.000000 8 H 3.492855 2.440640 0.000000 9 H 3.698574 2.490747 4.291087 0.000000 10 H 2.588726 4.290124 2.485325 5.007260 0.000000 11 H 2.169072 4.110189 4.827305 2.542366 4.464850 12 H 2.149682 3.092206 3.847613 2.628870 4.252647 13 H 1.099261 4.150583 3.239185 4.429840 2.493502 14 H 1.098697 4.865715 4.233430 4.322697 2.676886 15 H 2.314553 3.842123 3.112870 3.727738 1.843893 16 H 2.865624 3.115180 3.850107 1.851747 3.720990 11 12 13 14 15 11 H 0.000000 12 H 1.848799 0.000000 13 H 3.096938 2.472671 0.000000 14 H 2.515414 3.112340 1.858309 0.000000 15 H 3.353137 3.751472 2.959300 2.242112 0.000000 16 H 2.357336 3.060384 3.780989 3.124454 2.088296 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 1.335416 0.577982 -0.260130 2 6 0 1.184865 -0.814476 -0.296576 3 6 0 0.518241 1.370259 0.530998 4 6 0 0.244088 -1.453992 0.480454 5 6 0 -1.363456 0.823970 -0.309641 6 6 0 -1.554196 -0.539286 -0.194048 7 1 0 1.991254 1.047851 -1.010988 8 1 0 1.719126 -1.376599 -1.079660 9 1 0 0.519050 2.462226 0.415890 10 1 0 0.026132 -2.520067 0.335646 11 1 0 -1.846968 1.532669 0.377053 12 1 0 -1.082134 1.253196 -1.282761 13 1 0 -1.513694 -1.173935 -1.090683 14 1 0 -2.120754 -0.952674 0.651681 15 1 0 -0.037313 -1.069254 1.471893 16 1 0 0.155558 1.009843 1.505581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3801607 3.8229031 2.4333444 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 142.0631629961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998470 0.002169 0.002591 0.055190 Ang= 6.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112292099482 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004955288 -0.004952923 -0.004359211 2 6 0.000513278 -0.000327837 -0.000343640 3 6 -0.006009930 0.006936728 0.005406298 4 6 0.000701678 0.004227316 -0.001663283 5 6 -0.003005869 -0.002851210 -0.000850399 6 6 0.003464394 -0.005471477 0.003157601 7 1 0.000447950 -0.000014458 -0.000393109 8 1 0.000288218 0.000316603 0.000058326 9 1 -0.000534834 -0.000264782 0.000636038 10 1 -0.001076682 -0.000648211 0.000838897 11 1 -0.000161757 0.001799652 -0.001659144 12 1 -0.000284129 -0.000472923 -0.000013160 13 1 -0.000604338 0.000551827 0.000189129 14 1 0.000139510 -0.000329932 -0.000529012 15 1 0.001083927 0.002158232 -0.000143638 16 1 0.000083296 -0.000656606 -0.000331694 ------------------------------------------------------------------- Cartesian Forces: Max 0.006936728 RMS 0.002459647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008821199 RMS 0.001304507 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 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09942 0.00098 0.00943 0.01056 0.01336 Eigenvalues --- 0.01447 0.01520 0.02167 0.02245 0.02627 Eigenvalues --- 0.03260 0.03361 0.03613 0.03920 0.03967 Eigenvalues --- 0.04496 0.04968 0.05162 0.05715 0.06061 Eigenvalues --- 0.06632 0.07059 0.07587 0.09788 0.10196 Eigenvalues --- 0.10307 0.13469 0.15948 0.32703 0.38486 Eigenvalues --- 0.38651 0.38743 0.38836 0.39636 0.39805 Eigenvalues --- 0.40979 0.41556 0.42402 0.43739 0.47666 Eigenvalues --- 0.49897 0.71221 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D39 D43 1 -0.58858 -0.58408 0.16906 -0.16515 0.15956 R12 D13 D7 D16 D10 1 0.15857 -0.15533 0.14698 -0.14600 0.14531 RFO step: Lambda0=3.060501351D-04 Lambda=-1.32313269D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03536583 RMS(Int)= 0.00077619 Iteration 2 RMS(Cart)= 0.00094547 RMS(Int)= 0.00026012 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00026012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64760 -0.00058 0.00000 -0.00641 -0.00640 2.64120 R2 2.61941 -0.00882 0.00000 -0.00792 -0.00798 2.61143 R3 2.08272 -0.00034 0.00000 -0.00070 -0.00070 2.08202 R4 2.60331 -0.00025 0.00000 0.00884 0.00891 2.61222 R5 2.08268 -0.00013 0.00000 -0.00005 -0.00005 2.08263 R6 4.02910 0.00210 0.00000 -0.04752 -0.04751 3.98160 R7 2.07495 -0.00010 0.00000 0.00155 0.00155 2.07651 R8 2.07977 0.00007 0.00000 0.00105 0.00105 2.08083 R9 4.02004 0.00400 0.00000 0.00605 0.00604 4.02608 R10 2.07439 0.00065 0.00000 0.00191 0.00191 2.07630 R11 2.07884 0.00130 0.00000 0.00135 0.00135 2.08018 R12 2.61043 -0.00390 0.00000 -0.00104 -0.00105 2.60938 R13 2.07662 0.00039 0.00000 0.00319 0.00319 2.07982 R14 2.07899 0.00021 0.00000 0.00008 0.00008 2.07908 R15 2.07730 0.00048 0.00000 0.00029 0.00029 2.07759 R16 2.07624 0.00045 0.00000 0.00206 0.00206 2.07829 A1 2.11714 0.00023 0.00000 -0.00384 -0.00376 2.11338 A2 2.06001 0.00054 0.00000 0.00817 0.00803 2.06805 A3 2.08975 -0.00067 0.00000 -0.00096 -0.00110 2.08865 A4 2.11775 0.00001 0.00000 0.00118 0.00147 2.11922 A5 2.06384 -0.00023 0.00000 -0.00019 -0.00038 2.06346 A6 2.08868 0.00027 0.00000 -0.00084 -0.00096 2.08773 A7 1.72017 0.00038 0.00000 0.00596 0.00546 1.72563 A8 2.10384 -0.00060 0.00000 -0.00542 -0.00545 2.09839 A9 2.10890 0.00058 0.00000 0.00254 0.00257 2.11147 A10 1.78659 -0.00086 0.00000 -0.01053 -0.01018 1.77641 A11 1.54519 0.00020 0.00000 0.01237 0.01236 1.55755 A12 2.00287 0.00016 0.00000 0.00014 0.00015 2.00302 A13 1.77096 -0.00217 0.00000 -0.04121 -0.04169 1.72928 A14 2.10834 0.00003 0.00000 -0.01497 -0.01554 2.09280 A15 2.11844 -0.00050 0.00000 -0.00444 -0.00361 2.11482 A16 1.78024 0.00028 0.00000 0.00002 -0.00036 1.77988 A17 1.48985 0.00241 0.00000 0.06035 0.06016 1.55001 A18 1.99079 0.00037 0.00000 0.01518 0.01478 2.00557 A19 1.91955 -0.00074 0.00000 -0.01355 -0.01433 1.90522 A20 1.54749 0.00086 0.00000 0.01828 0.01845 1.56594 A21 1.59390 -0.00012 0.00000 0.01843 0.01874 1.61265 A22 2.12164 -0.00112 0.00000 -0.02473 -0.02478 2.09687 A23 2.08789 0.00045 0.00000 0.00058 0.00078 2.08867 A24 1.99724 0.00075 0.00000 0.01666 0.01632 2.01356 A25 1.91150 0.00008 0.00000 0.02200 0.02122 1.93272 A26 1.55003 0.00037 0.00000 -0.00409 -0.00402 1.54600 A27 1.60086 -0.00054 0.00000 -0.01448 -0.01410 1.58676 A28 2.09027 0.00023 0.00000 0.01224 0.01234 2.10261 A29 2.10242 -0.00015 0.00000 -0.00788 -0.00784 2.09457 A30 2.01489 -0.00004 0.00000 -0.00665 -0.00673 2.00816 D1 -0.03220 -0.00013 0.00000 0.01002 0.00992 -0.02229 D2 2.93678 0.00017 0.00000 0.01097 0.01069 2.94747 D3 -2.98033 -0.00068 0.00000 -0.00974 -0.00967 -2.98999 D4 -0.01135 -0.00038 0.00000 -0.00879 -0.00889 -0.02024 D5 -1.02712 -0.00150 0.00000 -0.02798 -0.02761 -1.05473 D6 -2.94506 -0.00048 0.00000 -0.01719 -0.01689 -2.96195 D7 0.60338 -0.00093 0.00000 -0.00930 -0.00916 0.59422 D8 1.91776 -0.00080 0.00000 -0.00691 -0.00681 1.91096 D9 -0.00017 0.00021 0.00000 0.00389 0.00391 0.00374 D10 -2.73492 -0.00023 0.00000 0.01177 0.01164 -2.72328 D11 1.02897 0.00084 0.00000 0.00632 0.00559 1.03457 D12 2.97654 -0.00037 0.00000 -0.03017 -0.03018 2.94636 D13 -0.56892 -0.00059 0.00000 -0.03926 -0.03945 -0.60837 D14 -1.93759 0.00058 0.00000 0.00529 0.00475 -1.93285 D15 0.00998 -0.00062 0.00000 -0.03120 -0.03103 -0.02105 D16 2.74771 -0.00084 0.00000 -0.04029 -0.04030 2.70740 D17 1.02078 0.00084 0.00000 -0.04073 -0.04052 0.98026 D18 -3.11091 -0.00017 0.00000 -0.06274 -0.06273 3.10955 D19 -1.11402 0.00059 0.00000 -0.04608 -0.04586 -1.15988 D20 -3.09835 0.00005 0.00000 -0.04785 -0.04773 3.13710 D21 -0.94685 -0.00095 0.00000 -0.06986 -0.06995 -1.01679 D22 1.05004 -0.00019 0.00000 -0.05320 -0.05308 0.99696 D23 -1.09055 0.00020 0.00000 -0.04565 -0.04557 -1.13613 D24 1.06095 -0.00081 0.00000 -0.06765 -0.06779 0.99316 D25 3.05784 -0.00005 0.00000 -0.05100 -0.05092 3.00692 D26 -0.76543 -0.00036 0.00000 -0.06515 -0.06513 -0.83057 D27 1.35157 0.00005 0.00000 -0.04938 -0.04919 1.30237 D28 -2.91710 0.00002 0.00000 -0.05601 -0.05578 -2.97289 D29 -2.95159 0.00037 0.00000 -0.03209 -0.03225 -2.98384 D30 -0.83459 0.00078 0.00000 -0.01633 -0.01631 -0.85090 D31 1.17993 0.00075 0.00000 -0.02296 -0.02290 1.15702 D32 1.34820 -0.00048 0.00000 -0.05947 -0.06001 1.28819 D33 -2.81799 -0.00007 0.00000 -0.04371 -0.04407 -2.86206 D34 -0.80347 -0.00010 0.00000 -0.05033 -0.05067 -0.85413 D35 -0.15560 0.00129 0.00000 0.06878 0.06890 -0.08669 D36 -1.90469 0.00067 0.00000 0.05399 0.05401 -1.85068 D37 1.66323 0.00059 0.00000 0.06168 0.06158 1.72481 D38 -1.92190 0.00126 0.00000 0.06715 0.06732 -1.85458 D39 2.61219 0.00065 0.00000 0.05236 0.05243 2.66462 D40 -0.10307 0.00056 0.00000 0.06004 0.05999 -0.04308 D41 1.65250 0.00087 0.00000 0.08317 0.08320 1.73570 D42 -0.09660 0.00025 0.00000 0.06838 0.06831 -0.02829 D43 -2.81186 0.00017 0.00000 0.07606 0.07587 -2.73598 Item Value Threshold Converged? Maximum Force 0.008821 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.147753 0.001800 NO RMS Displacement 0.035388 0.001200 NO Predicted change in Energy=-5.747465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549177 0.526354 1.820036 2 6 0 -0.697734 0.907929 1.316977 3 6 0 1.558557 0.100624 0.977674 4 6 0 -0.960656 0.899318 -0.040087 5 6 0 0.591830 -1.568458 0.129779 6 6 0 -0.598584 -1.161827 -0.439645 7 1 0 0.663357 0.411158 2.909790 8 1 0 -1.523558 1.059699 2.030815 9 1 0 2.469461 -0.353898 1.391332 10 1 0 -1.991588 1.023562 -0.399181 11 1 0 1.473453 -1.750733 -0.503322 12 1 0 0.580718 -2.107363 1.088892 13 1 0 -1.557156 -1.396017 0.045133 14 1 0 -0.656475 -0.980177 -1.522779 15 1 0 -0.180334 1.154868 -0.773245 16 1 0 1.673280 0.527990 -0.030630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397660 0.000000 3 C 1.381908 2.420273 0.000000 4 C 2.424615 1.382326 2.831993 0.000000 5 C 2.692030 3.033959 2.106970 2.920442 0.000000 6 C 3.045237 2.716513 2.873296 2.130507 1.380825 7 H 1.101758 2.153231 2.151951 3.402572 3.413570 8 H 2.150608 1.102082 3.395345 2.152027 3.872469 9 H 2.155486 3.410111 1.098840 3.922399 2.567522 10 H 3.409931 2.152354 3.918045 1.098729 3.697623 11 H 3.381923 3.885361 2.372365 3.627981 1.100591 12 H 2.733501 3.283054 2.417384 3.562380 1.100199 13 H 3.358933 2.768458 3.580117 2.373107 2.157554 14 H 3.859747 3.410405 3.510949 2.413173 2.152971 15 H 2.766284 2.167421 2.683448 1.100786 2.971228 16 H 2.165312 2.753562 1.101126 2.659998 2.364394 6 7 8 9 10 6 C 0.000000 7 H 3.909667 0.000000 8 H 3.448758 2.444545 0.000000 9 H 3.663076 2.480532 4.283853 0.000000 10 H 2.591915 4.286381 2.474922 5.000429 0.000000 11 H 2.155041 4.120603 4.827262 2.555953 4.440053 12 H 2.149701 3.108930 3.917331 2.594891 4.316689 13 H 1.099416 4.050040 3.158260 4.371716 2.498101 14 H 1.099785 4.829642 4.188193 4.319229 2.657061 15 H 2.377667 3.850931 3.110637 3.739410 1.854132 16 H 2.860793 3.111216 3.840839 1.852999 3.716541 11 12 13 14 15 11 H 0.000000 12 H 1.859921 0.000000 13 H 3.100196 2.483133 0.000000 14 H 2.483877 3.101937 1.855396 0.000000 15 H 3.354160 3.832611 3.012042 2.312343 0.000000 16 H 2.335797 3.064654 3.760752 3.151005 2.092926 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 1.186456 0.805925 -0.274705 2 6 0 1.305590 -0.586408 -0.300603 3 6 0 0.251943 1.427242 0.531720 4 6 0 0.513955 -1.392378 0.495986 5 6 0 -1.495908 0.578151 -0.282763 6 6 0 -1.401544 -0.798145 -0.222910 7 1 0 1.733672 1.394327 -1.028500 8 1 0 1.928094 -1.041751 -1.087836 9 1 0 0.052228 2.502013 0.420229 10 1 0 0.493792 -2.478031 0.328186 11 1 0 -2.099748 1.123450 0.458403 12 1 0 -1.353010 1.092543 -1.244751 13 1 0 -1.211230 -1.384043 -1.133525 14 1 0 -1.896984 -1.348630 0.590129 15 1 0 0.209009 -1.073337 1.504425 16 1 0 -0.018771 1.007140 1.512896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712380 3.8705969 2.4600693 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 142.2475225500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995681 -0.004402 -0.001859 -0.092716 Ang= -10.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111826321789 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126668 0.000507173 0.000240605 2 6 -0.000377410 0.000564757 -0.000619423 3 6 0.000170290 0.000307370 -0.000115656 4 6 0.001318498 0.000364158 0.001572244 5 6 0.001190383 -0.000648251 0.000474616 6 6 -0.002851289 0.000503526 -0.001301475 7 1 -0.000170920 -0.000197821 -0.000045822 8 1 -0.000047757 -0.000030863 -0.000129482 9 1 -0.000149793 0.000025020 0.000237351 10 1 0.000139037 -0.000159681 -0.000256188 11 1 -0.000123526 -0.000076259 -0.000007160 12 1 0.000589378 0.000077190 -0.000156153 13 1 0.000120476 -0.000971242 0.000354144 14 1 0.000094545 0.000253954 -0.000189692 15 1 -0.000228234 -0.000522607 -0.000049676 16 1 0.000452990 0.000003577 -0.000008234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851289 RMS 0.000648726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003878 RMS 0.000376796 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09936 -0.00068 0.00941 0.01251 0.01429 Eigenvalues --- 0.01470 0.01608 0.02166 0.02312 0.02646 Eigenvalues --- 0.03270 0.03465 0.03685 0.03949 0.04098 Eigenvalues --- 0.04795 0.04997 0.05241 0.05664 0.06209 Eigenvalues --- 0.06647 0.07083 0.07617 0.09834 0.10243 Eigenvalues --- 0.10357 0.13787 0.15950 0.33059 0.38487 Eigenvalues --- 0.38652 0.38744 0.38837 0.39644 0.39819 Eigenvalues --- 0.40983 0.41557 0.42413 0.43794 0.47775 Eigenvalues --- 0.49944 0.71481 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D39 R12 1 0.58734 0.58390 -0.17082 0.16918 -0.15939 D43 D13 D7 D10 D16 1 -0.15734 0.15538 -0.14860 -0.14527 0.14458 RFO step: Lambda0=8.280989299D-07 Lambda=-1.31590904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11346951 RMS(Int)= 0.00711185 Iteration 2 RMS(Cart)= 0.00881382 RMS(Int)= 0.00216324 Iteration 3 RMS(Cart)= 0.00003717 RMS(Int)= 0.00216305 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00216305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64120 -0.00017 0.00000 -0.00442 -0.00227 2.63892 R2 2.61143 0.00033 0.00000 0.00461 0.00483 2.61626 R3 2.08202 -0.00004 0.00000 -0.00039 -0.00039 2.08163 R4 2.61222 -0.00088 0.00000 -0.00696 -0.00500 2.60722 R5 2.08263 -0.00005 0.00000 -0.00114 -0.00114 2.08149 R6 3.98160 0.00070 0.00000 0.06189 0.06083 4.04243 R7 2.07651 -0.00005 0.00000 -0.00023 -0.00023 2.07628 R8 2.08083 0.00006 0.00000 -0.00024 -0.00024 2.08059 R9 4.02608 0.00030 0.00000 -0.05185 -0.05229 3.97378 R10 2.07630 -0.00006 0.00000 0.00077 0.00077 2.07707 R11 2.08018 -0.00025 0.00000 -0.00159 -0.00159 2.07859 R12 2.60938 0.00200 0.00000 0.02423 0.02220 2.63158 R13 2.07982 -0.00008 0.00000 -0.00218 -0.00218 2.07764 R14 2.07908 -0.00018 0.00000 -0.00336 -0.00336 2.07572 R15 2.07759 0.00026 0.00000 0.00246 0.00246 2.08006 R16 2.07829 0.00022 0.00000 0.00094 0.00094 2.07923 A1 2.11338 -0.00023 0.00000 -0.00134 -0.00454 2.10884 A2 2.06805 -0.00001 0.00000 -0.00198 -0.00054 2.06751 A3 2.08865 0.00024 0.00000 0.00403 0.00567 2.09432 A4 2.11922 -0.00006 0.00000 -0.01137 -0.01289 2.10632 A5 2.06346 0.00020 0.00000 0.01130 0.01196 2.07542 A6 2.08773 -0.00016 0.00000 -0.00118 -0.00050 2.08723 A7 1.72563 0.00040 0.00000 0.03367 0.02966 1.75529 A8 2.09839 -0.00005 0.00000 -0.00666 -0.00486 2.09353 A9 2.11147 -0.00003 0.00000 0.00575 0.00468 2.11615 A10 1.77641 -0.00012 0.00000 -0.00145 0.00072 1.77714 A11 1.55755 -0.00004 0.00000 -0.02705 -0.02637 1.53118 A12 2.00302 -0.00003 0.00000 -0.00186 -0.00217 2.00085 A13 1.72928 0.00112 0.00000 0.03225 0.02814 1.75742 A14 2.09280 -0.00020 0.00000 0.00010 0.00136 2.09415 A15 2.11482 0.00029 0.00000 0.01635 0.01607 2.13089 A16 1.77988 -0.00066 0.00000 -0.02959 -0.02761 1.75227 A17 1.55001 -0.00060 0.00000 -0.01776 -0.01702 1.53299 A18 2.00557 -0.00005 0.00000 -0.01120 -0.01189 1.99369 A19 1.90522 0.00017 0.00000 0.04917 0.03881 1.94403 A20 1.56594 -0.00010 0.00000 0.00535 0.00826 1.57420 A21 1.61265 -0.00015 0.00000 -0.06635 -0.06089 1.55176 A22 2.09687 0.00009 0.00000 -0.00526 -0.00376 2.09311 A23 2.08867 0.00010 0.00000 0.01383 0.01402 2.10269 A24 2.01356 -0.00018 0.00000 -0.00550 -0.00622 2.00734 A25 1.93272 -0.00108 0.00000 -0.05142 -0.06091 1.87181 A26 1.54600 0.00099 0.00000 0.09431 0.09700 1.64301 A27 1.58676 0.00028 0.00000 -0.00244 0.00206 1.58882 A28 2.10261 -0.00033 0.00000 -0.03644 -0.03495 2.06766 A29 2.09457 0.00009 0.00000 0.00113 0.00156 2.09613 A30 2.00816 0.00021 0.00000 0.02247 0.02085 2.02901 D1 -0.02229 0.00038 0.00000 0.06165 0.06214 0.03985 D2 2.94747 0.00025 0.00000 0.05322 0.05289 3.00036 D3 -2.98999 0.00035 0.00000 0.05662 0.05762 -2.93238 D4 -0.02024 0.00023 0.00000 0.04819 0.04837 0.02813 D5 -1.05473 0.00000 0.00000 0.03680 0.03849 -1.01624 D6 -2.96195 -0.00010 0.00000 0.01840 0.01940 -2.94255 D7 0.59422 0.00020 0.00000 0.02663 0.02649 0.62071 D8 1.91096 0.00000 0.00000 0.04130 0.04245 1.95340 D9 0.00374 -0.00010 0.00000 0.02290 0.02336 0.02710 D10 -2.72328 0.00020 0.00000 0.03113 0.03045 -2.69283 D11 1.03457 0.00015 0.00000 0.02241 0.02117 1.05574 D12 2.94636 0.00002 0.00000 0.00808 0.00697 2.95333 D13 -0.60837 0.00011 0.00000 0.02022 0.02024 -0.58813 D14 -1.93285 0.00024 0.00000 0.02977 0.02929 -1.90355 D15 -0.02105 0.00011 0.00000 0.01544 0.01509 -0.00597 D16 2.70740 0.00020 0.00000 0.02758 0.02836 2.73577 D17 0.98026 -0.00025 0.00000 -0.20124 -0.20428 0.77598 D18 3.10955 -0.00016 0.00000 -0.19434 -0.19577 2.91377 D19 -1.15988 -0.00034 0.00000 -0.20058 -0.20218 -1.36206 D20 3.13710 -0.00020 0.00000 -0.19693 -0.19842 2.93868 D21 -1.01679 -0.00011 0.00000 -0.19004 -0.18992 -1.20671 D22 0.99696 -0.00029 0.00000 -0.19627 -0.19632 0.80064 D23 -1.13613 -0.00025 0.00000 -0.20502 -0.20635 -1.34248 D24 0.99316 -0.00016 0.00000 -0.19813 -0.19784 0.79532 D25 3.00692 -0.00034 0.00000 -0.20436 -0.20425 2.80267 D26 -0.83057 -0.00020 0.00000 -0.19610 -0.19437 -1.02494 D27 1.30237 -0.00035 0.00000 -0.20583 -0.20629 1.09608 D28 -2.97289 -0.00015 0.00000 -0.18273 -0.18239 3.12791 D29 -2.98384 -0.00016 0.00000 -0.19800 -0.19637 3.10298 D30 -0.85090 -0.00032 0.00000 -0.20773 -0.20829 -1.05919 D31 1.15702 -0.00011 0.00000 -0.18463 -0.18438 0.97264 D32 1.28819 0.00007 0.00000 -0.18025 -0.17913 1.10906 D33 -2.86206 -0.00008 0.00000 -0.18998 -0.19105 -3.05311 D34 -0.85413 0.00012 0.00000 -0.16688 -0.16714 -1.02128 D35 -0.08669 0.00015 0.00000 0.23070 0.22839 0.14170 D36 -1.85068 -0.00022 0.00000 0.16440 0.16449 -1.68619 D37 1.72481 -0.00019 0.00000 0.19285 0.19085 1.91566 D38 -1.85458 0.00012 0.00000 0.19397 0.19379 -1.66079 D39 2.66462 -0.00025 0.00000 0.12767 0.12989 2.79451 D40 -0.04308 -0.00022 0.00000 0.15612 0.15625 0.11317 D41 1.73570 0.00012 0.00000 0.18760 0.18501 1.92071 D42 -0.02829 -0.00024 0.00000 0.12130 0.12110 0.09282 D43 -2.73598 -0.00022 0.00000 0.14975 0.14746 -2.58852 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.415051 0.001800 NO RMS Displacement 0.115032 0.001200 NO Predicted change in Energy=-1.274014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519157 0.533622 1.853700 2 6 0 -0.694040 0.944767 1.297638 3 6 0 1.556410 0.095277 1.048279 4 6 0 -0.902338 0.878976 -0.064642 5 6 0 0.606194 -1.531812 0.035521 6 6 0 -0.671776 -1.184849 -0.395372 7 1 0 0.580734 0.410528 2.946620 8 1 0 -1.541637 1.158765 1.967738 9 1 0 2.429081 -0.398222 1.497819 10 1 0 -1.910387 1.034137 -0.474359 11 1 0 1.435679 -1.572716 -0.684927 12 1 0 0.742961 -2.145008 0.936530 13 1 0 -1.531099 -1.462607 0.233912 14 1 0 -0.876110 -1.055864 -1.468792 15 1 0 -0.090625 1.043302 -0.788516 16 1 0 1.741542 0.544730 0.060393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396457 0.000000 3 C 1.384464 2.418333 0.000000 4 C 2.412458 1.379683 2.810378 0.000000 5 C 2.753065 3.068711 2.139161 2.845628 0.000000 6 C 3.070796 2.720669 2.947485 2.102835 1.392573 7 H 1.101553 2.151651 2.157551 3.389196 3.499691 8 H 2.156544 1.101477 3.402104 2.148850 3.947891 9 H 2.154714 3.405521 1.098718 3.894981 2.597356 10 H 3.401920 2.151153 3.901099 1.099139 3.630048 11 H 3.423638 3.847595 2.408482 3.444107 1.099438 12 H 2.840132 3.426672 2.386015 3.585225 1.098423 13 H 3.288190 2.761816 3.552873 2.442843 2.147596 14 H 3.938552 3.418890 3.684825 2.390801 2.164881 15 H 2.759150 2.173904 2.642970 1.099943 2.792096 16 H 2.170321 2.760953 1.101000 2.667856 2.366783 6 7 8 9 10 6 C 0.000000 7 H 3.909338 0.000000 8 H 3.439982 2.454084 0.000000 9 H 3.717294 2.483845 4.290878 0.000000 10 H 2.542498 4.277578 2.472922 4.977160 0.000000 11 H 2.162325 4.225202 4.833429 2.670331 4.246903 12 H 2.167338 3.255388 4.147011 2.491848 4.374681 13 H 1.100719 3.915005 3.142906 4.291084 2.622830 14 H 1.100282 4.875302 4.142131 4.489718 2.535100 15 H 2.336012 3.847385 3.117002 3.695164 1.846704 16 H 3.003876 3.113807 3.846332 1.851503 3.723180 11 12 13 14 15 11 H 0.000000 12 H 1.853780 0.000000 13 H 3.107758 2.476024 0.000000 14 H 2.495185 3.097290 1.869131 0.000000 15 H 3.030492 3.719673 3.065926 2.342276 0.000000 16 H 2.265532 2.999912 3.843135 3.428179 2.079917 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 1.360697 0.499478 -0.305502 2 6 0 1.151816 -0.880321 -0.254378 3 6 0 0.606301 1.360570 0.473053 4 6 0 0.156515 -1.412798 0.538949 5 6 0 -1.364653 0.875135 -0.202004 6 6 0 -1.542052 -0.502433 -0.302490 7 1 0 2.020206 0.901813 -1.090738 8 1 0 1.671684 -1.524902 -0.980672 9 1 0 0.646614 2.443207 0.290146 10 1 0 -0.116905 -2.472762 0.439840 11 1 0 -1.794967 1.422969 0.648567 12 1 0 -1.183324 1.480473 -1.100457 13 1 0 -1.408237 -0.978327 -1.285954 14 1 0 -2.199306 -1.027340 0.406813 15 1 0 -0.129003 -0.960938 1.500291 16 1 0 0.281494 1.078021 1.486397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4189304 3.8062379 2.4399842 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 142.0964439840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993545 0.007080 0.001525 0.113203 Ang= 13.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112515173158 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.002209684 -0.001263095 -0.001894692 2 6 0.000639511 -0.000885778 0.002635107 3 6 -0.001861163 -0.000031152 0.000920048 4 6 -0.004266117 -0.002709551 -0.006531967 5 6 -0.006220440 0.002293782 -0.002563863 6 6 0.010957801 -0.001800332 0.007033771 7 1 0.000416854 -0.000152108 -0.000119058 8 1 0.000250532 -0.000024708 0.000403143 9 1 -0.000176160 -0.000199314 -0.000059998 10 1 -0.000544491 0.001033912 0.000314560 11 1 -0.000465130 -0.000746666 -0.000794053 12 1 -0.000991477 0.000428304 0.000771771 13 1 -0.000666535 0.000885143 -0.002006409 14 1 -0.000074644 0.001090604 0.001163015 15 1 0.001071754 0.002051060 0.000358846 16 1 -0.000279978 0.000029899 0.000369779 ------------------------------------------------------------------- Cartesian Forces: Max 0.010957801 RMS 0.002632669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008879641 RMS 0.001429196 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 8 9 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10121 0.00117 0.00965 0.01071 0.01405 Eigenvalues --- 0.01432 0.01679 0.02165 0.02312 0.02661 Eigenvalues --- 0.03272 0.03488 0.03756 0.03939 0.04097 Eigenvalues --- 0.04897 0.05123 0.05398 0.05693 0.06495 Eigenvalues --- 0.06769 0.07176 0.07624 0.09894 0.10287 Eigenvalues --- 0.10594 0.14642 0.15983 0.33428 0.38488 Eigenvalues --- 0.38654 0.38745 0.38853 0.39768 0.39904 Eigenvalues --- 0.41086 0.41568 0.42426 0.43848 0.48193 Eigenvalues --- 0.50863 0.72503 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D39 D43 1 -0.59460 -0.57288 0.17441 -0.17220 0.16203 R12 D13 D7 D10 D16 1 0.16170 -0.15674 0.15556 0.14383 -0.13727 RFO step: Lambda0=4.404115994D-07 Lambda=-1.55126023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03555579 RMS(Int)= 0.00073331 Iteration 2 RMS(Cart)= 0.00079162 RMS(Int)= 0.00034274 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00034274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63892 0.00098 0.00000 0.00335 0.00345 2.64237 R2 2.61626 -0.00281 0.00000 -0.00730 -0.00761 2.60865 R3 2.08163 -0.00008 0.00000 0.00076 0.00076 2.08239 R4 2.60722 0.00331 0.00000 0.00507 0.00548 2.61270 R5 2.08149 0.00005 0.00000 0.00033 0.00033 2.08182 R6 4.04243 -0.00148 0.00000 -0.04097 -0.04118 4.00125 R7 2.07628 -0.00007 0.00000 0.00110 0.00110 2.07738 R8 2.08059 -0.00037 0.00000 -0.00076 -0.00076 2.07983 R9 3.97378 -0.00129 0.00000 0.02859 0.02871 4.00249 R10 2.07707 0.00053 0.00000 -0.00052 -0.00052 2.07655 R11 2.07859 0.00086 0.00000 0.00219 0.00219 2.08078 R12 2.63158 -0.00888 0.00000 -0.02632 -0.02639 2.60519 R13 2.07764 0.00020 0.00000 0.00164 0.00164 2.07927 R14 2.07572 0.00027 0.00000 0.00252 0.00252 2.07823 R15 2.08006 -0.00085 0.00000 -0.00275 -0.00275 2.07730 R16 2.07923 -0.00099 0.00000 -0.00054 -0.00054 2.07869 A1 2.10884 0.00123 0.00000 0.01213 0.01159 2.12042 A2 2.06751 -0.00009 0.00000 -0.00398 -0.00378 2.06373 A3 2.09432 -0.00119 0.00000 -0.01067 -0.01043 2.08389 A4 2.10632 -0.00001 0.00000 0.00616 0.00641 2.11274 A5 2.07542 -0.00063 0.00000 -0.00975 -0.00985 2.06558 A6 2.08723 0.00063 0.00000 0.00352 0.00338 2.09060 A7 1.75529 -0.00164 0.00000 -0.00970 -0.00995 1.74534 A8 2.09353 -0.00004 0.00000 -0.00557 -0.00537 2.08817 A9 2.11615 0.00029 0.00000 0.00482 0.00461 2.12076 A10 1.77714 0.00036 0.00000 -0.00598 -0.00596 1.77117 A11 1.53118 0.00080 0.00000 0.01892 0.01898 1.55016 A12 2.00085 0.00000 0.00000 0.00025 0.00026 2.00111 A13 1.75742 -0.00412 0.00000 -0.04204 -0.04205 1.71537 A14 2.09415 0.00074 0.00000 0.00576 0.00603 2.10019 A15 2.13089 -0.00110 0.00000 -0.02134 -0.02106 2.10983 A16 1.75227 0.00258 0.00000 0.03510 0.03498 1.78725 A17 1.53299 0.00236 0.00000 0.02485 0.02443 1.55742 A18 1.99369 0.00014 0.00000 0.00986 0.00913 2.00282 A19 1.94403 -0.00028 0.00000 -0.02073 -0.02106 1.92296 A20 1.57420 0.00094 0.00000 0.02358 0.02343 1.59763 A21 1.55176 -0.00014 0.00000 0.00611 0.00647 1.55823 A22 2.09311 -0.00056 0.00000 -0.00023 0.00017 2.09328 A23 2.10269 -0.00015 0.00000 -0.00291 -0.00315 2.09954 A24 2.00734 0.00057 0.00000 0.00014 -0.00003 2.00731 A25 1.87181 0.00386 0.00000 0.04409 0.04376 1.91557 A26 1.64301 -0.00188 0.00000 -0.02711 -0.02816 1.61484 A27 1.58882 -0.00227 0.00000 -0.05255 -0.05225 1.53657 A28 2.06766 0.00072 0.00000 0.02828 0.02844 2.09610 A29 2.09613 -0.00016 0.00000 0.00720 0.00770 2.10383 A30 2.02901 -0.00057 0.00000 -0.02271 -0.02404 2.00497 D1 0.03985 -0.00098 0.00000 -0.02740 -0.02725 0.01260 D2 3.00036 -0.00092 0.00000 -0.02745 -0.02730 2.97306 D3 -2.93238 -0.00046 0.00000 -0.00944 -0.00934 -2.94171 D4 0.02813 -0.00041 0.00000 -0.00949 -0.00938 0.01875 D5 -1.01624 -0.00007 0.00000 -0.01582 -0.01578 -1.03202 D6 -2.94255 0.00062 0.00000 0.00044 0.00036 -2.94218 D7 0.62071 -0.00007 0.00000 0.00179 0.00170 0.62241 D8 1.95340 -0.00049 0.00000 -0.03337 -0.03322 1.92018 D9 0.02710 0.00020 0.00000 -0.01710 -0.01708 0.01002 D10 -2.69283 -0.00048 0.00000 -0.01575 -0.01575 -2.70858 D11 1.05574 -0.00078 0.00000 -0.00696 -0.00665 1.04909 D12 2.95333 -0.00011 0.00000 0.00984 0.00990 2.96323 D13 -0.58813 -0.00072 0.00000 -0.00484 -0.00497 -0.59310 D14 -1.90355 -0.00070 0.00000 -0.00555 -0.00525 -1.90880 D15 -0.00597 -0.00004 0.00000 0.01125 0.01130 0.00534 D16 2.73577 -0.00064 0.00000 -0.00343 -0.00357 2.73220 D17 0.77598 0.00057 0.00000 0.03762 0.03720 0.81317 D18 2.91377 0.00032 0.00000 0.04310 0.04267 2.95644 D19 -1.36206 0.00087 0.00000 0.04275 0.04246 -1.31960 D20 2.93868 0.00005 0.00000 0.02572 0.02561 2.96429 D21 -1.20671 -0.00021 0.00000 0.03120 0.03109 -1.17562 D22 0.80064 0.00034 0.00000 0.03085 0.03088 0.83152 D23 -1.34248 0.00023 0.00000 0.02968 0.02956 -1.31292 D24 0.79532 -0.00002 0.00000 0.03516 0.03503 0.83035 D25 2.80267 0.00053 0.00000 0.03481 0.03482 2.83749 D26 -1.02494 0.00022 0.00000 0.03244 0.03215 -0.99279 D27 1.09608 0.00129 0.00000 0.06412 0.06331 1.15939 D28 3.12791 0.00041 0.00000 0.03508 0.03551 -3.11977 D29 3.10298 -0.00005 0.00000 0.02855 0.02881 3.13179 D30 -1.05919 0.00102 0.00000 0.06022 0.05997 -0.99922 D31 0.97264 0.00014 0.00000 0.03118 0.03217 1.00481 D32 1.10906 -0.00074 0.00000 0.01249 0.01208 1.12113 D33 -3.05311 0.00033 0.00000 0.04417 0.04324 -3.00987 D34 -1.02128 -0.00055 0.00000 0.01513 0.01544 -1.00584 D35 0.14170 0.00059 0.00000 -0.03608 -0.03651 0.10519 D36 -1.68619 0.00008 0.00000 -0.04420 -0.04475 -1.73094 D37 1.91566 0.00025 0.00000 -0.06894 -0.06918 1.84648 D38 -1.66079 -0.00010 0.00000 -0.05179 -0.05192 -1.71271 D39 2.79451 -0.00061 0.00000 -0.05992 -0.06016 2.73434 D40 0.11317 -0.00044 0.00000 -0.08466 -0.08459 0.02857 D41 1.92071 0.00015 0.00000 -0.04401 -0.04418 1.87652 D42 0.09282 -0.00036 0.00000 -0.05213 -0.05242 0.04039 D43 -2.58852 -0.00020 0.00000 -0.07688 -0.07685 -2.66537 Item Value Threshold Converged? Maximum Force 0.008880 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.131229 0.001800 NO RMS Displacement 0.035514 0.001200 NO Predicted change in Energy=-8.385466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521494 0.525860 1.828524 2 6 0 -0.703938 0.930159 1.289961 3 6 0 1.555317 0.092373 1.022974 4 6 0 -0.929650 0.895980 -0.073646 5 6 0 0.613936 -1.544977 0.065825 6 6 0 -0.638672 -1.179598 -0.379182 7 1 0 0.591473 0.387847 2.919561 8 1 0 -1.543930 1.111548 1.979274 9 1 0 2.431055 -0.393290 1.476490 10 1 0 -1.941219 1.053754 -0.472818 11 1 0 1.444117 -1.642160 -0.649732 12 1 0 0.725325 -2.131180 0.989631 13 1 0 -1.530265 -1.440495 0.208503 14 1 0 -0.823801 -1.009504 -1.450061 15 1 0 -0.115677 1.100008 -0.786561 16 1 0 1.738181 0.536702 0.032797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398281 0.000000 3 C 1.380439 2.424335 0.000000 4 C 2.420962 1.382584 2.832564 0.000000 5 C 2.721033 3.059673 2.117368 2.891432 0.000000 6 C 3.021347 2.690980 2.897851 2.118029 1.378608 7 H 1.101956 2.151229 2.147869 3.395777 3.446755 8 H 2.152145 1.101653 3.399788 2.153669 3.921071 9 H 2.148300 3.408004 1.099301 3.919117 2.572603 10 H 3.411715 2.157204 3.922679 1.098865 3.684068 11 H 3.419547 3.872128 2.412243 3.522612 1.100303 12 H 2.793770 3.391871 2.373644 3.610152 1.099754 13 H 3.271198 2.733563 3.540319 2.428881 2.151480 14 H 3.862160 3.359223 3.604197 2.352996 2.156786 15 H 2.752145 2.164912 2.661196 1.101103 2.873124 16 H 2.169120 2.774746 1.100599 2.694018 2.366095 6 7 8 9 10 6 C 0.000000 7 H 3.853809 0.000000 8 H 3.410448 2.442914 0.000000 9 H 3.672197 2.465094 4.279934 0.000000 10 H 2.587133 4.285580 2.484740 5.001052 0.000000 11 H 2.150621 4.193779 4.839732 2.656040 4.331253 12 H 2.153984 3.176168 4.079730 2.483306 4.403750 13 H 1.099262 3.898005 3.106242 4.289113 2.618083 14 H 1.099994 4.800956 4.096069 4.420239 2.541783 15 H 2.374044 3.839606 3.112858 3.719837 1.852884 16 H 2.960548 3.109743 3.858947 1.851812 3.749797 11 12 13 14 15 11 H 0.000000 12 H 1.855617 0.000000 13 H 3.102286 2.484933 0.000000 14 H 2.486811 3.100007 1.853558 0.000000 15 H 3.157715 3.781893 3.073331 2.322005 0.000000 16 H 2.302121 3.009818 3.823992 3.339666 2.103676 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 1.211879 0.757934 -0.296123 2 6 0 1.290582 -0.637975 -0.275343 3 6 0 0.309265 1.441129 0.493906 4 6 0 0.453255 -1.387543 0.529995 5 6 0 -1.503704 0.606913 -0.213536 6 6 0 -1.397334 -0.765392 -0.291160 7 1 0 1.758344 1.299344 -1.085147 8 1 0 1.909605 -1.138406 -1.036934 9 1 0 0.138613 2.513368 0.321731 10 1 0 0.406207 -2.479605 0.417341 11 1 0 -2.071185 1.068025 0.608661 12 1 0 -1.416689 1.222299 -1.120833 13 1 0 -1.186954 -1.248297 -1.256002 14 1 0 -1.898235 -1.407571 0.448224 15 1 0 0.127293 -1.010884 1.511985 16 1 0 0.049335 1.091333 1.504548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721576 3.8718701 2.4596693 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 142.2560922565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995022 -0.004713 -0.001752 -0.099529 Ang= -11.44 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) = 0.111905231287 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 -0.001589311 -0.000111728 0.000773450 2 6 0.000293155 -0.000166507 -0.000994298 3 6 0.001735864 0.000753333 -0.000494644 4 6 0.000815238 0.001243615 0.002229409 5 6 0.003257196 -0.002033039 0.001529473 6 6 -0.004019091 0.001081988 -0.002733407 7 1 -0.000047393 0.000396278 0.000236010 8 1 -0.000079290 0.000113232 -0.000108103 9 1 0.000261635 0.000017506 -0.000302422 10 1 0.000072695 -0.000509119 0.000431979 11 1 0.000223749 0.000415449 0.000106336 12 1 -0.000510650 -0.000442777 0.000120271 13 1 -0.000235149 0.000302120 0.000494130 14 1 0.000559479 -0.000958359 -0.000868360 15 1 -0.000284667 -0.000101071 -0.000286775 16 1 -0.000453460 -0.000000920 -0.000133049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019091 RMS 0.001131540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945596 RMS 0.000583805 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 8 9 10 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10111 0.00050 0.00967 0.01165 0.01424 Eigenvalues --- 0.01564 0.01820 0.02224 0.02351 0.02661 Eigenvalues --- 0.03273 0.03489 0.03738 0.04024 0.04104 Eigenvalues --- 0.04912 0.05234 0.05462 0.05725 0.06541 Eigenvalues --- 0.06762 0.07259 0.07799 0.09917 0.10266 Eigenvalues --- 0.10809 0.14705 0.15982 0.34369 0.38488 Eigenvalues --- 0.38656 0.38746 0.38854 0.39777 0.39906 Eigenvalues --- 0.41104 0.41572 0.42443 0.44140 0.48480 Eigenvalues --- 0.51028 0.72334 Eigenvectors required to have negative eigenvalues: R6 R9 R2 D39 D43 1 -0.59018 -0.57713 0.17094 -0.16919 0.16866 R12 D13 D7 D10 D16 1 0.15967 -0.15860 0.15362 0.14345 -0.13779 RFO step: Lambda0=6.014567661D-07 Lambda=-7.02304878D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07156835 RMS(Int)= 0.00273395 Iteration 2 RMS(Cart)= 0.00341497 RMS(Int)= 0.00092924 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00092924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64237 -0.00047 0.00000 -0.00237 -0.00176 2.64061 R2 2.60865 0.00161 0.00000 0.00731 0.00766 2.61631 R3 2.08239 0.00018 0.00000 -0.00023 -0.00023 2.08216 R4 2.61270 -0.00125 0.00000 -0.00457 -0.00429 2.60841 R5 2.08182 0.00001 0.00000 0.00086 0.00086 2.08268 R6 4.00125 0.00099 0.00000 -0.01669 -0.01690 3.98435 R7 2.07738 0.00008 0.00000 -0.00033 -0.00033 2.07705 R8 2.07983 0.00004 0.00000 0.00117 0.00117 2.08100 R9 4.00249 0.00077 0.00000 0.02550 0.02530 4.02779 R10 2.07655 -0.00030 0.00000 -0.00082 -0.00082 2.07573 R11 2.08078 -0.00004 0.00000 -0.00072 -0.00072 2.08006 R12 2.60519 0.00395 0.00000 0.01901 0.01841 2.62360 R13 2.07927 0.00006 0.00000 -0.00018 -0.00018 2.07909 R14 2.07823 0.00029 0.00000 0.00112 0.00112 2.07936 R15 2.07730 0.00038 0.00000 0.00034 0.00034 2.07764 R16 2.07869 0.00060 0.00000 0.00053 0.00053 2.07922 A1 2.12042 -0.00020 0.00000 -0.00870 -0.00912 2.11130 A2 2.06373 -0.00008 0.00000 0.00303 0.00314 2.06687 A3 2.08389 0.00033 0.00000 0.00563 0.00582 2.08971 A4 2.11274 0.00016 0.00000 0.00317 0.00271 2.11545 A5 2.06558 0.00010 0.00000 0.00028 0.00038 2.06596 A6 2.09060 -0.00022 0.00000 -0.00340 -0.00314 2.08746 A7 1.74534 0.00026 0.00000 -0.00816 -0.01024 1.73510 A8 2.08817 0.00010 0.00000 0.00760 0.00791 2.09607 A9 2.12076 -0.00011 0.00000 -0.00534 -0.00528 2.11548 A10 1.77117 -0.00016 0.00000 0.00003 0.00141 1.77258 A11 1.55016 -0.00021 0.00000 0.00528 0.00547 1.55563 A12 2.00111 0.00003 0.00000 -0.00127 -0.00138 1.99973 A13 1.71537 0.00103 0.00000 0.02387 0.02228 1.73765 A14 2.10019 -0.00018 0.00000 -0.00358 -0.00322 2.09696 A15 2.10983 0.00010 0.00000 0.00630 0.00633 2.11616 A16 1.78725 -0.00082 0.00000 -0.01059 -0.00935 1.77790 A17 1.55742 -0.00023 0.00000 -0.01631 -0.01645 1.54097 A18 2.00282 0.00008 0.00000 -0.00199 -0.00219 2.00063 A19 1.92296 -0.00032 0.00000 -0.00559 -0.00996 1.91301 A20 1.59763 -0.00018 0.00000 -0.02143 -0.01952 1.57811 A21 1.55823 0.00050 0.00000 0.04001 0.04175 1.59998 A22 2.09328 0.00005 0.00000 0.00190 0.00203 2.09530 A23 2.09954 -0.00015 0.00000 -0.01371 -0.01346 2.08609 A24 2.00731 0.00013 0.00000 0.00723 0.00721 2.01452 A25 1.91557 -0.00094 0.00000 0.00778 0.00338 1.91895 A26 1.61484 0.00000 0.00000 -0.04251 -0.04058 1.57426 A27 1.53657 0.00119 0.00000 0.04284 0.04452 1.58109 A28 2.09610 0.00002 0.00000 -0.00059 -0.00051 2.09560 A29 2.10383 -0.00033 0.00000 -0.00893 -0.00901 2.09482 A30 2.00497 0.00026 0.00000 0.00675 0.00712 2.01210 D1 0.01260 0.00001 0.00000 -0.02711 -0.02728 -0.01468 D2 2.97306 0.00023 0.00000 -0.02714 -0.02787 2.94519 D3 -2.94171 -0.00034 0.00000 -0.02750 -0.02700 -2.96871 D4 0.01875 -0.00012 0.00000 -0.02752 -0.02759 -0.00885 D5 -1.03202 -0.00020 0.00000 -0.01938 -0.01812 -1.05013 D6 -2.94218 -0.00022 0.00000 -0.01694 -0.01601 -2.95819 D7 0.62241 -0.00031 0.00000 -0.01943 -0.01918 0.60323 D8 1.92018 0.00011 0.00000 -0.01929 -0.01871 1.90147 D9 0.01002 0.00009 0.00000 -0.01685 -0.01660 -0.00658 D10 -2.70858 0.00000 0.00000 -0.01934 -0.01977 -2.72835 D11 1.04909 0.00048 0.00000 -0.00847 -0.00984 1.03925 D12 2.96323 0.00011 0.00000 -0.00656 -0.00737 2.95586 D13 -0.59310 0.00010 0.00000 -0.00497 -0.00531 -0.59841 D14 -1.90880 0.00022 0.00000 -0.00883 -0.00961 -1.91841 D15 0.00534 -0.00015 0.00000 -0.00692 -0.00715 -0.00181 D16 2.73220 -0.00015 0.00000 -0.00533 -0.00508 2.72711 D17 0.81317 0.00011 0.00000 0.13715 0.13704 0.95021 D18 2.95644 -0.00001 0.00000 0.12799 0.12816 3.08460 D19 -1.31960 0.00013 0.00000 0.13620 0.13599 -1.18361 D20 2.96429 0.00026 0.00000 0.14242 0.14236 3.10666 D21 -1.17562 0.00014 0.00000 0.13326 0.13349 -1.04214 D22 0.83152 0.00028 0.00000 0.14147 0.14132 0.97284 D23 -1.31292 0.00023 0.00000 0.14226 0.14224 -1.17068 D24 0.83035 0.00012 0.00000 0.13310 0.13336 0.96372 D25 2.83749 0.00026 0.00000 0.14131 0.14120 2.97869 D26 -0.99279 0.00020 0.00000 0.13027 0.13060 -0.86219 D27 1.15939 -0.00005 0.00000 0.11236 0.11288 1.27226 D28 -3.11977 0.00025 0.00000 0.12126 0.12101 -2.99876 D29 3.13179 0.00029 0.00000 0.12889 0.12908 -3.02232 D30 -0.99922 0.00004 0.00000 0.11099 0.11135 -0.88786 D31 1.00481 0.00034 0.00000 0.11989 0.11949 1.12430 D32 1.12113 0.00034 0.00000 0.13573 0.13578 1.25692 D33 -3.00987 0.00009 0.00000 0.11783 0.11806 -2.89181 D34 -1.00584 0.00038 0.00000 0.12673 0.12619 -0.87965 D35 0.10519 -0.00063 0.00000 -0.15760 -0.15720 -0.05201 D36 -1.73094 0.00002 0.00000 -0.10867 -0.10793 -1.83887 D37 1.84648 0.00009 0.00000 -0.10302 -0.10342 1.74306 D38 -1.71271 -0.00021 0.00000 -0.12759 -0.12685 -1.83957 D39 2.73434 0.00044 0.00000 -0.07866 -0.07758 2.65676 D40 0.02857 0.00051 0.00000 -0.07301 -0.07307 -0.04450 D41 1.87652 -0.00029 0.00000 -0.11774 -0.11811 1.75842 D42 0.04039 0.00036 0.00000 -0.06881 -0.06884 -0.02844 D43 -2.66537 0.00043 0.00000 -0.06316 -0.06433 -2.72970 Item Value Threshold Converged? Maximum Force 0.003946 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.263703 0.001800 NO RMS Displacement 0.071560 0.001200 NO Predicted change in Energy=-5.028382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544577 0.532844 1.826216 2 6 0 -0.697890 0.918617 1.316276 3 6 0 1.556944 0.101976 0.985811 4 6 0 -0.951322 0.899488 -0.040438 5 6 0 0.598524 -1.562800 0.116665 6 6 0 -0.612833 -1.167622 -0.434668 7 1 0 0.647778 0.405898 2.915836 8 1 0 -1.529165 1.072806 2.023278 9 1 0 2.462382 -0.359115 1.404929 10 1 0 -1.975934 1.035506 -0.412211 11 1 0 1.469483 -1.735185 -0.533085 12 1 0 0.607166 -2.107550 1.072666 13 1 0 -1.556426 -1.422112 0.068957 14 1 0 -0.691937 -0.985849 -1.516935 15 1 0 -0.163015 1.134228 -0.771913 16 1 0 1.685414 0.531899 -0.019843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397348 0.000000 3 C 1.384491 2.420823 0.000000 4 C 2.420028 1.380313 2.824997 0.000000 5 C 2.705032 3.045847 2.108426 2.913686 0.000000 6 C 3.056596 2.724964 2.887486 2.131416 1.388352 7 H 1.101834 2.152277 2.154982 3.397103 3.422507 8 H 2.151929 1.102109 3.397487 2.150085 3.886985 9 H 2.156630 3.409952 1.099128 3.914913 2.565628 10 H 3.408255 2.152841 3.912438 1.098429 3.695773 11 H 3.400839 3.893623 2.385342 3.611717 1.100209 12 H 2.746532 3.304573 2.406580 3.565131 1.100348 13 H 3.365119 2.787813 3.585602 2.401654 2.160065 14 H 3.874539 3.413812 3.536180 2.408697 2.160280 15 H 2.759098 2.166359 2.667095 1.100721 2.939978 16 H 2.170125 2.759511 1.101217 2.662315 2.363837 6 7 8 9 10 6 C 0.000000 7 H 3.910369 0.000000 8 H 3.449736 2.445507 0.000000 9 H 3.673520 2.482111 4.285464 0.000000 10 H 2.590815 4.284410 2.476408 4.994559 0.000000 11 H 2.160522 4.141798 4.838563 2.575911 4.422922 12 H 2.154975 3.117106 3.947435 2.570847 4.330828 13 H 1.099441 4.037927 3.169342 4.366418 2.539172 14 H 1.100273 4.835417 4.179967 4.345091 2.637223 15 H 2.369511 3.845431 3.111789 3.723093 1.850894 16 H 2.888320 3.116212 3.847134 1.851367 3.716591 11 12 13 14 15 11 H 0.000000 12 H 1.860291 0.000000 13 H 3.101064 2.481610 0.000000 14 H 2.490221 3.106753 1.858150 0.000000 15 H 3.309927 3.808513 3.030434 2.308580 0.000000 16 H 2.334462 3.053340 3.786234 3.193218 2.084490 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 1.219649 0.763359 -0.279342 2 6 0 1.291485 -0.632065 -0.293902 3 6 0 0.303280 1.421207 0.523352 4 6 0 0.465049 -1.399076 0.502316 5 6 0 -1.481914 0.626826 -0.268798 6 6 0 -1.429837 -0.760145 -0.235320 7 1 0 1.777239 1.325233 -1.045781 8 1 0 1.896543 -1.117163 -1.076992 9 1 0 0.137701 2.500790 0.400197 10 1 0 0.410124 -2.486124 0.354477 11 1 0 -2.068931 1.174460 0.483511 12 1 0 -1.329982 1.152262 -1.223575 13 1 0 -1.264645 -1.327732 -1.162319 14 1 0 -1.941135 -1.311036 0.568231 15 1 0 0.155069 -1.055761 1.501133 16 1 0 0.021741 1.024435 1.511273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774612 3.8488180 2.4517993 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 142.1551787600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001248 0.000126 0.002787 Ang= -0.35 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) = 0.111764322083 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 0.000998257 -0.001390804 -0.001348389 2 6 0.000140585 -0.000591585 0.001557134 3 6 -0.001135114 0.000089718 0.000761048 4 6 0.000256964 -0.000792875 -0.002198126 5 6 -0.005229765 0.001802516 -0.001499819 6 6 0.004323947 -0.000441224 0.002138899 7 1 0.000296208 0.000301915 -0.000200424 8 1 0.000181802 0.000408851 0.000039436 9 1 -0.000295292 0.000072048 0.000275607 10 1 -0.000275270 -0.000316703 0.000020990 11 1 -0.000171925 0.000459612 0.000097479 12 1 0.000304723 -0.000091623 -0.000553875 13 1 0.000317019 0.000216590 0.000198195 14 1 0.000208472 -0.000155040 0.000449202 15 1 0.000008028 0.000162672 -0.000060492 16 1 0.000071362 0.000265930 0.000323136 ------------------------------------------------------------------- Cartesian Forces: Max 0.005229765 RMS 0.001236182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005476320 RMS 0.000703799 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 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10023 0.00151 0.00964 0.01286 0.01407 Eigenvalues --- 0.01608 0.01883 0.02169 0.02319 0.02660 Eigenvalues --- 0.03260 0.03494 0.03738 0.04020 0.04173 Eigenvalues --- 0.04899 0.05183 0.05454 0.05667 0.06543 Eigenvalues --- 0.06751 0.07229 0.07698 0.09911 0.10255 Eigenvalues --- 0.10561 0.14372 0.15962 0.35128 0.38487 Eigenvalues --- 0.38656 0.38745 0.38852 0.39767 0.39911 Eigenvalues --- 0.41103 0.41576 0.42438 0.44282 0.48816 Eigenvalues --- 0.51071 0.71852 Eigenvectors required to have negative eigenvalues: R6 R9 D43 R2 D39 1 -0.59107 -0.57582 0.16914 0.16820 -0.16811 R12 D13 D7 D10 D16 1 0.16300 -0.15995 0.15094 0.14212 -0.14015 RFO step: Lambda0=1.318292493D-08 Lambda=-2.31228731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01809679 RMS(Int)= 0.00017962 Iteration 2 RMS(Cart)= 0.00021020 RMS(Int)= 0.00005358 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00031 0.00000 -0.00044 -0.00039 2.64021 R2 2.61631 -0.00225 0.00000 -0.00678 -0.00674 2.60957 R3 2.08216 -0.00021 0.00000 0.00000 0.00000 2.08216 R4 2.60841 0.00134 0.00000 0.00419 0.00419 2.61261 R5 2.08268 -0.00005 0.00000 -0.00050 -0.00050 2.08219 R6 3.98435 -0.00039 0.00000 0.02521 0.02520 4.00955 R7 2.07705 -0.00017 0.00000 -0.00047 -0.00047 2.07658 R8 2.08100 -0.00018 0.00000 -0.00058 -0.00058 2.08042 R9 4.02779 -0.00130 0.00000 -0.02872 -0.02874 3.99905 R10 2.07573 0.00021 0.00000 0.00103 0.00103 2.07676 R11 2.08006 0.00008 0.00000 0.00025 0.00025 2.08031 R12 2.62360 -0.00548 0.00000 -0.01496 -0.01501 2.60860 R13 2.07909 -0.00027 0.00000 0.00009 0.00009 2.07918 R14 2.07936 -0.00043 0.00000 -0.00117 -0.00117 2.07819 R15 2.07764 -0.00023 0.00000 0.00095 0.00095 2.07859 R16 2.07922 -0.00048 0.00000 0.00011 0.00011 2.07933 A1 2.11130 0.00009 0.00000 0.00246 0.00247 2.11377 A2 2.06687 0.00011 0.00000 -0.00024 -0.00027 2.06660 A3 2.08971 -0.00019 0.00000 -0.00044 -0.00047 2.08924 A4 2.11545 -0.00037 0.00000 -0.00080 -0.00081 2.11464 A5 2.06596 0.00008 0.00000 0.00080 0.00080 2.06676 A6 2.08746 0.00028 0.00000 0.00082 0.00083 2.08829 A7 1.73510 -0.00043 0.00000 -0.00504 -0.00516 1.72994 A8 2.09607 -0.00022 0.00000 -0.00008 -0.00007 2.09600 A9 2.11548 0.00006 0.00000 -0.00142 -0.00143 2.11405 A10 1.77258 0.00044 0.00000 0.00480 0.00485 1.77743 A11 1.55563 0.00018 0.00000 -0.00352 -0.00350 1.55213 A12 1.99973 0.00011 0.00000 0.00312 0.00311 2.00284 A13 1.73765 -0.00076 0.00000 -0.00104 -0.00110 1.73655 A14 2.09696 0.00007 0.00000 -0.00355 -0.00355 2.09342 A15 2.11616 0.00007 0.00000 0.00141 0.00138 2.11754 A16 1.77790 0.00024 0.00000 -0.00641 -0.00637 1.77153 A17 1.54097 0.00025 0.00000 0.01062 0.01060 1.55157 A18 2.00063 -0.00001 0.00000 0.00122 0.00124 2.00186 A19 1.91301 0.00066 0.00000 0.00665 0.00641 1.91941 A20 1.57811 -0.00023 0.00000 -0.00684 -0.00672 1.57139 A21 1.59998 -0.00040 0.00000 -0.01363 -0.01356 1.58642 A22 2.09530 -0.00029 0.00000 0.00176 0.00177 2.09707 A23 2.08609 0.00028 0.00000 0.00894 0.00897 2.09505 A24 2.01452 -0.00003 0.00000 -0.00550 -0.00561 2.00891 A25 1.91895 0.00058 0.00000 -0.00043 -0.00068 1.91827 A26 1.57426 -0.00008 0.00000 0.00791 0.00804 1.58230 A27 1.58109 -0.00040 0.00000 -0.00063 -0.00055 1.58054 A28 2.09560 -0.00011 0.00000 -0.00185 -0.00186 2.09374 A29 2.09482 -0.00010 0.00000 -0.00101 -0.00098 2.09384 A30 2.01210 0.00018 0.00000 0.00009 0.00006 2.01216 D1 -0.01468 0.00018 0.00000 0.01172 0.01169 -0.00299 D2 2.94519 0.00015 0.00000 0.01699 0.01694 2.96213 D3 -2.96871 0.00013 0.00000 0.00097 0.00097 -2.96774 D4 -0.00885 0.00009 0.00000 0.00624 0.00622 -0.00262 D5 -1.05013 0.00028 0.00000 0.00740 0.00743 -1.04270 D6 -2.95819 0.00011 0.00000 0.00498 0.00502 -2.95317 D7 0.60323 0.00023 0.00000 -0.00023 -0.00022 0.60300 D8 1.90147 0.00037 0.00000 0.01832 0.01832 1.91979 D9 -0.00658 0.00020 0.00000 0.01590 0.01591 0.00933 D10 -2.72835 0.00032 0.00000 0.01069 0.01066 -2.71769 D11 1.03925 -0.00022 0.00000 0.00591 0.00584 1.04510 D12 2.95586 -0.00042 0.00000 -0.00399 -0.00401 2.95184 D13 -0.59841 -0.00006 0.00000 -0.00636 -0.00638 -0.60478 D14 -1.91841 -0.00016 0.00000 0.00059 0.00053 -1.91788 D15 -0.00181 -0.00036 0.00000 -0.00932 -0.00932 -0.01113 D16 2.72711 0.00000 0.00000 -0.01169 -0.01169 2.71543 D17 0.95021 0.00032 0.00000 -0.03046 -0.03045 0.91976 D18 3.08460 0.00007 0.00000 -0.02991 -0.02992 3.05468 D19 -1.18361 0.00002 0.00000 -0.03596 -0.03591 -1.21952 D20 3.10666 0.00008 0.00000 -0.03074 -0.03074 3.07591 D21 -1.04214 -0.00018 0.00000 -0.03019 -0.03021 -1.07235 D22 0.97284 -0.00022 0.00000 -0.03624 -0.03621 0.93663 D23 -1.17068 0.00027 0.00000 -0.02794 -0.02795 -1.19863 D24 0.96372 0.00001 0.00000 -0.02739 -0.02742 0.93630 D25 2.97869 -0.00003 0.00000 -0.03344 -0.03341 2.94528 D26 -0.86219 -0.00011 0.00000 -0.03017 -0.03014 -0.89233 D27 1.27226 -0.00013 0.00000 -0.02888 -0.02884 1.24342 D28 -2.99876 0.00004 0.00000 -0.02869 -0.02867 -3.02743 D29 -3.02232 0.00002 0.00000 -0.02376 -0.02377 -3.04608 D30 -0.88786 -0.00001 0.00000 -0.02247 -0.02247 -0.91034 D31 1.12430 0.00017 0.00000 -0.02229 -0.02230 1.10200 D32 1.25692 -0.00004 0.00000 -0.02691 -0.02689 1.23003 D33 -2.89181 -0.00007 0.00000 -0.02561 -0.02560 -2.91741 D34 -0.87965 0.00011 0.00000 -0.02543 -0.02542 -0.90507 D35 -0.05201 0.00033 0.00000 0.03596 0.03601 -0.01600 D36 -1.83887 0.00010 0.00000 0.02722 0.02728 -1.81158 D37 1.74306 0.00016 0.00000 0.03437 0.03437 1.77743 D38 -1.83957 0.00031 0.00000 0.03923 0.03928 -1.80028 D39 2.65676 0.00008 0.00000 0.03049 0.03055 2.68732 D40 -0.04450 0.00014 0.00000 0.03764 0.03764 -0.00686 D41 1.75842 0.00041 0.00000 0.02782 0.02782 1.78623 D42 -0.02844 0.00018 0.00000 0.01908 0.01909 -0.00935 D43 -2.72970 0.00024 0.00000 0.02623 0.02617 -2.70353 Item Value Threshold Converged? Maximum Force 0.005476 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.061340 0.001800 NO RMS Displacement 0.018107 0.001200 NO Predicted change in Energy=-1.188064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541861 0.528503 1.828788 2 6 0 -0.696137 0.916614 1.310391 3 6 0 1.560918 0.103102 0.999626 4 6 0 -0.941775 0.891320 -0.049910 5 6 0 0.592545 -1.557418 0.101406 6 6 0 -0.622733 -1.166959 -0.424116 7 1 0 0.638221 0.405751 2.919514 8 1 0 -1.529521 1.082688 2.011787 9 1 0 2.459694 -0.363649 1.426096 10 1 0 -1.965932 1.026056 -0.424996 11 1 0 1.458927 -1.705506 -0.560421 12 1 0 0.629196 -2.113565 1.049435 13 1 0 -1.555285 -1.420058 0.101393 14 1 0 -0.724397 -0.996965 -1.506473 15 1 0 -0.150527 1.124731 -0.778829 16 1 0 1.698692 0.538384 -0.002151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397141 0.000000 3 C 1.380925 2.419230 0.000000 4 C 2.421222 1.382533 2.826002 0.000000 5 C 2.708779 3.040260 2.121761 2.893675 0.000000 6 C 3.050647 2.712044 2.899729 2.116207 1.380410 7 H 1.101833 2.151922 2.151496 3.398477 3.434800 8 H 2.152029 1.101846 3.396302 2.152362 3.888815 9 H 2.153179 3.407599 1.098878 3.914529 2.581886 10 H 3.408243 2.153120 3.914085 1.098972 3.673859 11 H 3.397076 3.875532 2.390650 3.573163 1.100255 12 H 2.756001 3.317618 2.405036 3.564526 1.099728 13 H 3.343472 2.767643 3.582954 2.396196 2.152218 14 H 3.880003 3.405482 3.565577 2.394671 2.152607 15 H 2.763070 2.169296 2.671268 1.100853 2.919056 16 H 2.165801 2.756997 1.100913 2.664379 2.372061 6 7 8 9 10 6 C 0.000000 7 H 3.904265 0.000000 8 H 3.437558 2.445673 0.000000 9 H 3.683741 2.477909 4.283545 0.000000 10 H 2.571672 4.283939 2.476202 4.994395 0.000000 11 H 2.154512 4.152218 4.829193 2.597762 4.382856 12 H 2.152845 3.137551 3.975200 2.560235 4.331957 13 H 1.099942 4.010842 3.148652 4.357854 2.535584 14 H 1.100332 4.838770 4.165494 4.374870 2.608374 15 H 2.366568 3.849259 3.113026 3.726959 1.852196 16 H 2.911231 3.110999 3.843641 1.852748 3.721034 11 12 13 14 15 11 H 0.000000 12 H 1.856502 0.000000 13 H 3.099186 2.480261 0.000000 14 H 2.482729 3.100270 1.858660 0.000000 15 H 3.263171 3.799615 3.037118 2.315251 0.000000 16 H 2.324693 3.046718 3.799288 3.239081 2.089652 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 1.278459 0.658228 -0.285269 2 6 0 1.229574 -0.738053 -0.289030 3 6 0 0.431921 1.399649 0.515119 4 6 0 0.334875 -1.424683 0.510627 5 6 0 -1.429062 0.736368 -0.258621 6 6 0 -1.480457 -0.643024 -0.245621 7 1 0 1.884981 1.163574 -1.053900 8 1 0 1.797344 -1.280515 -1.061970 9 1 0 0.357651 2.487579 0.379386 10 1 0 0.185977 -2.503847 0.365800 11 1 0 -1.957278 1.316398 0.512815 12 1 0 -1.247213 1.271600 -1.201945 13 1 0 -1.348188 -1.206516 -1.180957 14 1 0 -2.045431 -1.164600 0.541457 15 1 0 0.055425 -1.051537 1.507897 16 1 0 0.124870 1.036960 1.508188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3816536 3.8593549 2.4568626 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 142.2302361388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999125 0.001333 -0.000028 0.041795 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) = 0.111673015412 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000306165 0.000046009 0.000726891 2 6 -0.000632464 0.000322984 -0.000878100 3 6 0.000871220 0.000077780 -0.000509603 4 6 -0.000200703 0.000245867 0.000529971 5 6 0.002720852 -0.001191757 0.000992902 6 6 -0.002302117 0.000371592 -0.000798494 7 1 0.000002637 -0.000042006 0.000026013 8 1 0.000014675 0.000021088 -0.000059278 9 1 -0.000121010 -0.000118140 -0.000027067 10 1 0.000000511 0.000079194 0.000007736 11 1 0.000018703 0.000235337 -0.000116717 12 1 -0.000010845 0.000010214 0.000102175 13 1 -0.000061286 0.000025802 -0.000125671 14 1 -0.000129469 0.000152045 0.000027560 15 1 0.000008623 0.000043610 0.000159516 16 1 0.000126839 -0.000279619 -0.000057833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720852 RMS 0.000637357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002846838 RMS 0.000356435 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 9 10 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09887 -0.00219 0.00968 0.01360 0.01411 Eigenvalues --- 0.01625 0.01881 0.02189 0.02343 0.02659 Eigenvalues --- 0.03263 0.03497 0.03709 0.04032 0.04257 Eigenvalues --- 0.04951 0.05187 0.05465 0.05647 0.06542 Eigenvalues --- 0.06735 0.07295 0.07703 0.09923 0.10278 Eigenvalues --- 0.10720 0.14514 0.15966 0.35642 0.38487 Eigenvalues --- 0.38656 0.38745 0.38852 0.39777 0.39947 Eigenvalues --- 0.41108 0.41582 0.42444 0.44404 0.49149 Eigenvalues --- 0.51128 0.72048 Eigenvectors required to have negative eigenvalues: R6 R9 D43 D39 R2 1 0.58591 0.58006 -0.17147 0.16976 -0.16710 D13 R12 D7 D10 D16 1 0.16127 -0.15849 -0.15051 -0.14222 0.14170 RFO step: Lambda0=4.709685080D-07 Lambda=-2.25008760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08169245 RMS(Int)= 0.00364467 Iteration 2 RMS(Cart)= 0.00452467 RMS(Int)= 0.00116561 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00116560 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 0.00085 0.00000 0.00361 0.00419 2.64441 R2 2.60957 0.00108 0.00000 0.01349 0.01393 2.62350 R3 2.08216 0.00003 0.00000 0.00009 0.00009 2.08226 R4 2.61261 -0.00055 0.00000 -0.00609 -0.00591 2.60670 R5 2.08219 -0.00005 0.00000 -0.00027 -0.00027 2.08192 R6 4.00955 -0.00010 0.00000 -0.00487 -0.00526 4.00429 R7 2.07658 -0.00006 0.00000 -0.00096 -0.00096 2.07562 R8 2.08042 -0.00004 0.00000 -0.00225 -0.00225 2.07817 R9 3.99905 0.00038 0.00000 0.02530 0.02531 4.02436 R10 2.07676 0.00001 0.00000 -0.00017 -0.00017 2.07658 R11 2.08031 -0.00009 0.00000 0.00018 0.00018 2.08049 R12 2.60860 0.00285 0.00000 0.04246 0.04184 2.65044 R13 2.07918 0.00005 0.00000 -0.00181 -0.00181 2.07737 R14 2.07819 0.00008 0.00000 -0.00189 -0.00189 2.07629 R15 2.07859 -0.00001 0.00000 -0.00297 -0.00297 2.07562 R16 2.07933 0.00001 0.00000 -0.00117 -0.00117 2.07815 A1 2.11377 0.00012 0.00000 0.01026 0.00994 2.12370 A2 2.06660 -0.00003 0.00000 -0.00095 -0.00101 2.06560 A3 2.08924 -0.00009 0.00000 -0.00799 -0.00777 2.08147 A4 2.11464 0.00020 0.00000 0.00213 0.00146 2.11610 A5 2.06676 -0.00006 0.00000 -0.00132 -0.00110 2.06566 A6 2.08829 -0.00013 0.00000 0.00034 0.00062 2.08891 A7 1.72994 -0.00002 0.00000 0.03265 0.03038 1.76033 A8 2.09600 0.00014 0.00000 -0.00793 -0.00764 2.08837 A9 2.11405 0.00001 0.00000 0.00954 0.00993 2.12397 A10 1.77743 -0.00018 0.00000 -0.02127 -0.01931 1.75813 A11 1.55213 -0.00002 0.00000 -0.02255 -0.02292 1.52920 A12 2.00284 -0.00006 0.00000 0.00232 0.00186 2.00471 A13 1.73655 0.00007 0.00000 -0.02293 -0.02546 1.71109 A14 2.09342 0.00000 0.00000 0.00621 0.00674 2.10016 A15 2.11754 -0.00009 0.00000 -0.01145 -0.01140 2.10614 A16 1.77153 0.00004 0.00000 0.01580 0.01746 1.78899 A17 1.55157 0.00000 0.00000 0.01135 0.01142 1.56299 A18 2.00186 0.00004 0.00000 0.00386 0.00357 2.00543 A19 1.91941 -0.00029 0.00000 -0.00065 -0.00624 1.91317 A20 1.57139 -0.00004 0.00000 0.02586 0.02816 1.59956 A21 1.58642 0.00021 0.00000 -0.02522 -0.02298 1.56345 A22 2.09707 0.00014 0.00000 -0.01591 -0.01570 2.08137 A23 2.09505 -0.00013 0.00000 -0.00323 -0.00285 2.09221 A24 2.00891 0.00006 0.00000 0.02091 0.02086 2.02977 A25 1.91827 0.00000 0.00000 -0.00119 -0.00638 1.91189 A26 1.58230 -0.00006 0.00000 0.03354 0.03558 1.61788 A27 1.58054 -0.00005 0.00000 -0.04581 -0.04360 1.53694 A28 2.09374 0.00006 0.00000 0.00270 0.00294 2.09667 A29 2.09384 0.00007 0.00000 0.00888 0.00879 2.10263 A30 2.01216 -0.00010 0.00000 -0.00650 -0.00628 2.00588 D1 -0.00299 -0.00003 0.00000 0.02361 0.02398 0.02099 D2 2.96213 0.00000 0.00000 0.03108 0.03051 2.99264 D3 -2.96774 -0.00008 0.00000 0.01598 0.01716 -2.95059 D4 -0.00262 -0.00004 0.00000 0.02344 0.02368 0.02106 D5 -1.04270 -0.00017 0.00000 0.01062 0.01276 -1.02994 D6 -2.95317 0.00001 0.00000 0.01753 0.01884 -2.93432 D7 0.60300 -0.00019 0.00000 0.00600 0.00660 0.60960 D8 1.91979 -0.00011 0.00000 0.01909 0.02034 1.94013 D9 0.00933 0.00007 0.00000 0.02600 0.02643 0.03575 D10 -2.71769 -0.00014 0.00000 0.01447 0.01418 -2.70351 D11 1.04510 -0.00001 0.00000 0.00256 0.00100 1.04609 D12 2.95184 0.00008 0.00000 0.00878 0.00761 2.95945 D13 -0.60478 -0.00004 0.00000 0.00584 0.00542 -0.59937 D14 -1.91788 -0.00006 0.00000 -0.00483 -0.00545 -1.92333 D15 -0.01113 0.00004 0.00000 0.00138 0.00117 -0.00997 D16 2.71543 -0.00008 0.00000 -0.00156 -0.00103 2.71440 D17 0.91976 -0.00023 0.00000 -0.15960 -0.15931 0.76045 D18 3.05468 -0.00017 0.00000 -0.16594 -0.16571 2.88897 D19 -1.21952 -0.00011 0.00000 -0.14477 -0.14494 -1.36446 D20 3.07591 -0.00015 0.00000 -0.16349 -0.16334 2.91257 D21 -1.07235 -0.00009 0.00000 -0.16983 -0.16975 -1.24210 D22 0.93663 -0.00003 0.00000 -0.14866 -0.14897 0.78766 D23 -1.19863 -0.00023 0.00000 -0.16779 -0.16732 -1.36594 D24 0.93630 -0.00017 0.00000 -0.17413 -0.17372 0.76258 D25 2.94528 -0.00011 0.00000 -0.15296 -0.15295 2.79233 D26 -0.89233 0.00004 0.00000 -0.14189 -0.14164 -1.03397 D27 1.24342 0.00008 0.00000 -0.12461 -0.12426 1.11916 D28 -3.02743 -0.00002 0.00000 -0.13136 -0.13170 3.12406 D29 -3.04608 0.00000 0.00000 -0.14573 -0.14547 3.09163 D30 -0.91034 0.00004 0.00000 -0.12845 -0.12809 -1.03842 D31 1.10200 -0.00006 0.00000 -0.13521 -0.13553 0.96647 D32 1.23003 -0.00004 0.00000 -0.15328 -0.15323 1.07680 D33 -2.91741 0.00000 0.00000 -0.13601 -0.13585 -3.05326 D34 -0.90507 -0.00010 0.00000 -0.14276 -0.14329 -1.04836 D35 -0.01600 -0.00012 0.00000 0.17447 0.17431 0.15831 D36 -1.81158 -0.00008 0.00000 0.13169 0.13218 -1.67940 D37 1.77743 -0.00015 0.00000 0.12046 0.11964 1.89708 D38 -1.80028 0.00006 0.00000 0.15027 0.15097 -1.64931 D39 2.68732 0.00010 0.00000 0.10749 0.10884 2.79616 D40 -0.00686 0.00003 0.00000 0.09626 0.09631 0.08945 D41 1.78623 -0.00012 0.00000 0.14054 0.13988 1.92612 D42 -0.00935 -0.00008 0.00000 0.09776 0.09776 0.08840 D43 -2.70353 -0.00015 0.00000 0.08653 0.08522 -2.61830 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.285702 0.001800 NO RMS Displacement 0.081561 0.001200 NO Predicted change in Energy=-8.995332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507352 0.526489 1.833894 2 6 0 -0.710051 0.940875 1.282149 3 6 0 1.555142 0.083273 1.038241 4 6 0 -0.928398 0.902722 -0.079330 5 6 0 0.640470 -1.551489 0.047790 6 6 0 -0.649252 -1.188786 -0.367198 7 1 0 0.571046 0.401934 2.926860 8 1 0 -1.550791 1.145675 1.964035 9 1 0 2.416917 -0.415000 1.502442 10 1 0 -1.936740 1.066102 -0.484415 11 1 0 1.450659 -1.596440 -0.693845 12 1 0 0.773082 -2.162578 0.951218 13 1 0 -1.519723 -1.442901 0.252580 14 1 0 -0.868939 -1.033445 -1.433487 15 1 0 -0.107372 1.100756 -0.785580 16 1 0 1.750343 0.515840 0.046186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399360 0.000000 3 C 1.388296 2.434352 0.000000 4 C 2.421437 1.379404 2.844017 0.000000 5 C 2.743333 3.091832 2.118977 2.915589 0.000000 6 C 3.020713 2.694346 2.907361 2.129601 1.402552 7 H 1.101883 2.153310 2.153340 3.396513 3.479903 8 H 2.153203 1.101706 3.410662 2.149823 3.968414 9 H 2.154692 3.415385 1.098369 3.928043 2.561910 10 H 3.411646 2.154344 3.934167 1.098881 3.711743 11 H 3.433092 3.874428 2.415052 3.504762 1.099295 12 H 2.842677 3.455521 2.379714 3.654194 1.098725 13 H 3.238532 2.719921 3.521544 2.441676 2.172594 14 H 3.873416 3.361229 3.637674 2.363476 2.177353 15 H 2.751239 2.159696 2.669372 1.100950 2.878919 16 H 2.177393 2.786000 1.099723 2.709444 2.346416 6 7 8 9 10 6 C 0.000000 7 H 3.856207 0.000000 8 H 3.420107 2.445890 0.000000 9 H 3.673648 2.470544 4.288529 0.000000 10 H 2.599209 4.285663 2.479959 5.009549 0.000000 11 H 2.163910 4.228088 4.857183 2.674534 4.313637 12 H 2.170144 3.243564 4.167821 2.461721 4.452926 13 H 1.098371 3.863484 3.103348 4.256274 2.648048 14 H 1.099712 4.811080 4.093488 4.449607 2.539494 15 H 2.389704 3.838075 3.105779 3.728886 1.854316 16 H 2.972321 3.114803 3.869409 1.852421 3.765488 11 12 13 14 15 11 H 0.000000 12 H 1.867044 0.000000 13 H 3.121293 2.502596 0.000000 14 H 2.498914 3.107731 1.853104 0.000000 15 H 3.116207 3.800134 3.089127 2.356816 0.000000 16 H 2.258137 2.991328 3.817407 3.383837 2.117798 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 1.136053 0.866903 -0.302254 2 6 0 1.354221 -0.514870 -0.265978 3 6 0 0.163962 1.472382 0.482476 4 6 0 0.592491 -1.338646 0.536466 5 6 0 -1.576022 0.468840 -0.192374 6 6 0 -1.311573 -0.903333 -0.312206 7 1 0 1.639122 1.455648 -1.086120 8 1 0 2.036167 -0.956600 -1.010008 9 1 0 -0.115504 2.517291 0.291482 10 1 0 0.656331 -2.430501 0.430085 11 1 0 -2.156937 0.830859 0.667818 12 1 0 -1.585396 1.104677 -1.088376 13 1 0 -1.032489 -1.328069 -1.285926 14 1 0 -1.750079 -1.619849 0.397501 15 1 0 0.227060 -0.988710 1.514267 16 1 0 -0.073069 1.107600 1.492496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3458347 3.8405231 2.4370137 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 141.9675836535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995568 -0.000313 0.000098 -0.094041 Ang= -10.79 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) = 0.112690619213 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.003013512 -0.000850607 -0.004578912 2 6 0.004005316 -0.001111715 0.004373603 3 6 -0.007058490 -0.000149642 0.002288473 4 6 0.001133054 -0.001518069 -0.002368991 5 6 -0.020936758 0.008157912 -0.004676384 6 6 0.018004297 -0.002603106 0.004449639 7 1 -0.000148060 0.000020818 -0.000181854 8 1 -0.000120343 -0.000448300 0.000258204 9 1 0.000681332 0.000675406 0.000282886 10 1 0.000180827 -0.000583541 0.000215404 11 1 -0.000288194 -0.001295857 0.000379324 12 1 -0.000260505 -0.000008582 -0.000526378 13 1 0.000796912 -0.000557839 0.000614117 14 1 0.001608608 -0.000542021 -0.000035626 15 1 -0.000366520 -0.000799819 -0.000773676 16 1 -0.000244989 0.001614963 0.000280171 ------------------------------------------------------------------- Cartesian Forces: Max 0.020936758 RMS 0.004612692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022016558 RMS 0.002646368 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 8 9 12 13 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10038 0.00119 0.00939 0.01040 0.01402 Eigenvalues --- 0.01609 0.01854 0.02210 0.02316 0.02663 Eigenvalues --- 0.03259 0.03494 0.03657 0.04002 0.04407 Eigenvalues --- 0.04976 0.05211 0.05570 0.05663 0.06612 Eigenvalues --- 0.06781 0.07351 0.07642 0.09938 0.10318 Eigenvalues --- 0.10845 0.14875 0.15994 0.37363 0.38493 Eigenvalues --- 0.38658 0.38749 0.38856 0.39798 0.40092 Eigenvalues --- 0.41162 0.41601 0.42443 0.44765 0.50184 Eigenvalues --- 0.51738 0.72791 Eigenvectors required to have negative eigenvalues: R9 R6 D43 R2 D39 1 0.58331 0.58323 -0.17646 -0.17174 0.16505 D13 R12 D7 D10 D16 1 0.16081 -0.15449 -0.15265 -0.14361 0.13877 RFO step: Lambda0=2.388786339D-05 Lambda=-1.73617372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03033604 RMS(Int)= 0.00056603 Iteration 2 RMS(Cart)= 0.00064560 RMS(Int)= 0.00016534 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64441 -0.00538 0.00000 -0.00426 -0.00423 2.64018 R2 2.62350 -0.00788 0.00000 -0.01426 -0.01421 2.60929 R3 2.08226 -0.00019 0.00000 0.00036 0.00036 2.08262 R4 2.60670 0.00226 0.00000 0.00372 0.00369 2.61039 R5 2.08192 0.00017 0.00000 0.00016 0.00016 2.08209 R6 4.00429 -0.00009 0.00000 -0.00699 -0.00701 3.99727 R7 2.07562 0.00035 0.00000 0.00223 0.00223 2.07784 R8 2.07817 0.00034 0.00000 0.00204 0.00204 2.08022 R9 4.02436 -0.00250 0.00000 -0.01476 -0.01475 4.00961 R10 2.07658 -0.00033 0.00000 -0.00062 -0.00062 2.07596 R11 2.08049 0.00008 0.00000 -0.00063 -0.00063 2.07987 R12 2.65044 -0.02202 0.00000 -0.04424 -0.04427 2.60617 R13 2.07737 -0.00042 0.00000 0.00253 0.00253 2.07990 R14 2.07629 -0.00046 0.00000 0.00200 0.00200 2.07829 R15 2.07562 -0.00016 0.00000 0.00214 0.00214 2.07776 R16 2.07815 -0.00036 0.00000 0.00127 0.00127 2.07943 A1 2.12370 -0.00113 0.00000 -0.00555 -0.00554 2.11817 A2 2.06560 0.00032 0.00000 -0.00167 -0.00176 2.06384 A3 2.08147 0.00074 0.00000 0.00525 0.00521 2.08668 A4 2.11610 -0.00140 0.00000 -0.00292 -0.00299 2.11311 A5 2.06566 0.00048 0.00000 0.00076 0.00074 2.06640 A6 2.08891 0.00083 0.00000 0.00021 0.00019 2.08910 A7 1.76033 -0.00010 0.00000 -0.01025 -0.01044 1.74989 A8 2.08837 -0.00093 0.00000 -0.00153 -0.00158 2.08679 A9 2.12397 0.00024 0.00000 -0.00126 -0.00118 2.12280 A10 1.75813 0.00106 0.00000 0.00980 0.01007 1.76819 A11 1.52920 0.00037 0.00000 0.02044 0.02031 1.54951 A12 2.00471 0.00024 0.00000 -0.00449 -0.00469 2.00002 A13 1.71109 -0.00027 0.00000 0.01216 0.01171 1.72280 A14 2.10016 -0.00009 0.00000 -0.00341 -0.00336 2.09680 A15 2.10614 0.00062 0.00000 0.00784 0.00792 2.11406 A16 1.78899 -0.00011 0.00000 -0.00833 -0.00804 1.78096 A17 1.56299 -0.00049 0.00000 -0.01069 -0.01069 1.55230 A18 2.00543 -0.00016 0.00000 -0.00179 -0.00189 2.00354 A19 1.91317 0.00218 0.00000 0.01153 0.01079 1.92396 A20 1.59956 -0.00007 0.00000 -0.01094 -0.01069 1.58887 A21 1.56345 -0.00112 0.00000 0.00625 0.00642 1.56987 A22 2.08137 -0.00103 0.00000 0.00558 0.00560 2.08697 A23 2.09221 0.00066 0.00000 0.00698 0.00700 2.09920 A24 2.02977 -0.00008 0.00000 -0.01695 -0.01696 2.01281 A25 1.91189 0.00012 0.00000 0.00159 0.00094 1.91282 A26 1.61788 0.00049 0.00000 -0.00937 -0.00911 1.60876 A27 1.53694 0.00023 0.00000 0.01727 0.01758 1.55452 A28 2.09667 -0.00047 0.00000 -0.00129 -0.00121 2.09546 A29 2.10263 -0.00073 0.00000 -0.00642 -0.00648 2.09615 A30 2.00588 0.00093 0.00000 0.00422 0.00423 2.01010 D1 0.02099 0.00025 0.00000 -0.00663 -0.00651 0.01448 D2 2.99264 -0.00028 0.00000 -0.01971 -0.01977 2.97287 D3 -2.95059 0.00069 0.00000 0.00628 0.00649 -2.94410 D4 0.02106 0.00017 0.00000 -0.00680 -0.00676 0.01429 D5 -1.02994 0.00086 0.00000 -0.00348 -0.00308 -1.03302 D6 -2.93432 0.00001 0.00000 -0.00796 -0.00774 -2.94206 D7 0.60960 0.00129 0.00000 0.01424 0.01437 0.62397 D8 1.94013 0.00037 0.00000 -0.01717 -0.01693 1.92320 D9 0.03575 -0.00048 0.00000 -0.02164 -0.02159 0.01416 D10 -2.70351 0.00080 0.00000 0.00055 0.00052 -2.70299 D11 1.04609 -0.00039 0.00000 -0.00260 -0.00287 1.04322 D12 2.95945 -0.00073 0.00000 -0.00576 -0.00598 2.95347 D13 -0.59937 0.00024 0.00000 0.00117 0.00108 -0.59828 D14 -1.92333 0.00018 0.00000 0.01060 0.01051 -1.91282 D15 -0.00997 -0.00016 0.00000 0.00744 0.00740 -0.00257 D16 2.71440 0.00081 0.00000 0.01437 0.01447 2.72886 D17 0.76045 0.00159 0.00000 0.05978 0.05993 0.82038 D18 2.88897 0.00100 0.00000 0.06404 0.06408 2.95305 D19 -1.36446 0.00089 0.00000 0.04719 0.04719 -1.31727 D20 2.91257 0.00092 0.00000 0.05799 0.05805 2.97062 D21 -1.24210 0.00033 0.00000 0.06224 0.06220 -1.17990 D22 0.78766 0.00022 0.00000 0.04540 0.04532 0.83297 D23 -1.36594 0.00128 0.00000 0.05770 0.05789 -1.30805 D24 0.76258 0.00069 0.00000 0.06196 0.06204 0.82462 D25 2.79233 0.00057 0.00000 0.04511 0.04515 2.83749 D26 -1.03397 -0.00029 0.00000 0.05207 0.05202 -0.98194 D27 1.11916 -0.00055 0.00000 0.04684 0.04684 1.16600 D28 3.12406 0.00038 0.00000 0.05184 0.05176 -3.10737 D29 3.09163 -0.00006 0.00000 0.05399 0.05401 -3.13754 D30 -1.03842 -0.00032 0.00000 0.04876 0.04882 -0.98961 D31 0.96647 0.00061 0.00000 0.05376 0.05374 1.02021 D32 1.07680 0.00024 0.00000 0.05922 0.05916 1.13596 D33 -3.05326 -0.00003 0.00000 0.05399 0.05397 -2.99929 D34 -1.04836 0.00091 0.00000 0.05899 0.05889 -0.98947 D35 0.15831 0.00046 0.00000 -0.06330 -0.06333 0.09498 D36 -1.67940 0.00001 0.00000 -0.05183 -0.05179 -1.73120 D37 1.89708 0.00050 0.00000 -0.04365 -0.04380 1.85328 D38 -1.64931 -0.00038 0.00000 -0.06005 -0.05995 -1.70927 D39 2.79616 -0.00084 0.00000 -0.04857 -0.04842 2.74774 D40 0.08945 -0.00035 0.00000 -0.04040 -0.04042 0.04903 D41 1.92612 0.00080 0.00000 -0.04459 -0.04463 1.88149 D42 0.08840 0.00035 0.00000 -0.03312 -0.03309 0.05532 D43 -2.61830 0.00084 0.00000 -0.02494 -0.02509 -2.64339 Item Value Threshold Converged? Maximum Force 0.022017 0.000450 NO RMS Force 0.002646 0.000300 NO Maximum Displacement 0.110826 0.001800 NO RMS Displacement 0.030408 0.001200 NO Predicted change in Energy=-9.264151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522509 0.528755 1.830869 2 6 0 -0.701375 0.935115 1.293348 3 6 0 1.552672 0.091143 1.022284 4 6 0 -0.929771 0.897060 -0.068466 5 6 0 0.612996 -1.545938 0.067652 6 6 0 -0.637280 -1.180449 -0.385352 7 1 0 0.594590 0.396579 2.922610 8 1 0 -1.540761 1.120272 1.982619 9 1 0 2.427966 -0.396630 1.474992 10 1 0 -1.944186 1.048334 -0.462036 11 1 0 1.445653 -1.632933 -0.646847 12 1 0 0.717712 -2.140703 0.986789 13 1 0 -1.532024 -1.438233 0.199364 14 1 0 -0.810293 -1.022517 -1.460514 15 1 0 -0.120970 1.099727 -0.786887 16 1 0 1.736306 0.533446 0.031116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397121 0.000000 3 C 1.380779 2.422084 0.000000 4 C 2.419140 1.381358 2.828738 0.000000 5 C 2.724238 3.063580 2.115265 2.892559 0.000000 6 C 3.029542 2.701435 2.897288 2.121794 1.379125 7 H 1.102073 2.150358 2.149989 3.394215 3.453186 8 H 2.151744 1.101793 3.398629 2.151763 3.926123 9 H 2.147965 3.405776 1.099548 3.915392 2.568196 10 H 3.407632 2.153780 3.917580 1.098553 3.681032 11 H 3.415284 3.868973 2.402059 3.518242 1.100634 12 H 2.806525 3.401241 2.383182 3.613277 1.099783 13 H 3.279017 2.742181 3.539991 2.426528 2.151757 14 H 3.875049 3.380523 3.603904 2.374204 2.152908 15 H 2.755490 2.165951 2.662972 1.100618 2.875498 16 H 2.170815 2.774320 1.100803 2.692600 2.363683 6 7 8 9 10 6 C 0.000000 7 H 3.866152 0.000000 8 H 3.422994 2.442752 0.000000 9 H 3.670284 2.466991 4.278957 0.000000 10 H 2.584832 4.280887 2.478763 4.995569 0.000000 11 H 2.147494 4.193357 4.838687 2.644916 4.326009 12 H 2.154266 3.193800 4.089785 2.491004 4.399404 13 H 1.099506 3.912172 3.118657 4.288786 2.605829 14 H 1.100385 4.816565 4.120715 4.415342 2.563415 15 H 2.372132 3.842761 3.112297 3.721862 1.852643 16 H 2.957160 3.111749 3.859002 1.851544 3.748910 11 12 13 14 15 11 H 0.000000 12 H 1.859165 0.000000 13 H 3.101700 2.484918 0.000000 14 H 2.474662 3.094258 1.857125 0.000000 15 H 3.152991 3.788100 3.066758 2.330849 0.000000 16 H 2.288517 3.016939 3.820708 3.336337 2.106959 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 1.217985 0.753898 -0.294573 2 6 0 1.292999 -0.641043 -0.273101 3 6 0 0.312879 1.437092 0.493194 4 6 0 0.450244 -1.388109 0.526779 5 6 0 -1.501495 0.613197 -0.216447 6 6 0 -1.405742 -0.760742 -0.287920 7 1 0 1.772107 1.294050 -1.079269 8 1 0 1.913312 -1.144160 -1.032069 9 1 0 0.144686 2.509886 0.320477 10 1 0 0.397145 -2.478586 0.404877 11 1 0 -2.059005 1.076536 0.611740 12 1 0 -1.420524 1.222829 -1.128213 13 1 0 -1.195922 -1.248893 -1.250520 14 1 0 -1.922803 -1.389250 0.452670 15 1 0 0.121170 -1.016934 1.509276 16 1 0 0.048608 1.088767 1.503441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3836196 3.8582067 2.4549444 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 142.2274722325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998676 0.000118 -0.000018 0.051435 Ang= 5.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111838036165 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660245 -0.000073623 0.000888443 2 6 -0.000491418 -0.000273702 -0.000042575 3 6 0.002129040 0.000036673 -0.000071450 4 6 0.000041562 0.000327746 0.000157680 5 6 0.003207052 -0.001541020 0.001152002 6 6 -0.003783202 0.000989284 -0.002064266 7 1 0.000114125 0.000190977 0.000053333 8 1 -0.000038310 0.000121750 0.000000064 9 1 0.000247007 0.000122889 -0.000323527 10 1 -0.000146186 -0.000194797 0.000046750 11 1 0.000322726 -0.000407558 0.000364750 12 1 -0.000116165 0.000169793 0.000152141 13 1 -0.000169542 0.000226776 0.000023542 14 1 -0.000001705 0.000148528 -0.000161146 15 1 -0.000015054 -0.000011479 -0.000264623 16 1 -0.000639685 0.000167764 0.000088882 ------------------------------------------------------------------- Cartesian Forces: Max 0.003783202 RMS 0.000926303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391001 RMS 0.000530310 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 8 9 10 12 13 16 17 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 --- -0.09924 -0.00235 0.00976 0.01183 0.01421 Eigenvalues --- 0.01640 0.01765 0.02299 0.02436 0.02712 Eigenvalues --- 0.03291 0.03505 0.03668 0.04033 0.04415 Eigenvalues --- 0.05054 0.05171 0.05520 0.05782 0.06620 Eigenvalues --- 0.06778 0.07399 0.07809 0.09915 0.10285 Eigenvalues --- 0.10922 0.14994 0.15986 0.38344 0.38545 Eigenvalues --- 0.38657 0.38755 0.38857 0.39818 0.40199 Eigenvalues --- 0.41170 0.41616 0.42447 0.45275 0.50943 Eigenvalues --- 0.51967 0.73270 Eigenvectors required to have negative eigenvalues: R6 R9 D43 D39 R2 1 -0.58544 -0.58208 0.17275 -0.17137 0.16646 D13 D7 R12 D10 D16 1 -0.16302 0.15412 0.14629 0.14230 -0.13884 RFO step: Lambda0=6.822434240D-07 Lambda=-2.61958807D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08227779 RMS(Int)= 0.00366041 Iteration 2 RMS(Cart)= 0.00449735 RMS(Int)= 0.00115525 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00115524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64018 0.00089 0.00000 0.00218 0.00291 2.64308 R2 2.60929 0.00141 0.00000 0.01334 0.01352 2.62281 R3 2.08262 0.00004 0.00000 -0.00030 -0.00030 2.08231 R4 2.61039 0.00038 0.00000 -0.00016 0.00042 2.61081 R5 2.08209 0.00005 0.00000 0.00083 0.00083 2.08291 R6 3.99727 0.00074 0.00000 -0.02858 -0.02877 3.96850 R7 2.07784 0.00001 0.00000 -0.00037 -0.00037 2.07748 R8 2.08022 -0.00012 0.00000 0.00032 0.00032 2.08054 R9 4.00961 -0.00015 0.00000 0.05184 0.05155 4.06116 R10 2.07596 0.00009 0.00000 -0.00053 -0.00053 2.07543 R11 2.07987 0.00016 0.00000 -0.00026 -0.00026 2.07961 R12 2.60617 0.00439 0.00000 0.03417 0.03343 2.63960 R13 2.07990 0.00004 0.00000 0.00015 0.00015 2.08005 R14 2.07829 0.00002 0.00000 0.00074 0.00074 2.07903 R15 2.07776 0.00010 0.00000 -0.00194 -0.00194 2.07583 R16 2.07943 0.00018 0.00000 -0.00173 -0.00173 2.07770 A1 2.11817 0.00018 0.00000 0.00110 0.00028 2.11845 A2 2.06384 -0.00004 0.00000 -0.00030 -0.00006 2.06378 A3 2.08668 -0.00011 0.00000 -0.00287 -0.00251 2.08416 A4 2.11311 0.00031 0.00000 0.00777 0.00749 2.12060 A5 2.06640 -0.00009 0.00000 -0.00365 -0.00369 2.06271 A6 2.08910 -0.00019 0.00000 -0.00340 -0.00322 2.08588 A7 1.74989 -0.00026 0.00000 -0.01485 -0.01732 1.73257 A8 2.08679 0.00024 0.00000 0.00467 0.00522 2.09201 A9 2.12280 -0.00027 0.00000 -0.01319 -0.01320 2.10959 A10 1.76819 0.00013 0.00000 0.01156 0.01318 1.78138 A11 1.54951 0.00003 0.00000 0.02181 0.02198 1.57149 A12 2.00002 0.00007 0.00000 0.00124 0.00084 2.00086 A13 1.72280 0.00011 0.00000 0.01120 0.00910 1.73190 A14 2.09680 0.00006 0.00000 -0.00206 -0.00184 2.09496 A15 2.11406 0.00001 0.00000 0.00228 0.00242 2.11648 A16 1.78096 -0.00031 0.00000 -0.01078 -0.00911 1.77184 A17 1.55230 0.00008 0.00000 -0.01486 -0.01497 1.53734 A18 2.00354 -0.00003 0.00000 0.00520 0.00497 2.00852 A19 1.92396 -0.00021 0.00000 -0.00150 -0.00690 1.91706 A20 1.58887 -0.00001 0.00000 -0.01180 -0.00959 1.57928 A21 1.56987 0.00008 0.00000 0.03554 0.03787 1.60774 A22 2.08697 0.00022 0.00000 0.01072 0.01119 2.09816 A23 2.09920 0.00000 0.00000 -0.00607 -0.00593 2.09327 A24 2.01281 -0.00016 0.00000 -0.01523 -0.01551 1.99730 A25 1.91282 -0.00022 0.00000 0.00959 0.00403 1.91686 A26 1.60876 -0.00016 0.00000 -0.05041 -0.04816 1.56060 A27 1.55452 0.00016 0.00000 0.02112 0.02341 1.57793 A28 2.09546 0.00000 0.00000 0.00565 0.00591 2.10137 A29 2.09615 0.00015 0.00000 -0.00024 -0.00019 2.09596 A30 2.01010 -0.00005 0.00000 0.00277 0.00275 2.01285 D1 0.01448 -0.00003 0.00000 -0.04558 -0.04575 -0.03127 D2 2.97287 0.00018 0.00000 -0.04150 -0.04243 2.93044 D3 -2.94410 -0.00023 0.00000 -0.03232 -0.03167 -2.97577 D4 0.01429 -0.00001 0.00000 -0.02824 -0.02835 -0.01405 D5 -1.03302 -0.00005 0.00000 -0.01521 -0.01364 -1.04667 D6 -2.94206 -0.00013 0.00000 -0.02120 -0.02011 -2.96217 D7 0.62397 -0.00024 0.00000 -0.00160 -0.00130 0.62267 D8 1.92320 0.00015 0.00000 -0.02837 -0.02763 1.89557 D9 0.01416 0.00007 0.00000 -0.03436 -0.03409 -0.01993 D10 -2.70299 -0.00004 0.00000 -0.01475 -0.01528 -2.71827 D11 1.04322 0.00036 0.00000 -0.00402 -0.00585 1.03737 D12 2.95347 0.00009 0.00000 -0.01036 -0.01149 2.94198 D13 -0.59828 0.00020 0.00000 0.00623 0.00580 -0.59249 D14 -1.91282 0.00013 0.00000 -0.00815 -0.00919 -1.92200 D15 -0.00257 -0.00015 0.00000 -0.01449 -0.01483 -0.01740 D16 2.72886 -0.00004 0.00000 0.00210 0.00246 2.73132 D17 0.82038 -0.00005 0.00000 0.14728 0.14696 0.96734 D18 2.95305 0.00014 0.00000 0.15337 0.15326 3.10631 D19 -1.31727 -0.00003 0.00000 0.13874 0.13836 -1.17891 D20 2.97062 0.00016 0.00000 0.15102 0.15083 3.12146 D21 -1.17990 0.00034 0.00000 0.15711 0.15713 -1.02276 D22 0.83297 0.00018 0.00000 0.14248 0.14223 0.97521 D23 -1.30805 0.00025 0.00000 0.15768 0.15774 -1.15032 D24 0.82462 0.00043 0.00000 0.16377 0.16403 0.98865 D25 2.83749 0.00027 0.00000 0.14914 0.14914 2.98662 D26 -0.98194 0.00022 0.00000 0.14826 0.14819 -0.83375 D27 1.16600 0.00009 0.00000 0.13445 0.13469 1.30069 D28 -3.10737 0.00004 0.00000 0.13796 0.13768 -2.96969 D29 -3.13754 0.00022 0.00000 0.14998 0.14992 -2.98763 D30 -0.98961 0.00008 0.00000 0.13617 0.13642 -0.85319 D31 1.02021 0.00003 0.00000 0.13968 0.13941 1.15962 D32 1.13596 0.00025 0.00000 0.14888 0.14872 1.28468 D33 -2.99929 0.00012 0.00000 0.13507 0.13522 -2.86406 D34 -0.98947 0.00007 0.00000 0.13858 0.13821 -0.85125 D35 0.09498 -0.00023 0.00000 -0.17597 -0.17606 -0.08109 D36 -1.73120 0.00012 0.00000 -0.12167 -0.12100 -1.85220 D37 1.85328 -0.00011 0.00000 -0.14340 -0.14412 1.70916 D38 -1.70927 -0.00019 0.00000 -0.16560 -0.16500 -1.87427 D39 2.74774 0.00016 0.00000 -0.11130 -0.10995 2.63780 D40 0.04903 -0.00007 0.00000 -0.13304 -0.13307 -0.08403 D41 1.88149 -0.00028 0.00000 -0.13515 -0.13592 1.74557 D42 0.05532 0.00007 0.00000 -0.08085 -0.08086 -0.02554 D43 -2.64339 -0.00015 0.00000 -0.10259 -0.10398 -2.74737 Item Value Threshold Converged? Maximum Force 0.004391 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.301805 0.001800 NO RMS Displacement 0.082227 0.001200 NO Predicted change in Energy=-1.330199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549721 0.535874 1.818938 2 6 0 -0.698377 0.918965 1.317201 3 6 0 1.562389 0.095470 0.978161 4 6 0 -0.965063 0.910389 -0.038371 5 6 0 0.598606 -1.566075 0.129304 6 6 0 -0.610813 -1.169675 -0.446250 7 1 0 0.657326 0.409187 2.908241 8 1 0 -1.524512 1.064587 2.032190 9 1 0 2.469102 -0.357530 1.403887 10 1 0 -1.996205 1.031600 -0.396499 11 1 0 1.476089 -1.762547 -0.505517 12 1 0 0.599472 -2.107285 1.087151 13 1 0 -1.564728 -1.415849 0.039656 14 1 0 -0.669654 -0.975890 -1.526907 15 1 0 -0.183996 1.149952 -0.775663 16 1 0 1.694387 0.531853 -0.023981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398660 0.000000 3 C 1.387934 2.429848 0.000000 4 C 2.425785 1.381583 2.843492 0.000000 5 C 2.697303 3.044453 2.100040 2.933607 0.000000 6 C 3.063791 2.734931 2.890043 2.149075 1.396814 7 H 1.101912 2.151561 2.154708 3.400864 3.409927 8 H 2.151152 1.102231 3.402811 2.150345 3.879303 9 H 2.157420 3.416121 1.099354 3.934617 2.565911 10 H 3.411106 2.152629 3.928056 1.098272 3.709101 11 H 3.397644 3.903986 2.379280 3.649936 1.100715 12 H 2.743041 3.300837 2.406495 3.580632 1.100173 13 H 3.383188 2.798936 3.597741 2.403553 2.170397 14 H 3.868719 3.417638 3.522101 2.420961 2.167911 15 H 2.765392 2.167493 2.690296 1.100480 2.967868 16 H 2.169477 2.770189 1.100973 2.686293 2.371821 6 7 8 9 10 6 C 0.000000 7 H 3.918367 0.000000 8 H 3.459688 2.440785 0.000000 9 H 3.683539 2.476584 4.285572 0.000000 10 H 2.601423 4.283682 2.474291 5.010992 0.000000 11 H 2.170292 4.128019 4.841100 2.570208 4.458247 12 H 2.166846 3.106823 3.932579 2.580209 4.334900 13 H 1.098482 4.061658 3.181882 4.387819 2.523175 14 H 1.099470 4.832169 4.190645 4.338630 2.658491 15 H 2.381461 3.850677 3.112605 3.749916 1.855229 16 H 2.896111 3.112631 3.856547 1.852024 3.742858 11 12 13 14 15 11 H 0.000000 12 H 1.850377 0.000000 13 H 3.108694 2.501818 0.000000 14 H 2.503254 3.118339 1.857106 0.000000 15 H 3.363259 3.833210 3.025641 2.306390 0.000000 16 H 2.354528 3.065698 3.797292 3.181315 2.115513 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 1.177776 0.824336 -0.273732 2 6 0 1.321734 -0.566664 -0.299147 3 6 0 0.224165 1.437672 0.526771 4 6 0 0.546810 -1.387305 0.497605 5 6 0 -1.506530 0.559870 -0.275928 6 6 0 -1.399305 -0.831904 -0.225368 7 1 0 1.704493 1.417181 -1.038789 8 1 0 1.945295 -1.011114 -1.091957 9 1 0 0.015339 2.510162 0.405377 10 1 0 0.542132 -2.472469 0.328497 11 1 0 -2.129217 1.094490 0.457567 12 1 0 -1.378471 1.085950 -1.233646 13 1 0 -1.211282 -1.408563 -1.141214 14 1 0 -1.872218 -1.391784 0.594218 15 1 0 0.224019 -1.070134 1.500732 16 1 0 -0.027996 1.030244 1.518012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423701 3.8445992 2.4386892 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 141.9712806156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.001773 -0.001037 -0.024065 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112133632456 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852788 -0.002452603 -0.003334036 2 6 0.002328261 -0.001029991 0.000074156 3 6 -0.004784815 0.002178751 0.002104196 4 6 0.001671796 -0.002995673 0.000196274 5 6 -0.011486012 0.003899377 -0.005412408 6 6 0.012737855 -0.000879881 0.006836281 7 1 0.000226104 0.000407578 -0.000133456 8 1 0.000199300 0.000481111 -0.000005440 9 1 -0.000595438 -0.000297871 -0.000000200 10 1 0.000061976 0.000118848 -0.000263014 11 1 -0.000878138 0.001393143 -0.000759115 12 1 -0.001218274 0.000273366 -0.000323615 13 1 0.000702397 -0.000200018 0.000673685 14 1 0.000608870 -0.000566755 0.000413352 15 1 -0.000222007 -0.000021331 0.000097871 16 1 -0.000204662 -0.000308052 -0.000164533 ------------------------------------------------------------------- Cartesian Forces: Max 0.012737855 RMS 0.003104008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016324244 RMS 0.001974021 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 10 11 12 13 14 15 18 19 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 --- -0.09895 -0.00125 0.00187 0.01013 0.01277 Eigenvalues --- 0.01641 0.01855 0.02308 0.02354 0.02742 Eigenvalues --- 0.03273 0.03521 0.03710 0.04031 0.04509 Eigenvalues --- 0.05087 0.05267 0.05492 0.05758 0.06620 Eigenvalues --- 0.06789 0.07339 0.07815 0.09932 0.10265 Eigenvalues --- 0.10730 0.14680 0.15990 0.38481 0.38656 Eigenvalues --- 0.38739 0.38853 0.39237 0.39848 0.40382 Eigenvalues --- 0.41194 0.41614 0.42440 0.45878 0.51512 Eigenvalues --- 0.53245 0.73679 Eigenvectors required to have negative eigenvalues: R6 R9 D43 D39 D13 1 0.58749 0.57517 -0.17622 0.17035 0.16454 R2 D7 R12 D10 D16 1 -0.16411 -0.15534 -0.15419 -0.14282 0.13992 RFO step: Lambda0=2.064611187D-06 Lambda=-1.38709042D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.03986272 RMS(Int)= 0.00163642 Iteration 2 RMS(Cart)= 0.00132332 RMS(Int)= 0.00097876 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00097876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64308 -0.00411 0.00000 0.00158 0.00194 2.64502 R2 2.62281 -0.00573 0.00000 -0.01098 -0.01057 2.61224 R3 2.08231 -0.00016 0.00000 -0.00072 -0.00072 2.08159 R4 2.61081 -0.00153 0.00000 0.01835 0.01833 2.62914 R5 2.08291 -0.00009 0.00000 -0.00244 -0.00244 2.08047 R6 3.96850 -0.00144 0.00000 0.18527 0.18499 4.15349 R7 2.07748 -0.00037 0.00000 -0.00380 -0.00380 2.07368 R8 2.08054 0.00000 0.00000 -0.00127 -0.00127 2.07926 R9 4.06116 -0.00279 0.00000 -0.16549 -0.16545 3.89571 R10 2.07543 0.00004 0.00000 0.00429 0.00429 2.07972 R11 2.07961 -0.00023 0.00000 0.00440 0.00440 2.08401 R12 2.63960 -0.01632 0.00000 0.00269 0.00235 2.64195 R13 2.08005 -0.00051 0.00000 -0.00632 -0.00632 2.07373 R14 2.07903 -0.00042 0.00000 -0.00500 -0.00500 2.07403 R15 2.07583 -0.00027 0.00000 0.00673 0.00673 2.08256 R16 2.07770 -0.00054 0.00000 0.00424 0.00424 2.08194 A1 2.11845 -0.00106 0.00000 -0.00185 -0.00167 2.11678 A2 2.06378 0.00055 0.00000 0.00523 0.00402 2.06779 A3 2.08416 0.00052 0.00000 0.00862 0.00751 2.09167 A4 2.12060 -0.00102 0.00000 -0.00620 -0.00579 2.11481 A5 2.06271 0.00044 0.00000 0.00685 0.00666 2.06937 A6 2.08588 0.00056 0.00000 0.00126 0.00097 2.08685 A7 1.73257 0.00050 0.00000 -0.04509 -0.04469 1.68787 A8 2.09201 -0.00062 0.00000 0.02524 0.02380 2.11581 A9 2.10959 0.00058 0.00000 0.00386 0.00151 2.11111 A10 1.78138 -0.00012 0.00000 -0.00737 -0.00671 1.77467 A11 1.57149 -0.00070 0.00000 -0.04132 -0.04176 1.52973 A12 2.00086 0.00019 0.00000 0.01045 0.00925 2.01011 A13 1.73190 -0.00023 0.00000 0.03307 0.03291 1.76481 A14 2.09496 -0.00016 0.00000 -0.01191 -0.01290 2.08206 A15 2.11648 0.00031 0.00000 -0.01058 -0.01387 2.10262 A16 1.77184 0.00042 0.00000 -0.00101 -0.00072 1.77113 A17 1.53734 -0.00021 0.00000 0.07107 0.07134 1.60868 A18 2.00852 -0.00012 0.00000 -0.01631 -0.01795 1.99057 A19 1.91706 0.00049 0.00000 -0.00917 -0.01034 1.90672 A20 1.57928 0.00006 0.00000 -0.05363 -0.05247 1.52681 A21 1.60774 -0.00017 0.00000 -0.05086 -0.05058 1.55716 A22 2.09816 -0.00106 0.00000 0.02068 0.01870 2.11686 A23 2.09327 -0.00002 0.00000 -0.00409 -0.00591 2.08736 A24 1.99730 0.00097 0.00000 0.03673 0.03330 2.03060 A25 1.91686 0.00092 0.00000 0.00672 0.00612 1.92298 A26 1.56060 0.00014 0.00000 0.04536 0.04627 1.60688 A27 1.57793 -0.00043 0.00000 0.06615 0.06654 1.64447 A28 2.10137 -0.00020 0.00000 -0.02092 -0.02259 2.07878 A29 2.09596 -0.00060 0.00000 -0.01089 -0.01297 2.08299 A30 2.01285 0.00058 0.00000 -0.01570 -0.01964 1.99321 D1 -0.03127 0.00037 0.00000 0.07376 0.07406 0.04279 D2 2.93044 0.00023 0.00000 0.08611 0.08632 3.01676 D3 -2.97577 0.00023 0.00000 0.00316 0.00353 -2.97224 D4 -0.01405 0.00010 0.00000 0.01551 0.01578 0.00173 D5 -1.04667 0.00033 0.00000 -0.00613 -0.00598 -1.05265 D6 -2.96217 0.00038 0.00000 0.02339 0.02385 -2.93832 D7 0.62267 -0.00006 0.00000 -0.08210 -0.08217 0.54050 D8 1.89557 0.00047 0.00000 0.06488 0.06510 1.96068 D9 -0.01993 0.00051 0.00000 0.09440 0.09493 0.07500 D10 -2.71827 0.00007 0.00000 -0.01109 -0.01108 -2.72936 D11 1.03737 -0.00054 0.00000 0.01642 0.01636 1.05374 D12 2.94198 -0.00025 0.00000 0.03287 0.03242 2.97439 D13 -0.59249 -0.00020 0.00000 -0.08624 -0.08566 -0.67814 D14 -1.92200 -0.00039 0.00000 0.00336 0.00342 -1.91858 D15 -0.01740 -0.00009 0.00000 0.01981 0.01948 0.00208 D16 2.73132 -0.00005 0.00000 -0.09931 -0.09860 2.63273 D17 0.96734 0.00100 0.00000 -0.02665 -0.02603 0.94131 D18 3.10631 0.00000 0.00000 -0.02956 -0.02941 3.07689 D19 -1.17891 0.00097 0.00000 0.00349 0.00442 -1.17449 D20 3.12146 0.00048 0.00000 -0.01836 -0.01815 3.10331 D21 -1.02276 -0.00053 0.00000 -0.02128 -0.02153 -1.04429 D22 0.97521 0.00044 0.00000 0.01177 0.01230 0.98751 D23 -1.15032 0.00049 0.00000 -0.01815 -0.01849 -1.16881 D24 0.98865 -0.00051 0.00000 -0.02107 -0.02187 0.96678 D25 2.98662 0.00046 0.00000 0.01198 0.01195 2.99858 D26 -0.83375 -0.00058 0.00000 -0.04447 -0.04496 -0.87871 D27 1.30069 -0.00054 0.00000 -0.04665 -0.04785 1.25284 D28 -2.96969 0.00004 0.00000 -0.06274 -0.06301 -3.03269 D29 -2.98763 -0.00047 0.00000 -0.04299 -0.04270 -3.03033 D30 -0.85319 -0.00043 0.00000 -0.04517 -0.04559 -0.89878 D31 1.15962 0.00015 0.00000 -0.06126 -0.06075 1.09887 D32 1.28468 -0.00032 0.00000 -0.04115 -0.04033 1.24435 D33 -2.86406 -0.00028 0.00000 -0.04333 -0.04322 -2.90728 D34 -0.85125 0.00030 0.00000 -0.05942 -0.05838 -0.90963 D35 -0.08109 0.00057 0.00000 0.04608 0.04613 -0.03495 D36 -1.85220 -0.00013 0.00000 -0.00529 -0.00477 -1.85697 D37 1.70916 0.00035 0.00000 0.12843 0.12781 1.83697 D38 -1.87427 0.00069 0.00000 0.10957 0.11018 -1.76410 D39 2.63780 0.00000 0.00000 0.05820 0.05928 2.69708 D40 -0.08403 0.00048 0.00000 0.19193 0.19185 0.10782 D41 1.74557 0.00069 0.00000 -0.02683 -0.02700 1.71857 D42 -0.02554 -0.00001 0.00000 -0.07820 -0.07790 -0.10344 D43 -2.74737 0.00047 0.00000 0.05552 0.05468 -2.69269 Item Value Threshold Converged? Maximum Force 0.016324 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.144918 0.001800 NO RMS Displacement 0.039750 0.001200 NO Predicted change in Energy=-6.398929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553327 0.518204 1.841263 2 6 0 -0.686855 0.898205 1.315271 3 6 0 1.594905 0.133743 1.017756 4 6 0 -0.932433 0.854511 -0.053468 5 6 0 0.571627 -1.576487 0.090980 6 6 0 -0.647030 -1.149320 -0.444716 7 1 0 0.650835 0.413783 2.933488 8 1 0 -1.520185 1.080848 2.011164 9 1 0 2.496633 -0.340892 1.424905 10 1 0 -1.958550 1.005532 -0.421527 11 1 0 1.459295 -1.702721 -0.541739 12 1 0 0.586981 -2.091559 1.060017 13 1 0 -1.583370 -1.423621 0.067653 14 1 0 -0.746341 -1.033849 -1.535852 15 1 0 -0.149327 1.149276 -0.771832 16 1 0 1.704234 0.557371 0.008180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399686 0.000000 3 C 1.382338 2.424737 0.000000 4 C 2.431170 1.391281 2.838039 0.000000 5 C 2.729754 3.034265 2.197931 2.862309 0.000000 6 C 3.073629 2.700278 2.968392 2.061521 1.398058 7 H 1.101530 2.154695 2.154001 3.409235 3.470923 8 H 2.155200 1.100938 3.404065 2.158561 3.888986 9 H 2.165142 3.417891 1.097343 3.920850 2.647961 10 H 3.415733 2.155271 3.931742 1.100541 3.651203 11 H 3.381122 3.849580 2.413093 3.535281 1.097371 12 H 2.724398 3.259832 2.443291 3.496827 1.097529 13 H 3.388488 2.784092 3.664630 2.372399 2.160538 14 H 3.937374 3.444600 3.655902 2.407903 2.162886 15 H 2.778532 2.169786 2.697458 1.102809 2.948559 16 H 2.164790 2.746263 1.100299 2.654073 2.417230 6 7 8 9 10 6 C 0.000000 7 H 3.942082 0.000000 8 H 3.430364 2.451324 0.000000 9 H 3.745886 2.500465 4.301148 0.000000 10 H 2.522699 4.291292 2.473018 5.007077 0.000000 11 H 2.179971 4.148542 4.810704 2.607362 4.362425 12 H 2.162133 3.129011 3.925430 2.616248 4.273953 13 H 1.102041 4.071946 3.170740 4.434056 2.506161 14 H 1.101714 4.901300 4.201440 4.445577 2.621115 15 H 2.374501 3.861425 3.103063 3.747980 1.848422 16 H 2.940468 3.112506 3.831821 1.855231 3.715034 11 12 13 14 15 11 H 0.000000 12 H 1.864873 0.000000 13 H 3.115616 2.478175 0.000000 14 H 2.510076 3.104035 1.850342 0.000000 15 H 3.282452 3.794843 3.062843 2.388762 0.000000 16 H 2.338893 3.061282 3.838776 3.304744 2.096296 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 1.419995 0.271396 -0.301760 2 6 0 0.959070 -1.050171 -0.290471 3 6 0 0.863409 1.232767 0.520942 4 6 0 -0.110191 -1.433037 0.513120 5 6 0 -1.180394 1.101403 -0.276874 6 6 0 -1.611871 -0.227291 -0.222411 7 1 0 2.156503 0.564230 -1.066725 8 1 0 1.349725 -1.750423 -1.044859 9 1 0 1.087516 2.298151 0.383486 10 1 0 -0.549687 -2.433698 0.383844 11 1 0 -1.474888 1.828146 0.490811 12 1 0 -0.819994 1.515783 -1.227122 13 1 0 -1.675921 -0.808809 -1.156343 14 1 0 -2.340920 -0.527122 0.547240 15 1 0 -0.220718 -1.021589 1.530313 16 1 0 0.448270 0.964922 1.504088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3635655 3.8133780 2.4389382 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 141.9174187249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977552 0.007259 -0.001453 0.210565 Ang= 24.33 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) = 0.112920548314 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.000319157 0.003613138 -0.003649875 2 6 0.002952910 -0.001733020 -0.003366421 3 6 -0.007378789 -0.004864048 -0.001769685 4 6 0.001503005 0.000754706 0.004020519 5 6 -0.010412283 0.012588088 -0.002031886 6 6 0.012073287 -0.006110580 0.005264364 7 1 -0.000351860 -0.001134828 -0.000061165 8 1 -0.000207009 -0.001016864 0.000004295 9 1 -0.000497260 0.000713822 0.000823311 10 1 0.000142582 -0.000619991 0.000235764 11 1 -0.001339821 -0.000982850 -0.000928278 12 1 0.000615452 -0.000864816 -0.000480456 13 1 0.000935133 0.000299439 0.000478202 14 1 0.001147708 0.002546195 0.000954639 15 1 0.000073853 -0.002408206 0.000261809 16 1 0.000423937 -0.000780186 0.000244863 ------------------------------------------------------------------- Cartesian Forces: Max 0.012588088 RMS 0.003701293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016243909 RMS 0.002177910 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 10 12 13 15 18 19 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 --- -0.09802 0.00076 0.00960 0.01146 0.01310 Eigenvalues --- 0.01670 0.01848 0.02326 0.02387 0.02728 Eigenvalues --- 0.03286 0.03498 0.03702 0.04047 0.04502 Eigenvalues --- 0.05080 0.05163 0.05508 0.05750 0.06586 Eigenvalues --- 0.06808 0.07412 0.07789 0.09957 0.10361 Eigenvalues --- 0.10661 0.14914 0.15976 0.38483 0.38656 Eigenvalues --- 0.38740 0.38855 0.39419 0.39897 0.40447 Eigenvalues --- 0.41200 0.41618 0.42442 0.46293 0.51510 Eigenvalues --- 0.53649 0.74336 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D39 D13 1 0.58258 0.57121 -0.17923 0.16970 0.16818 R2 R12 D7 D10 D16 1 -0.16644 -0.16034 -0.15401 -0.14539 0.14515 RFO step: Lambda0=1.034579462D-05 Lambda=-2.24113220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02436446 RMS(Int)= 0.00070989 Iteration 2 RMS(Cart)= 0.00053850 RMS(Int)= 0.00044390 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00044390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64502 -0.00551 0.00000 -0.00379 -0.00361 2.64142 R2 2.61224 -0.00449 0.00000 -0.00233 -0.00208 2.61016 R3 2.08159 0.00002 0.00000 0.00053 0.00053 2.08212 R4 2.62914 -0.00561 0.00000 -0.01777 -0.01783 2.61131 R5 2.08047 -0.00001 0.00000 0.00161 0.00161 2.08208 R6 4.15349 -0.00586 0.00000 -0.12759 -0.12766 4.02582 R7 2.07368 -0.00041 0.00000 0.00215 0.00215 2.07582 R8 2.07926 -0.00048 0.00000 0.00064 0.00064 2.07990 R9 3.89571 -0.00295 0.00000 0.08963 0.08958 3.98529 R10 2.07972 -0.00030 0.00000 -0.00269 -0.00269 2.07703 R11 2.08401 -0.00076 0.00000 -0.00357 -0.00357 2.08043 R12 2.64195 -0.01624 0.00000 -0.02923 -0.02940 2.61254 R13 2.07373 -0.00044 0.00000 0.00444 0.00444 2.07817 R14 2.07403 -0.00001 0.00000 0.00365 0.00365 2.07768 R15 2.08256 -0.00065 0.00000 -0.00372 -0.00372 2.07884 R16 2.08194 -0.00078 0.00000 -0.00259 -0.00259 2.07935 A1 2.11678 -0.00110 0.00000 -0.00301 -0.00294 2.11384 A2 2.06779 0.00058 0.00000 -0.00030 -0.00080 2.06699 A3 2.09167 0.00040 0.00000 -0.00169 -0.00216 2.08951 A4 2.11481 -0.00086 0.00000 -0.00013 -0.00009 2.11472 A5 2.06937 0.00037 0.00000 -0.00282 -0.00283 2.06654 A6 2.08685 0.00042 0.00000 0.00167 0.00162 2.08847 A7 1.68787 0.00107 0.00000 0.03796 0.03819 1.72606 A8 2.11581 -0.00073 0.00000 -0.01642 -0.01698 2.09883 A9 2.11111 0.00043 0.00000 0.00465 0.00383 2.11494 A10 1.77467 0.00019 0.00000 0.00144 0.00163 1.77630 A11 1.52973 -0.00071 0.00000 0.01413 0.01385 1.54358 A12 2.01011 0.00013 0.00000 -0.00549 -0.00579 2.00432 A13 1.76481 0.00021 0.00000 -0.02270 -0.02268 1.74213 A14 2.08206 -0.00029 0.00000 0.01099 0.01053 2.09259 A15 2.10262 0.00067 0.00000 0.01454 0.01275 2.11537 A16 1.77113 -0.00004 0.00000 0.00130 0.00143 1.77256 A17 1.60868 -0.00171 0.00000 -0.05326 -0.05295 1.55573 A18 1.99057 0.00037 0.00000 0.01072 0.00985 2.00042 A19 1.90672 0.00021 0.00000 0.00823 0.00791 1.91463 A20 1.52681 0.00052 0.00000 0.03685 0.03735 1.56416 A21 1.55716 0.00036 0.00000 0.02574 0.02573 1.58288 A22 2.11686 -0.00081 0.00000 -0.01647 -0.01732 2.09954 A23 2.08736 0.00039 0.00000 0.00677 0.00607 2.09343 A24 2.03060 0.00006 0.00000 -0.01430 -0.01563 2.01497 A25 1.92298 0.00090 0.00000 -0.00080 -0.00100 1.92198 A26 1.60688 -0.00036 0.00000 -0.02226 -0.02182 1.58506 A27 1.64447 -0.00147 0.00000 -0.06012 -0.05993 1.58454 A28 2.07878 -0.00001 0.00000 0.01384 0.01308 2.09186 A29 2.08299 -0.00014 0.00000 0.01263 0.01153 2.09452 A30 1.99321 0.00066 0.00000 0.01721 0.01533 2.00854 D1 0.04279 -0.00062 0.00000 -0.03903 -0.03889 0.00390 D2 3.01676 -0.00104 0.00000 -0.04760 -0.04745 2.96931 D3 -2.97224 0.00040 0.00000 0.00647 0.00655 -2.96569 D4 0.00173 -0.00003 0.00000 -0.00210 -0.00200 -0.00027 D5 -1.05265 0.00069 0.00000 0.00739 0.00725 -1.04540 D6 -2.93832 -0.00003 0.00000 -0.01474 -0.01461 -2.95294 D7 0.54050 0.00056 0.00000 0.04746 0.04745 0.58795 D8 1.96068 -0.00033 0.00000 -0.03863 -0.03868 1.92200 D9 0.07500 -0.00105 0.00000 -0.06076 -0.06054 0.01446 D10 -2.72936 -0.00046 0.00000 0.00144 0.00152 -2.72784 D11 1.05374 -0.00070 0.00000 -0.01164 -0.01161 1.04213 D12 2.97439 -0.00073 0.00000 -0.02069 -0.02084 2.95355 D13 -0.67814 0.00102 0.00000 0.06209 0.06245 -0.61569 D14 -1.91858 -0.00027 0.00000 -0.00256 -0.00252 -1.92110 D15 0.00208 -0.00030 0.00000 -0.01161 -0.01176 -0.00968 D16 2.63273 0.00145 0.00000 0.07117 0.07153 2.70426 D17 0.94131 0.00039 0.00000 -0.01568 -0.01559 0.92572 D18 3.07689 -0.00024 0.00000 -0.01775 -0.01771 3.05919 D19 -1.17449 -0.00021 0.00000 -0.03488 -0.03458 -1.20907 D20 3.10331 0.00002 0.00000 -0.02022 -0.02016 3.08315 D21 -1.04429 -0.00061 0.00000 -0.02229 -0.02227 -1.06657 D22 0.98751 -0.00058 0.00000 -0.03942 -0.03914 0.94836 D23 -1.16881 0.00002 0.00000 -0.02280 -0.02303 -1.19183 D24 0.96678 -0.00061 0.00000 -0.02488 -0.02515 0.94163 D25 2.99858 -0.00059 0.00000 -0.04201 -0.04202 2.95656 D26 -0.87871 -0.00060 0.00000 -0.00676 -0.00681 -0.88552 D27 1.25284 -0.00054 0.00000 -0.00192 -0.00253 1.25031 D28 -3.03269 -0.00002 0.00000 0.00881 0.00867 -3.02403 D29 -3.03033 -0.00035 0.00000 -0.01072 -0.01040 -3.04073 D30 -0.89878 -0.00029 0.00000 -0.00588 -0.00612 -0.90490 D31 1.09887 0.00023 0.00000 0.00485 0.00508 1.10395 D32 1.24435 -0.00032 0.00000 -0.00905 -0.00847 1.23588 D33 -2.90728 -0.00025 0.00000 -0.00421 -0.00420 -2.91148 D34 -0.90963 0.00026 0.00000 0.00652 0.00700 -0.90263 D35 -0.03495 0.00004 0.00000 0.01148 0.01158 -0.02337 D36 -1.85697 -0.00009 0.00000 0.03279 0.03298 -1.82398 D37 1.83697 -0.00129 0.00000 -0.05875 -0.05902 1.77795 D38 -1.76410 -0.00038 0.00000 -0.03283 -0.03248 -1.79657 D39 2.69708 -0.00052 0.00000 -0.01152 -0.01107 2.68600 D40 0.10782 -0.00171 0.00000 -0.10306 -0.10307 0.00475 D41 1.71857 0.00080 0.00000 0.05177 0.05177 1.77035 D42 -0.10344 0.00067 0.00000 0.07307 0.07318 -0.03026 D43 -2.69269 -0.00053 0.00000 -0.01847 -0.01883 -2.71152 Item Value Threshold Converged? Maximum Force 0.016244 0.000450 NO RMS Force 0.002178 0.000300 NO Maximum Displacement 0.074157 0.001800 NO RMS Displacement 0.024494 0.001200 NO Predicted change in Energy=-1.218803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543306 0.527964 1.829876 2 6 0 -0.695327 0.915650 1.310965 3 6 0 1.564277 0.106487 1.000546 4 6 0 -0.942064 0.886157 -0.048354 5 6 0 0.591002 -1.561718 0.101481 6 6 0 -0.622762 -1.163714 -0.427358 7 1 0 0.640314 0.406692 2.920686 8 1 0 -1.527734 1.084982 2.012651 9 1 0 2.464088 -0.360307 1.423746 10 1 0 -1.966623 1.022299 -0.422255 11 1 0 1.461403 -1.706460 -0.554904 12 1 0 0.621329 -2.109795 1.054113 13 1 0 -1.557464 -1.421525 0.092286 14 1 0 -0.722368 -0.994607 -1.510059 15 1 0 -0.152356 1.126765 -0.776700 16 1 0 1.694724 0.534158 -0.005180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397777 0.000000 3 C 1.381236 2.420106 0.000000 4 C 2.421234 1.381845 2.826627 0.000000 5 C 2.712268 3.042178 2.130374 2.892202 0.000000 6 C 3.052310 2.711233 2.904387 2.108926 1.382498 7 H 1.101809 2.152713 2.151922 3.398382 3.438747 8 H 2.152414 1.101789 3.397402 2.151809 3.891868 9 H 2.154848 3.409206 1.098478 3.914412 2.588479 10 H 3.408256 2.152120 3.915397 1.099117 3.673267 11 H 3.394515 3.874069 2.390980 3.571401 1.099723 12 H 2.750577 3.309513 2.409135 3.554625 1.099461 13 H 3.351561 2.773237 3.592356 2.392465 2.153054 14 H 3.882695 3.407050 3.569915 2.392096 2.154906 15 H 2.763467 2.167426 2.673276 1.100918 2.924334 16 H 2.166387 2.755017 1.100638 2.660530 2.371134 6 7 8 9 10 6 C 0.000000 7 H 3.907804 0.000000 8 H 3.439368 2.446433 0.000000 9 H 3.687912 2.480981 4.286061 0.000000 10 H 2.566056 4.283731 2.474939 4.995050 0.000000 11 H 2.157449 4.149617 4.829020 2.594718 4.383501 12 H 2.153506 3.133235 3.967855 2.567703 4.322866 13 H 1.100074 4.021498 3.157731 4.367133 2.530699 14 H 1.100346 4.842731 4.169268 4.377562 2.607565 15 H 2.364237 3.849350 3.110289 3.728153 1.851516 16 H 2.903747 3.112670 3.841782 1.853056 3.717216 11 12 13 14 15 11 H 0.000000 12 H 1.859392 0.000000 13 H 3.100581 2.479106 0.000000 14 H 2.487551 3.102281 1.856652 0.000000 15 H 3.268115 3.798130 3.036980 2.315804 0.000000 16 H 2.318837 3.043808 3.796172 3.231736 2.087614 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 1.294151 0.629201 -0.285849 2 6 0 1.212056 -0.766161 -0.288263 3 6 0 0.467843 1.391411 0.516687 4 6 0 0.298796 -1.430145 0.508340 5 6 0 -1.414431 0.768690 -0.262901 6 6 0 -1.494343 -0.611325 -0.241164 7 1 0 1.913691 1.119539 -1.053783 8 1 0 1.769930 -1.322663 -1.058342 9 1 0 0.416863 2.480459 0.382417 10 1 0 0.126647 -2.506120 0.364463 11 1 0 -1.922986 1.366030 0.507779 12 1 0 -1.210986 1.291821 -1.208289 13 1 0 -1.382452 -1.181130 -1.175491 14 1 0 -2.072362 -1.116722 0.547016 15 1 0 0.033643 -1.052977 1.508070 16 1 0 0.143575 1.031738 1.505064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3800621 3.8566997 2.4547755 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 142.2114871752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991053 -0.004554 0.002294 -0.133372 Ang= -15.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111686778473 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000333407 0.000276325 -0.000079443 2 6 0.000023920 -0.000115281 0.000511849 3 6 -0.000452138 -0.000211861 -0.000127814 4 6 -0.000304290 0.001008084 -0.000457349 5 6 0.000228611 0.000691294 0.000424621 6 6 -0.000387117 -0.001225765 -0.000117827 7 1 -0.000016137 -0.000050719 -0.000025306 8 1 -0.000025723 -0.000139936 0.000007221 9 1 -0.000061811 -0.000006519 0.000146623 10 1 -0.000052626 -0.000043617 -0.000027489 11 1 -0.000090223 -0.000115166 -0.000158558 12 1 0.000191466 -0.000275458 -0.000160297 13 1 -0.000008498 0.000115691 0.000101903 14 1 0.000182983 0.000223686 -0.000019655 15 1 0.000109990 -0.000171950 -0.000042355 16 1 0.000328187 0.000041192 0.000023877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225765 RMS 0.000320499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601266 RMS 0.000118523 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 9 10 12 13 14 15 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09806 0.00096 0.00981 0.01144 0.01304 Eigenvalues --- 0.01658 0.01879 0.02340 0.02413 0.02745 Eigenvalues --- 0.03262 0.03524 0.03711 0.04073 0.04541 Eigenvalues --- 0.05094 0.05261 0.05514 0.05804 0.06609 Eigenvalues --- 0.06805 0.07514 0.07829 0.09950 0.10302 Eigenvalues --- 0.10816 0.14910 0.16004 0.38485 0.38656 Eigenvalues --- 0.38740 0.38855 0.39452 0.39906 0.40486 Eigenvalues --- 0.41207 0.41628 0.42454 0.46368 0.51654 Eigenvalues --- 0.53901 0.74683 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D39 D13 1 -0.58458 -0.56730 0.18199 -0.17233 -0.17008 R2 R12 D7 D16 D10 1 0.16554 0.15654 0.15353 -0.14695 0.14662 RFO step: Lambda0=7.415036448D-07 Lambda=-1.03905176D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02341754 RMS(Int)= 0.00032553 Iteration 2 RMS(Cart)= 0.00040325 RMS(Int)= 0.00010521 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 0.00013 0.00000 -0.00080 -0.00071 2.64071 R2 2.61016 -0.00011 0.00000 0.00197 0.00203 2.61219 R3 2.08212 -0.00002 0.00000 0.00013 0.00013 2.08225 R4 2.61131 0.00052 0.00000 0.00178 0.00182 2.61312 R5 2.08208 0.00000 0.00000 0.00005 0.00005 2.08213 R6 4.02582 -0.00006 0.00000 -0.02583 -0.02588 3.99995 R7 2.07582 0.00001 0.00000 0.00114 0.00114 2.07697 R8 2.07990 0.00003 0.00000 0.00033 0.00033 2.08023 R9 3.98529 0.00060 0.00000 0.02662 0.02661 4.01190 R10 2.07703 0.00005 0.00000 -0.00052 -0.00052 2.07651 R11 2.08043 0.00007 0.00000 -0.00009 -0.00009 2.08034 R12 2.61254 0.00019 0.00000 0.00319 0.00310 2.61564 R13 2.07817 0.00004 0.00000 0.00120 0.00120 2.07938 R14 2.07768 0.00000 0.00000 0.00027 0.00027 2.07795 R15 2.07884 0.00003 0.00000 -0.00108 -0.00108 2.07776 R16 2.07935 0.00004 0.00000 -0.00018 -0.00018 2.07918 A1 2.11384 0.00010 0.00000 0.00258 0.00249 2.11633 A2 2.06699 -0.00004 0.00000 -0.00113 -0.00110 2.06589 A3 2.08951 -0.00006 0.00000 -0.00206 -0.00201 2.08750 A4 2.11472 -0.00001 0.00000 0.00002 -0.00010 2.11462 A5 2.06654 0.00000 0.00000 0.00020 0.00026 2.06680 A6 2.08847 0.00001 0.00000 -0.00028 -0.00022 2.08825 A7 1.72606 0.00002 0.00000 0.01212 0.01191 1.73798 A8 2.09883 -0.00006 0.00000 -0.00657 -0.00653 2.09230 A9 2.11494 0.00007 0.00000 0.00240 0.00224 2.11718 A10 1.77630 -0.00003 0.00000 -0.00422 -0.00407 1.77223 A11 1.54358 0.00014 0.00000 0.01027 0.01026 1.55384 A12 2.00432 -0.00005 0.00000 -0.00268 -0.00271 2.00161 A13 1.74213 -0.00021 0.00000 -0.01327 -0.01344 1.72869 A14 2.09259 0.00008 0.00000 0.00332 0.00337 2.09596 A15 2.11537 -0.00002 0.00000 0.00010 -0.00004 2.11533 A16 1.77256 0.00004 0.00000 0.00373 0.00383 1.77639 A17 1.55573 -0.00001 0.00000 -0.00456 -0.00453 1.55119 A18 2.00042 0.00001 0.00000 0.00253 0.00250 2.00292 A19 1.91463 0.00010 0.00000 0.00726 0.00680 1.92143 A20 1.56416 0.00008 0.00000 0.01600 0.01626 1.58042 A21 1.58288 0.00001 0.00000 0.00073 0.00092 1.58380 A22 2.09954 -0.00007 0.00000 -0.00817 -0.00827 2.09127 A23 2.09343 0.00004 0.00000 0.00170 0.00163 2.09507 A24 2.01497 -0.00005 0.00000 -0.00351 -0.00363 2.01134 A25 1.92198 -0.00005 0.00000 -0.00550 -0.00596 1.91602 A26 1.58506 0.00001 0.00000 0.00491 0.00513 1.59018 A27 1.58454 -0.00010 0.00000 -0.01620 -0.01607 1.56847 A28 2.09186 0.00003 0.00000 0.00360 0.00357 2.09544 A29 2.09452 -0.00004 0.00000 -0.00013 -0.00019 2.09433 A30 2.00854 0.00007 0.00000 0.00421 0.00417 2.01271 D1 0.00390 -0.00007 0.00000 -0.00197 -0.00196 0.00194 D2 2.96931 -0.00009 0.00000 -0.00238 -0.00240 2.96691 D3 -2.96569 0.00000 0.00000 0.00230 0.00235 -2.96334 D4 -0.00027 -0.00001 0.00000 0.00189 0.00191 0.00164 D5 -1.04540 -0.00004 0.00000 0.00408 0.00415 -1.04125 D6 -2.95294 0.00001 0.00000 0.00348 0.00356 -2.94937 D7 0.58795 0.00015 0.00000 0.02418 0.02419 0.61214 D8 1.92200 -0.00011 0.00000 -0.00015 -0.00011 1.92189 D9 0.01446 -0.00007 0.00000 -0.00075 -0.00070 0.01376 D10 -2.72784 0.00008 0.00000 0.01995 0.01993 -2.70791 D11 1.04213 0.00001 0.00000 0.00296 0.00291 1.04504 D12 2.95355 -0.00006 0.00000 -0.00012 -0.00017 2.95338 D13 -0.61569 0.00016 0.00000 0.01664 0.01665 -0.59905 D14 -1.92110 0.00002 0.00000 0.00333 0.00331 -1.91780 D15 -0.00968 -0.00004 0.00000 0.00025 0.00023 -0.00945 D16 2.70426 0.00018 0.00000 0.01701 0.01705 2.72130 D17 0.92572 -0.00001 0.00000 -0.04317 -0.04323 0.88249 D18 3.05919 -0.00003 0.00000 -0.04374 -0.04369 3.01550 D19 -1.20907 -0.00008 0.00000 -0.04709 -0.04708 -1.25615 D20 3.08315 -0.00008 0.00000 -0.04730 -0.04736 3.03579 D21 -1.06657 -0.00010 0.00000 -0.04787 -0.04782 -1.11439 D22 0.94836 -0.00015 0.00000 -0.05121 -0.05121 0.89715 D23 -1.19183 -0.00010 0.00000 -0.04809 -0.04820 -1.24003 D24 0.94163 -0.00013 0.00000 -0.04866 -0.04866 0.89297 D25 2.95656 -0.00017 0.00000 -0.05201 -0.05205 2.90451 D26 -0.88552 0.00000 0.00000 -0.04102 -0.04090 -0.92642 D27 1.25031 0.00002 0.00000 -0.03627 -0.03623 1.21408 D28 -3.02403 0.00009 0.00000 -0.03232 -0.03233 -3.05636 D29 -3.04073 -0.00003 0.00000 -0.04109 -0.04101 -3.08174 D30 -0.90490 0.00000 0.00000 -0.03635 -0.03634 -0.94124 D31 1.10395 0.00007 0.00000 -0.03239 -0.03244 1.07151 D32 1.23588 -0.00004 0.00000 -0.04298 -0.04287 1.19301 D33 -2.91148 -0.00001 0.00000 -0.03823 -0.03820 -2.94968 D34 -0.90263 0.00005 0.00000 -0.03428 -0.03430 -0.93693 D35 -0.02337 0.00009 0.00000 0.04912 0.04912 0.02575 D36 -1.82398 0.00009 0.00000 0.04480 0.04487 -1.77911 D37 1.77795 -0.00009 0.00000 0.02485 0.02480 1.80274 D38 -1.79657 -0.00004 0.00000 0.02813 0.02822 -1.76835 D39 2.68600 -0.00003 0.00000 0.02381 0.02397 2.70997 D40 0.00475 -0.00021 0.00000 0.00386 0.00390 0.00865 D41 1.77035 0.00018 0.00000 0.05577 0.05570 1.82604 D42 -0.03026 0.00019 0.00000 0.05145 0.05145 0.02118 D43 -2.71152 0.00001 0.00000 0.03150 0.03137 -2.68015 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.087949 0.001800 NO RMS Displacement 0.023407 0.001200 NO Predicted change in Energy=-5.410161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533481 0.528065 1.829219 2 6 0 -0.699660 0.923692 1.304267 3 6 0 1.558136 0.097736 1.007222 4 6 0 -0.939534 0.896513 -0.057304 5 6 0 0.604050 -1.554470 0.090559 6 6 0 -0.629140 -1.173908 -0.409689 7 1 0 0.622274 0.403639 2.920442 8 1 0 -1.534941 1.097445 2.001488 9 1 0 2.448007 -0.376827 1.444146 10 1 0 -1.959751 1.038703 -0.439911 11 1 0 1.456674 -1.680907 -0.593425 12 1 0 0.665130 -2.127607 1.026996 13 1 0 -1.547864 -1.426855 0.138827 14 1 0 -0.756827 -1.006618 -1.489627 15 1 0 -0.140517 1.117457 -0.781646 16 1 0 1.714226 0.536969 0.009977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397402 0.000000 3 C 1.382310 2.422412 0.000000 4 C 2.421672 1.382806 2.830126 0.000000 5 C 2.713830 3.051890 2.116680 2.900316 0.000000 6 C 3.043207 2.709712 2.899808 2.123007 1.384136 7 H 1.101877 2.151741 2.151703 3.398403 3.441332 8 H 2.152264 1.101818 3.399281 2.152559 3.906352 9 H 2.152329 3.408625 1.099083 3.918058 2.572784 10 H 3.409679 2.154812 3.918564 1.098840 3.684972 11 H 3.406031 3.877492 2.394981 3.559821 1.100358 12 H 2.777316 3.354095 2.397916 3.591093 1.099605 13 H 3.318303 2.757312 3.567313 2.409682 2.156235 14 H 3.877485 3.396352 3.579512 2.388899 2.156181 15 H 2.760122 2.168229 2.669326 1.100870 2.907631 16 H 2.168843 2.766150 1.100812 2.678850 2.369199 6 7 8 9 10 6 C 0.000000 7 H 3.891589 0.000000 8 H 3.434136 2.445285 0.000000 9 H 3.679793 2.474243 4.283455 0.000000 10 H 2.582070 4.285106 2.478779 4.998172 0.000000 11 H 2.154397 4.169990 4.837620 2.614395 4.369417 12 H 2.156093 3.161358 4.023792 2.533357 4.366616 13 H 1.099503 3.974619 3.137158 4.332829 2.565846 14 H 1.100253 4.831093 4.149750 4.390287 2.594661 15 H 2.372226 3.846666 3.112982 3.726592 1.852727 16 H 2.931652 3.111421 3.851926 1.852106 3.735270 11 12 13 14 15 11 H 0.000000 12 H 1.857915 0.000000 13 H 3.102900 2.485406 0.000000 14 H 2.481417 3.100318 1.858548 0.000000 15 H 3.227582 3.801406 3.049823 2.322234 0.000000 16 H 2.312877 3.038897 3.809782 3.276824 2.098500 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 1.239703 0.722622 -0.289469 2 6 0 1.270315 -0.674436 -0.284525 3 6 0 0.354192 1.423464 0.507695 4 6 0 0.413419 -1.406027 0.517134 5 6 0 -1.473034 0.662070 -0.241879 6 6 0 -1.438897 -0.721495 -0.262288 7 1 0 1.815794 1.256154 -1.062512 8 1 0 1.870301 -1.188504 -1.052480 9 1 0 0.220018 2.504023 0.358122 10 1 0 0.325783 -2.492974 0.381802 11 1 0 -2.028389 1.184089 0.551762 12 1 0 -1.343462 1.229698 -1.174692 13 1 0 -1.262322 -1.254163 -1.207800 14 1 0 -1.972946 -1.296340 0.509010 15 1 0 0.107198 -1.038704 1.508708 16 1 0 0.073839 1.059531 1.508067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723821 3.8561998 2.4524639 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 142.1682915892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999239 -0.000771 -0.000232 -0.039002 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) = 0.111672447157 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000200628 0.000055906 -0.000152737 2 6 0.000081510 -0.000058511 -0.001039814 3 6 -0.000083332 -0.000142493 -0.000023337 4 6 0.000425676 -0.000550162 0.000954409 5 6 -0.001012568 0.000244904 -0.000436403 6 6 0.001019365 0.000503668 0.000325281 7 1 -0.000012525 -0.000051462 -0.000005690 8 1 0.000023430 0.000016603 -0.000038599 9 1 0.000017589 0.000032212 -0.000059452 10 1 0.000060006 -0.000101347 0.000146470 11 1 0.000024149 0.000032844 0.000106530 12 1 -0.000097914 0.000153762 0.000105882 13 1 0.000085210 -0.000046500 -0.000040243 14 1 0.000025427 -0.000014027 0.000091816 15 1 -0.000116720 -0.000020706 0.000064849 16 1 -0.000238673 -0.000054694 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039814 RMS 0.000337151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245042 RMS 0.000211225 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 9 10 12 13 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09487 0.00155 0.01057 0.01171 0.01264 Eigenvalues --- 0.01673 0.01820 0.02285 0.02473 0.02743 Eigenvalues --- 0.03244 0.03528 0.03636 0.04014 0.04542 Eigenvalues --- 0.05091 0.05285 0.05483 0.05727 0.06603 Eigenvalues --- 0.06792 0.07589 0.07775 0.09942 0.10295 Eigenvalues --- 0.10819 0.14953 0.16004 0.38485 0.38657 Eigenvalues --- 0.38741 0.38854 0.39479 0.39917 0.40508 Eigenvalues --- 0.41207 0.41629 0.42456 0.46409 0.51648 Eigenvalues --- 0.54048 0.74928 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D39 D13 1 0.58310 0.56978 -0.18472 0.17621 0.16411 R2 R12 D7 D10 D16 1 -0.16366 -0.15515 -0.15450 -0.14181 0.14035 RFO step: Lambda0=2.755856131D-07 Lambda=-3.55838835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01187871 RMS(Int)= 0.00007806 Iteration 2 RMS(Cart)= 0.00009881 RMS(Int)= 0.00002508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64071 -0.00042 0.00000 0.00004 0.00006 2.64077 R2 2.61219 -0.00024 0.00000 -0.00087 -0.00086 2.61133 R3 2.08225 0.00000 0.00000 -0.00008 -0.00008 2.08217 R4 2.61312 -0.00118 0.00000 -0.00193 -0.00192 2.61120 R5 2.08213 -0.00004 0.00000 0.00005 0.00005 2.08218 R6 3.99995 -0.00032 0.00000 0.00438 0.00437 4.00432 R7 2.07697 -0.00002 0.00000 -0.00036 -0.00036 2.07660 R8 2.08023 -0.00006 0.00000 -0.00011 -0.00011 2.08013 R9 4.01190 -0.00061 0.00000 -0.00688 -0.00688 4.00502 R10 2.07651 -0.00012 0.00000 0.00006 0.00006 2.07657 R11 2.08034 -0.00013 0.00000 -0.00021 -0.00021 2.08013 R12 2.61564 -0.00125 0.00000 -0.00237 -0.00239 2.61324 R13 2.07938 -0.00005 0.00000 -0.00024 -0.00024 2.07914 R14 2.07795 0.00000 0.00000 0.00006 0.00006 2.07801 R15 2.07776 -0.00008 0.00000 0.00023 0.00023 2.07799 R16 2.07918 -0.00010 0.00000 -0.00006 -0.00006 2.07912 A1 2.11633 -0.00015 0.00000 -0.00127 -0.00129 2.11504 A2 2.06589 0.00008 0.00000 0.00052 0.00053 2.06641 A3 2.08750 0.00006 0.00000 0.00063 0.00064 2.08814 A4 2.11462 0.00002 0.00000 0.00057 0.00055 2.11517 A5 2.06680 0.00000 0.00000 -0.00050 -0.00049 2.06631 A6 2.08825 -0.00002 0.00000 -0.00010 -0.00009 2.08816 A7 1.73798 -0.00001 0.00000 -0.00398 -0.00403 1.73395 A8 2.09230 0.00002 0.00000 0.00184 0.00185 2.09415 A9 2.11718 -0.00004 0.00000 -0.00098 -0.00099 2.11618 A10 1.77223 0.00004 0.00000 0.00158 0.00162 1.77385 A11 1.55384 -0.00011 0.00000 -0.00250 -0.00250 1.55134 A12 2.00161 0.00005 0.00000 0.00110 0.00110 2.00271 A13 1.72869 0.00017 0.00000 0.00497 0.00492 1.73361 A14 2.09596 -0.00011 0.00000 -0.00179 -0.00177 2.09420 A15 2.11533 0.00006 0.00000 0.00089 0.00088 2.11621 A16 1.77639 -0.00008 0.00000 -0.00278 -0.00275 1.77364 A17 1.55119 -0.00007 0.00000 0.00007 0.00007 1.55127 A18 2.00292 0.00004 0.00000 -0.00002 -0.00003 2.00289 A19 1.92143 -0.00004 0.00000 -0.00230 -0.00241 1.91902 A20 1.58042 -0.00008 0.00000 -0.00639 -0.00633 1.57408 A21 1.58380 0.00002 0.00000 0.00197 0.00202 1.58582 A22 2.09127 0.00004 0.00000 0.00279 0.00279 2.09406 A23 2.09507 -0.00001 0.00000 -0.00050 -0.00050 2.09457 A24 2.01134 0.00002 0.00000 0.00064 0.00063 2.01197 A25 1.91602 0.00007 0.00000 0.00282 0.00270 1.91872 A26 1.59018 -0.00005 0.00000 -0.00443 -0.00437 1.58581 A27 1.56847 0.00003 0.00000 0.00539 0.00544 1.57390 A28 2.09544 -0.00003 0.00000 -0.00076 -0.00076 2.09468 A29 2.09433 -0.00001 0.00000 -0.00036 -0.00037 2.09396 A30 2.01271 0.00002 0.00000 -0.00053 -0.00053 2.01218 D1 0.00194 -0.00001 0.00000 -0.00229 -0.00229 -0.00035 D2 2.96691 -0.00003 0.00000 -0.00247 -0.00248 2.96443 D3 -2.96334 0.00002 0.00000 -0.00157 -0.00155 -2.96489 D4 0.00164 0.00000 0.00000 -0.00175 -0.00175 -0.00011 D5 -1.04125 0.00007 0.00000 -0.00159 -0.00156 -1.04281 D6 -2.94937 0.00002 0.00000 -0.00155 -0.00153 -2.95091 D7 0.61214 -0.00007 0.00000 -0.00726 -0.00726 0.60489 D8 1.92189 0.00004 0.00000 -0.00234 -0.00232 1.91956 D9 0.01376 -0.00001 0.00000 -0.00230 -0.00229 0.01147 D10 -2.70791 -0.00010 0.00000 -0.00801 -0.00802 -2.71593 D11 1.04504 -0.00002 0.00000 -0.00175 -0.00177 1.04327 D12 2.95338 -0.00004 0.00000 -0.00246 -0.00248 2.95091 D13 -0.59905 -0.00005 0.00000 -0.00509 -0.00509 -0.60414 D14 -1.91780 0.00000 0.00000 -0.00152 -0.00153 -1.91933 D15 -0.00945 -0.00003 0.00000 -0.00224 -0.00224 -0.01169 D16 2.72130 -0.00004 0.00000 -0.00486 -0.00485 2.71645 D17 0.88249 0.00002 0.00000 0.02188 0.02187 0.90436 D18 3.01550 0.00002 0.00000 0.02158 0.02159 3.03708 D19 -1.25615 0.00004 0.00000 0.02213 0.02212 -1.23402 D20 3.03579 0.00005 0.00000 0.02297 0.02296 3.05876 D21 -1.11439 0.00005 0.00000 0.02267 0.02268 -1.09171 D22 0.89715 0.00007 0.00000 0.02322 0.02322 0.92037 D23 -1.24003 0.00008 0.00000 0.02368 0.02367 -1.21636 D24 0.89297 0.00008 0.00000 0.02338 0.02338 0.91636 D25 2.90451 0.00010 0.00000 0.02393 0.02392 2.92844 D26 -0.92642 -0.00003 0.00000 0.02137 0.02139 -0.90503 D27 1.21408 -0.00007 0.00000 0.01931 0.01932 1.23340 D28 -3.05636 -0.00005 0.00000 0.01886 0.01886 -3.03750 D29 -3.08174 0.00005 0.00000 0.02244 0.02245 -3.05929 D30 -0.94124 0.00002 0.00000 0.02038 0.02038 -0.92086 D31 1.07151 0.00003 0.00000 0.01993 0.01992 1.09143 D32 1.19301 0.00003 0.00000 0.02266 0.02267 1.21568 D33 -2.94968 -0.00001 0.00000 0.02060 0.02060 -2.92908 D34 -0.93693 0.00001 0.00000 0.02015 0.02014 -0.91679 D35 0.02575 -0.00011 0.00000 -0.02538 -0.02538 0.00037 D36 -1.77911 -0.00009 0.00000 -0.02133 -0.02132 -1.80043 D37 1.80274 -0.00004 0.00000 -0.01692 -0.01694 1.78581 D38 -1.76835 -0.00001 0.00000 -0.01722 -0.01720 -1.78555 D39 2.70997 0.00002 0.00000 -0.01316 -0.01313 2.69684 D40 0.00865 0.00006 0.00000 -0.00876 -0.00875 -0.00011 D41 1.82604 -0.00012 0.00000 -0.02471 -0.02472 1.80132 D42 0.02118 -0.00009 0.00000 -0.02065 -0.02066 0.00053 D43 -2.68015 -0.00005 0.00000 -0.01625 -0.01628 -2.69642 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.043724 0.001800 NO RMS Displacement 0.011880 0.001200 NO Predicted change in Energy=-1.787522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538188 0.528735 1.828482 2 6 0 -0.697780 0.920521 1.307228 3 6 0 1.559746 0.100348 1.002387 4 6 0 -0.941866 0.893768 -0.052569 5 6 0 0.598521 -1.557194 0.097545 6 6 0 -0.624724 -1.169625 -0.418003 7 1 0 0.631394 0.405137 2.919390 8 1 0 -1.531457 1.090616 2.007306 9 1 0 2.454064 -0.370470 1.433764 10 1 0 -1.964846 1.030714 -0.429766 11 1 0 1.459400 -1.694645 -0.573654 12 1 0 0.644273 -2.119962 1.041155 13 1 0 -1.551997 -1.423622 0.115689 14 1 0 -0.736387 -0.998827 -1.499135 15 1 0 -0.147901 1.122529 -0.779863 16 1 0 1.705118 0.535004 0.001585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397433 0.000000 3 C 1.381857 2.421163 0.000000 4 C 2.421190 1.381789 2.828517 0.000000 5 C 2.711251 3.046769 2.118994 2.898713 0.000000 6 C 3.046882 2.711175 2.898663 2.119365 1.382870 7 H 1.101836 2.152066 2.151658 3.398006 3.437242 8 H 2.152004 1.101843 3.397944 2.151615 3.898062 9 H 2.152894 3.408341 1.098891 3.916609 2.576206 10 H 3.408350 2.152847 3.916553 1.098872 3.680512 11 H 3.400340 3.876885 2.390810 3.568962 1.100234 12 H 2.765273 3.334133 2.401951 3.576959 1.099637 13 H 3.333802 2.764862 3.576543 2.402263 2.154739 14 H 3.876987 3.400156 3.569037 2.390960 2.154795 15 H 2.761662 2.167746 2.671578 1.100759 2.916831 16 H 2.167792 2.761747 1.100756 2.671736 2.368767 6 7 8 9 10 6 C 0.000000 7 H 3.898192 0.000000 8 H 3.437000 2.445344 0.000000 9 H 3.680575 2.476041 4.283468 0.000000 10 H 2.576345 4.283534 2.476032 4.996282 0.000000 11 H 2.154866 4.158850 4.833659 2.602407 4.378784 12 H 2.154678 3.147072 3.996881 2.547589 4.347168 13 H 1.099626 3.996536 3.146431 4.346836 2.547887 14 H 1.100222 4.833767 4.158489 4.379008 2.602248 15 H 2.369023 3.847912 3.111841 3.728192 1.852643 16 H 2.917187 3.111806 3.847992 1.852550 3.728328 11 12 13 14 15 11 H 0.000000 12 H 1.858207 0.000000 13 H 3.101155 2.482938 0.000000 14 H 2.482370 3.101007 1.858313 0.000000 15 H 3.249986 3.802288 3.042431 2.315992 0.000000 16 H 2.315732 3.042194 3.802373 3.250500 2.095120 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 1.254936 0.698993 -0.286616 2 6 0 1.255157 -0.698440 -0.286603 3 6 0 0.383282 1.414347 0.512145 4 6 0 0.384116 -1.414170 0.512371 5 6 0 -1.456082 0.691085 -0.251903 6 6 0 -1.455792 -0.691785 -0.252227 7 1 0 1.842893 1.223086 -1.057120 8 1 0 1.843234 -1.222257 -1.057214 9 1 0 0.271561 2.498220 0.369669 10 1 0 0.272755 -2.498061 0.369901 11 1 0 -2.001138 1.240589 0.530065 12 1 0 -1.301264 1.241321 -1.191304 13 1 0 -1.300261 -1.241618 -1.191732 14 1 0 -2.000559 -1.241782 0.529578 15 1 0 0.089770 -1.047403 1.507616 16 1 0 0.089303 1.047717 1.507545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765506 3.8585825 2.4542371 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 142.2011144144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000078 0.000115 0.010434 Ang= 1.20 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) = 0.111654700532 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014680 -0.000001342 0.000023428 2 6 0.000000347 0.000036598 0.000098299 3 6 0.000035412 -0.000021968 -0.000012305 4 6 -0.000023301 -0.000056830 -0.000078366 5 6 0.000078347 -0.000033223 0.000034928 6 6 -0.000042218 0.000063474 -0.000037617 7 1 -0.000006702 -0.000002814 0.000005903 8 1 -0.000005405 0.000000303 0.000005711 9 1 0.000015014 0.000002217 -0.000011665 10 1 -0.000002672 0.000020100 -0.000026102 11 1 0.000005760 -0.000000813 0.000008412 12 1 0.000000991 0.000000287 0.000006250 13 1 -0.000000757 -0.000003536 -0.000005592 14 1 -0.000026916 0.000005591 0.000000758 15 1 -0.000006888 -0.000003719 -0.000003596 16 1 -0.000006333 -0.000004325 -0.000008447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098299 RMS 0.000029586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106306 RMS 0.000018318 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 9 10 12 13 15 17 18 19 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09533 0.00158 0.01049 0.01178 0.01241 Eigenvalues --- 0.01685 0.01856 0.02304 0.02476 0.02744 Eigenvalues --- 0.03243 0.03531 0.03639 0.04022 0.04543 Eigenvalues --- 0.05080 0.05298 0.05495 0.05765 0.06607 Eigenvalues --- 0.06792 0.07543 0.07856 0.09948 0.10296 Eigenvalues --- 0.10873 0.14926 0.16003 0.38486 0.38657 Eigenvalues --- 0.38741 0.38855 0.39509 0.39926 0.40540 Eigenvalues --- 0.41210 0.41636 0.42460 0.46560 0.51795 Eigenvalues --- 0.54197 0.74965 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D39 D13 1 -0.57606 -0.57431 0.18488 -0.18012 -0.16519 R2 D7 R12 D10 D16 1 0.16343 0.15538 0.15448 0.14068 -0.13914 RFO step: Lambda0=2.605280663D-08 Lambda=-1.75038025D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032469 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64077 0.00003 0.00000 0.00009 0.00009 2.64086 R2 2.61133 0.00006 0.00000 0.00001 0.00001 2.61134 R3 2.08217 0.00001 0.00000 0.00002 0.00002 2.08219 R4 2.61120 0.00011 0.00000 0.00020 0.00020 2.61141 R5 2.08218 0.00001 0.00000 -0.00001 -0.00001 2.08218 R6 4.00432 -0.00001 0.00000 0.00051 0.00051 4.00483 R7 2.07660 0.00001 0.00000 -0.00001 -0.00001 2.07659 R8 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R9 4.00502 -0.00002 0.00000 -0.00013 -0.00013 4.00489 R10 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R11 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R12 2.61324 0.00010 0.00000 0.00012 0.00012 2.61336 R13 2.07914 0.00000 0.00000 -0.00004 -0.00004 2.07910 R14 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R15 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R16 2.07912 0.00000 0.00000 -0.00002 -0.00002 2.07910 A1 2.11504 0.00001 0.00000 0.00007 0.00007 2.11511 A2 2.06641 -0.00001 0.00000 -0.00010 -0.00010 2.06631 A3 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A4 2.11517 -0.00001 0.00000 -0.00014 -0.00014 2.11503 A5 2.06631 0.00000 0.00000 0.00005 0.00005 2.06636 A6 2.08816 0.00001 0.00000 0.00005 0.00005 2.08822 A7 1.73395 0.00000 0.00000 -0.00018 -0.00018 1.73377 A8 2.09415 0.00001 0.00000 0.00026 0.00026 2.09441 A9 2.11618 0.00000 0.00000 -0.00004 -0.00004 2.11614 A10 1.77385 0.00000 0.00000 0.00019 0.00019 1.77404 A11 1.55134 -0.00001 0.00000 -0.00039 -0.00039 1.55096 A12 2.00271 0.00000 0.00000 -0.00008 -0.00008 2.00263 A13 1.73361 0.00000 0.00000 0.00024 0.00024 1.73386 A14 2.09420 0.00001 0.00000 0.00025 0.00025 2.09444 A15 2.11621 0.00000 0.00000 -0.00011 -0.00011 2.11610 A16 1.77364 0.00001 0.00000 0.00040 0.00040 1.77403 A17 1.55127 -0.00001 0.00000 -0.00031 -0.00031 1.55096 A18 2.00289 -0.00001 0.00000 -0.00029 -0.00029 2.00260 A19 1.91902 0.00000 0.00000 -0.00021 -0.00021 1.91881 A20 1.57408 0.00000 0.00000 -0.00031 -0.00031 1.57377 A21 1.58582 0.00000 0.00000 0.00005 0.00005 1.58588 A22 2.09406 0.00000 0.00000 0.00017 0.00017 2.09424 A23 2.09457 0.00000 0.00000 -0.00001 -0.00001 2.09456 A24 2.01197 0.00000 0.00000 0.00004 0.00004 2.01201 A25 1.91872 0.00001 0.00000 0.00016 0.00016 1.91888 A26 1.58581 0.00000 0.00000 -0.00004 -0.00004 1.58577 A27 1.57390 -0.00001 0.00000 -0.00007 -0.00007 1.57383 A28 2.09468 0.00000 0.00000 -0.00016 -0.00016 2.09452 A29 2.09396 0.00001 0.00000 0.00035 0.00035 2.09432 A30 2.01218 -0.00001 0.00000 -0.00024 -0.00024 2.01195 D1 -0.00035 0.00001 0.00000 0.00044 0.00044 0.00010 D2 2.96443 0.00000 0.00000 0.00026 0.00026 2.96470 D3 -2.96489 0.00000 0.00000 0.00027 0.00027 -2.96462 D4 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D5 -1.04281 0.00000 0.00000 -0.00037 -0.00037 -1.04318 D6 -2.95091 0.00000 0.00000 -0.00058 -0.00058 -2.95149 D7 0.60489 -0.00001 0.00000 -0.00095 -0.00095 0.60393 D8 1.91956 0.00000 0.00000 -0.00022 -0.00022 1.91935 D9 0.01147 0.00000 0.00000 -0.00043 -0.00043 0.01104 D10 -2.71593 0.00000 0.00000 -0.00080 -0.00080 -2.71672 D11 1.04327 -0.00001 0.00000 -0.00032 -0.00032 1.04295 D12 2.95091 0.00001 0.00000 0.00042 0.00042 2.95133 D13 -0.60414 0.00000 0.00000 -0.00008 -0.00008 -0.60421 D14 -1.91933 -0.00001 0.00000 -0.00014 -0.00014 -1.91947 D15 -0.01169 0.00001 0.00000 0.00060 0.00060 -0.01109 D16 2.71645 0.00000 0.00000 0.00011 0.00011 2.71656 D17 0.90436 0.00000 0.00000 0.00057 0.00057 0.90493 D18 3.03708 0.00000 0.00000 0.00057 0.00057 3.03765 D19 -1.23402 0.00000 0.00000 0.00060 0.00060 -1.23342 D20 3.05876 0.00001 0.00000 0.00085 0.00085 3.05960 D21 -1.09171 0.00001 0.00000 0.00085 0.00085 -1.09086 D22 0.92037 0.00001 0.00000 0.00089 0.00089 0.92126 D23 -1.21636 0.00000 0.00000 0.00069 0.00069 -1.21567 D24 0.91636 0.00000 0.00000 0.00070 0.00070 0.91705 D25 2.92844 0.00000 0.00000 0.00073 0.00073 2.92917 D26 -0.90503 0.00001 0.00000 0.00050 0.00050 -0.90453 D27 1.23340 0.00000 0.00000 0.00035 0.00035 1.23374 D28 -3.03750 -0.00001 0.00000 0.00011 0.00011 -3.03739 D29 -3.05929 -0.00001 0.00000 0.00001 0.00001 -3.05927 D30 -0.92086 -0.00001 0.00000 -0.00014 -0.00014 -0.92100 D31 1.09143 -0.00002 0.00000 -0.00038 -0.00038 1.09106 D32 1.21568 0.00001 0.00000 0.00035 0.00035 1.21603 D33 -2.92908 0.00000 0.00000 0.00020 0.00020 -2.92888 D34 -0.91679 -0.00001 0.00000 -0.00004 -0.00004 -0.91683 D35 0.00037 0.00000 0.00000 -0.00059 -0.00059 -0.00022 D36 -1.80043 0.00000 0.00000 -0.00057 -0.00057 -1.80100 D37 1.78581 0.00000 0.00000 -0.00040 -0.00040 1.78541 D38 -1.78555 0.00000 0.00000 -0.00014 -0.00014 -1.78569 D39 2.69684 0.00000 0.00000 -0.00012 -0.00012 2.69672 D40 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D41 1.80132 0.00000 0.00000 -0.00067 -0.00067 1.80065 D42 0.00053 0.00000 0.00000 -0.00065 -0.00065 -0.00012 D43 -2.69642 0.00000 0.00000 -0.00048 -0.00048 -2.69690 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-7.449063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3818 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,5) 2.119 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,6) 2.1194 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3829 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1828 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3968 -DE/DX = 0.0 ! ! A3 A(3,1,7) 119.6418 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.19 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3906 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.6429 -DE/DX = 0.0 ! ! A7 A(1,3,5) 99.3478 -DE/DX = 0.0 ! ! A8 A(1,3,9) 119.9859 -DE/DX = 0.0 ! ! A9 A(1,3,16) 121.2484 -DE/DX = 0.0 ! ! A10 A(5,3,9) 101.6339 -DE/DX = 0.0 ! ! A11 A(5,3,16) 88.8854 -DE/DX = 0.0 ! ! A12 A(9,3,16) 114.747 -DE/DX = 0.0 ! ! A13 A(2,4,6) 99.3288 -DE/DX = 0.0 ! ! A14 A(2,4,10) 119.9886 -DE/DX = 0.0 ! ! A15 A(2,4,15) 121.2497 -DE/DX = 0.0 ! ! A16 A(6,4,10) 101.6218 -DE/DX = 0.0 ! ! A17 A(6,4,15) 88.8811 -DE/DX = 0.0 ! ! A18 A(10,4,15) 114.7573 -DE/DX = 0.0 ! ! A19 A(3,5,6) 109.9516 -DE/DX = 0.0 ! ! A20 A(3,5,11) 90.1883 -DE/DX = 0.0 ! ! A21 A(3,5,12) 90.8611 -DE/DX = 0.0 ! ! A22 A(6,5,11) 119.981 -DE/DX = 0.0 ! ! A23 A(6,5,12) 120.0099 -DE/DX = 0.0 ! ! A24 A(11,5,12) 115.2773 -DE/DX = 0.0 ! ! A25 A(4,6,5) 109.9346 -DE/DX = 0.0 ! ! A26 A(4,6,13) 90.8603 -DE/DX = 0.0 ! ! A27 A(4,6,14) 90.1781 -DE/DX = 0.0 ! ! A28 A(5,6,13) 120.0164 -DE/DX = 0.0 ! ! A29 A(5,6,14) 119.9753 -DE/DX = 0.0 ! ! A30 A(13,6,14) 115.2895 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0198 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 169.8495 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -169.8757 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0063 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -59.7487 -DE/DX = 0.0 ! ! D6 D(2,1,3,9) -169.0745 -DE/DX = 0.0 ! ! D7 D(2,1,3,16) 34.6574 -DE/DX = 0.0 ! ! D8 D(7,1,3,5) 109.9829 -DE/DX = 0.0 ! ! D9 D(7,1,3,9) 0.6571 -DE/DX = 0.0 ! ! D10 D(7,1,3,16) -155.6111 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) 59.775 -DE/DX = 0.0 ! ! D12 D(1,2,4,10) 169.0744 -DE/DX = 0.0 ! ! D13 D(1,2,4,15) -34.6144 -DE/DX = 0.0 ! ! D14 D(8,2,4,6) -109.9695 -DE/DX = 0.0 ! ! D15 D(8,2,4,10) -0.67 -DE/DX = 0.0 ! ! D16 D(8,2,4,15) 155.6411 -DE/DX = 0.0 ! ! D17 D(1,3,5,6) 51.8162 -DE/DX = 0.0 ! ! D18 D(1,3,5,11) 174.0121 -DE/DX = 0.0 ! ! D19 D(1,3,5,12) -70.7043 -DE/DX = 0.0 ! ! D20 D(9,3,5,6) 175.2538 -DE/DX = 0.0 ! ! D21 D(9,3,5,11) -62.5503 -DE/DX = 0.0 ! ! D22 D(9,3,5,12) 52.7333 -DE/DX = 0.0 ! ! D23 D(16,3,5,6) -69.6925 -DE/DX = 0.0 ! ! D24 D(16,3,5,11) 52.5034 -DE/DX = 0.0 ! ! D25 D(16,3,5,12) 167.787 -DE/DX = 0.0 ! ! D26 D(2,4,6,5) -51.8545 -DE/DX = 0.0 ! ! D27 D(2,4,6,13) 70.6685 -DE/DX = 0.0 ! ! D28 D(2,4,6,14) -174.0358 -DE/DX = 0.0 ! ! D29 D(10,4,6,5) -175.2843 -DE/DX = 0.0 ! ! D30 D(10,4,6,13) -52.7613 -DE/DX = 0.0 ! ! D31 D(10,4,6,14) 62.5344 -DE/DX = 0.0 ! ! D32 D(15,4,6,5) 69.6533 -DE/DX = 0.0 ! ! D33 D(15,4,6,13) -167.8237 -DE/DX = 0.0 ! ! D34 D(15,4,6,14) -52.528 -DE/DX = 0.0 ! ! D35 D(3,5,6,4) 0.021 -DE/DX = 0.0 ! ! D36 D(3,5,6,13) -103.1569 -DE/DX = 0.0 ! ! D37 D(3,5,6,14) 102.3192 -DE/DX = 0.0 ! ! D38 D(11,5,6,4) -102.3043 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) 154.5178 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) -0.0061 -DE/DX = 0.0 ! ! D41 D(12,5,6,4) 103.208 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) 0.0301 -DE/DX = 0.0 ! ! D43 D(12,5,6,14) -154.4937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538188 0.528735 1.828482 2 6 0 -0.697780 0.920521 1.307228 3 6 0 1.559746 0.100348 1.002387 4 6 0 -0.941866 0.893768 -0.052569 5 6 0 0.598521 -1.557194 0.097545 6 6 0 -0.624724 -1.169625 -0.418003 7 1 0 0.631394 0.405137 2.919390 8 1 0 -1.531457 1.090616 2.007306 9 1 0 2.454064 -0.370470 1.433764 10 1 0 -1.964846 1.030714 -0.429766 11 1 0 1.459400 -1.694645 -0.573654 12 1 0 0.644273 -2.119962 1.041155 13 1 0 -1.551997 -1.423622 0.115689 14 1 0 -0.736387 -0.998827 -1.499135 15 1 0 -0.147901 1.122529 -0.779863 16 1 0 1.705118 0.535004 0.001585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397433 0.000000 3 C 1.381857 2.421163 0.000000 4 C 2.421190 1.381789 2.828517 0.000000 5 C 2.711251 3.046769 2.118994 2.898713 0.000000 6 C 3.046882 2.711175 2.898663 2.119365 1.382870 7 H 1.101836 2.152066 2.151658 3.398006 3.437242 8 H 2.152004 1.101843 3.397944 2.151615 3.898062 9 H 2.152894 3.408341 1.098891 3.916609 2.576206 10 H 3.408350 2.152847 3.916553 1.098872 3.680512 11 H 3.400340 3.876885 2.390810 3.568962 1.100234 12 H 2.765273 3.334133 2.401951 3.576959 1.099637 13 H 3.333802 2.764862 3.576543 2.402263 2.154739 14 H 3.876987 3.400156 3.569037 2.390960 2.154795 15 H 2.761662 2.167746 2.671578 1.100759 2.916831 16 H 2.167792 2.761747 1.100756 2.671736 2.368767 6 7 8 9 10 6 C 0.000000 7 H 3.898192 0.000000 8 H 3.437000 2.445344 0.000000 9 H 3.680575 2.476041 4.283468 0.000000 10 H 2.576345 4.283534 2.476032 4.996282 0.000000 11 H 2.154866 4.158850 4.833659 2.602407 4.378784 12 H 2.154678 3.147072 3.996881 2.547589 4.347168 13 H 1.099626 3.996536 3.146431 4.346836 2.547887 14 H 1.100222 4.833767 4.158489 4.379008 2.602248 15 H 2.369023 3.847912 3.111841 3.728192 1.852643 16 H 2.917187 3.111806 3.847992 1.852550 3.728328 11 12 13 14 15 11 H 0.000000 12 H 1.858207 0.000000 13 H 3.101155 2.482938 0.000000 14 H 2.482370 3.101007 1.858313 0.000000 15 H 3.249986 3.802288 3.042431 2.315992 0.000000 16 H 2.315732 3.042194 3.802373 3.250500 2.095120 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 1.254936 0.698993 -0.286616 2 6 0 1.255157 -0.698440 -0.286603 3 6 0 0.383282 1.414347 0.512145 4 6 0 0.384116 -1.414170 0.512371 5 6 0 -1.456082 0.691085 -0.251903 6 6 0 -1.455792 -0.691785 -0.252227 7 1 0 1.842893 1.223086 -1.057120 8 1 0 1.843234 -1.222257 -1.057214 9 1 0 0.271561 2.498220 0.369669 10 1 0 0.272755 -2.498061 0.369901 11 1 0 -2.001138 1.240589 0.530065 12 1 0 -1.301264 1.241321 -1.191304 13 1 0 -1.300261 -1.241618 -1.191732 14 1 0 -2.000559 -1.241782 0.529578 15 1 0 0.089770 -1.047403 1.507616 16 1 0 0.089303 1.047717 1.507545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765506 3.8585825 2.4542371 ********************************************************************** 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 -- -1.36479 -1.17082 -1.10555 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58401 -0.53128 -0.51039 Alpha occ. eigenvalues -- -0.49732 -0.46894 -0.45568 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169144 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212125 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878541 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897640 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897616 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895400 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891976 0.000000 0.000000 0.000000 14 H 0.000000 0.895386 0.000000 0.000000 15 H 0.000000 0.000000 0.890046 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken charges: 1 1 C -0.165162 2 C -0.165104 3 C -0.169095 4 C -0.169144 5 C -0.212125 6 C -0.212143 7 H 0.121459 8 H 0.121448 9 H 0.102360 10 H 0.102384 11 H 0.104600 12 H 0.107996 13 H 0.108024 14 H 0.104614 15 H 0.109954 16 H 0.109934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043703 2 C -0.043656 3 C 0.043199 4 C 0.043194 5 C 0.000471 6 C 0.000495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0002 Z= 0.1265 Tot= 0.5606 N-N= 1.422011144144D+02 E-N=-2.403695067485D+02 KE=-2.140103019672D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C6H10|YQ711|04-Dec-2013|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||[No Title]||0,1 |C,0.5381882039,0.5287350682,1.8284824352|C,-0.6977795404,0.9205214811 ,1.3072282727|C,1.5597455892,0.1003480726,1.0023868981|C,-0.9418661264 ,0.8937677916,-0.0525687361|C,0.5985207462,-1.5571938125,0.097545118|C ,-0.6247244842,-1.1696246966,-0.4180029707|H,0.6313941192,0.4051367475 ,2.9193902077|H,-1.5314572126,1.0906155462,2.0073056546|H,2.4540642373 ,-0.3704698669,1.4337641069|H,-1.9648460662,1.0307135846,-0.429766408| H,1.4594001953,-1.6946451041,-0.5736540565|H,0.6442734664,-2.119962312 1,1.0411548494|H,-1.5519972874,-1.4236219278,0.1156888879|H,-0.7363874 972,-0.9988266945,-1.4991351781|H,-0.1479010689,1.1225288346,-0.779863 3701|H,1.7051183558,0.5350041982,0.001584759||Version=EM64W-G09RevD.01 |State=1-A|HF=0.1116547|RMSD=3.151e-009|RMSF=2.959e-005|Dipole=0.02719 55,-0.1390069,-0.1690631|PG=C01 [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 15:53:42 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5381882039,0.5287350682,1.8284824352 C,0,-0.6977795404,0.9205214811,1.3072282727 C,0,1.5597455892,0.1003480726,1.0023868981 C,0,-0.9418661264,0.8937677916,-0.0525687361 C,0,0.5985207462,-1.5571938125,0.097545118 C,0,-0.6247244842,-1.1696246966,-0.4180029707 H,0,0.6313941192,0.4051367475,2.9193902077 H,0,-1.5314572126,1.0906155462,2.0073056546 H,0,2.4540642373,-0.3704698669,1.4337641069 H,0,-1.9648460662,1.0307135846,-0.429766408 H,0,1.4594001953,-1.6946451041,-0.5736540565 H,0,0.6442734664,-2.1199623121,1.0411548494 H,0,-1.5519972874,-1.4236219278,0.1156888879 H,0,-0.7363874972,-0.9988266945,-1.4991351781 H,0,-0.1479010689,1.1225288346,-0.7798633701 H,0,1.7051183558,0.5350041982,0.001584759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3818 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.119 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.1194 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1828 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3968 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 119.6418 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.19 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3906 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 119.6429 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 99.3478 calculate D2E/DX2 analytically ! ! A8 A(1,3,9) 119.9859 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 121.2484 calculate D2E/DX2 analytically ! ! A10 A(5,3,9) 101.6339 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 88.8854 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 114.747 calculate D2E/DX2 analytically ! ! A13 A(2,4,6) 99.3288 calculate D2E/DX2 analytically ! ! A14 A(2,4,10) 119.9886 calculate D2E/DX2 analytically ! ! A15 A(2,4,15) 121.2497 calculate D2E/DX2 analytically ! ! A16 A(6,4,10) 101.6218 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 88.8811 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 114.7573 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 109.9516 calculate D2E/DX2 analytically ! ! A20 A(3,5,11) 90.1883 calculate D2E/DX2 analytically ! ! A21 A(3,5,12) 90.8611 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 119.981 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 120.0099 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 115.2773 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 109.9346 calculate D2E/DX2 analytically ! ! A26 A(4,6,13) 90.8603 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 90.1781 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 120.0164 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 119.9753 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 115.2895 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0198 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 169.8495 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -169.8757 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0063 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) -59.7487 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,9) -169.0745 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,16) 34.6574 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,5) 109.9829 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,9) 0.6571 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,16) -155.6111 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,6) 59.775 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,10) 169.0744 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,15) -34.6144 calculate D2E/DX2 analytically ! ! D14 D(8,2,4,6) -109.9695 calculate D2E/DX2 analytically ! ! D15 D(8,2,4,10) -0.67 calculate D2E/DX2 analytically ! ! D16 D(8,2,4,15) 155.6411 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,6) 51.8162 calculate D2E/DX2 analytically ! ! D18 D(1,3,5,11) 174.0121 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,12) -70.7043 calculate D2E/DX2 analytically ! ! D20 D(9,3,5,6) 175.2538 calculate D2E/DX2 analytically ! ! D21 D(9,3,5,11) -62.5503 calculate D2E/DX2 analytically ! ! D22 D(9,3,5,12) 52.7333 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,6) -69.6925 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,11) 52.5034 calculate D2E/DX2 analytically ! ! D25 D(16,3,5,12) 167.787 calculate D2E/DX2 analytically ! ! D26 D(2,4,6,5) -51.8545 calculate D2E/DX2 analytically ! ! D27 D(2,4,6,13) 70.6685 calculate D2E/DX2 analytically ! ! D28 D(2,4,6,14) -174.0358 calculate D2E/DX2 analytically ! ! D29 D(10,4,6,5) -175.2843 calculate D2E/DX2 analytically ! ! D30 D(10,4,6,13) -52.7613 calculate D2E/DX2 analytically ! ! D31 D(10,4,6,14) 62.5344 calculate D2E/DX2 analytically ! ! D32 D(15,4,6,5) 69.6533 calculate D2E/DX2 analytically ! ! D33 D(15,4,6,13) -167.8237 calculate D2E/DX2 analytically ! ! D34 D(15,4,6,14) -52.528 calculate D2E/DX2 analytically ! ! D35 D(3,5,6,4) 0.021 calculate D2E/DX2 analytically ! ! D36 D(3,5,6,13) -103.1569 calculate D2E/DX2 analytically ! ! D37 D(3,5,6,14) 102.3192 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,4) -102.3043 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,13) 154.5178 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,14) -0.0061 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,4) 103.208 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,13) 0.0301 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,14) -154.4937 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 0.538188 0.528735 1.828482 2 6 0 -0.697780 0.920521 1.307228 3 6 0 1.559746 0.100348 1.002387 4 6 0 -0.941866 0.893768 -0.052569 5 6 0 0.598521 -1.557194 0.097545 6 6 0 -0.624724 -1.169625 -0.418003 7 1 0 0.631394 0.405137 2.919390 8 1 0 -1.531457 1.090616 2.007306 9 1 0 2.454064 -0.370470 1.433764 10 1 0 -1.964846 1.030714 -0.429766 11 1 0 1.459400 -1.694645 -0.573654 12 1 0 0.644273 -2.119962 1.041155 13 1 0 -1.551997 -1.423622 0.115689 14 1 0 -0.736387 -0.998827 -1.499135 15 1 0 -0.147901 1.122529 -0.779863 16 1 0 1.705118 0.535004 0.001585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397433 0.000000 3 C 1.381857 2.421163 0.000000 4 C 2.421190 1.381789 2.828517 0.000000 5 C 2.711251 3.046769 2.118994 2.898713 0.000000 6 C 3.046882 2.711175 2.898663 2.119365 1.382870 7 H 1.101836 2.152066 2.151658 3.398006 3.437242 8 H 2.152004 1.101843 3.397944 2.151615 3.898062 9 H 2.152894 3.408341 1.098891 3.916609 2.576206 10 H 3.408350 2.152847 3.916553 1.098872 3.680512 11 H 3.400340 3.876885 2.390810 3.568962 1.100234 12 H 2.765273 3.334133 2.401951 3.576959 1.099637 13 H 3.333802 2.764862 3.576543 2.402263 2.154739 14 H 3.876987 3.400156 3.569037 2.390960 2.154795 15 H 2.761662 2.167746 2.671578 1.100759 2.916831 16 H 2.167792 2.761747 1.100756 2.671736 2.368767 6 7 8 9 10 6 C 0.000000 7 H 3.898192 0.000000 8 H 3.437000 2.445344 0.000000 9 H 3.680575 2.476041 4.283468 0.000000 10 H 2.576345 4.283534 2.476032 4.996282 0.000000 11 H 2.154866 4.158850 4.833659 2.602407 4.378784 12 H 2.154678 3.147072 3.996881 2.547589 4.347168 13 H 1.099626 3.996536 3.146431 4.346836 2.547887 14 H 1.100222 4.833767 4.158489 4.379008 2.602248 15 H 2.369023 3.847912 3.111841 3.728192 1.852643 16 H 2.917187 3.111806 3.847992 1.852550 3.728328 11 12 13 14 15 11 H 0.000000 12 H 1.858207 0.000000 13 H 3.101155 2.482938 0.000000 14 H 2.482370 3.101007 1.858313 0.000000 15 H 3.249986 3.802288 3.042431 2.315992 0.000000 16 H 2.315732 3.042194 3.802373 3.250500 2.095120 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 1.254936 0.698993 -0.286616 2 6 0 1.255157 -0.698440 -0.286603 3 6 0 0.383282 1.414347 0.512145 4 6 0 0.384116 -1.414170 0.512371 5 6 0 -1.456082 0.691085 -0.251903 6 6 0 -1.455792 -0.691785 -0.252227 7 1 0 1.842893 1.223086 -1.057120 8 1 0 1.843234 -1.222257 -1.057214 9 1 0 0.271561 2.498220 0.369669 10 1 0 0.272755 -2.498061 0.369901 11 1 0 -2.001138 1.240589 0.530065 12 1 0 -1.301264 1.241321 -1.191304 13 1 0 -1.300261 -1.241618 -1.191732 14 1 0 -2.000559 -1.241782 0.529578 15 1 0 0.089770 -1.047403 1.507616 16 1 0 0.089303 1.047717 1.507545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765506 3.8585825 2.4542371 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 142.2011144144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\ii\a-CH2CH2.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) = 0.111654700533 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36479 -1.17082 -1.10555 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58401 -0.53128 -0.51039 Alpha occ. eigenvalues -- -0.49732 -0.46894 -0.45568 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169144 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212125 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878541 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897640 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897616 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895400 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891976 0.000000 0.000000 0.000000 14 H 0.000000 0.895386 0.000000 0.000000 15 H 0.000000 0.000000 0.890046 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken charges: 1 1 C -0.165162 2 C -0.165104 3 C -0.169095 4 C -0.169144 5 C -0.212125 6 C -0.212143 7 H 0.121459 8 H 0.121448 9 H 0.102360 10 H 0.102384 11 H 0.104600 12 H 0.107996 13 H 0.108024 14 H 0.104614 15 H 0.109954 16 H 0.109934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043703 2 C -0.043656 3 C 0.043199 4 C 0.043194 5 C 0.000471 6 C 0.000495 APT charges: 1 1 C -0.168997 2 C -0.168859 3 C -0.032741 4 C -0.032899 5 C -0.129066 6 C -0.129000 7 H 0.101536 8 H 0.101500 9 H 0.067295 10 H 0.067316 11 H 0.064580 12 H 0.052420 13 H 0.052439 14 H 0.064601 15 H 0.044939 16 H 0.044899 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067461 2 C -0.067358 3 C 0.079452 4 C 0.079355 5 C -0.012066 6 C -0.011960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0002 Z= 0.1265 Tot= 0.5606 N-N= 1.422011144144D+02 E-N=-2.403695067488D+02 KE=-2.140103019677D+01 Exact polarizability: 66.765 0.000 74.357 -8.388 -0.003 41.027 Approx polarizability: 55.349 0.002 63.265 -7.295 -0.002 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.4234 -6.4975 -4.6392 -2.2569 -0.0032 0.0098 Low frequencies --- 0.0630 147.0236 246.6317 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3274361 1.4067039 1.2376124 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.4234 147.0235 246.6317 Red. masses -- 6.2249 1.9526 4.8583 Frc consts -- 3.3549 0.0249 0.1741 IR Inten -- 5.6084 0.2692 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 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 3 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 4 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 7 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 8 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 9 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 10 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 11 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 12 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.19 -0.27 -0.02 13 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.20 -0.27 0.02 14 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 15 1 -0.27 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 -- 272.2904 389.4760 422.0551 Red. masses -- 2.8220 2.8255 2.0647 Frc consts -- 0.1233 0.2525 0.2167 IR Inten -- 0.4651 0.0431 2.4977 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.09 -0.10 0.00 0.06 -0.11 -0.03 -0.12 3 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 4 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 6 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 7 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 8 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 9 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 10 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 11 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 12 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 13 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 14 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 505.8564 629.6084 685.5034 Red. masses -- 3.5565 2.0822 1.0990 Frc consts -- 0.5362 0.4863 0.3043 IR Inten -- 0.8482 0.5533 1.2987 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 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 7 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 8 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 9 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 10 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 11 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 12 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 13 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 14 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 16 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.4896 816.7667 876.4277 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2646 0.3671 0.3679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 3 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 5 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 6 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 7 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 8 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 9 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 10 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 11 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 12 1 -0.01 0.01 0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 13 1 -0.01 -0.01 0.02 -0.04 0.02 -0.03 -0.09 0.42 -0.26 14 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 15 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 16 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 916.1352 923.2060 938.4649 Red. masses -- 1.2160 1.1513 1.0718 Frc consts -- 0.6013 0.5781 0.5562 IR Inten -- 2.3881 29.1098 0.9509 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 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 5 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 6 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 7 1 -0.08 -0.02 -0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 8 1 -0.08 0.02 -0.07 -0.38 0.05 -0.32 -0.01 -0.02 0.03 9 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 11 1 0.28 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 12 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 13 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 14 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3325 992.5193 1046.3687 Red. masses -- 1.4583 1.2844 1.0830 Frc consts -- 0.8325 0.7455 0.6987 IR Inten -- 4.6420 2.4820 1.3742 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 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 7 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 8 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 9 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 10 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 11 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 12 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 13 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 14 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 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 -- 1088.5190 1100.5906 1101.1200 Red. masses -- 1.5750 1.2094 1.3571 Frc consts -- 1.0995 0.8631 0.9695 IR Inten -- 0.1023 34.6153 0.6528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.02 -0.03 -0.02 -0.03 0.01 2 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 3 6 -0.04 0.09 -0.05 0.05 0.01 0.04 0.06 0.06 0.03 4 6 0.04 0.09 0.05 0.07 -0.03 0.05 -0.04 0.06 -0.02 5 6 -0.04 -0.01 -0.01 0.03 0.00 0.02 0.08 0.02 0.03 6 6 0.04 -0.01 0.01 0.05 -0.01 0.02 -0.07 0.01 -0.02 7 1 -0.01 -0.21 -0.02 0.01 0.06 0.01 0.00 -0.13 -0.04 8 1 0.01 -0.21 0.02 0.01 -0.03 0.00 0.00 -0.14 0.04 9 1 -0.21 0.11 0.36 -0.21 -0.04 -0.12 -0.42 0.00 0.00 10 1 0.21 0.11 -0.36 -0.31 0.04 -0.12 0.34 0.01 -0.03 11 1 0.12 0.04 0.06 -0.27 -0.08 -0.14 -0.32 -0.11 -0.15 12 1 0.19 0.01 0.04 -0.31 -0.10 -0.10 -0.35 -0.06 -0.09 13 1 -0.20 0.01 -0.04 -0.39 0.11 -0.12 0.25 -0.03 0.06 14 1 -0.12 0.04 -0.06 -0.34 0.10 -0.17 0.23 -0.09 0.11 15 1 -0.37 -0.22 0.02 -0.36 0.07 -0.12 0.19 -0.18 0.13 16 1 0.37 -0.22 -0.02 -0.31 -0.03 -0.09 -0.29 -0.19 -0.16 22 23 24 A A A Frequencies -- 1170.6609 1208.3371 1268.0279 Red. masses -- 1.4779 1.1966 1.1692 Frc consts -- 1.1933 1.0294 1.1076 IR Inten -- 0.0814 0.2405 0.4083 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 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 4 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 8 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 9 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 10 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 11 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 12 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 14 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 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 -- 1353.7088 1370.8348 1393.0328 Red. masses -- 1.1965 1.2479 1.1026 Frc consts -- 1.2918 1.3817 1.2607 IR Inten -- 0.0222 0.4073 0.7259 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 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 7 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 8 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 9 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 10 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 11 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 12 1 -0.07 0.38 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 13 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 14 1 0.08 -0.39 -0.16 -0.02 -0.26 -0.17 0.02 -0.17 -0.12 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 -- 1395.5772 1484.1016 1540.7469 Red. masses -- 1.1157 1.8401 3.7985 Frc consts -- 1.2803 2.3880 5.3129 IR Inten -- 0.2981 0.9723 3.6780 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 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 4 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 7 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 8 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 9 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 10 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 11 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 12 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 13 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 14 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.8654 1720.6401 3144.6612 Red. masses -- 6.6546 8.8694 1.0978 Frc consts -- 11.1963 15.4713 6.3964 IR Inten -- 3.8898 0.0628 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 4 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 5 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 6 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 7 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 8 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 0.05 -0.04 -0.06 9 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 11 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.35 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 13 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 14 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.16 16 1 0.06 0.21 -0.09 0.12 0.17 0.01 0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3149.2626 3150.7178 3174.1902 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3914 6.3833 6.5805 IR Inten -- 3.0341 0.7895 7.6743 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 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 7 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 8 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 9 1 -0.04 0.31 -0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 10 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 11 1 -0.02 0.03 0.03 0.08 -0.08 -0.11 0.28 -0.30 -0.40 12 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 13 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 14 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.53 0.14 0.15 -0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6362 3183.4931 3187.2161 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4433 6.4834 6.2890 IR Inten -- 12.3683 42.2166 18.2522 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 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 3 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 4 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 7 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.05 -0.04 0.06 8 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 9 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 10 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 11 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 12 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 -0.09 -0.28 0.49 13 1 0.00 -0.02 -0.03 -0.01 0.02 0.05 -0.09 0.28 0.49 14 1 0.01 0.01 -0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 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 0.07 40 41 42 A A A Frequencies -- 3195.9020 3197.8804 3198.5501 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3562 6.3322 IR Inten -- 2.0102 4.4357 40.8262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 4 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 5 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 6 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 8 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 9 1 -0.05 0.46 -0.07 -0.07 0.61 -0.09 -0.04 0.35 -0.05 10 1 0.05 0.45 0.06 -0.06 -0.60 -0.09 0.04 0.39 0.06 11 1 0.14 -0.14 -0.21 -0.05 0.05 0.07 -0.18 0.18 0.27 12 1 -0.05 -0.17 0.29 0.01 0.04 -0.07 0.06 0.19 -0.34 13 1 0.05 -0.17 -0.29 0.01 -0.02 -0.04 -0.06 0.19 0.34 14 1 -0.14 -0.14 0.22 -0.03 -0.03 0.05 0.18 0.18 -0.27 15 1 0.07 -0.10 -0.25 -0.08 0.12 0.28 0.07 -0.09 -0.22 16 1 -0.07 -0.11 0.25 -0.09 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 412.36613 467.72130 735.35732 X 0.99964 -0.00009 -0.02693 Y 0.00009 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18518 0.11778 Rotational constants (GHZ): 4.37655 3.85858 2.45424 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.9 (Joules/Mol) 88.86851 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.53 354.85 391.76 560.37 607.24 (Kelvin) 727.81 905.86 986.29 1049.57 1175.14 1260.98 1318.11 1328.29 1350.24 1416.23 1428.01 1505.49 1566.13 1583.50 1584.26 1684.32 1738.53 1824.41 1947.68 1972.32 2004.26 2007.92 2135.29 2216.79 2431.34 2475.61 4524.46 4531.08 4533.17 4566.95 4567.59 4580.33 4585.69 4598.18 4601.03 4601.99 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 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 76.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.925 10.993 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.582 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208127D-51 -51.681672 -119.001446 Total V=0 0.287953D+14 13.459322 30.991234 Vib (Bot) 0.528202D-64 -64.277200 -148.003722 Vib (Bot) 1 0.138033D+01 0.139984 0.322325 Vib (Bot) 2 0.792605D+00 -0.100943 -0.232431 Vib (Bot) 3 0.708931D+00 -0.149396 -0.343997 Vib (Bot) 4 0.461128D+00 -0.336178 -0.774079 Vib (Bot) 5 0.415380D+00 -0.381554 -0.878561 Vib (Bot) 6 0.323208D+00 -0.490518 -1.129459 Vib (V=0) 0.730792D+01 0.863794 1.988959 Vib (V=0) 1 0.196810D+01 0.294047 0.677069 Vib (V=0) 2 0.143714D+01 0.157498 0.362652 Vib (V=0) 3 0.136752D+01 0.135932 0.312996 Vib (V=0) 4 0.118018D+01 0.071947 0.165664 Vib (V=0) 5 0.115003D+01 0.060710 0.139789 Vib (V=0) 6 0.109537D+01 0.039560 0.091091 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134813D+06 5.129731 11.811641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014680 -0.000001342 0.000023428 2 6 0.000000347 0.000036599 0.000098299 3 6 0.000035412 -0.000021967 -0.000012305 4 6 -0.000023301 -0.000056830 -0.000078366 5 6 0.000078347 -0.000033223 0.000034928 6 6 -0.000042218 0.000063474 -0.000037617 7 1 -0.000006702 -0.000002814 0.000005903 8 1 -0.000005405 0.000000302 0.000005711 9 1 0.000015014 0.000002217 -0.000011665 10 1 -0.000002672 0.000020100 -0.000026102 11 1 0.000005760 -0.000000813 0.000008412 12 1 0.000000991 0.000000287 0.000006250 13 1 -0.000000757 -0.000003536 -0.000005592 14 1 -0.000026916 0.000005591 0.000000758 15 1 -0.000006888 -0.000003719 -0.000003596 16 1 -0.000006333 -0.000004325 -0.000008448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098299 RMS 0.000029586 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106306 RMS 0.000018318 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 --- -0.09597 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02950 0.03090 Eigenvalues --- 0.03323 0.03446 0.03590 0.04541 0.04689 Eigenvalues --- 0.04857 0.05282 0.05369 0.05526 0.06491 Eigenvalues --- 0.06679 0.06760 0.08097 0.10013 0.11568 Eigenvalues --- 0.11662 0.13405 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36920 0.37148 0.37438 0.46866 0.60923 Eigenvalues --- 0.61228 0.72722 Eigenvectors required to have negative eigenvalues: R6 R9 D43 D39 R12 1 -0.57820 -0.57783 0.17507 -0.17499 0.15641 D7 D13 D10 D16 R1 1 0.15252 -0.15243 0.14063 -0.14052 -0.13470 Angle between quadratic step and forces= 75.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022703 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64077 0.00003 0.00000 0.00008 0.00008 2.64085 R2 2.61133 0.00006 0.00000 0.00001 0.00001 2.61134 R3 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R4 2.61120 0.00011 0.00000 0.00013 0.00013 2.61134 R5 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R6 4.00432 -0.00001 0.00000 0.00051 0.00051 4.00483 R7 2.07660 0.00001 0.00000 -0.00001 -0.00001 2.07659 R8 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R9 4.00502 -0.00002 0.00000 -0.00019 -0.00019 4.00483 R10 2.07657 0.00001 0.00000 0.00003 0.00003 2.07659 R11 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R12 2.61324 0.00010 0.00000 0.00008 0.00008 2.61333 R13 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 R14 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R15 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R16 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 A1 2.11504 0.00001 0.00000 0.00003 0.00003 2.11507 A2 2.06641 -0.00001 0.00000 -0.00007 -0.00007 2.06635 A3 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A4 2.11517 -0.00001 0.00000 -0.00010 -0.00010 2.11507 A5 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A6 2.08816 0.00001 0.00000 0.00004 0.00004 2.08820 A7 1.73395 0.00000 0.00000 -0.00015 -0.00015 1.73379 A8 2.09415 0.00001 0.00000 0.00023 0.00023 2.09438 A9 2.11618 0.00000 0.00000 -0.00004 -0.00004 2.11615 A10 1.77385 0.00000 0.00000 0.00007 0.00007 1.77392 A11 1.55134 -0.00001 0.00000 -0.00027 -0.00027 1.55107 A12 2.00271 0.00000 0.00000 -0.00007 -0.00007 2.00265 A13 1.73361 0.00000 0.00000 0.00018 0.00018 1.73379 A14 2.09420 0.00001 0.00000 0.00018 0.00018 2.09438 A15 2.11621 0.00000 0.00000 -0.00006 -0.00006 2.11615 A16 1.77364 0.00001 0.00000 0.00029 0.00029 1.77392 A17 1.55127 -0.00001 0.00000 -0.00019 -0.00019 1.55107 A18 2.00289 -0.00001 0.00000 -0.00025 -0.00025 2.00265 A19 1.91902 0.00000 0.00000 -0.00017 -0.00017 1.91884 A20 1.57408 0.00000 0.00000 -0.00021 -0.00021 1.57387 A21 1.58582 0.00000 0.00000 -0.00005 -0.00005 1.58578 A22 2.09406 0.00000 0.00000 0.00018 0.00018 2.09424 A23 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A24 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A25 1.91872 0.00001 0.00000 0.00012 0.00012 1.91884 A26 1.58581 0.00000 0.00000 -0.00003 -0.00003 1.58578 A27 1.57390 -0.00001 0.00000 -0.00003 -0.00003 1.57387 A28 2.09468 0.00000 0.00000 -0.00013 -0.00013 2.09455 A29 2.09396 0.00001 0.00000 0.00028 0.00028 2.09424 A30 2.01218 -0.00001 0.00000 -0.00019 -0.00019 2.01199 D1 -0.00035 0.00001 0.00000 0.00035 0.00035 0.00000 D2 2.96443 0.00000 0.00000 0.00023 0.00023 2.96467 D3 -2.96489 0.00000 0.00000 0.00022 0.00022 -2.96467 D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D5 -1.04281 0.00000 0.00000 -0.00027 -0.00027 -1.04308 D6 -2.95091 0.00000 0.00000 -0.00035 -0.00035 -2.95126 D7 0.60489 -0.00001 0.00000 -0.00070 -0.00070 0.60419 D8 1.91956 0.00000 0.00000 -0.00016 -0.00016 1.91940 D9 0.01147 0.00000 0.00000 -0.00024 -0.00024 0.01123 D10 -2.71593 0.00000 0.00000 -0.00059 -0.00059 -2.71651 D11 1.04327 -0.00001 0.00000 -0.00019 -0.00019 1.04308 D12 2.95091 0.00001 0.00000 0.00035 0.00035 2.95126 D13 -0.60414 0.00000 0.00000 -0.00005 -0.00005 -0.60419 D14 -1.91933 -0.00001 0.00000 -0.00007 -0.00007 -1.91940 D15 -0.01169 0.00001 0.00000 0.00047 0.00047 -0.01123 D16 2.71645 0.00000 0.00000 0.00006 0.00006 2.71651 D17 0.90436 0.00000 0.00000 0.00038 0.00038 0.90475 D18 3.03708 0.00000 0.00000 0.00044 0.00044 3.03753 D19 -1.23402 0.00000 0.00000 0.00046 0.00046 -1.23356 D20 3.05876 0.00001 0.00000 0.00060 0.00060 3.05936 D21 -1.09171 0.00001 0.00000 0.00066 0.00066 -1.09105 D22 0.92037 0.00001 0.00000 0.00068 0.00068 0.92105 D23 -1.21636 0.00000 0.00000 0.00048 0.00048 -1.21588 D24 0.91636 0.00000 0.00000 0.00054 0.00054 0.91690 D25 2.92844 0.00000 0.00000 0.00056 0.00056 2.92900 D26 -0.90503 0.00001 0.00000 0.00029 0.00029 -0.90475 D27 1.23340 0.00000 0.00000 0.00016 0.00016 1.23356 D28 -3.03750 -0.00001 0.00000 -0.00003 -0.00003 -3.03753 D29 -3.05929 -0.00001 0.00000 -0.00007 -0.00007 -3.05936 D30 -0.92086 -0.00001 0.00000 -0.00019 -0.00019 -0.92105 D31 1.09143 -0.00002 0.00000 -0.00038 -0.00038 1.09105 D32 1.21568 0.00001 0.00000 0.00020 0.00020 1.21588 D33 -2.92908 0.00000 0.00000 0.00008 0.00008 -2.92900 D34 -0.91679 -0.00001 0.00000 -0.00011 -0.00011 -0.91690 D35 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D36 -1.80043 0.00000 0.00000 -0.00034 -0.00034 -1.80077 D37 1.78581 0.00000 0.00000 -0.00019 -0.00019 1.78562 D38 -1.78555 0.00000 0.00000 -0.00007 -0.00007 -1.78562 D39 2.69684 0.00000 0.00000 -0.00005 -0.00005 2.69679 D40 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D41 1.80132 0.00000 0.00000 -0.00055 -0.00055 1.80077 D42 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D43 -2.69642 0.00000 0.00000 -0.00037 -0.00037 -2.69679 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-5.564314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3818 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,5) 2.119 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,6) 2.1194 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3829 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1828 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3968 -DE/DX = 0.0 ! ! A3 A(3,1,7) 119.6418 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.19 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3906 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.6429 -DE/DX = 0.0 ! ! A7 A(1,3,5) 99.3478 -DE/DX = 0.0 ! ! A8 A(1,3,9) 119.9859 -DE/DX = 0.0 ! ! A9 A(1,3,16) 121.2484 -DE/DX = 0.0 ! ! A10 A(5,3,9) 101.6339 -DE/DX = 0.0 ! ! A11 A(5,3,16) 88.8854 -DE/DX = 0.0 ! ! A12 A(9,3,16) 114.747 -DE/DX = 0.0 ! ! A13 A(2,4,6) 99.3288 -DE/DX = 0.0 ! ! A14 A(2,4,10) 119.9886 -DE/DX = 0.0 ! ! A15 A(2,4,15) 121.2497 -DE/DX = 0.0 ! ! A16 A(6,4,10) 101.6218 -DE/DX = 0.0 ! ! A17 A(6,4,15) 88.8811 -DE/DX = 0.0 ! ! A18 A(10,4,15) 114.7573 -DE/DX = 0.0 ! ! A19 A(3,5,6) 109.9516 -DE/DX = 0.0 ! ! A20 A(3,5,11) 90.1883 -DE/DX = 0.0 ! ! A21 A(3,5,12) 90.8611 -DE/DX = 0.0 ! ! A22 A(6,5,11) 119.981 -DE/DX = 0.0 ! ! A23 A(6,5,12) 120.0099 -DE/DX = 0.0 ! ! A24 A(11,5,12) 115.2773 -DE/DX = 0.0 ! ! A25 A(4,6,5) 109.9346 -DE/DX = 0.0 ! ! A26 A(4,6,13) 90.8603 -DE/DX = 0.0 ! ! A27 A(4,6,14) 90.1781 -DE/DX = 0.0 ! ! A28 A(5,6,13) 120.0164 -DE/DX = 0.0 ! ! A29 A(5,6,14) 119.9753 -DE/DX = 0.0 ! ! A30 A(13,6,14) 115.2895 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0198 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 169.8495 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -169.8757 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0063 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -59.7487 -DE/DX = 0.0 ! ! D6 D(2,1,3,9) -169.0745 -DE/DX = 0.0 ! ! D7 D(2,1,3,16) 34.6574 -DE/DX = 0.0 ! ! D8 D(7,1,3,5) 109.9829 -DE/DX = 0.0 ! ! D9 D(7,1,3,9) 0.6571 -DE/DX = 0.0 ! ! D10 D(7,1,3,16) -155.6111 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) 59.775 -DE/DX = 0.0 ! ! D12 D(1,2,4,10) 169.0744 -DE/DX = 0.0 ! ! D13 D(1,2,4,15) -34.6144 -DE/DX = 0.0 ! ! D14 D(8,2,4,6) -109.9695 -DE/DX = 0.0 ! ! D15 D(8,2,4,10) -0.67 -DE/DX = 0.0 ! ! D16 D(8,2,4,15) 155.6411 -DE/DX = 0.0 ! ! D17 D(1,3,5,6) 51.8162 -DE/DX = 0.0 ! ! D18 D(1,3,5,11) 174.0121 -DE/DX = 0.0 ! ! D19 D(1,3,5,12) -70.7043 -DE/DX = 0.0 ! ! D20 D(9,3,5,6) 175.2538 -DE/DX = 0.0 ! ! D21 D(9,3,5,11) -62.5503 -DE/DX = 0.0 ! ! D22 D(9,3,5,12) 52.7333 -DE/DX = 0.0 ! ! D23 D(16,3,5,6) -69.6925 -DE/DX = 0.0 ! ! D24 D(16,3,5,11) 52.5034 -DE/DX = 0.0 ! ! D25 D(16,3,5,12) 167.787 -DE/DX = 0.0 ! ! D26 D(2,4,6,5) -51.8545 -DE/DX = 0.0 ! ! D27 D(2,4,6,13) 70.6685 -DE/DX = 0.0 ! ! D28 D(2,4,6,14) -174.0358 -DE/DX = 0.0 ! ! D29 D(10,4,6,5) -175.2843 -DE/DX = 0.0 ! ! D30 D(10,4,6,13) -52.7613 -DE/DX = 0.0 ! ! D31 D(10,4,6,14) 62.5344 -DE/DX = 0.0 ! ! D32 D(15,4,6,5) 69.6533 -DE/DX = 0.0 ! ! D33 D(15,4,6,13) -167.8237 -DE/DX = 0.0 ! ! D34 D(15,4,6,14) -52.528 -DE/DX = 0.0 ! ! D35 D(3,5,6,4) 0.021 -DE/DX = 0.0 ! ! D36 D(3,5,6,13) -103.1569 -DE/DX = 0.0 ! ! D37 D(3,5,6,14) 102.3192 -DE/DX = 0.0 ! ! D38 D(11,5,6,4) -102.3043 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) 154.5178 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) -0.0061 -DE/DX = 0.0 ! ! D41 D(12,5,6,4) 103.208 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) 0.0301 -DE/DX = 0.0 ! ! D43 D(12,5,6,14) -154.4937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RAM1|ZDO|C6H10|YQ711|04-Dec-2013|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||[No T itle]||0,1|C,0.5381882039,0.5287350682,1.8284824352|C,-0.6977795404,0. 9205214811,1.3072282727|C,1.5597455892,0.1003480726,1.0023868981|C,-0. 9418661264,0.8937677916,-0.0525687361|C,0.5985207462,-1.5571938125,0.0 97545118|C,-0.6247244842,-1.1696246966,-0.4180029707|H,0.6313941192,0. 4051367475,2.9193902077|H,-1.5314572126,1.0906155462,2.0073056546|H,2. 4540642373,-0.3704698669,1.4337641069|H,-1.9648460662,1.0307135846,-0. 429766408|H,1.4594001953,-1.6946451041,-0.5736540565|H,0.6442734664,-2 .1199623121,1.0411548494|H,-1.5519972874,-1.4236219278,0.1156888879|H, -0.7363874972,-0.9988266945,-1.4991351781|H,-0.1479010689,1.1225288346 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 15:53:46 2013.