Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4844. 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 23-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Ch air and Boat Structures\e_kl1111_QST3_opt+freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.428 -0.01767 1.12087 C 0.65813 0.65526 0.80509 C 1.98441 0.03119 0.44687 C 3.07234 0.37106 1.50171 C 4.39862 -0.253 1.14349 C 5.48474 0.41993 0.82771 H -1.3446 0.47599 1.38218 H 0.63818 1.732 0.80864 H 4.41857 -1.32975 1.13995 H 5.50355 1.49439 0.82029 H 6.40135 -0.07374 0.56641 H -0.44681 -1.09214 1.12829 H 2.31833 0.39828 -0.51862 H 1.87909 -1.04557 0.37183 H 3.17765 1.44782 1.57675 H 2.73842 0.00397 2.46721 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37569 0.00359 0.26027 C 0.95059 -0.62047 -0.09795 C 2.03672 0.05245 -0.41373 C -3.87603 -0.38514 -0.12056 C -2.7899 0.28778 -0.43634 C -1.46362 -0.33628 -0.79457 H -0.70961 -0.3635 1.22577 H 0.97054 -1.69722 -0.10149 H -2.80985 1.36453 -0.4328 H -1.56894 -1.41304 -0.8696 H -1.1297 0.03081 -1.76006 H -0.27037 1.08035 0.33531 H 2.95332 -0.44121 -0.67503 H 2.05552 1.12692 -0.42115 H -3.89483 -1.45961 -0.11314 H -4.79263 0.10852 0.14074 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04947 1.4311 0. C -2.64202 0.22486 0.31932 C -2.04947 -0.98143 -0.00035 C -2.04947 -0.98143 -2.1404 C -2.64202 0.22486 -2.46007 C -2.04947 1.4311 -2.14075 H -2.56835 2.34867 0.20523 H -3.70354 0.22484 0.49762 H -3.70354 0.22484 -2.63837 H -0.97816 1.50569 -2.16667 H -2.56835 2.34867 -2.34598 H -0.97816 1.50569 0.02591 H -2.56813 -1.89907 0.20523 H -0.97814 -1.05588 0.02567 H -0.97814 -1.05588 -2.16642 H -2.56813 -1.89907 -2.34598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.1408 5.9362 1.553 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 1.0747 1.0845 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.14 1.553 5.9362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 1.0845 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 1.0845 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 1.0747 1.0845 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3657 29.364 111.3452 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.648 121.8678 109.9785 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8733 121.823 109.9807 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0171 145.9645 108.3377 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3823 95.2485 109.4091 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.7031 116.3089 107.7024 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6696 124.81 124.81 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4742 119.6779 115.504 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4725 115.504 119.6779 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3794 111.3452 29.364 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6477 109.9785 121.8678 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8608 109.9807 121.823 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0361 108.3377 145.9645 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.388 109.4091 95.2485 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6957 107.7024 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3794 111.3452 29.364 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.388 109.4091 95.2485 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0361 108.3377 145.9645 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8608 109.9807 121.823 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6477 109.9785 121.8678 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6957 107.7024 116.3089 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6696 124.81 124.81 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4725 115.504 119.6779 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4742 119.6779 115.504 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3657 29.364 111.3452 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3823 95.2485 109.4091 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0171 145.9645 108.3377 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8733 121.823 109.9807 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.648 121.8678 109.9785 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.7031 116.3089 107.7024 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7844 26.8432 114.6749 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.9193 -152.0734 -64.2822 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 175.9614 179.0972 -125.2266 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.2577 0.1805 55.8163 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.3838 -1.0985 -6.7731 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9125 179.9849 174.2698 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 180.0 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1454 23.5666 58.2196 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.35 -135.0567 -58.9369 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.35 135.0567 58.9369 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.5047 -21.3767 -62.8435 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1454 -23.5666 -58.2196 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.5047 21.3767 62.8435 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7913 -114.6749 -26.8432 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0015 125.2266 -179.0972 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.3876 6.7731 1.0985 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.9127 64.2822 152.0734 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.2975 -55.8163 -0.1805 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9083 -174.2698 -179.9849 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1362 -58.2196 -23.5666 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3631 58.9369 135.0567 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3631 -58.9369 -135.0567 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.5007 62.8435 21.3767 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1362 58.2196 23.5666 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 -180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.5007 -62.8435 -21.3767 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7913 114.6749 26.8432 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.9127 -64.2822 -152.0734 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.3876 -6.7731 -1.0985 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9083 174.2698 179.9849 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.0015 -125.2266 179.0972 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.2975 55.8163 0.1805 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7844 -26.8432 -114.6749 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.3838 1.0985 6.7731 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -175.9614 -179.0972 125.2266 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.9193 152.0734 64.2822 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9125 -179.9849 -174.2698 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.2577 -0.1805 -55.8163 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049470 1.431095 0.000000 2 6 0 -2.642022 0.224859 0.319317 3 6 0 -2.049470 -0.981433 -0.000352 4 6 0 -2.049470 -0.981433 -2.140402 5 6 0 -2.642022 0.224859 -2.460071 6 6 0 -2.049470 1.431095 -2.140754 7 1 0 -2.568355 2.348674 0.205229 8 1 0 -3.703537 0.224844 0.497618 9 1 0 -3.703537 0.224844 -2.638372 10 1 0 -0.978162 1.505693 -2.166668 11 1 0 -2.568355 2.348674 -2.345983 12 1 0 -0.978162 1.505693 0.025914 13 1 0 -2.568131 -1.899067 0.205228 14 1 0 -0.978141 -1.055880 0.025668 15 1 0 -0.978141 -1.055880 -2.166422 16 1 0 -2.568131 -1.899067 -2.345982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.412528 1.381465 0.000000 4 C 3.225153 2.802941 2.140050 0.000000 5 C 2.803225 2.779388 2.802941 1.381465 0.000000 6 C 2.140754 2.803225 3.225153 2.412528 1.381335 7 H 1.073924 2.128152 3.376554 4.106195 3.408789 8 H 2.106799 1.076385 2.106897 3.339190 3.142410 9 H 3.339459 3.142410 3.339190 2.106897 1.076385 10 H 2.418205 3.254088 3.467913 2.708170 2.120154 11 H 2.571931 3.408789 4.106195 3.376554 2.128152 12 H 1.074215 2.120154 2.708170 3.467913 3.254088 13 H 3.376552 2.128271 1.073929 2.571583 3.408862 14 H 2.708034 2.120147 1.074228 2.417674 3.253873 15 H 3.467878 3.253873 2.417674 1.074228 2.120147 16 H 4.106412 3.408862 2.571583 1.073929 2.128271 6 7 8 9 10 6 C 0.000000 7 H 2.571931 0.000000 8 H 3.339459 2.425857 0.000000 9 H 2.106799 3.726306 3.135990 0.000000 10 H 1.074215 2.977453 4.020779 3.048073 0.000000 11 H 1.073924 2.551212 3.726306 2.425857 1.808725 12 H 2.418205 1.808725 3.048073 4.020779 2.192582 13 H 4.106412 4.247741 2.426033 3.726420 4.443679 14 H 3.467878 3.761916 3.048077 4.020590 3.371645 15 H 2.708034 4.443478 4.020590 3.048077 2.561573 16 H 3.376552 4.954996 3.726420 2.426033 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977453 0.000000 13 H 4.954996 3.761987 0.000000 14 H 4.443478 2.561573 1.808666 0.000000 15 H 3.761916 3.371645 2.977206 2.192090 0.000000 16 H 4.247741 4.443679 2.551210 2.977206 1.808666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178447 -1.206252 1.070377 2 6 0 0.414105 -0.000016 1.389694 3 6 0 -0.178447 1.206276 1.070025 4 6 0 -0.178447 1.206276 -1.070025 5 6 0 0.414105 -0.000016 -1.389694 6 6 0 -0.178447 -1.206252 -1.070377 7 1 0 0.340438 -2.123831 1.275606 8 1 0 1.475620 -0.000001 1.567995 9 1 0 1.475620 -0.000001 -1.567995 10 1 0 -1.249755 -1.280850 -1.096291 11 1 0 0.340438 -2.123831 -1.275606 12 1 0 -1.249755 -1.280850 1.096291 13 1 0 0.340214 2.123910 1.275605 14 1 0 -1.249776 1.280723 1.096045 15 1 0 -1.249776 1.280723 -1.096045 16 1 0 0.340214 2.123910 -1.275605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353192 3.7581369 2.3802023 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305728571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (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") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.602802023 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0017 ********************************************************************** 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') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (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 -- -11.16950 -11.16894 -11.16861 -11.16833 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52299 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31331 -0.29215 Alpha virt. eigenvalues -- 0.14574 0.17057 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38688 Alpha virt. eigenvalues -- 0.38929 0.42539 0.43030 0.48116 0.53559 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87170 0.96820 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00483 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09459 1.12962 1.16197 1.18648 Alpha virt. eigenvalues -- 1.25689 1.25811 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36843 1.37300 1.37381 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46722 1.47407 1.61226 1.78583 Alpha virt. eigenvalues -- 1.84897 1.86641 1.97375 2.11120 2.63437 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342000 0.439418 -0.105887 -0.020031 -0.032948 0.080939 2 C 0.439418 5.282053 0.439054 -0.032991 -0.086032 -0.032948 3 C -0.105887 0.439054 5.342123 0.081386 -0.032991 -0.020031 4 C -0.020031 -0.032991 0.081386 5.342123 0.439054 -0.105887 5 C -0.032948 -0.086032 -0.032991 0.439054 5.282053 0.439418 6 C 0.080939 -0.032948 -0.020031 -0.105887 0.439418 5.342000 7 H 0.392458 -0.044242 0.003247 0.000121 0.000418 -0.009486 8 H -0.043397 0.407760 -0.043397 0.000471 -0.000298 0.000472 9 H 0.000472 -0.000298 0.000471 -0.043397 0.407760 -0.043397 10 H -0.016243 -0.000078 0.000331 0.000917 -0.054296 0.395242 11 H -0.009486 0.000418 0.000121 0.003247 -0.044242 0.392458 12 H 0.395242 -0.054296 0.000917 0.000331 -0.000078 -0.016243 13 H 0.003247 -0.044221 0.392446 -0.009517 0.000419 0.000121 14 H 0.000920 -0.054301 0.395222 -0.016288 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016288 0.395222 -0.054301 0.000920 16 H 0.000121 0.000419 -0.009517 0.392446 -0.044221 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043397 0.000472 -0.016243 -0.009486 0.395242 2 C -0.044242 0.407760 -0.000298 -0.000078 0.000418 -0.054296 3 C 0.003247 -0.043397 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043397 0.000917 0.003247 0.000331 5 C 0.000418 -0.000298 0.407760 -0.054296 -0.044242 -0.000078 6 C -0.009486 0.000472 -0.043397 0.395242 0.392458 -0.016243 7 H 0.468325 -0.002363 -0.000007 0.000225 -0.000080 -0.023467 8 H -0.002363 0.469532 0.000041 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000041 0.469532 0.002369 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477300 -0.023467 -0.001571 11 H -0.000080 -0.000007 -0.002363 -0.023467 0.468325 0.000225 12 H -0.023467 0.002369 -0.000006 -0.001571 0.000225 0.477300 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000920 0.000332 0.000121 2 C -0.044221 -0.054301 -0.000075 0.000419 3 C 0.392446 0.395222 -0.016288 -0.009517 4 C -0.009517 -0.016288 0.395222 0.392446 5 C 0.000419 -0.000075 -0.054301 -0.044221 6 C 0.000121 0.000332 0.000920 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468339 -0.023466 0.000227 -0.000080 14 H -0.023466 0.477353 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477353 -0.023466 16 H -0.000080 0.000227 -0.023466 0.468339 Mulliken charges: 1 1 C -0.427159 2 C -0.219641 3 C -0.427208 4 C -0.427208 5 C -0.219641 6 C -0.427159 7 H 0.214944 8 H 0.208830 9 H 0.208830 10 H 0.217639 11 H 0.214944 12 H 0.217639 13 H 0.214947 14 H 0.217649 15 H 0.217649 16 H 0.214947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005424 2 C -0.010811 3 C 0.005387 4 C 0.005387 5 C -0.010811 6 C 0.005424 Electronic spatial extent (au): = 587.8031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1579 Y= -0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7162 ZZ= -44.8236 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7538 YY= 3.1768 ZZ= -5.9306 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4133 YYY= -0.0028 ZZZ= 0.0000 XYY= 1.4221 XXY= -0.0019 XXZ= 0.0000 XZZ= 2.2570 YZZ= 0.0034 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1447 YYYY= -307.7253 ZZZZ= -435.2152 XXXY= 0.0034 XXXZ= 0.0000 YYYX= 0.0018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2216 XXZZ= -75.9863 YYZZ= -116.5101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305728571D+02 E-N=-9.960072712743D+02 KE= 2.312136990038D+02 Symmetry A' KE= 1.154366066805D+02 Symmetry A" KE= 1.157770923234D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000119730 0.000008530 -0.000006435 2 6 0.000115911 0.000053852 0.000170442 3 6 -0.000066775 -0.000062950 -0.000161867 4 6 -0.000066775 -0.000062950 0.000161867 5 6 0.000115911 0.000053852 -0.000170442 6 6 -0.000119730 0.000008530 0.000006435 7 1 0.000026082 0.000001439 0.000064198 8 1 0.000013993 0.000000155 -0.000094023 9 1 0.000013993 0.000000155 0.000094023 10 1 0.000008156 -0.000007552 0.000011192 11 1 0.000026082 0.000001439 -0.000064198 12 1 0.000008156 -0.000007552 -0.000011192 13 1 0.000017395 0.000004609 0.000060206 14 1 0.000004968 0.000001918 0.000024647 15 1 0.000004968 0.000001918 -0.000024647 16 1 0.000017395 0.000004609 -0.000060206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170442 RMS 0.000068657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081725 RMS 0.000027555 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00677 0.01656 0.02413 0.02456 0.03766 Eigenvalues --- 0.04414 0.05015 0.05559 0.05669 0.06356 Eigenvalues --- 0.06658 0.06688 0.06887 0.06902 0.07407 Eigenvalues --- 0.07539 0.07991 0.08215 0.08283 0.08318 Eigenvalues --- 0.08816 0.09653 0.11739 0.14994 0.15009 Eigenvalues --- 0.15919 0.19283 0.22146 0.36435 0.36435 Eigenvalues --- 0.36701 0.36701 0.36702 0.36702 0.36738 Eigenvalues --- 0.36738 0.36738 0.36739 0.43676 0.46385 Eigenvalues --- 0.48275 0.488471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D11 D15 D29 D12 1 0.22391 0.22047 0.21958 0.21840 0.21613 D26 D30 D13 D8 D27 1 0.21552 0.21465 0.21447 0.21394 0.21178 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02594 0.02594 -0.00007 0.07539 2 R2 -0.59406 -0.59406 0.00000 0.01656 3 R3 0.00164 0.00164 -0.00004 0.02413 4 R4 0.00132 0.00132 0.00000 0.02456 5 R5 -0.00498 -0.00498 0.00003 0.03766 6 R6 0.00000 0.00000 0.00000 0.04414 7 R7 0.59778 0.59778 0.00002 0.05015 8 R8 -0.00162 -0.00162 0.00000 0.05559 9 R9 -0.00131 -0.00131 0.00005 0.05669 10 R10 -0.04217 -0.04217 -0.00001 0.06356 11 R11 -0.00131 -0.00131 0.00000 0.06658 12 R12 -0.00162 -0.00162 0.00002 0.06688 13 R13 0.02136 0.02136 0.00000 0.06887 14 R14 0.00000 0.00000 0.00000 0.06902 15 R15 0.00132 0.00132 0.00000 0.07407 16 R16 0.00164 0.00164 0.00000 0.00677 17 A1 0.11472 0.11472 0.00001 0.07991 18 A2 -0.01947 -0.01947 -0.00001 0.08215 19 A3 0.01089 0.01089 -0.00002 0.08283 20 A4 -0.07140 -0.07140 0.00000 0.08318 21 A5 0.02484 0.02484 0.00000 0.08816 22 A6 -0.02809 -0.02809 0.00000 0.09653 23 A7 -0.04067 -0.04067 -0.00004 0.11739 24 A8 0.01936 0.01936 0.00000 0.14994 25 A9 0.02269 0.02269 0.00000 0.15009 26 A10 -0.09126 -0.09126 0.00000 0.15919 27 A11 -0.02344 -0.02344 0.00000 0.19283 28 A12 -0.04828 -0.04828 0.00007 0.22146 29 A13 0.05698 0.05698 -0.00002 0.36435 30 A14 -0.00902 -0.00902 0.00000 0.36435 31 A15 0.09892 0.09892 0.00000 0.36701 32 A16 -0.13914 -0.13914 0.00000 0.36701 33 A17 -0.00657 -0.00657 0.00001 0.36702 34 A18 0.05796 0.05796 0.00000 0.36702 35 A19 0.12240 0.12240 0.00000 0.36738 36 A20 -0.02644 -0.02644 0.00000 0.36738 37 A21 -0.04646 -0.04646 0.00000 0.36738 38 A22 0.04100 0.04100 0.00000 0.36739 39 A23 -0.02775 -0.02775 0.00000 0.43676 40 A24 -0.01445 -0.01445 0.00000 0.46385 41 A25 0.11556 0.11556 0.00003 0.48275 42 A26 -0.00991 -0.00991 0.00001 0.48847 43 A27 -0.04295 -0.04295 0.000001000.00000 44 A28 -0.08699 -0.08699 0.000001000.00000 45 A29 0.07325 0.07325 0.000001000.00000 46 A30 -0.02635 -0.02635 0.000001000.00000 47 D1 0.10136 0.10136 0.000001000.00000 48 D2 0.09184 0.09184 0.000001000.00000 49 D3 0.08379 0.08379 0.000001000.00000 50 D4 0.07428 0.07428 0.000001000.00000 51 D5 -0.00024 -0.00024 0.000001000.00000 52 D6 -0.00975 -0.00975 0.000001000.00000 53 D7 -0.10855 -0.10855 0.000001000.00000 54 D8 -0.03429 -0.03429 0.000001000.00000 55 D9 0.00013 0.00013 0.000001000.00000 56 D10 -0.10272 -0.10272 0.000001000.00000 57 D11 -0.02846 -0.02846 0.000001000.00000 58 D12 0.00596 0.00596 0.000001000.00000 59 D13 -0.07101 -0.07101 0.000001000.00000 60 D14 0.00326 0.00326 0.000001000.00000 61 D15 0.03767 0.03767 0.000001000.00000 62 D16 0.06659 0.06659 0.000001000.00000 63 D17 0.07093 0.07093 0.000001000.00000 64 D18 -0.01451 -0.01451 0.000001000.00000 65 D19 0.07543 0.07543 0.000001000.00000 66 D20 0.07977 0.07977 0.000001000.00000 67 D21 -0.00568 -0.00568 0.000001000.00000 68 D22 -0.02056 -0.02056 0.000001000.00000 69 D23 0.08187 0.08187 0.000001000.00000 70 D24 0.03966 0.03966 0.000001000.00000 71 D25 -0.05879 -0.05879 0.000001000.00000 72 D26 0.04364 0.04364 0.000001000.00000 73 D27 0.00144 0.00144 0.000001000.00000 74 D28 0.04747 0.04747 0.000001000.00000 75 D29 0.14990 0.14990 0.000001000.00000 76 D30 0.10770 0.10770 0.000001000.00000 77 D31 -0.04977 -0.04977 0.000001000.00000 78 D32 -0.04248 -0.04248 0.000001000.00000 79 D33 0.00067 0.00067 0.000001000.00000 80 D34 0.00796 0.00796 0.000001000.00000 81 D35 -0.08798 -0.08798 0.000001000.00000 82 D36 -0.08069 -0.08069 0.000001000.00000 83 D37 -0.01489 -0.01489 0.000001000.00000 84 D38 0.01363 0.01363 0.000001000.00000 85 D39 -0.07741 -0.07741 0.000001000.00000 86 D40 -0.02487 -0.02487 0.000001000.00000 87 D41 0.00365 0.00365 0.000001000.00000 88 D42 -0.08739 -0.08739 0.000001000.00000 RFO step: Lambda0=7.539454401D-02 Lambda=-2.13459408D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04291211 RMS(Int)= 0.00078180 Iteration 2 RMS(Cart)= 0.00105757 RMS(Int)= 0.00026920 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00026920 ClnCor: largest displacement from symmetrization is 1.03D-01 for atom 15. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00003 0.00000 0.00852 0.00831 2.61865 R2 4.04544 0.00007 0.00000 -0.19514 -0.19513 3.85031 R3 2.02942 0.00000 0.00000 0.00054 0.00054 2.02996 R4 2.02997 0.00001 0.00000 0.00043 0.00043 2.03041 R5 2.61059 0.00004 0.00000 -0.00164 -0.00163 2.60897 R6 2.03407 -0.00003 0.00000 0.00000 0.00000 2.03407 R7 4.04411 -0.00003 0.00000 0.19636 0.19635 4.24046 R8 2.02943 0.00000 0.00000 -0.00053 -0.00053 2.02890 R9 2.03000 0.00001 0.00000 -0.00043 -0.00043 2.02957 R10 2.61059 0.00004 0.00000 -0.01385 -0.01387 2.59672 R11 2.03000 0.00001 0.00000 -0.00043 -0.00043 2.02957 R12 2.02943 0.00000 0.00000 -0.00053 -0.00053 2.02890 R13 2.61034 -0.00003 0.00000 0.00702 0.00723 2.61758 R14 2.03407 -0.00003 0.00000 0.00000 0.00000 2.03407 R15 2.02997 0.00001 0.00000 0.00043 0.00043 2.03041 R16 2.02942 0.00000 0.00000 0.00054 0.00054 2.02996 A1 1.80407 -0.00001 0.00000 0.03768 0.03735 1.84143 A2 2.08825 0.00000 0.00000 -0.00640 -0.00623 2.08202 A3 2.07473 -0.00001 0.00000 0.00358 0.00316 2.07789 A4 1.76308 0.00005 0.00000 -0.02346 -0.02335 1.73973 A5 1.59492 -0.00001 0.00000 0.00816 0.00806 1.60298 A6 2.00195 0.00000 0.00000 -0.00923 -0.00927 1.99268 A7 2.12354 0.00008 0.00000 -0.01336 -0.01294 2.11060 A8 2.05031 -0.00005 0.00000 0.00636 0.00609 2.05640 A9 2.05028 -0.00004 0.00000 0.00745 0.00730 2.05758 A10 1.80431 0.00000 0.00000 -0.02998 -0.03018 1.77413 A11 2.08825 -0.00001 0.00000 -0.00770 -0.00781 2.08043 A12 2.07451 -0.00001 0.00000 -0.01586 -0.01587 2.05864 A13 1.76341 0.00004 0.00000 0.01872 0.01872 1.78213 A14 1.59502 0.00001 0.00000 -0.00296 -0.00357 1.59145 A15 2.00182 0.00000 0.00000 0.03249 0.03247 2.03429 A16 1.80431 0.00000 0.00000 -0.04571 -0.04537 1.75895 A17 1.59502 0.00001 0.00000 -0.00216 -0.00121 1.59382 A18 1.76341 0.00004 0.00000 0.01904 0.01854 1.78195 A19 2.07451 -0.00001 0.00000 0.04021 0.03971 2.11422 A20 2.08825 -0.00001 0.00000 -0.00869 -0.00859 2.07966 A21 2.00182 0.00000 0.00000 -0.01526 -0.01545 1.98637 A22 2.12354 0.00008 0.00000 0.01347 0.01310 2.13664 A23 2.05028 -0.00004 0.00000 -0.00912 -0.00897 2.04131 A24 2.05031 -0.00005 0.00000 -0.00475 -0.00449 2.04582 A25 1.80407 -0.00001 0.00000 0.03796 0.03818 1.84225 A26 1.59492 -0.00001 0.00000 -0.00326 -0.00300 1.59192 A27 1.76308 0.00005 0.00000 -0.01411 -0.01485 1.74823 A28 2.07473 -0.00001 0.00000 -0.02858 -0.02865 2.04608 A29 2.08825 0.00000 0.00000 0.02406 0.02388 2.11213 A30 2.00195 0.00000 0.00000 -0.00865 -0.00873 1.99322 D1 1.13070 -0.00003 0.00000 0.03329 0.03342 1.16413 D2 -1.63920 0.00000 0.00000 0.03017 0.03036 -1.60884 D3 3.07111 0.00002 0.00000 0.02752 0.02747 3.09858 D4 0.30120 0.00006 0.00000 0.02440 0.02441 0.32562 D5 -0.60011 -0.00001 0.00000 -0.00008 -0.00009 -0.60020 D6 2.91317 0.00003 0.00000 -0.00320 -0.00316 2.91002 D7 0.00000 0.00000 0.00000 -0.03566 -0.03592 -0.03592 D8 -2.09693 0.00001 0.00000 -0.01126 -0.01155 -2.10848 D9 2.17032 0.00001 0.00000 0.00004 -0.00028 2.17004 D10 -2.17032 -0.00001 0.00000 -0.03374 -0.03366 -2.20397 D11 2.01594 0.00000 0.00000 -0.00935 -0.00928 2.00665 D12 0.00000 0.00000 0.00000 0.00196 0.00198 0.00198 D13 2.09693 -0.00001 0.00000 -0.02332 -0.02317 2.07376 D14 0.00000 0.00000 0.00000 0.00107 0.00120 0.00120 D15 -2.01594 0.00000 0.00000 0.01238 0.01246 -2.00347 D16 -1.13082 0.00003 0.00000 0.02187 0.02208 -1.10875 D17 -3.07181 -0.00002 0.00000 0.02330 0.02336 -3.04844 D18 0.60018 0.00004 0.00000 -0.00477 -0.00445 0.59573 D19 1.63909 -0.00001 0.00000 0.02478 0.02489 1.66398 D20 -0.30190 -0.00006 0.00000 0.02620 0.02618 -0.27572 D21 -2.91310 0.00000 0.00000 -0.00186 -0.00164 -2.91474 D22 0.00000 0.00000 0.00000 -0.00675 -0.00632 -0.00632 D23 2.09677 -0.00001 0.00000 0.02689 0.02734 2.12412 D24 -2.17055 0.00000 0.00000 0.01303 0.01344 -2.15710 D25 2.17055 0.00000 0.00000 -0.01931 -0.01928 2.15127 D26 -2.01587 0.00000 0.00000 0.01434 0.01439 -2.00148 D27 0.00000 0.00000 0.00000 0.00047 0.00048 0.00048 D28 -2.09677 0.00001 0.00000 0.01559 0.01565 -2.08112 D29 0.00000 0.00000 0.00000 0.04924 0.04931 0.04931 D30 2.01587 0.00000 0.00000 0.03538 0.03541 2.05127 D31 1.13082 -0.00003 0.00000 -0.01635 -0.01656 1.11426 D32 -1.63909 0.00001 0.00000 -0.01395 -0.01427 -1.65336 D33 -0.60018 -0.00004 0.00000 0.00022 0.00076 -0.59942 D34 2.91310 0.00000 0.00000 0.00262 0.00305 2.91615 D35 3.07181 0.00002 0.00000 -0.02890 -0.02861 3.04319 D36 0.30190 0.00006 0.00000 -0.02651 -0.02632 0.27558 D37 -1.13070 0.00003 0.00000 -0.00489 -0.00438 -1.13508 D38 0.60011 0.00001 0.00000 0.00448 0.00430 0.60441 D39 -3.07111 -0.00002 0.00000 -0.02543 -0.02578 -3.09689 D40 1.63920 0.00000 0.00000 -0.00817 -0.00757 1.63163 D41 -2.91317 -0.00003 0.00000 0.00120 0.00111 -2.91207 D42 -0.30120 -0.00006 0.00000 -0.02871 -0.02897 -0.33018 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.150968 0.001800 NO RMS Displacement 0.042949 0.001200 NO Predicted change in Energy= 4.079106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046036 1.421634 -0.049782 2 6 0 -2.648782 0.230264 0.321140 3 6 0 -2.050333 -0.983269 0.046789 4 6 0 -2.034085 -0.983482 -2.197108 5 6 0 -2.635285 0.224162 -2.458602 6 6 0 -2.068005 1.432002 -2.087135 7 1 0 -2.553425 2.349034 0.141031 8 1 0 -3.709856 0.238990 0.501834 9 1 0 -3.697007 0.212589 -2.635288 10 1 0 -0.996443 1.502988 -2.121025 11 1 0 -2.576792 2.360911 -2.266539 12 1 0 -0.974259 1.493593 -0.026400 13 1 0 -2.580080 -1.890483 0.268260 14 1 0 -0.977946 -1.033909 0.076743 15 1 0 -0.965213 -1.086928 -2.214079 16 1 0 -2.561029 -1.890519 -2.425871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385731 0.000000 3 C 2.406846 1.380605 0.000000 4 C 3.224242 2.862272 2.243956 0.000000 5 C 2.753827 2.779781 2.842014 1.374127 0.000000 6 C 2.037497 2.753409 3.222961 2.418224 1.385161 7 H 1.074208 2.128549 3.371384 4.103934 3.358552 8 H 2.114527 1.076385 2.110687 3.403959 3.149461 9 H 3.297322 3.136806 3.366772 2.094732 1.076385 10 H 2.323426 3.211575 3.462886 2.695370 2.105981 11 H 2.465350 3.352748 4.100267 3.388852 2.146161 12 H 1.074445 2.126220 2.701507 3.459929 3.207190 13 H 3.369937 2.122518 1.073647 2.683058 3.451166 14 H 2.680768 2.109396 1.074000 2.507661 3.279860 15 H 3.485003 3.316132 2.509932 1.074000 2.137262 16 H 4.108695 3.471525 2.682901 1.073647 2.116238 6 7 8 9 10 6 C 0.000000 7 H 2.457906 0.000000 8 H 3.289637 2.433063 0.000000 9 H 2.107388 3.685122 3.137260 0.000000 10 H 1.074445 2.873479 3.979911 3.036880 0.000000 11 H 1.074208 2.407712 3.667461 2.450744 1.804081 12 H 2.333818 1.803767 3.055577 3.982540 2.094764 13 H 4.104755 4.241510 2.421901 3.755134 4.442098 14 H 3.457067 3.732368 3.043732 4.037593 3.356541 15 H 2.752685 4.458116 4.082562 3.054318 2.591775 16 H 3.375939 4.956092 3.798167 2.399452 3.749233 11 12 13 14 15 11 H 0.000000 12 H 2.887659 0.000000 13 H 4.949704 3.757321 0.000000 14 H 4.424034 2.529609 1.826809 0.000000 15 H 3.806250 3.383063 3.068469 2.291471 0.000000 16 H 4.254444 4.441567 2.694198 3.082694 1.799234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.054704 -1.166311 0.192088 2 6 0 1.392436 0.031436 -0.417491 3 6 0 1.081492 1.240305 0.172441 4 6 0 -1.161501 1.175504 0.183436 5 6 0 -1.386338 -0.043047 -0.410540 6 6 0 -0.981429 -1.235940 0.165419 7 1 0 1.273617 -2.091014 -0.308835 8 1 0 1.575989 0.021160 -1.478061 9 1 0 -1.560602 -0.043409 -1.472725 10 1 0 -1.015954 -1.301013 1.237336 11 1 0 -1.132528 -2.172904 -0.337759 12 1 0 1.077455 -1.230694 1.264361 13 1 0 1.277894 2.150152 -0.362652 14 1 0 1.107254 1.298662 1.244544 15 1 0 -1.184167 1.285259 1.251573 16 1 0 -1.415144 2.072125 -0.349906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421746 3.7528792 2.3799262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9111907594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707651 0.012039 -0.706403 -0.008996 Ang= 89.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724549. 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(RHF) = -231.603675626 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0016 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 0.002802492 0.014869436 -0.017994772 2 6 0.002864074 -0.027034272 -0.000864182 3 6 -0.008731771 0.017106775 0.018955255 4 6 -0.005453617 0.007762998 -0.015981974 5 6 -0.003564942 -0.020705016 -0.002029878 6 6 0.011530037 0.010847214 0.019161532 7 1 0.000632444 0.000013325 0.003651135 8 1 0.000288631 0.000134615 -0.000283100 9 1 -0.000279580 -0.000227196 -0.000237098 10 1 0.000419429 0.001847307 -0.005683390 11 1 -0.001124726 -0.001958758 -0.004182650 12 1 -0.000225391 -0.000893449 0.005917878 13 1 0.001879343 -0.001429601 -0.002541889 14 1 -0.000183647 -0.003021387 -0.005137024 15 1 0.000320659 0.003353544 0.004730636 16 1 -0.001173434 -0.000665536 0.002519520 ------------------------------------------------------------------- Cartesian Forces: Max 0.027034272 RMS 0.008693170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015710674 RMS 0.003608366 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01904 0.00591 0.01272 0.02413 0.02448 Eigenvalues --- 0.03760 0.04221 0.04635 0.05532 0.05652 Eigenvalues --- 0.06150 0.06569 0.06683 0.06878 0.06909 Eigenvalues --- 0.07405 0.07975 0.08057 0.08365 0.08738 Eigenvalues --- 0.08878 0.09647 0.11761 0.14988 0.15014 Eigenvalues --- 0.15978 0.19313 0.22112 0.36434 0.36435 Eigenvalues --- 0.36698 0.36701 0.36701 0.36702 0.36735 Eigenvalues --- 0.36738 0.36738 0.36738 0.43646 0.44622 Eigenvalues --- 0.46405 0.488381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A25 A10 A16 1 0.65568 -0.58101 0.12705 -0.11822 -0.11666 A1 D30 D39 D42 D3 1 0.11618 -0.10815 -0.09878 -0.09377 0.09374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02127 0.02127 0.00787 -0.01904 2 R2 -0.58101 -0.58101 0.00141 0.00591 3 R3 0.00182 0.00182 -0.00210 0.01272 4 R4 0.00150 0.00150 -0.00003 0.02413 5 R5 -0.02281 -0.02281 0.00029 0.02448 6 R6 0.00001 0.00001 0.00017 0.03760 7 R7 0.65568 0.65568 0.00260 0.04221 8 R8 -0.00157 -0.00157 -0.00217 0.04635 9 R9 -0.00125 -0.00125 0.00026 0.05532 10 R10 -0.02630 -0.02630 -0.00065 0.05652 11 R11 -0.00125 -0.00125 0.00219 0.06150 12 R12 -0.00157 -0.00157 -0.00116 0.06569 13 R13 0.02935 0.02935 -0.00030 0.06683 14 R14 0.00001 0.00001 0.00292 0.06878 15 R15 0.00150 0.00150 -0.00001 0.06909 16 R16 0.00182 0.00182 0.00030 0.07405 17 A1 0.11618 0.11618 0.00039 0.07975 18 A2 0.03653 0.03653 -0.00043 0.08057 19 A3 -0.04050 -0.04050 -0.00095 0.08365 20 A4 -0.05696 -0.05696 -0.00441 0.08738 21 A5 0.00750 0.00750 0.00127 0.08878 22 A6 -0.03829 -0.03829 0.00187 0.09647 23 A7 0.00234 0.00234 -0.00004 0.11761 24 A8 0.00111 0.00111 0.00030 0.14988 25 A9 -0.00191 -0.00191 0.00004 0.15014 26 A10 -0.11822 -0.11822 -0.00155 0.15978 27 A11 0.00376 0.00376 0.00108 0.19313 28 A12 0.09057 0.09057 0.00066 0.22112 29 A13 0.05746 0.05746 0.00032 0.36434 30 A14 -0.02600 -0.02600 -0.00002 0.36435 31 A15 -0.05013 -0.05013 0.00055 0.36698 32 A16 -0.11666 -0.11666 0.00003 0.36701 33 A17 -0.01696 -0.01696 0.00019 0.36701 34 A18 0.05090 0.05090 -0.00007 0.36702 35 A19 0.03911 0.03911 0.00051 0.36735 36 A20 0.05194 0.05194 0.00015 0.36738 37 A21 -0.05043 -0.05043 0.00004 0.36738 38 A22 -0.00230 -0.00230 -0.00009 0.36738 39 A23 -0.00231 -0.00231 0.00214 0.43646 40 A24 0.00639 0.00639 0.01407 0.44622 41 A25 0.12705 0.12705 -0.00213 0.46405 42 A26 -0.00045 -0.00045 -0.00003 0.48838 43 A27 -0.05868 -0.05868 0.000001000.00000 44 A28 -0.06071 -0.06071 0.000001000.00000 45 A29 0.05316 0.05316 0.000001000.00000 46 A30 -0.03726 -0.03726 0.000001000.00000 47 D1 0.06458 0.06458 0.000001000.00000 48 D2 0.06030 0.06030 0.000001000.00000 49 D3 0.09374 0.09374 0.000001000.00000 50 D4 0.08946 0.08946 0.000001000.00000 51 D5 -0.00072 -0.00072 0.000001000.00000 52 D6 -0.00500 -0.00500 0.000001000.00000 53 D7 -0.01127 -0.01127 0.000001000.00000 54 D8 0.03035 0.03035 0.000001000.00000 55 D9 0.07474 0.07474 0.000001000.00000 56 D10 -0.07200 -0.07200 0.000001000.00000 57 D11 -0.03038 -0.03038 0.000001000.00000 58 D12 0.01401 0.01401 0.000001000.00000 59 D13 -0.02790 -0.02790 0.000001000.00000 60 D14 0.01372 0.01372 0.000001000.00000 61 D15 0.05811 0.05811 0.000001000.00000 62 D16 0.06359 0.06359 0.000001000.00000 63 D17 0.07176 0.07176 0.000001000.00000 64 D18 -0.00799 -0.00799 0.000001000.00000 65 D19 0.06849 0.06849 0.000001000.00000 66 D20 0.07665 0.07665 0.000001000.00000 67 D21 -0.00309 -0.00309 0.000001000.00000 68 D22 -0.00674 -0.00674 0.000001000.00000 69 D23 0.01234 0.01234 0.000001000.00000 70 D24 -0.03748 -0.03748 0.000001000.00000 71 D25 -0.02687 -0.02687 0.000001000.00000 72 D26 -0.00779 -0.00779 0.000001000.00000 73 D27 -0.05761 -0.05761 0.000001000.00000 74 D28 -0.07740 -0.07740 0.000001000.00000 75 D29 -0.05832 -0.05832 0.000001000.00000 76 D30 -0.10815 -0.10815 0.000001000.00000 77 D31 -0.06535 -0.06535 0.000001000.00000 78 D32 -0.07210 -0.07210 0.000001000.00000 79 D33 0.01849 0.01849 0.000001000.00000 80 D34 0.01175 0.01175 0.000001000.00000 81 D35 -0.05980 -0.05980 0.000001000.00000 82 D36 -0.06655 -0.06655 0.000001000.00000 83 D37 -0.04807 -0.04807 0.000001000.00000 84 D38 0.00129 0.00129 0.000001000.00000 85 D39 -0.09878 -0.09878 0.000001000.00000 86 D40 -0.04306 -0.04306 0.000001000.00000 87 D41 0.00630 0.00630 0.000001000.00000 88 D42 -0.09377 -0.09377 0.000001000.00000 RFO step: Lambda0=2.834712875D-03 Lambda=-1.81618193D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.05655515 RMS(Int)= 0.00119605 Iteration 2 RMS(Cart)= 0.00155071 RMS(Int)= 0.00043037 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00043037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61865 0.01509 0.00000 0.01625 0.01632 2.63497 R2 3.85031 -0.00375 0.00000 0.17173 0.17196 4.02228 R3 2.02996 0.00036 0.00000 0.00017 0.00017 2.03012 R4 2.03041 -0.00016 0.00000 -0.00072 -0.00072 2.02969 R5 2.60897 -0.01571 0.00000 -0.01520 -0.01555 2.59342 R6 2.03407 -0.00033 0.00000 -0.00061 -0.00061 2.03346 R7 4.24046 0.00544 0.00000 -0.19377 -0.19400 4.04646 R8 2.02890 -0.00024 0.00000 -0.00004 -0.00004 2.02886 R9 2.02957 -0.00018 0.00000 -0.00002 -0.00002 2.02955 R10 2.59672 -0.01219 0.00000 -0.01089 -0.01065 2.58607 R11 2.02957 -0.00008 0.00000 0.00018 0.00018 2.02975 R12 2.02890 0.00060 0.00000 0.00155 0.00155 2.03045 R13 2.61758 0.01490 0.00000 0.01220 0.01225 2.62982 R14 2.03407 0.00032 0.00000 0.00061 0.00061 2.03469 R15 2.03041 0.00072 0.00000 0.00093 0.00093 2.03133 R16 2.02996 -0.00046 0.00000 -0.00138 -0.00138 2.02858 A1 1.84143 -0.00028 0.00000 -0.03484 -0.03463 1.80679 A2 2.08202 -0.00022 0.00000 -0.02244 -0.02257 2.05946 A3 2.07789 -0.00267 0.00000 -0.00111 -0.00050 2.07739 A4 1.73973 0.00239 0.00000 0.03272 0.03235 1.77208 A5 1.60298 0.00361 0.00000 0.03081 0.03046 1.63344 A6 1.99268 -0.00008 0.00000 0.01137 0.01049 2.00317 A7 2.11060 0.00166 0.00000 -0.00621 -0.00570 2.10490 A8 2.05640 -0.00048 0.00000 0.00371 0.00346 2.05986 A9 2.05758 -0.00101 0.00000 0.00503 0.00473 2.06231 A10 1.77413 -0.00077 0.00000 0.03285 0.03229 1.80642 A11 2.08043 0.00188 0.00000 0.01841 0.01867 2.09911 A12 2.05864 0.00205 0.00000 -0.04184 -0.04144 2.01720 A13 1.78213 -0.00183 0.00000 -0.02906 -0.02903 1.75310 A14 1.59145 -0.00261 0.00000 -0.01713 -0.01654 1.57491 A15 2.03429 -0.00145 0.00000 0.02840 0.02804 2.06232 A16 1.75895 0.00110 0.00000 0.03604 0.03639 1.79533 A17 1.59382 -0.00276 0.00000 -0.02157 -0.02181 1.57200 A18 1.78195 -0.00208 0.00000 -0.02426 -0.02394 1.75801 A19 2.11422 -0.00076 0.00000 -0.00211 -0.00202 2.11220 A20 2.07966 0.00079 0.00000 -0.02638 -0.02611 2.05356 A21 1.98637 0.00165 0.00000 0.03324 0.03296 2.01933 A22 2.13664 -0.00070 0.00000 0.00915 0.00863 2.14526 A23 2.04131 -0.00017 0.00000 -0.00451 -0.00413 2.03718 A24 2.04582 0.00087 0.00000 -0.00707 -0.00693 2.03889 A25 1.84225 -0.00105 0.00000 -0.04512 -0.04525 1.79700 A26 1.59192 0.00371 0.00000 0.04085 0.04124 1.63316 A27 1.74823 0.00330 0.00000 0.02980 0.02779 1.77602 A28 2.04608 0.00070 0.00000 0.02997 0.03041 2.07649 A29 2.11213 -0.00339 0.00000 -0.04966 -0.04930 2.06283 A30 1.99322 -0.00021 0.00000 0.01190 0.01098 2.00420 D1 1.16413 -0.00019 0.00000 -0.02097 -0.02133 1.14279 D2 -1.60884 -0.00050 0.00000 -0.02975 -0.02998 -1.63882 D3 3.09858 0.00250 0.00000 -0.01595 -0.01593 3.08265 D4 0.32562 0.00219 0.00000 -0.02473 -0.02458 0.30104 D5 -0.60020 -0.00333 0.00000 -0.03617 -0.03638 -0.63658 D6 2.91002 -0.00364 0.00000 -0.04495 -0.04503 2.86499 D7 -0.03592 0.00252 0.00000 0.02251 0.02188 -0.01403 D8 -2.10848 0.00075 0.00000 -0.01451 -0.01435 -2.12283 D9 2.17004 -0.00016 0.00000 -0.03831 -0.03919 2.13084 D10 -2.20397 0.00180 0.00000 0.04642 0.04651 -2.15746 D11 2.00665 0.00003 0.00000 0.00939 0.01028 2.01693 D12 0.00198 -0.00088 0.00000 -0.01440 -0.01456 -0.01258 D13 2.07376 0.00087 0.00000 0.02481 0.02412 2.09788 D14 0.00120 -0.00090 0.00000 -0.01222 -0.01211 -0.01092 D15 -2.00347 -0.00181 0.00000 -0.03601 -0.03696 -2.04043 D16 -1.10875 -0.00080 0.00000 -0.04345 -0.04304 -1.15179 D17 -3.04844 0.00114 0.00000 -0.03817 -0.03813 -3.08657 D18 0.59573 -0.00370 0.00000 -0.05662 -0.05683 0.53889 D19 1.66398 -0.00039 0.00000 -0.03495 -0.03465 1.62933 D20 -0.27572 0.00156 0.00000 -0.02966 -0.02973 -0.30545 D21 -2.91474 -0.00329 0.00000 -0.04812 -0.04843 -2.96317 D22 -0.00632 0.00041 0.00000 0.03836 0.03864 0.03232 D23 2.12412 -0.00086 0.00000 0.03631 0.03629 2.16040 D24 -2.15710 -0.00010 0.00000 0.06223 0.06249 -2.09461 D25 2.15127 0.00145 0.00000 0.06014 0.06005 2.21132 D26 -2.00148 0.00018 0.00000 0.05809 0.05770 -1.94378 D27 0.00048 0.00094 0.00000 0.08401 0.08390 0.08438 D28 -2.08112 -0.00095 0.00000 0.08118 0.08149 -1.99963 D29 0.04931 -0.00223 0.00000 0.07914 0.07914 0.12845 D30 2.05127 -0.00146 0.00000 0.10506 0.10534 2.15662 D31 1.11426 0.00020 0.00000 0.00483 0.00466 1.11892 D32 -1.65336 -0.00002 0.00000 0.01386 0.01360 -1.63976 D33 -0.59942 0.00302 0.00000 0.00835 0.00831 -0.59111 D34 2.91615 0.00280 0.00000 0.01738 0.01725 2.93340 D35 3.04319 -0.00127 0.00000 -0.01153 -0.01161 3.03159 D36 0.27558 -0.00148 0.00000 -0.00251 -0.00267 0.27291 D37 -1.13508 -0.00032 0.00000 0.00610 0.00635 -1.12873 D38 0.60441 0.00373 0.00000 0.03987 0.03957 0.64398 D39 -3.09689 -0.00191 0.00000 0.02946 0.02844 -3.06845 D40 1.63163 -0.00032 0.00000 -0.00242 -0.00203 1.62960 D41 -2.91207 0.00374 0.00000 0.03134 0.03119 -2.88088 D42 -0.33018 -0.00191 0.00000 0.02093 0.02006 -0.31012 Item Value Threshold Converged? Maximum Force 0.015711 0.000450 NO RMS Force 0.003608 0.000300 NO Maximum Displacement 0.181092 0.001800 NO RMS Displacement 0.056422 0.001200 NO Predicted change in Energy= 2.281899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043327 1.425202 -0.004336 2 6 0 -2.653787 0.212072 0.311746 3 6 0 -2.048096 -0.978118 -0.004490 4 6 0 -2.052909 -0.988020 -2.145757 5 6 0 -2.621138 0.217963 -2.454760 6 6 0 -2.031175 1.436541 -2.132768 7 1 0 -2.579040 2.330865 0.212222 8 1 0 -3.715537 0.210871 0.486663 9 1 0 -3.684326 0.222836 -2.624799 10 1 0 -0.961974 1.529526 -2.193164 11 1 0 -2.574925 2.336303 -2.349842 12 1 0 -0.974829 1.505732 0.069430 13 1 0 -2.545370 -1.908370 0.195577 14 1 0 -0.974168 -0.966756 -0.002538 15 1 0 -0.986274 -1.114357 -2.148866 16 1 0 -2.627700 -1.874713 -2.340350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394365 0.000000 3 C 2.403324 1.372377 0.000000 4 C 3.226362 2.800106 2.141295 0.000000 5 C 2.792108 2.766705 2.786182 1.368489 0.000000 6 C 2.128497 2.804036 3.218762 2.424694 1.391643 7 H 1.074296 2.122446 3.358308 4.105104 3.402781 8 H 2.124139 1.076062 2.106011 3.336362 3.138428 9 H 3.317437 3.112141 3.314446 2.087385 1.076710 10 H 2.443599 3.297346 3.501176 2.744161 2.131069 11 H 2.571789 3.406263 4.094339 3.371243 2.121441 12 H 1.074065 2.133349 2.706821 3.505440 3.277227 13 H 3.377086 2.126387 1.073627 2.563475 3.398723 14 H 2.620032 2.075941 1.073990 2.399484 3.182682 15 H 3.487941 3.254939 2.396743 1.074095 2.131063 16 H 4.085081 3.374754 2.568280 1.074466 2.095811 6 7 8 9 10 6 C 0.000000 7 H 2.568842 0.000000 8 H 3.346754 2.421016 0.000000 9 H 2.109048 3.703260 3.111642 0.000000 10 H 1.074934 3.007147 4.062319 3.050401 0.000000 11 H 1.073479 2.562073 3.723469 2.402731 1.810262 12 H 2.443426 1.809621 3.059776 4.030641 2.262756 13 H 4.107799 4.239401 2.438279 3.713997 4.475751 14 H 3.380974 3.673695 3.023446 3.954281 3.321207 15 H 2.756658 4.470033 4.018846 3.048620 2.644366 16 H 3.370955 4.919845 3.677642 2.365815 3.792776 11 12 13 14 15 11 H 0.000000 12 H 3.017123 0.000000 13 H 4.949472 3.760133 0.000000 14 H 4.356886 2.473535 1.842433 0.000000 15 H 3.804111 3.433051 2.925346 2.151432 0.000000 16 H 4.211358 4.468382 2.537486 3.003984 1.819089 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 1.090957 -1.181960 0.175787 2 6 0 1.384559 0.042979 -0.422191 3 6 0 1.040552 1.220778 0.192519 4 6 0 -1.100404 1.186024 0.176975 5 6 0 -1.381344 -0.020954 -0.403575 6 6 0 -1.036806 -1.237835 0.177082 7 1 0 1.329017 -2.078020 -0.366906 8 1 0 1.564577 0.057440 -1.482989 9 1 0 -1.546069 -0.019753 -1.467609 10 1 0 -1.100445 -1.341733 1.245089 11 1 0 -1.232362 -2.136974 -0.375786 12 1 0 1.161193 -1.270600 1.243881 13 1 0 1.223533 2.159465 -0.295395 14 1 0 1.037518 1.199740 1.266298 15 1 0 -1.111345 1.302611 1.244668 16 1 0 -1.310704 2.073628 -0.390836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368367 3.7768672 2.3897425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0749172265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005793 -0.000088 0.003929 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724561. 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(RHF) = -231.601701110 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0016 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 -0.007644458 -0.001435294 -0.005116399 2 6 0.001876483 0.002245926 0.000272261 3 6 0.000397540 0.006240921 0.007825146 4 6 -0.002039919 -0.004657818 -0.006028414 5 6 0.000505975 0.006655978 -0.001660914 6 6 -0.001650295 -0.003083343 0.006120965 7 1 0.001636077 0.001437588 -0.000496527 8 1 0.000018587 0.001036484 -0.000308008 9 1 0.000008832 0.000506938 -0.000032592 10 1 -0.000096746 -0.000096981 0.000967169 11 1 0.001060334 0.001483014 0.000278795 12 1 0.000267331 -0.000623222 -0.001008344 13 1 0.003285508 -0.000677025 -0.000224974 14 1 0.000062229 -0.007942110 0.000294430 15 1 -0.000925394 0.001035201 -0.001273348 16 1 0.003237915 -0.002126256 0.000390755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007942110 RMS 0.003096687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007373995 RMS 0.001735666 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00732 -0.00725 0.01222 0.02412 0.02448 Eigenvalues --- 0.03759 0.04183 0.04594 0.04974 0.05699 Eigenvalues --- 0.06424 0.06628 0.06707 0.06883 0.07053 Eigenvalues --- 0.07274 0.07889 0.08050 0.08254 0.08751 Eigenvalues --- 0.08856 0.09611 0.11637 0.15005 0.15025 Eigenvalues --- 0.15921 0.19327 0.22151 0.36434 0.36435 Eigenvalues --- 0.36698 0.36701 0.36702 0.36702 0.36735 Eigenvalues --- 0.36738 0.36738 0.36739 0.43620 0.44870 Eigenvalues --- 0.46365 0.488441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D29 D24 D23 D27 1 0.31458 0.30207 0.27987 0.26736 0.25832 D26 R2 D28 R7 D22 1 0.24581 -0.23542 0.22718 0.19250 0.19247 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00554 0.00554 0.01111 -0.00725 2 R2 -0.52151 -0.52151 -0.00028 -0.00732 3 R3 0.00175 0.00175 0.00105 0.01222 4 R4 0.00146 0.00146 0.00006 0.02412 5 R5 -0.01369 -0.01369 -0.00025 0.02448 6 R6 0.00003 0.00003 -0.00004 0.03759 7 R7 0.63304 0.63304 -0.00176 0.04183 8 R8 -0.00137 -0.00137 0.00097 0.04594 9 R9 -0.00107 -0.00107 0.00076 0.04974 10 R10 -0.02635 -0.02635 0.00029 0.05699 11 R11 -0.00108 -0.00108 0.00198 0.06424 12 R12 -0.00139 -0.00139 -0.00011 0.06628 13 R13 0.03920 0.03920 -0.00077 0.06707 14 R14 0.00001 0.00001 -0.00003 0.06883 15 R15 0.00143 0.00143 -0.00082 0.07053 16 R16 0.00178 0.00178 -0.00129 0.07274 17 A1 0.09323 0.09323 0.00060 0.07889 18 A2 0.05737 0.05737 -0.00066 0.08050 19 A3 -0.05373 -0.05373 -0.00040 0.08254 20 A4 -0.04385 -0.04385 -0.00130 0.08751 21 A5 0.00825 0.00825 -0.00184 0.08856 22 A6 -0.04169 -0.04169 -0.00051 0.09611 23 A7 0.02914 0.02914 0.00008 0.11637 24 A8 -0.01335 -0.01335 0.00056 0.15005 25 A9 -0.01385 -0.01385 -0.00111 0.15025 26 A10 -0.10150 -0.10150 0.00031 0.15921 27 A11 0.09970 0.09970 0.00081 0.19327 28 A12 -0.01897 -0.01897 0.00011 0.22151 29 A13 0.05692 0.05692 0.00001 0.36434 30 A14 -0.04034 -0.04034 -0.00003 0.36435 31 A15 -0.04719 -0.04719 0.00017 0.36698 32 A16 -0.10925 -0.10925 0.00021 0.36701 33 A17 0.00012 0.00012 -0.00042 0.36702 34 A18 0.03000 0.03000 0.00017 0.36702 35 A19 -0.05701 -0.05701 -0.00024 0.36735 36 A20 0.13848 0.13848 -0.00015 0.36738 37 A21 -0.04953 -0.04953 -0.00009 0.36738 38 A22 -0.02009 -0.02009 0.00052 0.36739 39 A23 -0.00041 -0.00041 -0.00143 0.43620 40 A24 0.02381 0.02381 -0.00311 0.44870 41 A25 0.14123 0.14123 -0.00028 0.46365 42 A26 -0.02506 -0.02506 0.00123 0.48844 43 A27 -0.04489 -0.04489 0.000001000.00000 44 A28 -0.05638 -0.05638 0.000001000.00000 45 A29 0.04714 0.04714 0.000001000.00000 46 A30 -0.03686 -0.03686 0.000001000.00000 47 D1 0.05363 0.05363 0.000001000.00000 48 D2 0.05072 0.05072 0.000001000.00000 49 D3 0.08837 0.08837 0.000001000.00000 50 D4 0.08546 0.08546 0.000001000.00000 51 D5 0.00562 0.00562 0.000001000.00000 52 D6 0.00271 0.00271 0.000001000.00000 53 D7 -0.02209 -0.02209 0.000001000.00000 54 D8 0.01495 0.01495 0.000001000.00000 55 D9 0.06746 0.06746 0.000001000.00000 56 D10 -0.10412 -0.10412 0.000001000.00000 57 D11 -0.06708 -0.06708 0.000001000.00000 58 D12 -0.01457 -0.01457 0.000001000.00000 59 D13 -0.05565 -0.05565 0.000001000.00000 60 D14 -0.01861 -0.01861 0.000001000.00000 61 D15 0.03390 0.03390 0.000001000.00000 62 D16 0.09344 0.09344 0.000001000.00000 63 D17 0.04700 0.04700 0.000001000.00000 64 D18 -0.01043 -0.01043 0.000001000.00000 65 D19 0.09648 0.09648 0.000001000.00000 66 D20 0.05004 0.05004 0.000001000.00000 67 D21 -0.00739 -0.00739 0.000001000.00000 68 D22 -0.07275 -0.07275 0.000001000.00000 69 D23 -0.14747 -0.14747 0.000001000.00000 70 D24 -0.19524 -0.19524 0.000001000.00000 71 D25 0.02116 0.02116 0.000001000.00000 72 D26 -0.05356 -0.05356 0.000001000.00000 73 D27 -0.10133 -0.10133 0.000001000.00000 74 D28 -0.02963 -0.02963 0.000001000.00000 75 D29 -0.10436 -0.10436 0.000001000.00000 76 D30 -0.15212 -0.15212 0.000001000.00000 77 D31 -0.04778 -0.04778 0.000001000.00000 78 D32 -0.06305 -0.06305 0.000001000.00000 79 D33 0.03986 0.03986 0.000001000.00000 80 D34 0.02459 0.02459 0.000001000.00000 81 D35 -0.02181 -0.02181 0.000001000.00000 82 D36 -0.03708 -0.03708 0.000001000.00000 83 D37 -0.03056 -0.03056 0.000001000.00000 84 D38 0.00634 0.00634 0.000001000.00000 85 D39 -0.09084 -0.09084 0.000001000.00000 86 D40 -0.02021 -0.02021 0.000001000.00000 87 D41 0.01668 0.01668 0.000001000.00000 88 D42 -0.08049 -0.08049 0.000001000.00000 RFO step: Lambda0=8.064618923D-03 Lambda=-7.32941347D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.03643703 RMS(Int)= 0.00088469 Iteration 2 RMS(Cart)= 0.00106541 RMS(Int)= 0.00034503 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00034503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 -0.00263 0.00000 -0.02308 -0.02324 2.61173 R2 4.02228 -0.00613 0.00000 0.18806 0.18805 4.21033 R3 2.03012 0.00030 0.00000 -0.00164 -0.00164 2.02849 R4 2.02969 0.00015 0.00000 -0.00034 -0.00034 2.02935 R5 2.59342 0.00344 0.00000 0.01819 0.01829 2.61171 R6 2.03346 -0.00007 0.00000 0.00063 0.00063 2.03410 R7 4.04646 0.00737 0.00000 -0.20336 -0.20335 3.84311 R8 2.02886 -0.00098 0.00000 0.00246 0.00246 2.03132 R9 2.02955 -0.00002 0.00000 0.00078 0.00078 2.03033 R10 2.58607 0.00542 0.00000 0.02436 0.02426 2.61033 R11 2.02975 -0.00104 0.00000 0.00217 0.00217 2.03192 R12 2.03045 -0.00005 0.00000 -0.00054 -0.00054 2.02990 R13 2.62982 -0.00179 0.00000 -0.02824 -0.02809 2.60173 R14 2.03469 0.00000 0.00000 -0.00067 -0.00067 2.03401 R15 2.03133 -0.00016 0.00000 -0.00147 -0.00147 2.02986 R16 2.02858 0.00065 0.00000 -0.00067 -0.00067 2.02791 A1 1.80679 0.00225 0.00000 -0.03569 -0.03591 1.77089 A2 2.05946 0.00183 0.00000 0.00256 0.00241 2.06186 A3 2.07739 -0.00151 0.00000 0.01878 0.01750 2.09488 A4 1.77208 -0.00156 0.00000 0.00699 0.00697 1.77906 A5 1.63344 -0.00118 0.00000 -0.02768 -0.02716 1.60627 A6 2.00317 -0.00021 0.00000 0.01088 0.01050 2.01367 A7 2.10490 0.00038 0.00000 0.00468 0.00419 2.10909 A8 2.05986 -0.00142 0.00000 0.00202 0.00219 2.06205 A9 2.06231 0.00102 0.00000 -0.00790 -0.00760 2.05471 A10 1.80642 -0.00173 0.00000 0.03351 0.03347 1.83989 A11 2.09911 0.00092 0.00000 -0.02743 -0.02764 2.07146 A12 2.01720 0.00330 0.00000 0.01596 0.01488 2.03208 A13 1.75310 0.00064 0.00000 -0.00329 -0.00288 1.75022 A14 1.57491 -0.00011 0.00000 0.02495 0.02422 1.59913 A15 2.06232 -0.00374 0.00000 -0.01362 -0.01385 2.04847 A16 1.79533 -0.00129 0.00000 0.03960 0.03960 1.83493 A17 1.57200 0.00031 0.00000 0.01977 0.02010 1.59210 A18 1.75801 0.00085 0.00000 -0.00725 -0.00703 1.75098 A19 2.11220 -0.00104 0.00000 -0.01344 -0.01443 2.09777 A20 2.05356 0.00206 0.00000 -0.01462 -0.01493 2.03862 A21 2.01933 -0.00105 0.00000 0.00359 0.00324 2.02257 A22 2.14526 -0.00004 0.00000 -0.01007 -0.00967 2.13559 A23 2.03718 0.00091 0.00000 0.00616 0.00590 2.04308 A24 2.03889 -0.00097 0.00000 0.00523 0.00509 2.04398 A25 1.79700 0.00125 0.00000 -0.03722 -0.03703 1.75997 A26 1.63316 -0.00052 0.00000 -0.02567 -0.02566 1.60750 A27 1.77602 -0.00133 0.00000 0.00795 0.00815 1.78417 A28 2.07649 0.00010 0.00000 0.01485 0.01395 2.09044 A29 2.06283 0.00050 0.00000 0.00704 0.00647 2.06929 A30 2.00420 -0.00034 0.00000 0.00893 0.00863 2.01283 D1 1.14279 0.00013 0.00000 -0.01402 -0.01403 1.12876 D2 -1.63882 0.00000 0.00000 -0.00867 -0.00869 -1.64751 D3 3.08265 0.00056 0.00000 -0.02795 -0.02798 3.05467 D4 0.30104 0.00043 0.00000 -0.02260 -0.02265 0.27839 D5 -0.63658 0.00071 0.00000 0.03443 0.03485 -0.60173 D6 2.86499 0.00057 0.00000 0.03978 0.04019 2.90518 D7 -0.01403 0.00150 0.00000 -0.00731 -0.00694 -0.02098 D8 -2.12283 0.00129 0.00000 -0.00720 -0.00757 -2.13041 D9 2.13084 0.00201 0.00000 -0.01107 -0.01110 2.11975 D10 -2.15746 -0.00076 0.00000 0.00115 0.00159 -2.15587 D11 2.01693 -0.00097 0.00000 0.00126 0.00096 2.01789 D12 -0.01258 -0.00025 0.00000 -0.00261 -0.00256 -0.01514 D13 2.09788 0.00002 0.00000 -0.00415 -0.00340 2.09448 D14 -0.01092 -0.00018 0.00000 -0.00404 -0.00403 -0.01495 D15 -2.04043 0.00053 0.00000 -0.00791 -0.00755 -2.04798 D16 -1.15179 0.00054 0.00000 -0.00462 -0.00474 -1.15653 D17 -3.08657 0.00054 0.00000 -0.01134 -0.01108 -3.09766 D18 0.53889 0.00051 0.00000 0.04593 0.04610 0.58499 D19 1.62933 0.00018 0.00000 -0.00798 -0.00810 1.62123 D20 -0.30545 0.00018 0.00000 -0.01469 -0.01444 -0.31989 D21 -2.96317 0.00015 0.00000 0.04258 0.04274 -2.92043 D22 0.03232 0.00124 0.00000 -0.02547 -0.02554 0.00678 D23 2.16040 0.00006 0.00000 -0.02836 -0.02792 2.13249 D24 -2.09461 -0.00087 0.00000 -0.02120 -0.02106 -2.11568 D25 2.21132 0.00184 0.00000 -0.04391 -0.04409 2.16722 D26 -1.94378 0.00066 0.00000 -0.04681 -0.04647 -1.99025 D27 0.08438 -0.00027 0.00000 -0.03964 -0.03961 0.04477 D28 -1.99963 -0.00194 0.00000 -0.05289 -0.05336 -2.05299 D29 0.12845 -0.00311 0.00000 -0.05578 -0.05573 0.07272 D30 2.15662 -0.00404 0.00000 -0.04862 -0.04888 2.10774 D31 1.11892 -0.00181 0.00000 0.03537 0.03542 1.15434 D32 -1.63976 -0.00132 0.00000 0.03011 0.03018 -1.60957 D33 -0.59111 -0.00104 0.00000 -0.00960 -0.00929 -0.60040 D34 2.93340 -0.00054 0.00000 -0.01486 -0.01452 2.91888 D35 3.03159 -0.00072 0.00000 0.04559 0.04540 3.07698 D36 0.27291 -0.00023 0.00000 0.04033 0.04016 0.31307 D37 -1.12873 -0.00080 0.00000 0.01918 0.01952 -1.10921 D38 0.64398 -0.00062 0.00000 -0.02911 -0.02922 0.61476 D39 -3.06845 -0.00024 0.00000 0.03096 0.03119 -3.03726 D40 1.62960 -0.00092 0.00000 0.02463 0.02492 1.65452 D41 -2.88088 -0.00074 0.00000 -0.02366 -0.02382 -2.90470 D42 -0.31012 -0.00036 0.00000 0.03641 0.03659 -0.27353 Item Value Threshold Converged? Maximum Force 0.007374 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.116093 0.001800 NO RMS Displacement 0.036741 0.001200 NO Predicted change in Energy=-4.033729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034896 1.423461 0.041645 2 6 0 -2.647886 0.214234 0.310202 3 6 0 -2.052520 -0.978433 -0.054715 4 6 0 -2.042368 -0.977654 -2.088375 5 6 0 -2.626489 0.220278 -2.451465 6 6 0 -2.038977 1.436850 -2.186321 7 1 0 -2.571433 2.324704 0.269990 8 1 0 -3.710099 0.211021 0.484343 9 1 0 -3.689478 0.215348 -2.620484 10 1 0 -0.969921 1.533101 -2.227115 11 1 0 -2.589185 2.331324 -2.407184 12 1 0 -0.964606 1.503241 0.078255 13 1 0 -2.578473 -1.896678 0.134143 14 1 0 -0.979110 -1.007704 -0.018927 15 1 0 -0.972634 -1.084929 -2.105986 16 1 0 -2.606499 -1.870589 -2.284036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382067 0.000000 3 C 2.403890 1.382056 0.000000 4 C 3.209734 2.745983 2.033685 0.000000 5 C 2.830765 2.761757 2.740576 1.381329 0.000000 6 C 2.228010 2.845731 3.221415 2.416491 1.376778 7 H 1.073430 2.112238 3.359378 4.092354 3.440634 8 H 2.114781 1.076398 2.110202 3.288336 3.129420 9 H 3.359183 3.110279 3.269237 2.102228 1.076354 10 H 2.508678 3.315563 3.492727 2.733730 2.125572 11 H 2.669871 3.445243 4.095926 3.368973 2.111840 12 H 1.073884 2.132785 2.712921 3.465645 3.287451 13 H 3.365614 2.119378 1.074927 2.464062 3.342032 14 H 2.651210 2.094343 1.074405 2.326808 3.184185 15 H 3.468824 3.214384 2.320605 1.075244 2.134984 16 H 4.072626 3.328404 2.464287 1.074179 2.097655 6 7 8 9 10 6 C 0.000000 7 H 2.665569 0.000000 8 H 3.380496 2.410429 0.000000 9 H 2.098742 3.748900 3.104898 0.000000 10 H 1.074156 3.070343 4.075350 3.047492 0.000000 11 H 1.073123 2.677241 3.756735 2.394472 1.814277 12 H 2.507387 1.814788 3.061449 4.045589 2.305569 13 H 4.097318 4.223574 2.417770 3.644578 4.463896 14 H 3.434641 3.704580 3.032634 3.950955 3.366284 15 H 2.739144 4.452754 3.985349 3.055596 2.620832 16 H 3.357198 4.911697 3.635238 2.374273 3.777133 11 12 13 14 15 11 H 0.000000 12 H 3.082594 0.000000 13 H 4.932996 3.763926 0.000000 14 H 4.409673 2.512867 1.836210 0.000000 15 H 3.791403 3.386680 2.873297 2.088497 0.000000 16 H 4.203752 4.433843 2.418482 2.919535 1.821670 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 1.084878 -1.225862 0.183164 2 6 0 1.382757 -0.018152 -0.419175 3 6 0 1.042436 1.177653 0.184408 4 6 0 -0.990755 1.222427 0.187313 5 6 0 -1.378413 0.037607 -0.407659 6 6 0 -1.142798 -1.189221 0.171044 7 1 0 1.294973 -2.127727 -0.359746 8 1 0 1.560896 -0.010439 -1.480701 9 1 0 -1.543303 0.054742 -1.471170 10 1 0 -1.189734 -1.292993 1.239145 11 1 0 -1.381591 -2.074131 -0.387082 12 1 0 1.115690 -1.314914 1.252906 13 1 0 1.253789 2.095564 -0.333509 14 1 0 1.074857 1.197616 1.258138 15 1 0 -1.009957 1.321600 1.257801 16 1 0 -1.164245 2.123966 -0.370352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518333 3.7834267 2.3979042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3823061314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.000254 -0.000172 0.021761 Ang= 2.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724591. 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(RHF) = -231.602482309 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 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 -0.013118289 -0.012157860 0.017319498 2 6 0.003617947 0.025942445 0.001029102 3 6 0.003334047 -0.009003936 -0.014357344 4 6 0.000486817 -0.014403246 0.015278861 5 6 0.002401192 0.025463162 -0.002510798 6 6 -0.006607341 -0.010795824 -0.015212164 7 1 0.001539907 0.002500275 -0.002726632 8 1 0.000317995 0.001377825 -0.000338645 9 1 -0.000021534 -0.000110432 -0.000017605 10 1 0.000010919 -0.000233639 0.004989309 11 1 0.000971940 0.002105090 0.002402845 12 1 -0.000128361 -0.000937739 -0.004606434 13 1 0.004885786 -0.001024976 0.002811926 14 1 -0.000568692 -0.005896396 0.005574570 15 1 -0.001680730 0.000201577 -0.007374479 16 1 0.004558399 -0.003026325 -0.002262011 ------------------------------------------------------------------- Cartesian Forces: Max 0.025942445 RMS 0.008374360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018598529 RMS 0.003888402 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01766 -0.01139 0.01294 0.02413 0.02454 Eigenvalues --- 0.03762 0.04385 0.04918 0.05346 0.05784 Eigenvalues --- 0.05923 0.06632 0.06756 0.06878 0.06986 Eigenvalues --- 0.07347 0.07850 0.07964 0.08058 0.08821 Eigenvalues --- 0.08860 0.09579 0.11827 0.14986 0.15015 Eigenvalues --- 0.15933 0.19334 0.22131 0.36434 0.36435 Eigenvalues --- 0.36698 0.36701 0.36701 0.36703 0.36735 Eigenvalues --- 0.36736 0.36738 0.36740 0.43662 0.44764 Eigenvalues --- 0.46325 0.488411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D29 D14 A25 1 0.59943 -0.57367 0.15208 0.13641 -0.13533 A16 D23 D30 D8 D26 1 0.13275 0.11957 0.11454 0.11306 0.11047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00763 -0.00763 0.00432 -0.01766 2 R2 -0.59943 0.59943 -0.00535 -0.01139 3 R3 0.00155 -0.00155 0.00105 0.01294 4 R4 0.00124 -0.00124 0.00002 0.02413 5 R5 -0.00809 0.00809 -0.00027 0.02454 6 R6 0.00000 0.00000 -0.00050 0.03762 7 R7 0.57367 -0.57367 0.00103 0.04385 8 R8 -0.00163 0.00163 0.00275 0.04918 9 R9 -0.00133 0.00133 -0.00455 0.05346 10 R10 -0.03552 0.03552 0.00191 0.05784 11 R11 -0.00132 0.00132 0.00292 0.05923 12 R12 -0.00164 0.00164 0.00004 0.06632 13 R13 0.03655 -0.03655 -0.00127 0.06756 14 R14 0.00000 0.00000 0.00231 0.06878 15 R15 0.00125 -0.00125 0.00203 0.06986 16 R16 0.00154 -0.00154 -0.00066 0.07347 17 A1 0.09041 -0.09041 -0.00102 0.07850 18 A2 -0.03631 0.03631 -0.00036 0.07964 19 A3 -0.04495 0.04495 0.00042 0.08058 20 A4 -0.04567 0.04567 -0.00083 0.08821 21 A5 0.03187 -0.03187 -0.00020 0.08860 22 A6 0.04288 -0.04288 0.00041 0.09579 23 A7 0.00676 -0.00676 0.00208 0.11827 24 A8 -0.00386 0.00386 0.00070 0.14986 25 A9 -0.00347 0.00347 -0.00121 0.15015 26 A10 -0.09522 0.09522 0.00024 0.15933 27 A11 0.02417 -0.02417 -0.00010 0.19334 28 A12 0.05739 -0.05739 0.00166 0.22131 29 A13 0.04536 -0.04536 -0.00009 0.36434 30 A14 -0.03321 0.03321 -0.00013 0.36435 31 A15 -0.03918 0.03918 0.00006 0.36698 32 A16 -0.13275 0.13275 0.00018 0.36701 33 A17 0.02270 -0.02270 -0.00012 0.36701 34 A18 0.03712 -0.03712 -0.00074 0.36703 35 A19 -0.04079 0.04079 0.00003 0.36735 36 A20 0.05259 -0.05259 -0.00036 0.36736 37 A21 0.02776 -0.02776 -0.00004 0.36738 38 A22 -0.00200 0.00200 0.00065 0.36740 39 A23 -0.01344 0.01344 0.00319 0.43662 40 A24 0.01482 -0.01482 -0.01455 0.44764 41 A25 0.13533 -0.13533 0.00130 0.46325 42 A26 -0.02059 0.02059 0.00299 0.48841 43 A27 -0.04060 0.04060 0.000001000.00000 44 A28 0.04397 -0.04397 0.000001000.00000 45 A29 -0.06134 0.06134 0.000001000.00000 46 A30 -0.01935 0.01935 0.000001000.00000 47 D1 0.07536 -0.07536 0.000001000.00000 48 D2 0.07791 -0.07791 0.000001000.00000 49 D3 0.06352 -0.06352 0.000001000.00000 50 D4 0.06607 -0.06607 0.000001000.00000 51 D5 -0.00513 0.00513 0.000001000.00000 52 D6 -0.00257 0.00257 0.000001000.00000 53 D7 -0.05153 0.05153 0.000001000.00000 54 D8 -0.11306 0.11306 0.000001000.00000 55 D9 -0.08164 0.08164 0.000001000.00000 56 D10 -0.02915 0.02915 0.000001000.00000 57 D11 -0.09068 0.09068 0.000001000.00000 58 D12 -0.05926 0.05926 0.000001000.00000 59 D13 -0.07488 0.07488 0.000001000.00000 60 D14 -0.13641 0.13641 0.000001000.00000 61 D15 -0.10499 0.10499 0.000001000.00000 62 D16 0.07492 -0.07492 0.000001000.00000 63 D17 0.07211 -0.07211 0.000001000.00000 64 D18 0.00433 -0.00433 0.000001000.00000 65 D19 0.07229 -0.07229 0.000001000.00000 66 D20 0.06948 -0.06948 0.000001000.00000 67 D21 0.00169 -0.00169 0.000001000.00000 68 D22 -0.05854 0.05854 0.000001000.00000 69 D23 -0.11957 0.11957 0.000001000.00000 70 D24 -0.08204 0.08204 0.000001000.00000 71 D25 -0.04943 0.04943 0.000001000.00000 72 D26 -0.11047 0.11047 0.000001000.00000 73 D27 -0.07293 0.07293 0.000001000.00000 74 D28 -0.09104 0.09104 0.000001000.00000 75 D29 -0.15208 0.15208 0.000001000.00000 76 D30 -0.11454 0.11454 0.000001000.00000 77 D31 -0.04243 0.04243 0.000001000.00000 78 D32 -0.04360 0.04360 0.000001000.00000 79 D33 0.03078 -0.03078 0.000001000.00000 80 D34 0.02961 -0.02961 0.000001000.00000 81 D35 -0.05700 0.05700 0.000001000.00000 82 D36 -0.05817 0.05817 0.000001000.00000 83 D37 -0.03795 0.03795 0.000001000.00000 84 D38 0.03237 -0.03237 0.000001000.00000 85 D39 -0.05215 0.05215 0.000001000.00000 86 D40 -0.04251 0.04251 0.000001000.00000 87 D41 0.02780 -0.02780 0.000001000.00000 88 D42 -0.05672 0.05672 0.000001000.00000 RFO step: Lambda0=1.001026792D-03 Lambda=-1.37125410D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08725076 RMS(Int)= 0.00634808 Iteration 2 RMS(Cart)= 0.00584833 RMS(Int)= 0.00110473 Iteration 3 RMS(Cart)= 0.00004496 RMS(Int)= 0.00110366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 -0.01514 0.00000 -0.07721 -0.07745 2.53428 R2 4.21033 0.00516 0.00000 0.04298 0.04313 4.25346 R3 2.02849 0.00075 0.00000 -0.00085 -0.00085 2.02764 R4 2.02935 -0.00035 0.00000 -0.00149 -0.00149 2.02785 R5 2.61171 0.01860 0.00000 0.06951 0.06933 2.68104 R6 2.03410 -0.00037 0.00000 0.00032 0.00032 2.03441 R7 3.84311 -0.00046 0.00000 -0.01187 -0.01201 3.83110 R8 2.03132 -0.00102 0.00000 0.00414 0.00414 2.03545 R9 2.03033 -0.00022 0.00000 0.00018 0.00018 2.03051 R10 2.61033 0.01762 0.00000 0.06000 0.06007 2.67041 R11 2.03192 -0.00157 0.00000 0.00213 0.00213 2.03404 R12 2.02990 0.00053 0.00000 -0.00020 -0.00020 2.02970 R13 2.60173 -0.01104 0.00000 -0.05531 -0.05501 2.54672 R14 2.03401 0.00002 0.00000 -0.00133 -0.00133 2.03268 R15 2.02986 -0.00020 0.00000 -0.00227 -0.00227 2.02759 R16 2.02791 0.00076 0.00000 -0.00002 -0.00002 2.02789 A1 1.77089 0.00087 0.00000 -0.02263 -0.02485 1.74604 A2 2.06186 0.00285 0.00000 0.02367 0.02256 2.08442 A3 2.09488 -0.00070 0.00000 -0.01168 -0.01387 2.08102 A4 1.77906 -0.00223 0.00000 -0.03127 -0.02972 1.74934 A5 1.60627 -0.00302 0.00000 -0.05274 -0.05307 1.55321 A6 2.01367 -0.00014 0.00000 0.04052 0.03830 2.05196 A7 2.10909 0.00175 0.00000 0.02014 0.01898 2.12807 A8 2.06205 -0.00235 0.00000 -0.00233 -0.00183 2.06022 A9 2.05471 0.00068 0.00000 -0.01748 -0.01706 2.03765 A10 1.83989 -0.00122 0.00000 0.00683 0.00362 1.84351 A11 2.07146 0.00123 0.00000 -0.01883 -0.01951 2.05195 A12 2.03208 0.00025 0.00000 0.03342 0.03226 2.06434 A13 1.75022 0.00162 0.00000 0.04736 0.04878 1.79900 A14 1.59913 0.00362 0.00000 0.05700 0.05667 1.65581 A15 2.04847 -0.00376 0.00000 -0.07521 -0.07777 1.97070 A16 1.83493 -0.00127 0.00000 -0.00987 -0.01156 1.82337 A17 1.59210 0.00411 0.00000 0.10286 0.10445 1.69655 A18 1.75098 0.00206 0.00000 0.01447 0.01524 1.76622 A19 2.09777 -0.00283 0.00000 -0.09052 -0.09166 2.00611 A20 2.03862 0.00223 0.00000 0.03247 0.03201 2.07064 A21 2.02257 -0.00207 0.00000 0.00116 -0.00275 2.01983 A22 2.13559 0.00128 0.00000 -0.01338 -0.01455 2.12104 A23 2.04308 -0.00003 0.00000 -0.00925 -0.00882 2.03426 A24 2.04398 -0.00125 0.00000 0.02364 0.02421 2.06818 A25 1.75997 0.00022 0.00000 0.02032 0.01956 1.77953 A26 1.60750 -0.00232 0.00000 -0.09810 -0.09730 1.51019 A27 1.78417 -0.00243 0.00000 -0.01967 -0.01858 1.76558 A28 2.09044 0.00053 0.00000 0.06449 0.06347 2.15391 A29 2.06929 0.00181 0.00000 -0.01464 -0.01532 2.05397 A30 2.01283 -0.00021 0.00000 -0.00168 -0.00520 2.00763 D1 1.12876 -0.00019 0.00000 0.04263 0.04194 1.17070 D2 -1.64751 -0.00054 0.00000 0.04541 0.04536 -1.60215 D3 3.05467 -0.00114 0.00000 0.00008 -0.00117 3.05349 D4 0.27839 -0.00149 0.00000 0.00286 0.00225 0.28064 D5 -0.60173 0.00309 0.00000 0.12303 0.12294 -0.47880 D6 2.90518 0.00273 0.00000 0.12581 0.12636 3.03153 D7 -0.02098 0.00108 0.00000 -0.08894 -0.08908 -0.11006 D8 -2.13041 0.00106 0.00000 -0.13454 -0.13404 -2.26445 D9 2.11975 0.00224 0.00000 -0.10434 -0.10531 2.01444 D10 -2.15587 -0.00152 0.00000 -0.09445 -0.09423 -2.25010 D11 2.01789 -0.00153 0.00000 -0.14006 -0.13919 1.87870 D12 -0.01514 -0.00035 0.00000 -0.10985 -0.11045 -0.12560 D13 2.09448 -0.00029 0.00000 -0.11838 -0.11830 1.97618 D14 -0.01495 -0.00030 0.00000 -0.16398 -0.16325 -0.17820 D15 -2.04798 0.00088 0.00000 -0.13377 -0.13452 -2.18250 D16 -1.15653 -0.00025 0.00000 0.05300 0.05337 -1.10316 D17 -3.09766 -0.00205 0.00000 -0.00128 0.00014 -3.09752 D18 0.58499 0.00343 0.00000 0.13596 0.13591 0.72090 D19 1.62123 -0.00051 0.00000 0.05326 0.05296 1.67419 D20 -0.31989 -0.00231 0.00000 -0.00103 -0.00028 -0.32017 D21 -2.92043 0.00316 0.00000 0.13621 0.13550 -2.78494 D22 0.00678 0.00088 0.00000 -0.13018 -0.12993 -0.12316 D23 2.13249 -0.00098 0.00000 -0.19338 -0.19373 1.93876 D24 -2.11568 -0.00198 0.00000 -0.16847 -0.16746 -2.28314 D25 2.16722 0.00249 0.00000 -0.12692 -0.12724 2.03998 D26 -1.99025 0.00063 0.00000 -0.19011 -0.19104 -2.18129 D27 0.04477 -0.00037 0.00000 -0.16521 -0.16477 -0.12000 D28 -2.05299 -0.00035 0.00000 -0.18524 -0.18494 -2.23793 D29 0.07272 -0.00222 0.00000 -0.24844 -0.24874 -0.17602 D30 2.10774 -0.00322 0.00000 -0.22353 -0.22247 1.88527 D31 1.15434 -0.00140 0.00000 0.05287 0.05188 1.20622 D32 -1.60957 -0.00111 0.00000 0.04472 0.04415 -1.56542 D33 -0.60040 -0.00452 0.00000 -0.03145 -0.03019 -0.63059 D34 2.91888 -0.00422 0.00000 -0.03961 -0.03792 2.88095 D35 3.07698 0.00135 0.00000 0.07956 0.07844 -3.12776 D36 0.31307 0.00164 0.00000 0.07140 0.07071 0.38378 D37 -1.10921 -0.00097 0.00000 0.04135 0.04265 -1.06656 D38 0.61476 -0.00343 0.00000 -0.04446 -0.04492 0.56984 D39 -3.03726 0.00109 0.00000 0.05785 0.05876 -2.97850 D40 1.65452 -0.00101 0.00000 0.04283 0.04363 1.69815 D41 -2.90470 -0.00348 0.00000 -0.04298 -0.04393 -2.94863 D42 -0.27353 0.00104 0.00000 0.05933 0.05975 -0.21378 Item Value Threshold Converged? Maximum Force 0.018599 0.000450 NO RMS Force 0.003888 0.000300 NO Maximum Displacement 0.292133 0.001800 NO RMS Displacement 0.088818 0.001200 NO Predicted change in Energy=-4.756081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988789 1.414445 0.050716 2 6 0 -2.634943 0.268007 0.308910 3 6 0 -2.098717 -0.993988 -0.055328 4 6 0 -1.987750 -0.976482 -2.079545 5 6 0 -2.635964 0.220674 -2.458410 6 6 0 -2.095849 1.427498 -2.197534 7 1 0 -2.466708 2.349825 0.269678 8 1 0 -3.697292 0.312687 0.477465 9 1 0 -3.695685 0.159437 -2.632372 10 1 0 -1.038774 1.610732 -2.181750 11 1 0 -2.704305 2.294157 -2.371477 12 1 0 -0.917994 1.408219 -0.019206 13 1 0 -2.695884 -1.866943 0.148432 14 1 0 -1.047787 -1.162294 0.092201 15 1 0 -0.914291 -0.955135 -2.155725 16 1 0 -2.453845 -1.913263 -2.322086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341082 0.000000 3 C 2.413271 1.418745 0.000000 4 C 3.202271 2.769896 2.027331 0.000000 5 C 2.853004 2.767724 2.745694 1.413118 0.000000 6 C 2.250835 2.813770 3.233055 2.409300 1.347667 7 H 1.072981 2.088974 3.379665 4.100313 3.464736 8 H 2.077250 1.076565 2.132301 3.335085 3.123178 9 H 3.418698 3.128594 3.243740 2.124376 1.075649 10 H 2.434123 3.248700 3.525580 2.757658 2.135373 11 H 2.674486 3.360739 4.067330 3.360916 2.076430 12 H 1.073093 2.087021 2.676940 3.328088 3.211137 13 H 3.358130 2.141840 1.077116 2.501651 3.340263 14 H 2.743499 2.147507 1.074498 2.373717 3.307645 15 H 3.411427 3.245172 2.411647 1.076370 2.106728 16 H 4.113405 3.422407 2.471714 1.074071 2.146028 6 7 8 9 10 6 C 0.000000 7 H 2.659954 0.000000 8 H 3.311048 2.389026 0.000000 9 H 2.087232 3.837978 3.113611 0.000000 10 H 1.072954 2.931680 3.977947 3.060800 0.000000 11 H 1.073114 2.652404 3.609531 2.368107 1.810265 12 H 2.476455 1.835373 3.028427 4.012937 2.175361 13 H 4.088635 4.224732 2.421130 3.583112 4.502220 14 H 3.612248 3.792073 3.056775 4.022640 3.586169 15 H 2.659844 4.383531 4.035611 3.034076 2.569017 16 H 3.362195 4.989121 3.786621 2.436089 3.800087 11 12 13 14 15 11 H 0.000000 12 H 3.083663 0.000000 13 H 4.864644 3.730373 0.000000 14 H 4.556403 2.576197 1.793297 0.000000 15 H 3.715993 3.185933 3.051984 2.261394 0.000000 16 H 4.215157 4.323694 2.482778 2.893049 1.820964 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 1.123015 -1.187099 0.236780 2 6 0 1.379410 -0.042930 -0.414096 3 6 0 1.015802 1.220875 0.118279 4 6 0 -1.008171 1.203000 0.233546 5 6 0 -1.387923 0.003340 -0.409498 6 6 0 -1.125448 -1.201403 0.134473 7 1 0 1.341343 -2.124135 -0.238178 8 1 0 1.545761 -0.091426 -1.476624 9 1 0 -1.564125 0.060639 -1.469070 10 1 0 -1.107381 -1.380770 1.192174 11 1 0 -1.300324 -2.070345 -0.470450 12 1 0 1.055331 -1.176989 1.307689 13 1 0 1.217972 2.091722 -0.482496 14 1 0 1.165463 1.393075 1.168277 15 1 0 -1.082097 1.185545 1.307233 16 1 0 -1.252052 2.137980 -0.235458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5502701 3.7655711 2.3914565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2225140010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.005978 -0.001683 -0.010009 Ang= 1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724536. 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(RHF) = -231.607998908 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0014 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 0.001189030 0.001940123 0.026863707 2 6 -0.004422791 -0.004811785 0.001013407 3 6 0.002028685 -0.006487243 -0.030569484 4 6 0.000341437 -0.001504229 0.030632211 5 6 -0.000130623 0.000549943 0.000490204 6 6 -0.007492024 0.006626081 -0.028562611 7 1 0.003027241 0.002530510 -0.003291963 8 1 0.000327569 -0.000101738 0.001248509 9 1 -0.000446367 0.001844936 -0.000263447 10 1 -0.000482020 -0.004453872 0.002488493 11 1 0.002048183 0.003787723 0.001668691 12 1 -0.000419154 0.003506138 -0.002338830 13 1 0.000697990 0.001094241 0.000969305 14 1 0.001104369 0.001462903 0.003417077 15 1 0.000195473 -0.005389782 -0.000762130 16 1 0.002433004 -0.000593949 -0.003003138 ------------------------------------------------------------------- Cartesian Forces: Max 0.030632211 RMS 0.008860377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021247808 RMS 0.003831739 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06942 0.00303 0.01324 0.02417 0.02457 Eigenvalues --- 0.03750 0.04336 0.04934 0.05630 0.05911 Eigenvalues --- 0.06255 0.06581 0.06811 0.06929 0.07236 Eigenvalues --- 0.07428 0.07941 0.08181 0.08281 0.08844 Eigenvalues --- 0.08937 0.09594 0.11874 0.14972 0.15057 Eigenvalues --- 0.15914 0.19293 0.22146 0.36434 0.36435 Eigenvalues --- 0.36698 0.36701 0.36701 0.36704 0.36735 Eigenvalues --- 0.36736 0.36738 0.36739 0.43643 0.46018 Eigenvalues --- 0.46592 0.488351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.59184 -0.55549 0.13726 0.13608 -0.12331 R13 D38 D21 D41 A25 1 -0.12054 -0.10987 0.10729 -0.10600 -0.10580 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03363 -0.12331 0.02955 -0.06942 2 R2 -0.54224 0.59184 0.00079 0.00303 3 R3 0.00138 0.00004 0.00029 0.01324 4 R4 0.00111 -0.00481 -0.00065 0.02417 5 R5 -0.00565 0.13726 -0.00037 0.02457 6 R6 0.00000 -0.00112 -0.00003 0.03750 7 R7 0.51941 -0.55549 0.00017 0.04336 8 R8 -0.00144 0.00325 -0.00020 0.04934 9 R9 -0.00119 0.00119 0.00019 0.05630 10 R10 -0.02866 0.13608 0.00449 0.05911 11 R11 -0.00118 -0.00026 0.00493 0.06255 12 R12 -0.00146 0.00355 0.00032 0.06581 13 R13 0.00307 -0.12054 -0.00166 0.06811 14 R14 -0.00001 -0.00091 -0.00160 0.06929 15 R15 0.00111 -0.00457 -0.00132 0.07236 16 R16 0.00138 0.00078 0.00277 0.07428 17 A1 0.13615 -0.10338 -0.00138 0.07941 18 A2 -0.08227 0.02260 0.00054 0.08181 19 A3 0.00923 0.02931 -0.00825 0.08281 20 A4 -0.05070 0.01314 0.00233 0.08844 21 A5 -0.00195 -0.08318 -0.00606 0.08937 22 A6 0.04316 0.01491 0.00561 0.09594 23 A7 -0.06729 0.00764 -0.00002 0.11874 24 A8 0.04525 0.00003 0.00114 0.14972 25 A9 0.02328 -0.00663 0.00098 0.15057 26 A10 -0.07369 0.09629 -0.00128 0.15914 27 A11 0.12116 -0.04395 0.00005 0.19293 28 A12 -0.04543 -0.05750 0.00133 0.22146 29 A13 0.00435 0.00263 -0.00034 0.36434 30 A14 -0.00389 0.10333 0.00024 0.36435 31 A15 -0.03382 -0.02935 -0.00152 0.36698 32 A16 -0.12673 0.09939 -0.00022 0.36701 33 A17 -0.01247 0.10291 -0.00064 0.36701 34 A18 0.04612 0.00108 0.00018 0.36704 35 A19 0.01485 -0.06449 -0.00083 0.36735 36 A20 0.07926 -0.04283 -0.00094 0.36736 37 A21 -0.03818 -0.01906 -0.00040 0.36738 38 A22 0.07352 0.01466 0.00156 0.36739 39 A23 -0.04665 -0.00891 -0.00045 0.43643 40 A24 -0.02919 -0.00381 0.00040 0.46018 41 A25 0.06674 -0.10580 0.00826 0.46592 42 A26 0.00566 -0.07579 0.01154 0.48835 43 A27 -0.01037 0.01312 0.000001000.00000 44 A28 0.06133 0.04050 0.000001000.00000 45 A29 -0.11973 0.01500 0.000001000.00000 46 A30 0.03939 0.01285 0.000001000.00000 47 D1 0.06234 -0.05321 0.000001000.00000 48 D2 0.05270 -0.05498 0.000001000.00000 49 D3 0.05942 -0.09623 0.000001000.00000 50 D4 0.04978 -0.09800 0.000001000.00000 51 D5 -0.01576 0.09686 0.000001000.00000 52 D6 -0.02540 0.09510 0.000001000.00000 53 D7 -0.07272 0.01593 0.000001000.00000 54 D8 -0.14124 -0.00225 0.000001000.00000 55 D9 -0.18222 -0.00133 0.000001000.00000 56 D10 -0.01302 0.02139 0.000001000.00000 57 D11 -0.08154 0.00321 0.000001000.00000 58 D12 -0.12251 0.00413 0.000001000.00000 59 D13 -0.05279 0.02141 0.000001000.00000 60 D14 -0.12131 0.00323 0.000001000.00000 61 D15 -0.16229 0.00415 0.000001000.00000 62 D16 0.03791 -0.05699 0.000001000.00000 63 D17 0.01826 -0.10375 0.000001000.00000 64 D18 -0.03254 0.10427 0.000001000.00000 65 D19 0.05213 -0.05397 0.000001000.00000 66 D20 0.03249 -0.10073 0.000001000.00000 67 D21 -0.01831 0.10729 0.000001000.00000 68 D22 0.08622 0.00178 0.000001000.00000 69 D23 0.06195 -0.00220 0.000001000.00000 70 D24 0.02974 0.00810 0.000001000.00000 71 D25 0.19187 -0.00190 0.000001000.00000 72 D26 0.16761 -0.00588 0.000001000.00000 73 D27 0.13539 0.00443 0.000001000.00000 74 D28 0.15622 -0.00152 0.000001000.00000 75 D29 0.13196 -0.00551 0.000001000.00000 76 D30 0.09974 0.00480 0.000001000.00000 77 D31 -0.07366 0.04995 0.000001000.00000 78 D32 -0.05923 0.04524 0.000001000.00000 79 D33 0.00510 -0.10004 0.000001000.00000 80 D34 0.01952 -0.10475 0.000001000.00000 81 D35 -0.06462 0.09870 0.000001000.00000 82 D36 -0.05019 0.09399 0.000001000.00000 83 D37 -0.03739 0.04403 0.000001000.00000 84 D38 0.03027 -0.10987 0.000001000.00000 85 D39 -0.01790 0.08896 0.000001000.00000 86 D40 -0.05507 0.04790 0.000001000.00000 87 D41 0.01259 -0.10600 0.000001000.00000 88 D42 -0.03558 0.09282 0.000001000.00000 RFO step: Lambda0=1.087142085D-02 Lambda=-3.08259355D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.03057462 RMS(Int)= 0.00138526 Iteration 2 RMS(Cart)= 0.00113342 RMS(Int)= 0.00067282 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00067282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53428 0.00759 0.00000 0.06227 0.06241 2.59668 R2 4.25346 0.01862 0.00000 -0.18407 -0.18396 4.06950 R3 2.02764 0.00019 0.00000 0.00071 0.00071 2.02835 R4 2.02785 -0.00029 0.00000 0.00134 0.00134 2.02919 R5 2.68104 0.00557 0.00000 -0.04575 -0.04568 2.63536 R6 2.03441 -0.00013 0.00000 0.00000 0.00000 2.03441 R7 3.83110 -0.02125 0.00000 0.13991 0.13980 3.97090 R8 2.03545 -0.00109 0.00000 -0.00423 -0.00423 2.03122 R9 2.03051 0.00132 0.00000 0.00198 0.00198 2.03249 R10 2.67041 0.00996 0.00000 -0.03653 -0.03665 2.63375 R11 2.03404 0.00014 0.00000 -0.00050 -0.00050 2.03354 R12 2.02970 0.00014 0.00000 -0.00084 -0.00084 2.02886 R13 2.54672 0.00215 0.00000 0.04926 0.04917 2.59589 R14 2.03268 0.00038 0.00000 0.00125 0.00125 2.03393 R15 2.02759 -0.00120 0.00000 -0.00036 -0.00036 2.02723 R16 2.02789 0.00163 0.00000 0.00310 0.00310 2.03099 A1 1.74604 -0.00376 0.00000 0.03674 0.03670 1.78274 A2 2.08442 0.00379 0.00000 0.01825 0.01741 2.10183 A3 2.08102 0.00052 0.00000 -0.00927 -0.01085 2.07017 A4 1.74934 -0.00013 0.00000 0.00040 -0.00028 1.74905 A5 1.55321 -0.00098 0.00000 0.03679 0.03684 1.59004 A6 2.05196 -0.00257 0.00000 -0.03872 -0.03929 2.01267 A7 2.12807 0.00023 0.00000 -0.00255 -0.00244 2.12563 A8 2.06022 0.00014 0.00000 -0.00025 -0.00033 2.05989 A9 2.03765 -0.00031 0.00000 0.00422 0.00420 2.04185 A10 1.84351 0.00379 0.00000 -0.02764 -0.02745 1.81606 A11 2.05195 -0.00166 0.00000 0.02085 0.01978 2.07173 A12 2.06434 -0.00158 0.00000 0.01264 0.01060 2.07494 A13 1.79900 -0.00103 0.00000 -0.01676 -0.01646 1.78254 A14 1.65581 0.00129 0.00000 -0.04950 -0.04957 1.60624 A15 1.97070 0.00062 0.00000 0.02684 0.02533 1.99604 A16 1.82337 0.00327 0.00000 -0.02142 -0.02091 1.80246 A17 1.69655 0.00019 0.00000 -0.07049 -0.06957 1.62699 A18 1.76622 -0.00071 0.00000 -0.00520 -0.00478 1.76144 A19 2.00611 0.00133 0.00000 0.05690 0.05495 2.06106 A20 2.07064 -0.00082 0.00000 0.01625 0.01517 2.08581 A21 2.01983 -0.00229 0.00000 -0.01389 -0.01615 2.00367 A22 2.12104 0.00189 0.00000 0.00224 0.00213 2.12317 A23 2.03426 0.00020 0.00000 0.01024 0.01033 2.04459 A24 2.06818 -0.00188 0.00000 -0.01126 -0.01126 2.05692 A25 1.77953 -0.00407 0.00000 0.02443 0.02461 1.80414 A26 1.51019 -0.00140 0.00000 0.04282 0.04417 1.55437 A27 1.76558 0.00171 0.00000 0.00916 0.00835 1.77393 A28 2.15391 -0.00263 0.00000 -0.05926 -0.06060 2.09331 A29 2.05397 0.00394 0.00000 0.03505 0.03381 2.08778 A30 2.00763 0.00006 0.00000 -0.00854 -0.00976 1.99787 D1 1.17070 -0.00123 0.00000 0.00764 0.00745 1.17816 D2 -1.60215 -0.00137 0.00000 0.00236 0.00213 -1.60003 D3 3.05349 -0.00244 0.00000 0.03871 0.03888 3.09238 D4 0.28064 -0.00257 0.00000 0.03343 0.03356 0.31419 D5 -0.47880 0.00195 0.00000 -0.05438 -0.05410 -0.53290 D6 3.03153 0.00182 0.00000 -0.05966 -0.05943 2.97210 D7 -0.11006 -0.00066 0.00000 0.00413 0.00408 -0.10598 D8 -2.26445 0.00261 0.00000 0.05403 0.05350 -2.21095 D9 2.01444 0.00278 0.00000 0.05441 0.05402 2.06846 D10 -2.25010 -0.00343 0.00000 -0.02751 -0.02727 -2.27736 D11 1.87870 -0.00016 0.00000 0.02240 0.02215 1.90086 D12 -0.12560 0.00000 0.00000 0.02277 0.02268 -0.10292 D13 1.97618 -0.00061 0.00000 0.00475 0.00539 1.98158 D14 -0.17820 0.00265 0.00000 0.05465 0.05481 -0.12339 D15 -2.18250 0.00282 0.00000 0.05503 0.05534 -2.12716 D16 -1.10316 -0.00107 0.00000 0.01737 0.01739 -1.08577 D17 -3.09752 -0.00152 0.00000 0.04636 0.04679 -3.05073 D18 0.72090 0.00220 0.00000 -0.05465 -0.05509 0.66581 D19 1.67419 -0.00085 0.00000 0.02172 0.02178 1.69597 D20 -0.32017 -0.00130 0.00000 0.05071 0.05118 -0.26899 D21 -2.78494 0.00242 0.00000 -0.05030 -0.05069 -2.83563 D22 -0.12316 0.00011 0.00000 0.01462 0.01449 -0.10867 D23 1.93876 0.00251 0.00000 0.04410 0.04445 1.98321 D24 -2.28314 -0.00001 0.00000 0.00766 0.00817 -2.27497 D25 2.03998 -0.00052 0.00000 0.01716 0.01674 2.05673 D26 -2.18129 0.00188 0.00000 0.04663 0.04671 -2.13458 D27 -0.12000 -0.00064 0.00000 0.01019 0.01042 -0.10958 D28 -2.23793 0.00029 0.00000 0.02723 0.02660 -2.21134 D29 -0.17602 0.00270 0.00000 0.05671 0.05656 -0.11946 D30 1.88527 0.00018 0.00000 0.02026 0.02027 1.90555 D31 1.20622 0.00214 0.00000 -0.02153 -0.02216 1.18406 D32 -1.56542 0.00192 0.00000 -0.02285 -0.02346 -1.58888 D33 -0.63059 -0.00041 0.00000 0.05043 0.05135 -0.57924 D34 2.88095 -0.00062 0.00000 0.04911 0.05006 2.93101 D35 -3.12776 0.00310 0.00000 -0.03473 -0.03529 3.12014 D36 0.38378 0.00289 0.00000 -0.03605 -0.03658 0.34720 D37 -1.06656 0.00296 0.00000 -0.00975 -0.00885 -1.07541 D38 0.56984 -0.00218 0.00000 0.04405 0.04321 0.61305 D39 -2.97850 0.00185 0.00000 -0.05060 -0.05068 -3.02918 D40 1.69815 0.00362 0.00000 -0.00395 -0.00312 1.69503 D41 -2.94863 -0.00152 0.00000 0.04984 0.04894 -2.89969 D42 -0.21378 0.00251 0.00000 -0.04480 -0.04494 -0.25873 Item Value Threshold Converged? Maximum Force 0.021248 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.093950 0.001800 NO RMS Displacement 0.030567 0.001200 NO Predicted change in Energy= 4.369942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001678 1.421242 0.000999 2 6 0 -2.643680 0.245971 0.308791 3 6 0 -2.099077 -0.995823 -0.017081 4 6 0 -1.994590 -0.972276 -2.115660 5 6 0 -2.640009 0.215507 -2.454880 6 6 0 -2.100451 1.441483 -2.150127 7 1 0 -2.461496 2.365715 0.221529 8 1 0 -3.704021 0.281674 0.491513 9 1 0 -3.699369 0.163809 -2.637981 10 1 0 -1.037194 1.580841 -2.179993 11 1 0 -2.671631 2.333425 -2.332571 12 1 0 -0.928281 1.428633 -0.027528 13 1 0 -2.681028 -1.879910 0.170218 14 1 0 -1.036571 -1.136803 0.072399 15 1 0 -0.918576 -0.984153 -2.122733 16 1 0 -2.456925 -1.911757 -2.352927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374105 0.000000 3 C 2.419094 1.394574 0.000000 4 C 3.195188 2.789876 2.101310 0.000000 5 C 2.809378 2.763841 2.775390 1.393723 0.000000 6 C 2.153487 2.787584 3.238880 2.416325 1.373687 7 H 1.073357 2.129348 3.389428 4.101541 3.437794 8 H 2.106464 1.076562 2.113413 3.360342 3.133326 9 H 3.380460 3.131245 3.282499 2.114185 1.076309 10 H 2.390068 3.249110 3.527744 2.727481 2.123373 11 H 2.593542 3.366755 4.095510 3.381286 2.121682 12 H 1.073802 2.110544 2.692371 3.355843 3.208384 13 H 3.374575 2.130720 1.074875 2.553475 3.359106 14 H 2.734982 2.133247 1.075547 2.394259 3.284341 15 H 3.386632 3.225135 2.414019 1.076104 2.124344 16 H 4.105740 3.431532 2.534396 1.073626 2.137561 6 7 8 9 10 6 C 0.000000 7 H 2.570858 0.000000 8 H 3.300736 2.441309 0.000000 9 H 2.104042 3.815432 3.131717 0.000000 10 H 1.072766 2.900340 3.992085 3.050394 0.000000 11 H 1.074753 2.562933 3.640187 2.420073 1.805836 12 H 2.424783 1.814084 3.047893 4.011630 2.160587 13 H 4.093009 4.251607 2.412922 3.619363 4.494716 14 H 3.566373 3.784215 3.050087 4.015999 3.529711 15 H 2.698386 4.370101 4.024340 3.052230 2.568373 16 H 3.378228 4.992456 3.802266 2.435754 3.774094 11 12 13 14 15 11 H 0.000000 12 H 3.028389 0.000000 13 H 4.900636 3.749358 0.000000 14 H 4.527668 2.569664 1.807212 0.000000 15 H 3.758132 3.195546 3.027580 2.203595 0.000000 16 H 4.250657 4.347694 2.533278 2.915504 1.811065 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 1.022802 -1.237345 0.229403 2 6 0 1.378041 -0.076971 -0.415191 3 6 0 1.102250 1.178245 0.126297 4 6 0 -0.995621 1.239588 0.229642 5 6 0 -1.382154 0.064918 -0.413169 6 6 0 -1.127343 -1.171063 0.129451 7 1 0 1.205285 -2.191033 -0.228061 8 1 0 1.559679 -0.122535 -1.475341 9 1 0 -1.562519 0.121438 -1.472752 10 1 0 -1.163310 -1.306574 1.193016 11 1 0 -1.345335 -2.056278 -0.439729 12 1 0 0.993491 -1.241027 1.302799 13 1 0 1.325325 2.052674 -0.457629 14 1 0 1.196838 1.318029 1.188519 15 1 0 -1.002720 1.254299 1.305621 16 1 0 -1.194590 2.186770 -0.235042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5207067 3.7948814 2.3943826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0702916498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.001570 0.001408 0.019720 Ang= -2.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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(RHF) = -231.602728054 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0017 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 -0.002597297 -0.005107054 0.009443413 2 6 0.002269974 0.001029000 0.002741174 3 6 0.000863863 0.001094829 -0.008505555 4 6 -0.001504785 0.002850912 0.008097105 5 6 0.002623846 -0.000350240 -0.001901261 6 6 -0.001407098 -0.000098157 -0.009054708 7 1 -0.000311886 0.000002776 -0.000482607 8 1 0.000197303 0.001113922 -0.000550495 9 1 0.000028132 0.000331000 0.000265615 10 1 0.000652967 -0.001176004 -0.000086948 11 1 0.000089174 -0.000450275 0.000320605 12 1 0.000047036 0.000917100 -0.000019237 13 1 0.000702116 0.000154217 0.000731244 14 1 -0.000739382 0.000549492 0.000758384 15 1 -0.000993900 -0.000658882 -0.001233573 16 1 0.000079937 -0.000202636 -0.000523155 ------------------------------------------------------------------- Cartesian Forces: Max 0.009443413 RMS 0.002855490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008366643 RMS 0.001319157 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06335 0.00360 0.01347 0.02422 0.02457 Eigenvalues --- 0.03808 0.04360 0.04978 0.05540 0.05731 Eigenvalues --- 0.06196 0.06622 0.06872 0.07023 0.07270 Eigenvalues --- 0.07425 0.07911 0.08178 0.08310 0.08824 Eigenvalues --- 0.08867 0.09777 0.11800 0.14993 0.15099 Eigenvalues --- 0.15965 0.19318 0.22245 0.36434 0.36435 Eigenvalues --- 0.36700 0.36701 0.36703 0.36720 0.36736 Eigenvalues --- 0.36736 0.36738 0.36752 0.43596 0.46027 Eigenvalues --- 0.46678 0.494081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D38 1 0.58161 -0.53936 -0.15389 -0.14658 0.13064 D21 D5 D35 A1 D17 1 -0.12817 -0.12557 -0.11637 0.11614 0.11240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03262 0.10124 -0.00873 -0.06335 2 R2 -0.53483 -0.53936 0.00199 0.00360 3 R3 0.00141 0.00003 -0.00055 0.01347 4 R4 0.00114 0.00555 -0.00022 0.02422 5 R5 -0.00378 -0.14658 0.00006 0.02457 6 R6 0.00000 -0.00019 -0.00249 0.03808 7 R7 0.52902 0.58161 0.00007 0.04360 8 R8 -0.00143 -0.00505 0.00063 0.04978 9 R9 -0.00116 -0.00637 0.00071 0.05540 10 R10 -0.03159 -0.15389 0.00136 0.05731 11 R11 -0.00116 -0.00571 0.00254 0.06196 12 R12 -0.00144 -0.00233 0.00029 0.06622 13 R13 0.00328 0.11173 0.00029 0.06872 14 R14 0.00000 0.00015 0.00234 0.07023 15 R15 0.00114 0.00833 0.00140 0.07270 16 R16 0.00142 -0.00452 0.00056 0.07425 17 A1 0.13235 0.11614 -0.00019 0.07911 18 A2 -0.07991 -0.03263 0.00119 0.08178 19 A3 0.00084 -0.03849 -0.00044 0.08310 20 A4 -0.05112 -0.00900 -0.00127 0.08824 21 A5 0.00250 0.08792 -0.00100 0.08867 22 A6 0.04156 -0.02032 -0.00053 0.09777 23 A7 -0.06943 -0.01936 -0.00008 0.11800 24 A8 0.04550 -0.00825 0.00044 0.14993 25 A9 0.02571 0.02052 -0.00109 0.15099 26 A10 -0.07121 -0.08659 0.00078 0.15965 27 A11 0.12075 0.03787 -0.00081 0.19318 28 A12 -0.05173 0.04940 -0.00246 0.22245 29 A13 0.00586 -0.00689 -0.00013 0.36434 30 A14 -0.00566 -0.11055 -0.00020 0.36435 31 A15 -0.03572 0.02523 0.00009 0.36700 32 A16 -0.12983 -0.08344 0.00012 0.36701 33 A17 -0.00548 -0.10479 -0.00004 0.36703 34 A18 0.04912 -0.00823 -0.00097 0.36720 35 A19 0.00560 0.05040 -0.00019 0.36736 36 A20 0.07975 0.04130 0.00041 0.36736 37 A21 -0.04047 0.01289 -0.00009 0.36738 38 A22 0.07024 -0.02463 -0.00108 0.36752 39 A23 -0.04591 0.01316 0.00063 0.43596 40 A24 -0.02649 0.00395 0.00148 0.46027 41 A25 0.06993 0.10689 -0.00141 0.46678 42 A26 0.00610 0.09697 -0.00540 0.49408 43 A27 -0.00762 -0.01048 0.000001000.00000 44 A28 0.05654 -0.05062 0.000001000.00000 45 A29 -0.12007 -0.03005 0.000001000.00000 46 A30 0.03710 -0.01302 0.000001000.00000 47 D1 0.06760 0.03405 0.000001000.00000 48 D2 0.05580 0.05198 0.000001000.00000 49 D3 0.06191 0.08996 0.000001000.00000 50 D4 0.05011 0.10789 0.000001000.00000 51 D5 -0.01252 -0.12557 0.000001000.00000 52 D6 -0.02432 -0.10765 0.000001000.00000 53 D7 -0.07746 -0.00669 0.000001000.00000 54 D8 -0.14610 0.00689 0.000001000.00000 55 D9 -0.18484 -0.00024 0.000001000.00000 56 D10 -0.01941 -0.01026 0.000001000.00000 57 D11 -0.08806 0.00331 0.000001000.00000 58 D12 -0.12680 -0.00381 0.000001000.00000 59 D13 -0.05682 -0.00695 0.000001000.00000 60 D14 -0.12547 0.00662 0.000001000.00000 61 D15 -0.16421 -0.00051 0.000001000.00000 62 D16 0.03627 0.06234 0.000001000.00000 63 D17 0.01839 0.11240 0.000001000.00000 64 D18 -0.03208 -0.10485 0.000001000.00000 65 D19 0.05212 0.03903 0.000001000.00000 66 D20 0.03425 0.08908 0.000001000.00000 67 D21 -0.01623 -0.12817 0.000001000.00000 68 D22 0.08077 0.00908 0.000001000.00000 69 D23 0.05896 0.01325 0.000001000.00000 70 D24 0.02364 -0.00015 0.000001000.00000 71 D25 0.18767 0.01115 0.000001000.00000 72 D26 0.16586 0.01531 0.000001000.00000 73 D27 0.13053 0.00192 0.000001000.00000 74 D28 0.15017 0.00804 0.000001000.00000 75 D29 0.12836 0.01221 0.000001000.00000 76 D30 0.09303 -0.00119 0.000001000.00000 77 D31 -0.07092 -0.06745 0.000001000.00000 78 D32 -0.05770 -0.04585 0.000001000.00000 79 D33 0.01020 0.08854 0.000001000.00000 80 D34 0.02342 0.11014 0.000001000.00000 81 D35 -0.06293 -0.11637 0.000001000.00000 82 D36 -0.04971 -0.09477 0.000001000.00000 83 D37 -0.03568 -0.03459 0.000001000.00000 84 D38 0.03150 0.13064 0.000001000.00000 85 D39 -0.01746 -0.08268 0.000001000.00000 86 D40 -0.05271 -0.05454 0.000001000.00000 87 D41 0.01447 0.11069 0.000001000.00000 88 D42 -0.03449 -0.10263 0.000001000.00000 RFO step: Lambda0=1.180002413D-03 Lambda=-1.40042779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05357395 RMS(Int)= 0.00130126 Iteration 2 RMS(Cart)= 0.00153475 RMS(Int)= 0.00043710 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00043710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59668 -0.00467 0.00000 0.00631 0.00607 2.60275 R2 4.06950 0.00837 0.00000 -0.00418 -0.00420 4.06530 R3 2.02835 0.00004 0.00000 0.00092 0.00092 2.02927 R4 2.02919 0.00005 0.00000 0.00106 0.00106 2.03025 R5 2.63536 -0.00085 0.00000 -0.02711 -0.02692 2.60844 R6 2.03441 -0.00025 0.00000 -0.00090 -0.00090 2.03351 R7 3.97090 -0.00430 0.00000 0.09033 0.09036 4.06126 R8 2.03122 -0.00038 0.00000 -0.00248 -0.00248 2.02874 R9 2.03249 -0.00074 0.00000 -0.00406 -0.00406 2.02843 R10 2.63375 -0.00205 0.00000 -0.02928 -0.02947 2.60429 R11 2.03354 -0.00098 0.00000 -0.00536 -0.00536 2.02818 R12 2.02886 0.00026 0.00000 0.00090 0.00090 2.02976 R13 2.59589 -0.00227 0.00000 0.01192 0.01214 2.60803 R14 2.03393 -0.00009 0.00000 -0.00018 -0.00018 2.03375 R15 2.02723 0.00050 0.00000 0.00380 0.00380 2.03103 R16 2.03099 -0.00048 0.00000 -0.00264 -0.00264 2.02834 A1 1.78274 0.00015 0.00000 0.02932 0.02786 1.81060 A2 2.10183 0.00011 0.00000 -0.01196 -0.01213 2.08970 A3 2.07017 0.00021 0.00000 -0.00089 -0.00173 2.06844 A4 1.74905 0.00026 0.00000 0.01416 0.01480 1.76385 A5 1.59004 -0.00076 0.00000 0.01396 0.01442 1.60446 A6 2.01267 -0.00019 0.00000 -0.01426 -0.01484 1.99783 A7 2.12563 -0.00128 0.00000 -0.00770 -0.00877 2.11686 A8 2.05989 -0.00029 0.00000 -0.01297 -0.01266 2.04723 A9 2.04185 0.00132 0.00000 0.01331 0.01367 2.05552 A10 1.81606 0.00146 0.00000 -0.00338 -0.00436 1.81169 A11 2.07173 -0.00044 0.00000 0.01359 0.01348 2.08522 A12 2.07494 -0.00038 0.00000 -0.00153 -0.00159 2.07335 A13 1.78254 -0.00048 0.00000 -0.01830 -0.01757 1.76497 A14 1.60624 0.00041 0.00000 -0.01779 -0.01778 1.58846 A15 1.99604 0.00004 0.00000 0.00908 0.00863 2.00467 A16 1.80246 0.00194 0.00000 0.00939 0.00789 1.81035 A17 1.62699 0.00018 0.00000 -0.03170 -0.03107 1.59592 A18 1.76144 -0.00061 0.00000 -0.00307 -0.00261 1.75883 A19 2.06106 -0.00047 0.00000 0.01186 0.01185 2.07290 A20 2.08581 -0.00020 0.00000 0.00383 0.00412 2.08993 A21 2.00367 -0.00018 0.00000 -0.00302 -0.00340 2.00027 A22 2.12317 -0.00085 0.00000 -0.00237 -0.00275 2.12041 A23 2.04459 0.00055 0.00000 0.00488 0.00478 2.04938 A24 2.05692 0.00009 0.00000 -0.00821 -0.00799 2.04893 A25 1.80414 -0.00139 0.00000 0.00651 0.00584 1.80998 A26 1.55437 0.00029 0.00000 0.04676 0.04685 1.60122 A27 1.77393 0.00072 0.00000 -0.00403 -0.00323 1.77071 A28 2.09331 -0.00030 0.00000 -0.02218 -0.02254 2.07077 A29 2.08778 0.00015 0.00000 -0.00457 -0.00493 2.08285 A30 1.99787 0.00037 0.00000 0.00378 0.00327 2.00114 D1 1.17816 -0.00133 0.00000 -0.04507 -0.04508 1.13308 D2 -1.60003 -0.00081 0.00000 -0.02469 -0.02461 -1.62463 D3 3.09238 -0.00085 0.00000 -0.01222 -0.01263 3.07975 D4 0.31419 -0.00033 0.00000 0.00817 0.00785 0.32204 D5 -0.53290 -0.00059 0.00000 -0.07828 -0.07795 -0.61085 D6 2.97210 -0.00007 0.00000 -0.05790 -0.05747 2.91463 D7 -0.10598 0.00028 0.00000 0.07765 0.07824 -0.02775 D8 -2.21095 0.00069 0.00000 0.08735 0.08754 -2.12341 D9 2.06846 0.00019 0.00000 0.07354 0.07378 2.14225 D10 -2.27736 0.00000 0.00000 0.07447 0.07475 -2.20262 D11 1.90086 0.00041 0.00000 0.08418 0.08405 1.98491 D12 -0.10292 -0.00009 0.00000 0.07036 0.07029 -0.03262 D13 1.98158 0.00033 0.00000 0.08457 0.08499 2.06657 D14 -0.12339 0.00073 0.00000 0.09428 0.09429 -0.02909 D15 -2.12716 0.00023 0.00000 0.08047 0.08054 -2.04662 D16 -1.08577 -0.00030 0.00000 -0.02430 -0.02363 -1.10940 D17 -3.05073 -0.00050 0.00000 -0.00595 -0.00533 -3.05606 D18 0.66581 0.00094 0.00000 -0.04817 -0.04800 0.61782 D19 1.69597 -0.00112 0.00000 -0.04961 -0.04941 1.64656 D20 -0.26899 -0.00133 0.00000 -0.03126 -0.03111 -0.30010 D21 -2.83563 0.00011 0.00000 -0.07349 -0.07378 -2.90941 D22 -0.10867 0.00041 0.00000 0.08537 0.08549 -0.02318 D23 1.98321 0.00037 0.00000 0.09002 0.09000 2.07320 D24 -2.27497 0.00013 0.00000 0.07874 0.07893 -2.19604 D25 2.05673 0.00033 0.00000 0.09090 0.09093 2.14766 D26 -2.13458 0.00029 0.00000 0.09555 0.09544 -2.03915 D27 -0.10958 0.00005 0.00000 0.08428 0.08437 -0.02521 D28 -2.21134 0.00041 0.00000 0.09315 0.09329 -2.11804 D29 -0.11946 0.00036 0.00000 0.09780 0.09780 -0.02167 D30 1.90555 0.00012 0.00000 0.08652 0.08673 1.99227 D31 1.18406 -0.00009 0.00000 -0.05368 -0.05376 1.13030 D32 -1.58888 0.00050 0.00000 -0.03477 -0.03451 -1.62339 D33 -0.57924 -0.00129 0.00000 -0.02575 -0.02559 -0.60483 D34 2.93101 -0.00070 0.00000 -0.00684 -0.00634 2.92466 D35 3.12014 0.00041 0.00000 -0.04915 -0.04951 3.07063 D36 0.34720 0.00100 0.00000 -0.03024 -0.03026 0.31695 D37 -1.07541 0.00077 0.00000 -0.03148 -0.03053 -1.10595 D38 0.61305 0.00017 0.00000 0.02151 0.02150 0.63455 D39 -3.02918 0.00078 0.00000 -0.02884 -0.02823 -3.05740 D40 1.69503 0.00027 0.00000 -0.04787 -0.04720 1.64783 D41 -2.89969 -0.00033 0.00000 0.00512 0.00484 -2.89486 D42 -0.25873 0.00028 0.00000 -0.04523 -0.04489 -0.30362 Item Value Threshold Converged? Maximum Force 0.008367 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.161295 0.001800 NO RMS Displacement 0.053421 0.001200 NO Predicted change in Energy=-2.168987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042402 1.422362 0.004659 2 6 0 -2.645431 0.227895 0.331171 3 6 0 -2.064223 -0.981066 0.005725 4 6 0 -2.035749 -0.974305 -2.143202 5 6 0 -2.635380 0.221518 -2.474405 6 6 0 -2.059297 1.432023 -2.146518 7 1 0 -2.543236 2.347812 0.218780 8 1 0 -3.706989 0.242770 0.506780 9 1 0 -3.696294 0.210723 -2.654890 10 1 0 -0.988995 1.521129 -2.187219 11 1 0 -2.592401 2.340819 -2.351406 12 1 0 -0.969949 1.479949 0.032659 13 1 0 -2.595674 -1.892760 0.202984 14 1 0 -0.994701 -1.066048 0.038593 15 1 0 -0.964333 -1.035928 -2.156160 16 1 0 -2.539520 -1.899318 -2.353583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377318 0.000000 3 C 2.403527 1.380327 0.000000 4 C 3.218285 2.817715 2.149127 0.000000 5 C 2.817694 2.805600 2.814866 1.378130 0.000000 6 C 2.151265 2.816455 3.233446 2.406445 1.380110 7 H 1.073843 2.125352 3.369906 4.107671 3.432617 8 H 2.101051 1.076088 2.108912 3.361059 3.168005 9 H 3.358069 3.165622 3.341091 2.103218 1.076212 10 H 2.433875 3.280018 3.496584 2.706441 2.117085 11 H 2.587875 3.415183 4.107305 3.367974 2.123302 12 H 1.074364 2.112816 2.693466 3.448719 3.262311 13 H 3.366820 2.125109 1.073563 2.581020 3.411767 14 H 2.700188 2.117735 1.073396 2.419179 3.265702 15 H 3.445948 3.257323 2.426214 1.073266 2.115384 16 H 4.103899 3.426975 2.575933 1.074102 2.126436 6 7 8 9 10 6 C 0.000000 7 H 2.582150 0.000000 8 H 3.342036 2.422492 0.000000 9 H 2.104703 3.762269 3.161850 0.000000 10 H 1.074776 2.981258 4.034764 3.043904 0.000000 11 H 1.073354 2.570665 3.716630 2.418262 1.808247 12 H 2.436758 1.806394 3.040854 4.033214 2.220341 13 H 4.106342 4.240925 2.426479 3.715299 4.466444 14 H 3.485461 3.752981 3.047738 4.022885 3.412881 15 H 2.699967 4.425265 4.030940 3.044090 2.557365 16 H 3.372139 4.965398 3.759415 2.425115 3.759157 11 12 13 14 15 11 H 0.000000 12 H 3.009520 0.000000 13 H 4.944502 3.747954 0.000000 14 H 4.457744 2.546125 1.809307 0.000000 15 H 3.753817 3.334756 2.993492 2.195170 0.000000 16 H 4.240467 4.424607 2.557192 2.967038 1.807106 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 1.059985 -1.210371 0.189357 2 6 0 1.402712 -0.020195 -0.413156 3 6 0 1.090085 1.192859 0.166558 4 6 0 -1.058845 1.212007 0.188452 5 6 0 -1.402600 0.019996 -0.411702 6 6 0 -1.091090 -1.194116 0.165876 7 1 0 1.264468 -2.138557 -0.310440 8 1 0 1.581375 -0.037657 -1.474165 9 1 0 -1.579697 0.032493 -1.473169 10 1 0 -1.136135 -1.282249 1.236085 11 1 0 -1.305284 -2.100614 -0.367482 12 1 0 1.084009 -1.267815 1.261915 13 1 0 1.299941 2.101873 -0.364657 14 1 0 1.120703 1.277915 1.236141 15 1 0 -1.074336 1.274259 1.259798 16 1 0 -1.256521 2.139264 -0.316339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607170 3.7160443 2.3686836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6475807701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.000867 0.000844 -0.014514 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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(RHF) = -231.602575093 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0016 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 0.002564870 0.004906270 -0.000108713 2 6 -0.002724322 -0.001865633 -0.003592353 3 6 -0.000414258 -0.001690455 -0.000104375 4 6 0.000655318 -0.003722977 -0.000061273 5 6 -0.003082341 0.000522105 0.003726064 6 6 0.001774701 0.002052808 -0.000142935 7 1 -0.000277108 0.000196354 -0.000503597 8 1 -0.000200507 -0.000758213 0.000405046 9 1 -0.000185311 -0.000075974 -0.000392772 10 1 -0.000171650 0.000270056 0.001447019 11 1 0.000063763 0.000780906 0.000296046 12 1 0.000274200 0.000315443 -0.001300266 13 1 0.000329245 -0.000568217 0.000070011 14 1 0.000529757 -0.000279673 -0.000221749 15 1 0.000858190 -0.000137065 0.000421892 16 1 0.000005453 0.000054266 0.000061957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004906270 RMS 0.001518869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005242868 RMS 0.001069846 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07129 0.00290 0.01294 0.02411 0.02465 Eigenvalues --- 0.04150 0.04402 0.04831 0.05513 0.05753 Eigenvalues --- 0.06374 0.06636 0.06912 0.07078 0.07257 Eigenvalues --- 0.07646 0.08005 0.08211 0.08407 0.08830 Eigenvalues --- 0.08955 0.09744 0.11849 0.14882 0.14980 Eigenvalues --- 0.16028 0.19285 0.22497 0.36433 0.36438 Eigenvalues --- 0.36694 0.36701 0.36702 0.36718 0.36735 Eigenvalues --- 0.36737 0.36739 0.36750 0.43734 0.45138 Eigenvalues --- 0.46600 0.496791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 D21 R5 1 0.58273 -0.54926 0.13119 0.12886 0.12711 R13 R1 D18 D35 D36 1 -0.12593 -0.12506 0.12459 0.11112 0.10629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02396 -0.12506 -0.00064 -0.07129 2 R2 -0.64043 0.58273 0.00070 0.00290 3 R3 0.00163 -0.00227 -0.00015 0.01294 4 R4 0.00131 -0.00587 -0.00002 0.02411 5 R5 -0.02428 0.12711 0.00001 0.02465 6 R6 -0.00001 -0.00041 -0.00140 0.04150 7 R7 0.59897 -0.54926 0.00005 0.04402 8 R8 -0.00178 0.00395 0.00012 0.04831 9 R9 -0.00145 0.00313 -0.00027 0.05513 10 R10 -0.02639 0.13119 -0.00026 0.05753 11 R11 -0.00146 0.00156 -0.00057 0.06374 12 R12 -0.00177 0.00121 -0.00034 0.06636 13 R13 0.02491 -0.12593 -0.00067 0.06912 14 R14 -0.00001 -0.00211 -0.00107 0.07078 15 R15 0.00131 -0.00717 -0.00051 0.07257 16 R16 0.00162 0.00074 -0.00145 0.07646 17 A1 0.12208 -0.10322 0.00115 0.08005 18 A2 0.01287 0.02836 0.00139 0.08211 19 A3 -0.10973 0.03977 -0.00097 0.08407 20 A4 -0.05545 0.01119 -0.00125 0.08830 21 A5 0.01964 -0.08970 -0.00329 0.08955 22 A6 0.04822 0.02842 0.00016 0.09744 23 A7 0.00031 0.00560 0.00001 0.11849 24 A8 0.00231 0.00524 -0.00022 0.14882 25 A9 -0.00332 -0.00972 0.00089 0.14980 26 A10 -0.11918 0.09735 -0.00015 0.16028 27 A11 -0.03804 -0.04075 -0.00032 0.19285 28 A12 0.04521 -0.03865 0.00402 0.22497 29 A13 0.05752 0.00229 0.00000 0.36433 30 A14 -0.00607 0.10592 0.00031 0.36438 31 A15 0.03366 -0.02569 -0.00033 0.36694 32 A16 -0.12312 0.10000 -0.00011 0.36701 33 A17 -0.00341 0.09938 0.00017 0.36702 34 A18 0.05794 0.00125 0.00063 0.36718 35 A19 0.04469 -0.05744 0.00002 0.36735 36 A20 -0.03650 -0.03868 -0.00013 0.36737 37 A21 0.03312 -0.00645 0.00002 0.36739 38 A22 -0.00124 -0.00283 0.00094 0.36750 39 A23 -0.00354 -0.00098 -0.00037 0.43734 40 A24 0.00380 0.00509 0.00032 0.45138 41 A25 0.11595 -0.09865 -0.00107 0.46600 42 A26 0.02333 -0.09440 0.00752 0.49679 43 A27 -0.05091 0.00835 0.000001000.00000 44 A28 -0.03744 0.04884 0.000001000.00000 45 A29 -0.05550 0.02817 0.000001000.00000 46 A30 0.04723 0.02132 0.000001000.00000 47 D1 0.05469 -0.04955 0.000001000.00000 48 D2 0.05744 -0.05063 0.000001000.00000 49 D3 0.07835 -0.09504 0.000001000.00000 50 D4 0.08110 -0.09613 0.000001000.00000 51 D5 -0.00354 0.10477 0.000001000.00000 52 D6 -0.00079 0.10368 0.000001000.00000 53 D7 0.00860 0.00213 0.000001000.00000 54 D8 0.02026 -0.00321 0.000001000.00000 55 D9 -0.02725 -0.00364 0.000001000.00000 56 D10 -0.03129 0.00785 0.000001000.00000 57 D11 -0.01963 0.00251 0.000001000.00000 58 D12 -0.06714 0.00207 0.000001000.00000 59 D13 -0.07818 -0.00196 0.000001000.00000 60 D14 -0.06652 -0.00730 0.000001000.00000 61 D15 -0.11403 -0.00774 0.000001000.00000 62 D16 0.05883 -0.04636 0.000001000.00000 63 D17 0.08956 -0.09795 0.000001000.00000 64 D18 -0.00416 0.12459 0.000001000.00000 65 D19 0.05726 -0.04209 0.000001000.00000 66 D20 0.08799 -0.09368 0.000001000.00000 67 D21 -0.00573 0.12886 0.000001000.00000 68 D22 0.00831 -0.01282 0.000001000.00000 69 D23 0.03291 -0.02618 0.000001000.00000 70 D24 0.07294 -0.01053 0.000001000.00000 71 D25 -0.05737 -0.01738 0.000001000.00000 72 D26 -0.03277 -0.03074 0.000001000.00000 73 D27 0.00726 -0.01509 0.000001000.00000 74 D28 -0.01768 -0.01948 0.000001000.00000 75 D29 0.00692 -0.03284 0.000001000.00000 76 D30 0.04695 -0.01718 0.000001000.00000 77 D31 -0.05709 0.05751 0.000001000.00000 78 D32 -0.05508 0.05269 0.000001000.00000 79 D33 0.00535 -0.10100 0.000001000.00000 80 D34 0.00736 -0.10583 0.000001000.00000 81 D35 -0.08945 0.11112 0.000001000.00000 82 D36 -0.08744 0.10629 0.000001000.00000 83 D37 -0.07204 0.04841 0.000001000.00000 84 D38 0.01205 -0.10601 0.000001000.00000 85 D39 -0.06303 0.09362 0.000001000.00000 86 D40 -0.07560 0.05195 0.000001000.00000 87 D41 0.00849 -0.10248 0.000001000.00000 88 D42 -0.06660 0.09716 0.000001000.00000 RFO step: Lambda0=5.782534546D-06 Lambda=-6.38548002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750384 RMS(Int)= 0.00030658 Iteration 2 RMS(Cart)= 0.00038040 RMS(Int)= 0.00011629 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60275 0.00524 0.00000 0.01059 0.01069 2.61345 R2 4.06530 -0.00328 0.00000 -0.02049 -0.02048 4.04482 R3 2.02927 0.00020 0.00000 0.00078 0.00078 2.03005 R4 2.03025 0.00026 0.00000 0.00004 0.00004 2.03029 R5 2.60844 0.00207 0.00000 0.00552 0.00541 2.61385 R6 2.03351 0.00025 0.00000 0.00056 0.00056 2.03407 R7 4.06126 -0.00207 0.00000 -0.03184 -0.03184 4.02942 R8 2.02874 0.00033 0.00000 0.00076 0.00076 2.02950 R9 2.02843 0.00054 0.00000 0.00167 0.00167 2.03010 R10 2.60429 0.00348 0.00000 0.00991 0.01002 2.61431 R11 2.02818 0.00086 0.00000 0.00202 0.00202 2.03020 R12 2.02976 -0.00006 0.00000 0.00006 0.00006 2.02981 R13 2.60803 0.00327 0.00000 0.00434 0.00424 2.61227 R14 2.03375 0.00025 0.00000 0.00063 0.00063 2.03437 R15 2.03103 -0.00020 0.00000 -0.00076 -0.00076 2.03028 R16 2.02834 0.00057 0.00000 0.00152 0.00152 2.02986 A1 1.81060 -0.00116 0.00000 -0.00973 -0.00979 1.80081 A2 2.08970 0.00040 0.00000 -0.00041 -0.00055 2.08915 A3 2.06844 0.00045 0.00000 0.00776 0.00773 2.07618 A4 1.76385 -0.00013 0.00000 0.00121 0.00137 1.76522 A5 1.60446 -0.00015 0.00000 -0.01176 -0.01183 1.59263 A6 1.99783 -0.00008 0.00000 0.00356 0.00350 2.00133 A7 2.11686 0.00216 0.00000 0.00862 0.00847 2.12533 A8 2.04723 -0.00023 0.00000 0.00258 0.00263 2.04987 A9 2.05552 -0.00157 0.00000 -0.00547 -0.00554 2.04998 A10 1.81169 -0.00083 0.00000 -0.00932 -0.00970 1.80200 A11 2.08522 0.00031 0.00000 0.00644 0.00658 2.09179 A12 2.07335 0.00022 0.00000 -0.00287 -0.00290 2.07045 A13 1.76497 0.00020 0.00000 -0.00143 -0.00134 1.76363 A14 1.58846 0.00020 0.00000 0.00897 0.00918 1.59764 A15 2.00467 -0.00031 0.00000 -0.00266 -0.00270 2.00197 A16 1.81035 -0.00106 0.00000 -0.00772 -0.00779 1.80256 A17 1.59592 0.00028 0.00000 0.00082 0.00071 1.59663 A18 1.75883 0.00020 0.00000 0.00639 0.00655 1.76537 A19 2.07290 0.00014 0.00000 0.00296 0.00305 2.07595 A20 2.08993 0.00027 0.00000 -0.00289 -0.00296 2.08698 A21 2.00027 -0.00009 0.00000 0.00058 0.00057 2.00084 A22 2.12041 0.00201 0.00000 0.01033 0.01014 2.13056 A23 2.04938 -0.00085 0.00000 -0.00182 -0.00177 2.04761 A24 2.04893 -0.00077 0.00000 -0.00208 -0.00215 2.04679 A25 1.80998 -0.00052 0.00000 -0.01168 -0.01202 1.79796 A26 1.60122 -0.00056 0.00000 -0.00398 -0.00372 1.59750 A27 1.77071 -0.00022 0.00000 -0.00840 -0.00835 1.76236 A28 2.07077 0.00069 0.00000 0.00786 0.00770 2.07846 A29 2.08285 0.00021 0.00000 0.00372 0.00372 2.08657 A30 2.00114 -0.00021 0.00000 0.00139 0.00126 2.00239 D1 1.13308 0.00073 0.00000 -0.00325 -0.00349 1.12958 D2 -1.62463 0.00005 0.00000 -0.01856 -0.01878 -1.64341 D3 3.07975 -0.00006 0.00000 -0.00885 -0.00896 3.07078 D4 0.32204 -0.00074 0.00000 -0.02416 -0.02425 0.29779 D5 -0.61085 0.00144 0.00000 0.01385 0.01381 -0.59703 D6 2.91463 0.00076 0.00000 -0.00146 -0.00147 2.91316 D7 -0.02775 0.00023 0.00000 0.03938 0.03919 0.01144 D8 -2.12341 -0.00023 0.00000 0.03442 0.03431 -2.08910 D9 2.14225 0.00015 0.00000 0.03505 0.03495 2.17719 D10 -2.20262 0.00031 0.00000 0.04327 0.04316 -2.15946 D11 1.98491 -0.00015 0.00000 0.03831 0.03828 2.02319 D12 -0.03262 0.00023 0.00000 0.03893 0.03891 0.00629 D13 2.06657 0.00045 0.00000 0.04219 0.04212 2.10869 D14 -0.02909 -0.00001 0.00000 0.03723 0.03724 0.00815 D15 -2.04662 0.00037 0.00000 0.03786 0.03788 -2.00875 D16 -1.10940 -0.00062 0.00000 -0.03544 -0.03551 -1.14491 D17 -3.05606 -0.00043 0.00000 -0.03023 -0.03017 -3.08623 D18 0.61782 -0.00080 0.00000 -0.03127 -0.03133 0.58649 D19 1.64656 0.00035 0.00000 -0.01834 -0.01850 1.62806 D20 -0.30010 0.00053 0.00000 -0.01313 -0.01316 -0.31326 D21 -2.90941 0.00017 0.00000 -0.01418 -0.01432 -2.92373 D22 -0.02318 0.00007 0.00000 0.04123 0.04108 0.01790 D23 2.07320 0.00012 0.00000 0.04324 0.04315 2.11635 D24 -2.19604 0.00012 0.00000 0.04477 0.04468 -2.15137 D25 2.14766 0.00017 0.00000 0.04395 0.04387 2.19153 D26 -2.03915 0.00021 0.00000 0.04597 0.04594 -1.99321 D27 -0.02521 0.00021 0.00000 0.04749 0.04747 0.02226 D28 -2.11804 -0.00008 0.00000 0.04309 0.04303 -2.07501 D29 -0.02167 -0.00004 0.00000 0.04511 0.04510 0.02344 D30 1.99227 -0.00004 0.00000 0.04663 0.04663 2.03891 D31 1.13030 0.00072 0.00000 -0.00295 -0.00320 1.12710 D32 -1.62339 -0.00017 0.00000 -0.02091 -0.02110 -1.64449 D33 -0.60483 0.00097 0.00000 -0.00032 -0.00040 -0.60523 D34 2.92466 0.00008 0.00000 -0.01827 -0.01830 2.90636 D35 3.07063 0.00035 0.00000 -0.00183 -0.00194 3.06869 D36 0.31695 -0.00054 0.00000 -0.01979 -0.01984 0.29710 D37 -1.10595 -0.00070 0.00000 -0.03345 -0.03353 -1.13948 D38 0.63455 -0.00145 0.00000 -0.04246 -0.04259 0.59195 D39 -3.05740 -0.00017 0.00000 -0.01658 -0.01653 -3.07393 D40 1.64783 0.00017 0.00000 -0.01544 -0.01556 1.63227 D41 -2.89486 -0.00058 0.00000 -0.02445 -0.02462 -2.91948 D42 -0.30362 0.00070 0.00000 0.00143 0.00145 -0.30217 Item Value Threshold Converged? Maximum Force 0.005243 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.083412 0.001800 NO RMS Displacement 0.027603 0.001200 NO Predicted change in Energy=-3.292745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058139 1.434411 0.001136 2 6 0 -2.647361 0.222449 0.311926 3 6 0 -2.045854 -0.982224 -0.004562 4 6 0 -2.053671 -0.986960 -2.136818 5 6 0 -2.635879 0.226955 -2.455144 6 6 0 -2.038460 1.432845 -2.139200 7 1 0 -2.583891 2.349170 0.203189 8 1 0 -3.710084 0.216747 0.482764 9 1 0 -3.697557 0.234124 -2.633292 10 1 0 -0.966715 1.505560 -2.158087 11 1 0 -2.554902 2.351011 -2.349142 12 1 0 -0.987366 1.515903 0.034380 13 1 0 -2.554007 -1.904825 0.205171 14 1 0 -0.973668 -1.044431 0.020479 15 1 0 -0.983362 -1.074406 -2.168296 16 1 0 -2.583659 -1.898753 -2.340537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382977 0.000000 3 C 2.416672 1.383188 0.000000 4 C 3.230155 2.794903 2.132276 0.000000 5 C 2.797328 2.767098 2.795639 1.383433 0.000000 6 C 2.140427 2.800685 3.223243 2.419854 1.382353 7 H 1.074256 2.130445 3.380951 4.109322 3.401945 8 H 2.107983 1.076383 2.108241 3.324880 3.128151 9 H 3.326950 3.126877 3.334344 2.107106 1.076545 10 H 2.420436 3.251447 3.462843 2.719298 2.123484 11 H 2.571135 3.408901 4.106901 3.382064 2.128240 12 H 1.074383 2.122649 2.713402 3.480722 3.252186 13 H 3.382013 2.131996 1.073965 2.564707 3.410054 14 H 2.705754 2.119238 1.074280 2.413222 3.241617 15 H 3.486508 3.256106 2.412288 1.074336 2.122884 16 H 4.107260 3.396927 2.566328 1.074131 2.129436 6 7 8 9 10 6 C 0.000000 7 H 2.573700 0.000000 8 H 3.338850 2.427694 0.000000 9 H 2.105626 3.709352 3.116130 0.000000 10 H 1.074375 2.983715 4.020100 3.049569 0.000000 11 H 1.074158 2.552496 3.729506 2.422316 1.809316 12 H 2.415812 1.808790 3.049926 4.013050 2.192588 13 H 4.111193 4.254100 2.432004 3.733588 4.442433 14 H 3.454691 3.760681 3.048319 4.012079 3.353901 15 H 2.720365 4.461670 4.016243 3.048824 2.580040 16 H 3.381911 4.951302 3.703404 2.423972 3.773215 11 12 13 14 15 11 H 0.000000 12 H 2.972498 0.000000 13 H 4.963532 3.766287 0.000000 14 H 4.432203 2.560409 1.808828 0.000000 15 H 3.773052 3.400220 2.964771 2.189002 0.000000 16 H 4.249870 4.455139 2.545887 2.982672 1.808360 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 1.078605 -1.203070 0.172232 2 6 0 1.383631 0.011164 -0.415323 3 6 0 1.057660 1.213473 0.185846 4 6 0 -1.074548 1.204799 0.171252 5 6 0 -1.383379 -0.010758 -0.412642 6 6 0 -1.061751 -1.214981 0.185105 7 1 0 1.288079 -2.116236 -0.353385 8 1 0 1.557805 0.018554 -1.477494 9 1 0 -1.558104 -0.018434 -1.474886 10 1 0 -1.083583 -1.288433 1.256745 11 1 0 -1.264269 -2.134151 -0.332513 12 1 0 1.108960 -1.284971 1.243059 13 1 0 1.263195 2.137669 -0.321123 14 1 0 1.078903 1.275217 1.258141 15 1 0 -1.109976 1.291427 1.241504 16 1 0 -1.282317 2.115599 -0.358873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182103 3.7774904 2.3834567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8468575530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000284 -0.000023 -0.009175 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602751389 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0017 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 -0.000815479 -0.002333341 0.000878594 2 6 0.001376050 0.001207232 0.001513507 3 6 -0.000086988 0.001638532 -0.000727175 4 6 -0.000060944 0.001437103 0.000775741 5 6 0.001026488 0.000795517 -0.001688263 6 6 -0.001035825 -0.002200132 -0.001001806 7 1 -0.000043877 -0.000364013 -0.000050290 8 1 0.000044284 0.000004811 -0.000009900 9 1 0.000049114 -0.000012146 0.000186258 10 1 -0.000142406 -0.000257672 -0.000043815 11 1 0.000113085 -0.000161865 0.000066862 12 1 -0.000158212 -0.000195115 0.000101198 13 1 -0.000256258 0.000283703 -0.000002071 14 1 0.000026442 -0.000235100 0.000449537 15 1 -0.000047777 0.000153005 -0.000219099 16 1 0.000012304 0.000239483 -0.000229280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333341 RMS 0.000801541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002867292 RMS 0.000594762 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07059 -0.00045 0.01286 0.02360 0.02447 Eigenvalues --- 0.04105 0.04346 0.04810 0.05526 0.05773 Eigenvalues --- 0.06157 0.06634 0.06880 0.06929 0.07273 Eigenvalues --- 0.07640 0.07991 0.08161 0.08296 0.08833 Eigenvalues --- 0.09319 0.09682 0.11825 0.14983 0.15087 Eigenvalues --- 0.15890 0.19268 0.22984 0.36434 0.36438 Eigenvalues --- 0.36693 0.36701 0.36702 0.36722 0.36736 Eigenvalues --- 0.36739 0.36747 0.36756 0.43612 0.45020 Eigenvalues --- 0.46552 0.503401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57402 -0.54990 0.12981 0.12693 -0.12562 R13 D21 D38 D18 D34 1 -0.12560 0.12418 -0.11956 0.11721 -0.11453 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02518 -0.12562 0.00096 -0.07059 2 R2 -0.63448 0.57402 0.00005 -0.00045 3 R3 0.00173 -0.00185 -0.00046 0.01286 4 R4 0.00140 -0.00444 -0.00003 0.02360 5 R5 -0.02466 0.12693 -0.00002 0.02447 6 R6 0.00000 -0.00005 0.00036 0.04105 7 R7 0.63299 -0.54990 0.00002 0.04346 8 R8 -0.00173 0.00485 -0.00043 0.04810 9 R9 -0.00140 0.00261 -0.00003 0.05526 10 R10 -0.02549 0.12981 0.00008 0.05773 11 R11 -0.00140 0.00280 0.00013 0.06157 12 R12 -0.00173 0.00149 0.00020 0.06634 13 R13 0.02498 -0.12560 0.00029 0.06880 14 R14 0.00000 -0.00113 -0.00008 0.06929 15 R15 0.00140 -0.00564 0.00033 0.07273 16 R16 0.00173 0.00014 0.00017 0.07640 17 A1 0.12209 -0.10309 0.00059 0.07991 18 A2 0.02767 0.02724 -0.00008 0.08161 19 A3 -0.03984 0.04362 0.00036 0.08296 20 A4 -0.06097 0.01065 -0.00001 0.08833 21 A5 0.00822 -0.09612 0.00122 0.09319 22 A6 -0.02823 0.02524 -0.00009 0.09682 23 A7 -0.00095 0.00938 -0.00028 0.11825 24 A8 0.00306 0.00505 0.00001 0.14983 25 A9 -0.00215 -0.01242 -0.00009 0.15087 26 A10 -0.12225 0.09218 -0.00016 0.15890 27 A11 -0.02771 -0.04054 0.00000 0.19268 28 A12 0.03994 -0.03913 -0.00261 0.22984 29 A13 0.06086 0.00546 -0.00003 0.36434 30 A14 -0.00827 0.11075 -0.00007 0.36438 31 A15 0.02855 -0.02619 -0.00011 0.36693 32 A16 -0.12245 0.09665 -0.00008 0.36701 33 A17 -0.00764 0.10472 0.00011 0.36702 34 A18 0.06056 0.00275 -0.00004 0.36722 35 A19 0.04046 -0.05541 -0.00012 0.36736 36 A20 -0.02803 -0.03876 -0.00010 0.36739 37 A21 0.02855 -0.00994 -0.00022 0.36747 38 A22 0.00096 -0.00109 -0.00035 0.36756 39 A23 -0.00325 -0.00212 -0.00016 0.43612 40 A24 0.00225 0.00580 0.00052 0.45020 41 A25 0.12232 -0.10429 -0.00010 0.46552 42 A26 0.00754 -0.09238 -0.00447 0.50340 43 A27 -0.06029 0.00582 0.000001000.00000 44 A28 -0.03925 0.04796 0.000001000.00000 45 A29 0.02709 0.02891 0.000001000.00000 46 A30 -0.02807 0.02008 0.000001000.00000 47 D1 0.06192 -0.04741 0.000001000.00000 48 D2 0.06245 -0.05087 0.000001000.00000 49 D3 0.08493 -0.09373 0.000001000.00000 50 D4 0.08546 -0.09719 0.000001000.00000 51 D5 -0.00781 0.11418 0.000001000.00000 52 D6 -0.00728 0.11071 0.000001000.00000 53 D7 0.00071 0.00917 0.000001000.00000 54 D8 0.01904 0.00284 0.000001000.00000 55 D9 0.05350 0.00258 0.000001000.00000 56 D10 -0.05296 0.01582 0.000001000.00000 57 D11 -0.03463 0.00949 0.000001000.00000 58 D12 -0.00016 0.00922 0.000001000.00000 59 D13 -0.01868 0.01063 0.000001000.00000 60 D14 -0.00035 0.00430 0.000001000.00000 61 D15 0.03411 0.00404 0.000001000.00000 62 D16 0.06143 -0.05576 0.000001000.00000 63 D17 0.08514 -0.10848 0.000001000.00000 64 D18 -0.00757 0.11721 0.000001000.00000 65 D19 0.06195 -0.04879 0.000001000.00000 66 D20 0.08566 -0.10150 0.000001000.00000 67 D21 -0.00705 0.12418 0.000001000.00000 68 D22 -0.00079 -0.00036 0.000001000.00000 69 D23 0.01862 -0.01167 0.000001000.00000 70 D24 0.05358 0.00260 0.000001000.00000 71 D25 -0.05454 -0.00596 0.000001000.00000 72 D26 -0.03513 -0.01727 0.000001000.00000 73 D27 -0.00017 -0.00300 0.000001000.00000 74 D28 -0.01964 -0.00677 0.000001000.00000 75 D29 -0.00023 -0.01809 0.000001000.00000 76 D30 0.03474 -0.00381 0.000001000.00000 77 D31 -0.06142 0.05877 0.000001000.00000 78 D32 -0.06174 0.04964 0.000001000.00000 79 D33 0.00766 -0.10540 0.000001000.00000 80 D34 0.00735 -0.11453 0.000001000.00000 81 D35 -0.08519 0.11154 0.000001000.00000 82 D36 -0.08550 0.10241 0.000001000.00000 83 D37 -0.06142 0.03744 0.000001000.00000 84 D38 0.00833 -0.11956 0.000001000.00000 85 D39 -0.08422 0.08929 0.000001000.00000 86 D40 -0.06221 0.04499 0.000001000.00000 87 D41 0.00755 -0.11202 0.000001000.00000 88 D42 -0.08500 0.09683 0.000001000.00000 RFO step: Lambda0=1.311181083D-05 Lambda=-4.58011080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09688048 RMS(Int)= 0.00375640 Iteration 2 RMS(Cart)= 0.00495299 RMS(Int)= 0.00120210 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00120209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61345 -0.00287 0.00000 -0.00580 -0.00622 2.60722 R2 4.04482 0.00150 0.00000 0.02126 0.02105 4.06588 R3 2.03005 -0.00030 0.00000 -0.00235 -0.00235 2.02769 R4 2.03029 -0.00017 0.00000 -0.00140 -0.00140 2.02889 R5 2.61385 -0.00140 0.00000 -0.02385 -0.02333 2.59051 R6 2.03407 -0.00005 0.00000 0.00039 0.00039 2.03446 R7 4.02942 0.00065 0.00000 0.05078 0.05084 4.08026 R8 2.02950 -0.00012 0.00000 -0.00044 -0.00044 2.02906 R9 2.03010 0.00005 0.00000 0.00127 0.00127 2.03136 R10 2.61431 -0.00142 0.00000 -0.01354 -0.01389 2.60042 R11 2.03020 -0.00005 0.00000 0.00058 0.00058 2.03078 R12 2.02981 -0.00017 0.00000 -0.00220 -0.00220 2.02761 R13 2.61227 -0.00260 0.00000 -0.01207 -0.01159 2.60068 R14 2.03437 -0.00008 0.00000 -0.00060 -0.00060 2.03377 R15 2.03028 -0.00016 0.00000 -0.00129 -0.00129 2.02898 R16 2.02986 -0.00021 0.00000 -0.00197 -0.00197 2.02790 A1 1.80081 0.00050 0.00000 0.01568 0.01061 1.81142 A2 2.08915 -0.00015 0.00000 -0.01873 -0.01765 2.07150 A3 2.07618 -0.00014 0.00000 0.01252 0.01254 2.08872 A4 1.76522 -0.00008 0.00000 0.01795 0.01987 1.78509 A5 1.59263 -0.00019 0.00000 -0.02705 -0.02510 1.56753 A6 2.00133 0.00017 0.00000 0.00298 0.00272 2.00405 A7 2.12533 -0.00137 0.00000 -0.00679 -0.00915 2.11617 A8 2.04987 0.00057 0.00000 0.00194 0.00246 2.05233 A9 2.04998 0.00063 0.00000 -0.00257 -0.00139 2.04859 A10 1.80200 0.00059 0.00000 -0.00772 -0.01038 1.79162 A11 2.09179 -0.00026 0.00000 0.00827 0.00830 2.10009 A12 2.07045 -0.00003 0.00000 0.00599 0.00643 2.07688 A13 1.76363 -0.00008 0.00000 -0.01694 -0.01481 1.74882 A14 1.59764 -0.00006 0.00000 0.01655 0.01640 1.61404 A15 2.00197 0.00007 0.00000 -0.01005 -0.01017 1.99180 A16 1.80256 0.00056 0.00000 0.01338 0.00910 1.81166 A17 1.59663 -0.00016 0.00000 -0.02173 -0.02031 1.57632 A18 1.76537 0.00007 0.00000 0.01749 0.01925 1.78462 A19 2.07595 -0.00001 0.00000 0.00553 0.00560 2.08156 A20 2.08698 -0.00034 0.00000 -0.00986 -0.00905 2.07793 A21 2.00084 0.00012 0.00000 -0.00068 -0.00090 1.99994 A22 2.13056 -0.00145 0.00000 -0.02569 -0.02747 2.10308 A23 2.04761 0.00061 0.00000 0.01608 0.01656 2.06417 A24 2.04679 0.00066 0.00000 0.00777 0.00870 2.05549 A25 1.79796 0.00054 0.00000 0.00011 -0.00339 1.79457 A26 1.59750 -0.00028 0.00000 0.01362 0.01394 1.61144 A27 1.76236 -0.00009 0.00000 -0.02284 -0.02046 1.74190 A28 2.07846 -0.00020 0.00000 -0.02320 -0.02261 2.05585 A29 2.08657 -0.00002 0.00000 0.02079 0.02096 2.10753 A30 2.00239 0.00012 0.00000 0.00627 0.00612 2.00852 D1 1.12958 -0.00034 0.00000 -0.08325 -0.08351 1.04607 D2 -1.64341 0.00003 0.00000 -0.06014 -0.05952 -1.70293 D3 3.07078 -0.00016 0.00000 -0.05875 -0.05992 3.01086 D4 0.29779 0.00021 0.00000 -0.03564 -0.03593 0.26186 D5 -0.59703 -0.00036 0.00000 -0.06453 -0.06407 -0.66110 D6 2.91316 0.00000 0.00000 -0.04142 -0.04007 2.87308 D7 0.01144 -0.00005 0.00000 0.16486 0.16537 0.17681 D8 -2.08910 0.00014 0.00000 0.18510 0.18551 -1.90359 D9 2.17719 0.00010 0.00000 0.17835 0.17875 2.35594 D10 -2.15946 -0.00006 0.00000 0.17173 0.17199 -1.98747 D11 2.02319 0.00014 0.00000 0.19197 0.19213 2.21532 D12 0.00629 0.00009 0.00000 0.18522 0.18537 0.19166 D13 2.10869 -0.00018 0.00000 0.17273 0.17290 2.28159 D14 0.00815 0.00002 0.00000 0.19297 0.19304 0.20119 D15 -2.00875 -0.00003 0.00000 0.18623 0.18628 -1.82247 D16 -1.14491 0.00037 0.00000 -0.05833 -0.05612 -1.20103 D17 -3.08623 0.00018 0.00000 -0.03567 -0.03420 -3.12043 D18 0.58649 0.00063 0.00000 -0.04133 -0.04074 0.54574 D19 1.62806 -0.00001 0.00000 -0.08054 -0.07929 1.54877 D20 -0.31326 -0.00020 0.00000 -0.05788 -0.05737 -0.37063 D21 -2.92373 0.00026 0.00000 -0.06354 -0.06391 -2.98764 D22 0.01790 -0.00011 0.00000 0.14116 0.14143 0.15933 D23 2.11635 -0.00007 0.00000 0.14290 0.14286 2.25921 D24 -2.15137 0.00002 0.00000 0.13933 0.13935 -2.01201 D25 2.19153 -0.00020 0.00000 0.14007 0.14048 2.33201 D26 -1.99321 -0.00016 0.00000 0.14181 0.14191 -1.85130 D27 0.02226 -0.00007 0.00000 0.13824 0.13840 0.16066 D28 -2.07501 -0.00015 0.00000 0.13146 0.13185 -1.94316 D29 0.02344 -0.00012 0.00000 0.13320 0.13327 0.15671 D30 2.03891 -0.00002 0.00000 0.12963 0.12977 2.16868 D31 1.12710 -0.00034 0.00000 -0.06944 -0.07013 1.05697 D32 -1.64449 0.00004 0.00000 -0.06591 -0.06564 -1.71012 D33 -0.60523 -0.00048 0.00000 -0.05343 -0.05326 -0.65849 D34 2.90636 -0.00009 0.00000 -0.04990 -0.04876 2.85761 D35 3.06869 -0.00003 0.00000 -0.04298 -0.04416 3.02453 D36 0.29710 0.00036 0.00000 -0.03945 -0.03966 0.25744 D37 -1.13948 0.00043 0.00000 -0.07692 -0.07496 -1.21444 D38 0.59195 0.00036 0.00000 -0.06817 -0.06776 0.52419 D39 -3.07393 0.00018 0.00000 -0.05831 -0.05674 -3.13067 D40 1.63227 0.00004 0.00000 -0.07878 -0.07781 1.55446 D41 -2.91948 -0.00004 0.00000 -0.07003 -0.07061 -2.99009 D42 -0.30217 -0.00022 0.00000 -0.06018 -0.05959 -0.36177 Item Value Threshold Converged? Maximum Force 0.002867 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.333477 0.001800 NO RMS Displacement 0.096715 0.001200 NO Predicted change in Energy=-2.483083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130362 1.443108 0.010238 2 6 0 -2.643107 0.202269 0.327946 3 6 0 -1.974380 -0.948652 0.000244 4 6 0 -2.125558 -0.986609 -2.153304 5 6 0 -2.647892 0.247110 -2.467487 6 6 0 -1.970173 1.397784 -2.134880 7 1 0 -2.740508 2.310202 0.175226 8 1 0 -3.704579 0.128470 0.491877 9 1 0 -3.706792 0.322214 -2.644549 10 1 0 -0.898010 1.354285 -2.097649 11 1 0 -2.378433 2.362193 -2.369012 12 1 0 -1.073105 1.615617 0.082029 13 1 0 -2.396329 -1.907098 0.237401 14 1 0 -0.899887 -0.936723 -0.028800 15 1 0 -1.065255 -1.143412 -2.230922 16 1 0 -2.720206 -1.863181 -2.324390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379683 0.000000 3 C 2.396862 1.370841 0.000000 4 C 3.253377 2.799623 2.159182 0.000000 5 C 2.799531 2.795797 2.823679 1.376084 0.000000 6 C 2.151569 2.819150 3.172465 2.389521 1.376220 7 H 1.073010 2.115701 3.352268 4.082791 3.353932 8 H 2.106753 1.076589 2.096541 3.276231 3.144598 9 H 3.284727 3.159357 3.407534 2.110602 1.076225 10 H 2.443311 3.202501 3.295944 2.643815 2.103498 11 H 2.562633 3.465386 4.091250 3.365256 2.134451 12 H 1.073641 2.126719 2.719276 3.588308 3.294359 13 H 3.368415 2.125683 1.073733 2.576060 3.467032 14 H 2.679401 2.112673 1.074952 2.453218 3.225551 15 H 3.584318 3.293672 2.417135 1.074641 2.119965 16 H 4.090226 3.362575 2.607018 1.072965 2.116372 6 7 8 9 10 6 C 0.000000 7 H 2.600483 0.000000 8 H 3.393991 2.406171 0.000000 9 H 2.105341 3.582867 3.142405 0.000000 10 H 1.073690 3.078074 4.010623 3.041961 0.000000 11 H 1.073117 2.570398 3.864307 2.449892 1.811400 12 H 2.401430 1.808692 3.050285 4.005425 2.202260 13 H 4.090424 4.231777 2.433066 3.872051 4.281826 14 H 3.321296 3.737918 3.045002 4.038042 3.086885 15 H 2.699217 4.530283 3.999668 3.049076 2.506835 16 H 3.351470 4.864732 3.587063 2.419051 3.704577 11 12 13 14 15 11 H 0.000000 12 H 2.875563 0.000000 13 H 5.002054 3.766242 0.000000 14 H 4.306453 2.560611 1.803283 0.000000 15 H 3.746034 3.600284 2.906474 2.217974 0.000000 16 H 4.239408 4.539364 2.582556 3.072722 1.807115 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 1.150575 -1.151080 0.100267 2 6 0 1.394234 0.106124 -0.413148 3 6 0 0.998071 1.235948 0.254503 4 6 0 -1.153799 1.145509 0.101724 5 6 0 -1.393565 -0.105083 -0.419942 6 6 0 -0.993560 -1.233449 0.258857 7 1 0 1.367368 -2.007228 -0.509127 8 1 0 1.554300 0.188829 -1.474554 9 1 0 -1.565023 -0.191320 -1.478916 10 1 0 -0.959813 -1.187079 1.331015 11 1 0 -1.169539 -2.210366 -0.148873 12 1 0 1.231693 -1.318286 1.157702 13 1 0 1.178066 2.206525 -0.167971 14 1 0 0.968959 1.223044 1.328982 15 1 0 -1.241434 1.298136 1.161856 16 1 0 -1.376314 2.009933 -0.493686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896271 3.7173160 2.3879558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0914129057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 0.000467 -0.000390 -0.026720 Ang= 3.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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(RHF) = -231.601453059 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0014 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 0.000900604 0.004495537 -0.002765817 2 6 -0.003518187 0.002815726 -0.002104922 3 6 0.003114095 -0.009875068 0.000292650 4 6 0.001462719 -0.006646384 0.000032437 5 6 -0.002055651 0.001736460 0.001417831 6 6 -0.000150742 0.005130135 0.001958423 7 1 0.000737314 0.001762409 0.000161099 8 1 0.000349972 0.000244018 0.001215553 9 1 0.000226837 -0.000418083 -0.000445300 10 1 0.000845035 0.001625061 -0.000172837 11 1 -0.000563636 0.000205293 0.000057260 12 1 0.000132751 -0.000562401 0.000479724 13 1 -0.001197733 -0.000095819 -0.000964718 14 1 -0.000142241 0.000616902 -0.000493483 15 1 -0.000379785 0.000525562 0.001117353 16 1 0.000238647 -0.001559347 0.000214748 ------------------------------------------------------------------- Cartesian Forces: Max 0.009875068 RMS 0.002344072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008323684 RMS 0.001767801 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07060 0.00249 0.01330 0.02379 0.02455 Eigenvalues --- 0.04100 0.04384 0.04790 0.05478 0.05783 Eigenvalues --- 0.06149 0.06640 0.06817 0.06941 0.07338 Eigenvalues --- 0.07664 0.08009 0.08168 0.08312 0.08832 Eigenvalues --- 0.09375 0.09703 0.11853 0.14903 0.14967 Eigenvalues --- 0.15974 0.19177 0.23103 0.36434 0.36438 Eigenvalues --- 0.36693 0.36702 0.36702 0.36722 0.36737 Eigenvalues --- 0.36739 0.36750 0.36757 0.43662 0.45031 Eigenvalues --- 0.46480 0.507161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D21 1 0.57279 -0.54924 0.12873 0.12765 0.12725 R13 R1 D18 D38 D5 1 -0.12633 -0.12520 0.12017 -0.11773 0.11487 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00543 -0.12520 -0.00058 -0.07060 2 R2 -0.52920 0.57279 -0.00210 0.00249 3 R3 0.00143 -0.00190 -0.00126 0.01330 4 R4 0.00116 -0.00442 0.00115 0.02379 5 R5 -0.03045 0.12765 0.00022 0.02455 6 R6 0.00000 -0.00003 0.00040 0.04100 7 R7 0.53333 -0.54924 0.00027 0.04384 8 R8 -0.00141 0.00483 0.00065 0.04790 9 R9 -0.00114 0.00261 0.00000 0.05478 10 R10 -0.00446 0.12873 0.00031 0.05783 11 R11 -0.00114 0.00283 0.00061 0.06149 12 R12 -0.00141 0.00143 -0.00070 0.06640 13 R13 0.02919 -0.12633 -0.00102 0.06817 14 R14 0.00000 -0.00111 0.00154 0.06941 15 R15 0.00116 -0.00567 0.00035 0.07338 16 R16 0.00143 0.00014 0.00091 0.07664 17 A1 0.06890 -0.10262 -0.00025 0.08009 18 A2 -0.11851 0.02677 -0.00040 0.08168 19 A3 0.05374 0.04485 -0.00034 0.08312 20 A4 -0.00682 0.01030 -0.00007 0.08832 21 A5 0.00712 -0.09592 -0.00223 0.09375 22 A6 0.03604 0.02577 0.00042 0.09703 23 A7 0.06656 0.01580 -0.00016 0.11853 24 A8 -0.02375 0.00214 -0.00072 0.14903 25 A9 -0.04470 -0.01551 -0.00077 0.14967 26 A10 -0.13128 0.09326 -0.00012 0.15974 27 A11 0.08133 -0.04241 0.00065 0.19177 28 A12 0.00103 -0.03555 0.00680 0.23103 29 A13 0.05130 0.00504 -0.00002 0.36434 30 A14 -0.00305 0.10998 -0.00025 0.36438 31 A15 -0.04145 -0.02601 0.00008 0.36693 32 A16 -0.06936 0.09486 0.00051 0.36702 33 A17 -0.00879 0.10587 -0.00011 0.36702 34 A18 0.00847 0.00259 -0.00014 0.36722 35 A19 -0.05273 -0.05851 0.00048 0.36737 36 A20 0.11860 -0.03639 0.00027 0.36739 37 A21 -0.03620 -0.01092 0.00112 0.36750 38 A22 -0.06711 -0.00800 0.00110 0.36757 39 A23 0.02522 0.00087 -0.00037 0.43662 40 A24 0.04411 0.00950 0.00365 0.45031 41 A25 0.13150 -0.10551 0.00333 0.46480 42 A26 0.00577 -0.09433 0.01343 0.50716 43 A27 -0.05225 0.00737 0.000001000.00000 44 A28 -0.00172 0.04597 0.000001000.00000 45 A29 -0.07948 0.02994 0.000001000.00000 46 A30 0.04077 0.01922 0.000001000.00000 47 D1 0.03735 -0.04773 0.000001000.00000 48 D2 0.05345 -0.05104 0.000001000.00000 49 D3 0.01828 -0.09301 0.000001000.00000 50 D4 0.03438 -0.09632 0.000001000.00000 51 D5 -0.03062 0.11487 0.000001000.00000 52 D6 -0.01452 0.11156 0.000001000.00000 53 D7 0.08251 0.00047 0.000001000.00000 54 D8 0.05981 -0.00228 0.000001000.00000 55 D9 0.02363 -0.00290 0.000001000.00000 56 D10 0.18819 0.00999 0.000001000.00000 57 D11 0.16549 0.00724 0.000001000.00000 58 D12 0.12931 0.00661 0.000001000.00000 59 D13 0.15011 0.00543 0.000001000.00000 60 D14 0.12741 0.00268 0.000001000.00000 61 D15 0.09123 0.00205 0.000001000.00000 62 D16 0.07002 -0.05521 0.000001000.00000 63 D17 0.06194 -0.10799 0.000001000.00000 64 D18 -0.01241 0.12017 0.000001000.00000 65 D19 0.05839 -0.04813 0.000001000.00000 66 D20 0.05032 -0.10090 0.000001000.00000 67 D21 -0.02404 0.12725 0.000001000.00000 68 D22 -0.08111 0.00617 0.000001000.00000 69 D23 -0.14891 -0.01003 0.000001000.00000 70 D24 -0.18738 0.00471 0.000001000.00000 71 D25 -0.02101 -0.00334 0.000001000.00000 72 D26 -0.08881 -0.01954 0.000001000.00000 73 D27 -0.12728 -0.00480 0.000001000.00000 74 D28 -0.05738 -0.00526 0.000001000.00000 75 D29 -0.12518 -0.02146 0.000001000.00000 76 D30 -0.16365 -0.00672 0.000001000.00000 77 D31 -0.03903 0.06124 0.000001000.00000 78 D32 -0.05549 0.05212 0.000001000.00000 79 D33 0.03060 -0.10285 0.000001000.00000 80 D34 0.01414 -0.11197 0.000001000.00000 81 D35 -0.01818 0.11322 0.000001000.00000 82 D36 -0.03464 0.10410 0.000001000.00000 83 D37 -0.07136 0.03885 0.000001000.00000 84 D38 0.01023 -0.11773 0.000001000.00000 85 D39 -0.06374 0.09135 0.000001000.00000 86 D40 -0.05877 0.04614 0.000001000.00000 87 D41 0.02283 -0.11044 0.000001000.00000 88 D42 -0.05115 0.09865 0.000001000.00000 RFO step: Lambda0=4.716904012D-06 Lambda=-1.92679361D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06329652 RMS(Int)= 0.00160943 Iteration 2 RMS(Cart)= 0.00211686 RMS(Int)= 0.00051859 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00051859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60722 0.00586 0.00000 0.00516 0.00493 2.61215 R2 4.06588 -0.00242 0.00000 -0.01487 -0.01494 4.05093 R3 2.02769 0.00103 0.00000 0.00203 0.00203 2.02972 R4 2.02889 0.00007 0.00000 0.00068 0.00068 2.02957 R5 2.59051 0.00832 0.00000 0.01875 0.01901 2.60952 R6 2.03446 -0.00018 0.00000 -0.00053 -0.00053 2.03393 R7 4.08026 -0.00179 0.00000 -0.03120 -0.03116 4.04911 R8 2.02906 0.00034 0.00000 0.00033 0.00033 2.02939 R9 2.03136 -0.00012 0.00000 -0.00091 -0.00091 2.03046 R10 2.60042 0.00755 0.00000 0.01169 0.01148 2.61190 R11 2.03078 -0.00053 0.00000 -0.00107 -0.00107 2.02970 R12 2.02761 0.00111 0.00000 0.00222 0.00222 2.02983 R13 2.60068 0.00568 0.00000 0.00888 0.00911 2.60979 R14 2.03377 -0.00018 0.00000 0.00008 0.00008 2.03386 R15 2.02898 0.00077 0.00000 0.00135 0.00135 2.03033 R16 2.02790 0.00039 0.00000 0.00127 0.00127 2.02916 A1 1.81142 -0.00089 0.00000 -0.00317 -0.00533 1.80609 A2 2.07150 0.00028 0.00000 0.01030 0.01084 2.08234 A3 2.08872 0.00019 0.00000 -0.00907 -0.00914 2.07958 A4 1.78509 0.00023 0.00000 -0.01337 -0.01260 1.77249 A5 1.56753 0.00056 0.00000 0.01861 0.01949 1.58702 A6 2.00405 -0.00041 0.00000 -0.00265 -0.00276 2.00130 A7 2.11617 0.00391 0.00000 0.00959 0.00860 2.12477 A8 2.05233 -0.00202 0.00000 -0.00356 -0.00340 2.04892 A9 2.04859 -0.00150 0.00000 0.00088 0.00135 2.04994 A10 1.79162 -0.00143 0.00000 0.00863 0.00754 1.79916 A11 2.10009 0.00074 0.00000 -0.00529 -0.00534 2.09476 A12 2.07688 -0.00054 0.00000 -0.00684 -0.00658 2.07030 A13 1.74882 0.00005 0.00000 0.00679 0.00771 1.75654 A14 1.61404 0.00015 0.00000 -0.01174 -0.01184 1.60220 A15 1.99180 0.00044 0.00000 0.01020 0.01015 2.00195 A16 1.81166 -0.00109 0.00000 -0.00376 -0.00558 1.80607 A17 1.57632 -0.00037 0.00000 0.01011 0.01074 1.58706 A18 1.78462 0.00019 0.00000 -0.01320 -0.01250 1.77213 A19 2.08156 0.00034 0.00000 -0.00214 -0.00219 2.07937 A20 2.07793 0.00053 0.00000 0.00493 0.00535 2.08328 A21 1.99994 -0.00022 0.00000 0.00084 0.00074 2.00068 A22 2.10308 0.00412 0.00000 0.02176 0.02096 2.12405 A23 2.06417 -0.00236 0.00000 -0.01366 -0.01345 2.05071 A24 2.05549 -0.00146 0.00000 -0.00632 -0.00589 2.04959 A25 1.79457 -0.00097 0.00000 0.00524 0.00377 1.79833 A26 1.61144 0.00030 0.00000 -0.00865 -0.00856 1.60287 A27 1.74190 0.00029 0.00000 0.01315 0.01419 1.75609 A28 2.05585 0.00011 0.00000 0.01312 0.01343 2.06928 A29 2.10753 0.00055 0.00000 -0.01253 -0.01254 2.09499 A30 2.00852 -0.00048 0.00000 -0.00536 -0.00543 2.00309 D1 1.04607 0.00040 0.00000 0.05313 0.05302 1.09909 D2 -1.70293 -0.00031 0.00000 0.03343 0.03371 -1.66922 D3 3.01086 0.00020 0.00000 0.03940 0.03894 3.04980 D4 0.26186 -0.00050 0.00000 0.01970 0.01962 0.28148 D5 -0.66110 0.00021 0.00000 0.03575 0.03598 -0.62512 D6 2.87308 -0.00050 0.00000 0.01605 0.01666 2.88975 D7 0.17681 -0.00097 0.00000 -0.10898 -0.10870 0.06810 D8 -1.90359 -0.00100 0.00000 -0.12109 -0.12088 -2.02447 D9 2.35594 -0.00061 0.00000 -0.11547 -0.11527 2.24068 D10 -1.98747 -0.00100 0.00000 -0.11319 -0.11302 -2.10050 D11 2.21532 -0.00103 0.00000 -0.12530 -0.12520 2.09011 D12 0.19166 -0.00065 0.00000 -0.11968 -0.11959 0.07207 D13 2.28159 -0.00073 0.00000 -0.11358 -0.11345 2.16813 D14 0.20119 -0.00077 0.00000 -0.12569 -0.12563 0.07556 D15 -1.82247 -0.00038 0.00000 -0.12007 -0.12002 -1.94248 D16 -1.20103 0.00002 0.00000 0.03709 0.03807 -1.16297 D17 -3.12043 0.00064 0.00000 0.02497 0.02560 -3.09483 D18 0.54574 -0.00084 0.00000 0.02610 0.02637 0.57211 D19 1.54877 0.00061 0.00000 0.05579 0.05637 1.60514 D20 -0.37063 0.00122 0.00000 0.04366 0.04391 -0.32672 D21 -2.98764 -0.00025 0.00000 0.04479 0.04467 -2.94297 D22 0.15933 -0.00075 0.00000 -0.09288 -0.09267 0.06667 D23 2.25921 -0.00066 0.00000 -0.09276 -0.09272 2.16649 D24 -2.01201 -0.00095 0.00000 -0.09088 -0.09080 -2.10281 D25 2.33201 -0.00045 0.00000 -0.09275 -0.09253 2.23948 D26 -1.85130 -0.00036 0.00000 -0.09263 -0.09258 -1.94388 D27 0.16066 -0.00066 0.00000 -0.09075 -0.09066 0.07000 D28 -1.94316 0.00004 0.00000 -0.08398 -0.08376 -2.02692 D29 0.15671 0.00012 0.00000 -0.08386 -0.08381 0.07290 D30 2.16868 -0.00017 0.00000 -0.08197 -0.08189 2.08679 D31 1.05697 0.00011 0.00000 0.04437 0.04411 1.10107 D32 -1.71012 -0.00044 0.00000 0.04060 0.04075 -1.66937 D33 -0.65849 0.00110 0.00000 0.03528 0.03538 -0.62311 D34 2.85761 0.00055 0.00000 0.03151 0.03202 2.88963 D35 3.02453 -0.00016 0.00000 0.02770 0.02724 3.05177 D36 0.25744 -0.00071 0.00000 0.02394 0.02388 0.28132 D37 -1.21444 -0.00003 0.00000 0.04905 0.04987 -1.16456 D38 0.52419 -0.00019 0.00000 0.04610 0.04629 0.57049 D39 -3.13067 0.00005 0.00000 0.03458 0.03528 -3.09539 D40 1.55446 0.00032 0.00000 0.05123 0.05165 1.60611 D41 -2.99009 0.00016 0.00000 0.04828 0.04807 -2.94202 D42 -0.36177 0.00040 0.00000 0.03676 0.03705 -0.32472 Item Value Threshold Converged? Maximum Force 0.008324 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.219329 0.001800 NO RMS Displacement 0.063246 0.001200 NO Predicted change in Energy=-1.195259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083610 1.439455 0.004400 2 6 0 -2.644864 0.215865 0.318319 3 6 0 -2.020644 -0.973413 -0.002380 4 6 0 -2.078457 -0.989407 -2.144235 5 6 0 -2.638965 0.233756 -2.460566 6 6 0 -2.015231 1.422979 -2.138106 7 1 0 -2.640605 2.337831 0.195005 8 1 0 -3.706779 0.187936 0.491524 9 1 0 -3.699868 0.262857 -2.639438 10 1 0 -0.941344 1.456380 -2.138564 11 1 0 -2.494497 2.358254 -2.358529 12 1 0 -1.016951 1.554180 0.054996 13 1 0 -2.501450 -1.908516 0.215983 14 1 0 -0.946764 -1.008702 0.002649 15 1 0 -1.011392 -1.103159 -2.189661 16 1 0 -2.633155 -1.888719 -2.337431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382290 0.000000 3 C 2.413699 1.380899 0.000000 4 C 3.242843 2.799584 2.142695 0.000000 5 C 2.799676 2.778949 2.807536 1.382159 0.000000 6 C 2.143661 2.808485 3.209993 2.413223 1.381042 7 H 1.074082 2.125550 3.374559 4.105918 3.388095 8 H 2.106720 1.076310 2.106116 3.314332 3.139612 9 H 3.314597 3.140632 3.361879 2.107692 1.076270 10 H 2.428447 3.236841 3.410582 2.697209 2.116699 11 H 2.568356 3.431903 4.108039 3.380214 2.131847 12 H 1.074003 2.123800 2.720187 3.526081 3.271468 13 H 3.380572 2.131674 1.073906 2.567939 3.431057 14 H 2.699240 2.117252 1.074472 2.426976 3.236460 15 H 3.525400 3.270783 2.412390 1.074073 2.123612 16 H 4.106448 3.388571 2.581747 1.074139 2.126051 6 7 8 9 10 6 C 0.000000 7 H 2.582916 0.000000 8 H 3.361789 2.417995 0.000000 9 H 2.105996 3.669008 3.131866 0.000000 10 H 1.074407 3.018276 4.021685 3.047102 0.000000 11 H 1.073788 2.557792 3.781893 2.433622 1.809432 12 H 2.413188 1.808304 3.048336 4.015661 2.197041 13 H 4.108163 4.248678 2.433896 3.782128 4.393217 14 H 3.411383 3.755713 3.047725 4.022073 3.265189 15 H 2.718773 4.492369 4.015071 3.048968 2.561008 16 H 3.374745 4.927170 3.669897 2.420406 3.753859 11 12 13 14 15 11 H 0.000000 12 H 2.941901 0.000000 13 H 4.983321 3.770930 0.000000 14 H 4.393977 2.564377 1.808929 0.000000 15 H 3.769549 3.478501 2.942107 2.195296 0.000000 16 H 4.249287 4.493258 2.556885 3.015679 1.808053 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 1.112940 -1.179427 0.146918 2 6 0 1.388726 0.053650 -0.413606 3 6 0 1.028462 1.231974 0.209807 4 6 0 -1.112654 1.179124 0.146817 5 6 0 -1.388154 -0.053545 -0.414423 6 6 0 -1.029148 -1.231823 0.210118 7 1 0 1.333666 -2.071183 -0.409592 8 1 0 1.563510 0.087188 -1.475100 9 1 0 -1.563434 -0.088324 -1.475754 10 1 0 -1.031127 -1.265278 1.284002 11 1 0 -1.218239 -2.173673 -0.269656 12 1 0 1.164620 -1.292522 1.213699 13 1 0 1.217819 2.173637 -0.270493 14 1 0 1.029759 1.267350 1.283696 15 1 0 -1.164291 1.291301 1.213767 16 1 0 -1.333313 2.071790 -0.408368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327841 3.7542097 2.3791981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7680362317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.000292 0.000307 0.013752 Ang= -1.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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(RHF) = -231.602638274 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0017 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 -0.000035756 -0.000352367 -0.000252186 2 6 0.000171121 0.000270742 0.000019333 3 6 -0.000065781 0.000154940 -0.000091735 4 6 -0.000038376 0.000059762 0.000418772 5 6 0.000328786 0.000261141 -0.000229789 6 6 -0.000244540 -0.000575742 0.000086265 7 1 0.000299862 0.000145238 0.000022841 8 1 -0.000028451 -0.000151612 0.000102735 9 1 -0.000048614 -0.000012176 -0.000030530 10 1 0.000007143 0.000389286 -0.000032344 11 1 -0.000340602 -0.000182508 0.000093073 12 1 0.000097973 -0.000297134 -0.000124972 13 1 -0.000360459 0.000256898 -0.000123284 14 1 -0.000036091 -0.000251889 0.000111662 15 1 0.000047849 0.000342220 0.000072122 16 1 0.000245935 -0.000056800 -0.000041964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575742 RMS 0.000213544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597187 RMS 0.000147821 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07046 0.00243 0.01388 0.02371 0.02450 Eigenvalues --- 0.04036 0.04359 0.04784 0.05511 0.05777 Eigenvalues --- 0.06160 0.06634 0.06868 0.06931 0.07289 Eigenvalues --- 0.07662 0.07991 0.08169 0.08265 0.08836 Eigenvalues --- 0.09444 0.09729 0.11837 0.14972 0.15063 Eigenvalues --- 0.15914 0.19260 0.23157 0.36434 0.36438 Eigenvalues --- 0.36693 0.36702 0.36702 0.36721 0.36737 Eigenvalues --- 0.36740 0.36750 0.36758 0.43643 0.44873 Eigenvalues --- 0.46537 0.508301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D21 1 0.57109 -0.54960 0.13129 0.12946 0.12835 R13 R1 D38 D18 D5 1 -0.12457 -0.12401 -0.12160 0.12040 0.11558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00282 -0.12401 0.00005 -0.07046 2 R2 -0.53128 0.57109 -0.00100 0.00243 3 R3 0.00143 -0.00150 -0.00003 0.01388 4 R4 0.00115 -0.00470 -0.00010 0.02371 5 R5 -0.03374 0.12946 -0.00001 0.02450 6 R6 0.00000 -0.00015 -0.00020 0.04036 7 R7 0.53144 -0.54960 -0.00003 0.04359 8 R8 -0.00143 0.00480 -0.00010 0.04784 9 R9 -0.00115 0.00241 0.00002 0.05511 10 R10 -0.00274 0.13129 0.00002 0.05777 11 R11 -0.00115 0.00221 0.00001 0.06160 12 R12 -0.00143 0.00181 -0.00001 0.06634 13 R13 0.03366 -0.12457 -0.00001 0.06868 14 R14 0.00000 -0.00142 0.00004 0.06931 15 R15 0.00115 -0.00553 0.00006 0.07289 16 R16 0.00143 0.00024 -0.00012 0.07662 17 A1 0.07193 -0.10379 -0.00001 0.07991 18 A2 -0.12167 0.02745 0.00009 0.08169 19 A3 0.05487 0.04495 -0.00001 0.08265 20 A4 -0.00672 0.01019 -0.00003 0.08836 21 A5 0.00510 -0.09612 -0.00024 0.09444 22 A6 0.03666 0.02582 0.00009 0.09729 23 A7 0.07164 0.01384 -0.00018 0.11837 24 A8 -0.02670 0.00279 -0.00010 0.14972 25 A9 -0.04691 -0.01410 0.00011 0.15063 26 A10 -0.13138 0.09194 -0.00005 0.15914 27 A11 0.07922 -0.04246 0.00003 0.19260 28 A12 0.00300 -0.03693 -0.00031 0.23157 29 A13 0.05072 0.00546 0.00001 0.36434 30 A14 -0.00381 0.11175 0.00007 0.36438 31 A15 -0.04097 -0.02550 0.00008 0.36693 32 A16 -0.07199 0.09507 -0.00002 0.36702 33 A17 -0.00518 0.10539 0.00003 0.36702 34 A18 0.00687 0.00349 0.00003 0.36721 35 A19 -0.05482 -0.05614 -0.00006 0.36737 36 A20 0.12163 -0.03750 -0.00002 0.36740 37 A21 -0.03667 -0.01071 -0.00004 0.36750 38 A22 -0.07168 -0.00242 -0.00005 0.36758 39 A23 0.02683 -0.00193 -0.00003 0.43643 40 A24 0.04683 0.00735 0.00015 0.44873 41 A25 0.13138 -0.10428 -0.00039 0.46537 42 A26 0.00393 -0.09517 -0.00064 0.50830 43 A27 -0.05074 0.00614 0.000001000.00000 44 A28 -0.00307 0.04633 0.000001000.00000 45 A29 -0.07911 0.03185 0.000001000.00000 46 A30 0.04097 0.01955 0.000001000.00000 47 D1 0.03491 -0.04658 0.000001000.00000 48 D2 0.05174 -0.05109 0.000001000.00000 49 D3 0.01823 -0.09333 0.000001000.00000 50 D4 0.03507 -0.09785 0.000001000.00000 51 D5 -0.03247 0.11558 0.000001000.00000 52 D6 -0.01563 0.11106 0.000001000.00000 53 D7 0.07752 0.00500 0.000001000.00000 54 D8 0.05724 0.00171 0.000001000.00000 55 D9 0.02074 0.00215 0.000001000.00000 56 D10 0.18559 0.01285 0.000001000.00000 57 D11 0.16531 0.00956 0.000001000.00000 58 D12 0.12881 0.01000 0.000001000.00000 59 D13 0.14752 0.00766 0.000001000.00000 60 D14 0.12724 0.00437 0.000001000.00000 61 D15 0.09073 0.00481 0.000001000.00000 62 D16 0.06996 -0.05438 0.000001000.00000 63 D17 0.06249 -0.10623 0.000001000.00000 64 D18 -0.01130 0.12040 0.000001000.00000 65 D19 0.05724 -0.04643 0.000001000.00000 66 D20 0.04977 -0.09828 0.000001000.00000 67 D21 -0.02402 0.12835 0.000001000.00000 68 D22 -0.07752 -0.00058 0.000001000.00000 69 D23 -0.14749 -0.01362 0.000001000.00000 70 D24 -0.18558 0.00041 0.000001000.00000 71 D25 -0.02066 -0.00929 0.000001000.00000 72 D26 -0.09064 -0.02233 0.000001000.00000 73 D27 -0.12873 -0.00830 0.000001000.00000 74 D28 -0.05719 -0.00979 0.000001000.00000 75 D29 -0.12717 -0.02283 0.000001000.00000 76 D30 -0.16525 -0.00881 0.000001000.00000 77 D31 -0.03505 0.06060 0.000001000.00000 78 D32 -0.05187 0.04993 0.000001000.00000 79 D33 0.03242 -0.10363 0.000001000.00000 80 D34 0.01560 -0.11430 0.000001000.00000 81 D35 -0.01829 0.11353 0.000001000.00000 82 D36 -0.03511 0.10286 0.000001000.00000 83 D37 -0.07000 0.03757 0.000001000.00000 84 D38 0.01119 -0.12160 0.000001000.00000 85 D39 -0.06264 0.08862 0.000001000.00000 86 D40 -0.05721 0.04636 0.000001000.00000 87 D41 0.02398 -0.11281 0.000001000.00000 88 D42 -0.04985 0.09741 0.000001000.00000 RFO step: Lambda0=4.292478142D-08 Lambda=-3.63593419D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04593529 RMS(Int)= 0.00083157 Iteration 2 RMS(Cart)= 0.00110262 RMS(Int)= 0.00025833 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61215 -0.00023 0.00000 -0.00415 -0.00415 2.60800 R2 4.05093 -0.00017 0.00000 -0.01083 -0.01084 4.04009 R3 2.02972 -0.00003 0.00000 -0.00075 -0.00075 2.02897 R4 2.02957 0.00006 0.00000 0.00094 0.00094 2.03051 R5 2.60952 -0.00039 0.00000 -0.00174 -0.00174 2.60778 R6 2.03393 0.00005 0.00000 0.00040 0.00040 2.03433 R7 4.04911 -0.00017 0.00000 -0.00364 -0.00364 4.04547 R8 2.02939 -0.00009 0.00000 -0.00034 -0.00034 2.02904 R9 2.03046 -0.00003 0.00000 -0.00047 -0.00047 2.02998 R10 2.61190 -0.00010 0.00000 -0.00354 -0.00353 2.60837 R11 2.02970 0.00001 0.00000 0.00091 0.00091 2.03061 R12 2.02983 -0.00007 0.00000 -0.00105 -0.00105 2.02878 R13 2.60979 -0.00060 0.00000 -0.00229 -0.00229 2.60750 R14 2.03386 0.00005 0.00000 0.00067 0.00067 2.03453 R15 2.03033 0.00002 0.00000 -0.00033 -0.00033 2.03001 R16 2.02916 -0.00003 0.00000 0.00002 0.00002 2.02919 A1 1.80609 0.00006 0.00000 -0.00012 -0.00101 1.80508 A2 2.08234 -0.00001 0.00000 0.00640 0.00653 2.08887 A3 2.07958 0.00003 0.00000 -0.00486 -0.00480 2.07478 A4 1.77249 -0.00006 0.00000 -0.00948 -0.00900 1.76349 A5 1.58702 -0.00005 0.00000 0.00788 0.00808 1.59511 A6 2.00130 0.00000 0.00000 -0.00089 -0.00093 2.00036 A7 2.12477 -0.00018 0.00000 -0.00403 -0.00448 2.12029 A8 2.04892 0.00016 0.00000 0.00416 0.00434 2.05326 A9 2.04994 0.00000 0.00000 -0.00059 -0.00041 2.04953 A10 1.79916 0.00010 0.00000 0.00631 0.00542 1.80458 A11 2.09476 -0.00007 0.00000 -0.00856 -0.00846 2.08630 A12 2.07030 -0.00001 0.00000 0.00533 0.00540 2.07570 A13 1.75654 0.00002 0.00000 0.00870 0.00918 1.76572 A14 1.60220 -0.00008 0.00000 -0.00738 -0.00718 1.59502 A15 2.00195 0.00006 0.00000 -0.00056 -0.00061 2.00134 A16 1.80607 0.00008 0.00000 -0.00092 -0.00178 1.80429 A17 1.58706 -0.00004 0.00000 0.00973 0.00993 1.59699 A18 1.77213 -0.00002 0.00000 -0.00826 -0.00781 1.76432 A19 2.07937 -0.00001 0.00000 -0.00557 -0.00553 2.07384 A20 2.08328 -0.00004 0.00000 0.00435 0.00449 2.08777 A21 2.00068 0.00004 0.00000 0.00091 0.00087 2.00155 A22 2.12405 -0.00018 0.00000 -0.00332 -0.00383 2.12022 A23 2.05071 0.00001 0.00000 -0.00017 0.00004 2.05075 A24 2.04959 0.00014 0.00000 0.00249 0.00269 2.05229 A25 1.79833 0.00014 0.00000 0.00855 0.00764 1.80597 A26 1.60287 -0.00015 0.00000 -0.00831 -0.00811 1.59476 A27 1.75609 0.00000 0.00000 0.00851 0.00899 1.76508 A28 2.06928 0.00005 0.00000 0.00586 0.00592 2.07519 A29 2.09499 -0.00006 0.00000 -0.00853 -0.00842 2.08657 A30 2.00309 0.00001 0.00000 -0.00178 -0.00183 2.00126 D1 1.09909 0.00006 0.00000 0.03526 0.03494 1.13403 D2 -1.66922 0.00011 0.00000 0.03669 0.03660 -1.63263 D3 3.04980 0.00002 0.00000 0.02647 0.02616 3.07595 D4 0.28148 0.00007 0.00000 0.02790 0.02781 0.30930 D5 -0.62512 0.00007 0.00000 0.02754 0.02751 -0.59761 D6 2.88975 0.00012 0.00000 0.02896 0.02917 2.91891 D7 0.06810 -0.00021 0.00000 -0.07343 -0.07347 -0.00537 D8 -2.02447 -0.00024 0.00000 -0.07860 -0.07858 -2.10305 D9 2.24068 -0.00022 0.00000 -0.07600 -0.07598 2.16470 D10 -2.10050 -0.00020 0.00000 -0.07640 -0.07645 -2.17695 D11 2.09011 -0.00023 0.00000 -0.08158 -0.08156 2.00855 D12 0.07207 -0.00021 0.00000 -0.07897 -0.07896 -0.00688 D13 2.16813 -0.00018 0.00000 -0.07624 -0.07630 2.09183 D14 0.07556 -0.00021 0.00000 -0.08142 -0.08141 -0.00585 D15 -1.94248 -0.00019 0.00000 -0.07881 -0.07881 -2.02129 D16 -1.16297 0.00020 0.00000 0.03430 0.03458 -1.12838 D17 -3.09483 0.00013 0.00000 0.02301 0.02333 -3.07150 D18 0.57211 0.00015 0.00000 0.03103 0.03106 0.60317 D19 1.60514 0.00018 0.00000 0.03383 0.03390 1.63904 D20 -0.32672 0.00012 0.00000 0.02254 0.02264 -0.30407 D21 -2.94297 0.00014 0.00000 0.03057 0.03037 -2.91260 D22 0.06667 -0.00019 0.00000 -0.07182 -0.07182 -0.00516 D23 2.16649 -0.00020 0.00000 -0.07497 -0.07501 2.09148 D24 -2.10281 -0.00017 0.00000 -0.07271 -0.07274 -2.17555 D25 2.23948 -0.00022 0.00000 -0.07519 -0.07516 2.16432 D26 -1.94388 -0.00023 0.00000 -0.07834 -0.07835 -2.02223 D27 0.07000 -0.00019 0.00000 -0.07609 -0.07608 -0.00607 D28 -2.02692 -0.00017 0.00000 -0.07633 -0.07629 -2.10321 D29 0.07290 -0.00018 0.00000 -0.07948 -0.07947 -0.00657 D30 2.08679 -0.00015 0.00000 -0.07722 -0.07720 2.00958 D31 1.10107 0.00002 0.00000 0.03212 0.03182 1.13289 D32 -1.66937 0.00008 0.00000 0.03462 0.03452 -1.63485 D33 -0.62311 0.00002 0.00000 0.02292 0.02290 -0.60021 D34 2.88963 0.00008 0.00000 0.02541 0.02560 2.91523 D35 3.05177 0.00002 0.00000 0.02330 0.02300 3.07476 D36 0.28132 0.00009 0.00000 0.02579 0.02571 0.30702 D37 -1.16456 0.00023 0.00000 0.03595 0.03622 -1.12835 D38 0.57049 0.00015 0.00000 0.03306 0.03308 0.60357 D39 -3.09539 0.00015 0.00000 0.02330 0.02362 -3.07178 D40 1.60611 0.00014 0.00000 0.03292 0.03297 1.63908 D41 -2.94202 0.00006 0.00000 0.03003 0.02983 -2.91219 D42 -0.32472 0.00006 0.00000 0.02027 0.02037 -0.30435 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.146108 0.001800 NO RMS Displacement 0.045898 0.001200 NO Predicted change in Energy=-2.022691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049609 1.428069 -0.000997 2 6 0 -2.646597 0.225496 0.318510 3 6 0 -2.054630 -0.979885 0.000756 4 6 0 -2.044505 -0.978352 -2.139990 5 6 0 -2.639835 0.224782 -2.461318 6 6 0 -2.049565 1.429596 -2.138921 7 1 0 -2.563288 2.348065 0.205267 8 1 0 -3.709089 0.225770 0.491752 9 1 0 -3.701386 0.221888 -2.640837 10 1 0 -0.978376 1.506231 -2.164586 11 1 0 -2.569448 2.346141 -2.345590 12 1 0 -0.977736 1.498414 0.025194 13 1 0 -2.575990 -1.895911 0.205604 14 1 0 -0.983628 -1.056981 0.031785 15 1 0 -0.972486 -1.048388 -2.163109 16 1 0 -2.558408 -1.897359 -2.349551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380095 0.000000 3 C 2.407960 1.379976 0.000000 4 C 3.219655 2.802852 2.140770 0.000000 5 C 2.801686 2.779836 2.802766 1.380290 0.000000 6 C 2.137925 2.800941 3.222397 2.407953 1.379831 7 H 1.073687 2.127220 3.372805 4.102976 3.409526 8 H 2.107652 1.076523 2.105211 3.338683 3.140689 9 H 3.339460 3.141707 3.336777 2.106342 1.076627 10 H 2.415526 3.254076 3.468112 2.703773 2.119105 11 H 2.571032 3.405953 4.102783 3.371956 2.125678 12 H 1.074498 2.119305 2.702271 3.458379 3.250762 13 H 3.371736 2.125583 1.073724 2.574141 3.407916 14 H 2.704231 2.119534 1.074222 2.418315 3.255994 15 H 3.459445 3.253284 2.420339 1.074553 2.118948 16 H 4.102810 3.410694 2.572838 1.073585 2.126642 6 7 8 9 10 6 C 0.000000 7 H 2.569575 0.000000 8 H 3.335215 2.428800 0.000000 9 H 2.106891 3.730443 3.132601 0.000000 10 H 1.074233 2.972682 4.019018 3.048136 0.000000 11 H 1.073799 2.550866 3.720922 2.425057 1.808237 12 H 2.415978 1.807846 3.049194 4.019392 2.189794 13 H 4.102795 4.243996 2.422256 3.722072 4.443506 14 H 3.468610 3.757627 3.047155 4.020525 3.375519 15 H 2.702052 4.435735 4.020044 3.047739 2.554625 16 H 3.372227 4.954871 3.728906 2.425377 3.757011 11 12 13 14 15 11 H 0.000000 12 H 2.978726 0.000000 13 H 4.950115 3.756116 0.000000 14 H 4.443869 2.555411 1.808213 0.000000 15 H 3.755850 3.357812 2.983341 2.194939 0.000000 16 H 4.243516 4.434999 2.555216 2.976059 1.808496 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 1.064311 -1.207250 0.181038 2 6 0 1.389829 -0.005858 -0.415081 3 6 0 1.075286 1.200680 0.176242 4 6 0 -1.065468 1.207335 0.181293 5 6 0 -1.389984 0.005488 -0.414906 6 6 0 -1.073598 -1.200599 0.176015 7 1 0 1.268271 -2.127986 -0.332236 8 1 0 1.565587 -0.006707 -1.477159 9 1 0 -1.566974 0.009157 -1.476879 10 1 0 -1.102094 -1.277224 1.247133 11 1 0 -1.282538 -2.116303 -0.344441 12 1 0 1.087692 -1.277784 1.252963 13 1 0 1.284872 2.115959 -0.344547 14 1 0 1.104071 1.277568 1.247322 15 1 0 -1.090860 1.277370 1.253261 16 1 0 -1.270293 2.127179 -0.333020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477175 3.7584647 2.3843984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9847328346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.000061 -0.000065 0.018068 Ang= -2.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602784092 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0016 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 0.000377191 0.001764018 -0.000219724 2 6 -0.000493900 -0.000296986 0.000064571 3 6 0.000261851 -0.001557353 0.000072304 4 6 0.000324975 -0.001137047 -0.000278840 5 6 -0.000633622 -0.000868135 -0.000052996 6 6 0.000262306 0.002033834 0.000134900 7 1 -0.000149333 0.000204989 -0.000027017 8 1 0.000178217 0.000302728 0.000091195 9 1 0.000235074 0.000098900 0.000001484 10 1 -0.000009241 -0.000069042 -0.000039264 11 1 0.000066033 0.000265501 0.000057209 12 1 -0.000183613 -0.000137032 0.000158348 13 1 0.000032435 -0.000323440 -0.000142047 14 1 0.000008078 0.000077395 -0.000089912 15 1 -0.000204349 -0.000014518 0.000170236 16 1 -0.000072101 -0.000343811 0.000099555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033834 RMS 0.000535482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115609 RMS 0.000421891 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07173 0.00295 0.01225 0.02211 0.02448 Eigenvalues --- 0.04023 0.04367 0.04774 0.05510 0.05764 Eigenvalues --- 0.05894 0.06636 0.06890 0.06924 0.07271 Eigenvalues --- 0.07669 0.08030 0.08184 0.08249 0.08837 Eigenvalues --- 0.09609 0.09810 0.11908 0.14940 0.15095 Eigenvalues --- 0.15937 0.19250 0.23678 0.36434 0.36453 Eigenvalues --- 0.36695 0.36702 0.36703 0.36729 0.36738 Eigenvalues --- 0.36739 0.36757 0.36817 0.43654 0.44864 Eigenvalues --- 0.46605 0.526851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 D21 R1 1 0.57089 -0.54593 -0.13159 0.12985 -0.12860 R10 D38 R5 D5 D34 1 0.12683 -0.12674 0.12364 0.12169 -0.11563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02505 -0.12860 -0.00020 -0.07173 2 R2 -0.63297 0.57089 0.00007 0.00295 3 R3 0.00173 -0.00315 0.00007 0.01225 4 R4 0.00140 -0.00413 -0.00006 0.02211 5 R5 -0.02518 0.12364 -0.00003 0.02448 6 R6 0.00000 0.00069 0.00013 0.04023 7 R7 0.63347 -0.54593 0.00007 0.04367 8 R8 -0.00173 0.00314 0.00007 0.04774 9 R9 -0.00140 0.00302 -0.00004 0.05510 10 R10 -0.02507 0.12683 -0.00003 0.05764 11 R11 -0.00140 0.00292 0.00003 0.05894 12 R12 -0.00173 0.00044 -0.00002 0.06636 13 R13 0.02520 -0.13159 -0.00011 0.06890 14 R14 0.00000 -0.00022 0.00014 0.06924 15 R15 0.00140 -0.00516 0.00031 0.07271 16 R16 0.00173 -0.00145 0.00012 0.07669 17 A1 0.12250 -0.10381 0.00024 0.08030 18 A2 0.02749 0.02574 -0.00017 0.08184 19 A3 -0.03994 0.04724 -0.00019 0.08249 20 A4 -0.06119 0.00635 0.00004 0.08837 21 A5 0.00819 -0.09924 0.00020 0.09609 22 A6 -0.02848 0.02845 0.00005 0.09810 23 A7 0.00033 0.00444 0.00011 0.11908 24 A8 0.00247 0.00975 0.00013 0.14940 25 A9 -0.00280 -0.00995 -0.00035 0.15095 26 A10 -0.12246 0.09159 0.00003 0.15937 27 A11 -0.02735 -0.04376 -0.00004 0.19250 28 A12 0.04005 -0.04002 0.00137 0.23678 29 A13 0.06110 0.00531 0.00001 0.36434 30 A14 -0.00824 0.11068 -0.00021 0.36453 31 A15 0.02836 -0.02192 -0.00007 0.36695 32 A16 -0.12253 0.09479 0.00006 0.36702 33 A17 -0.00828 0.10340 -0.00004 0.36703 34 A18 0.06110 0.00273 -0.00004 0.36729 35 A19 0.03991 -0.04972 0.00007 0.36738 36 A20 -0.02718 -0.04314 -0.00004 0.36739 37 A21 0.02831 -0.00948 -0.00009 0.36757 38 A22 -0.00036 -0.00183 0.00050 0.36817 39 A23 -0.00245 -0.00185 -0.00001 0.43654 40 A24 0.00282 0.00800 -0.00010 0.44864 41 A25 0.12255 -0.10334 0.00047 0.46605 42 A26 0.00818 -0.09978 0.00356 0.52685 43 A27 -0.06111 0.00355 0.000001000.00000 44 A28 -0.04020 0.05099 0.000001000.00000 45 A29 0.02756 0.02962 0.000001000.00000 46 A30 -0.02850 0.02241 0.000001000.00000 47 D1 0.06206 -0.04268 0.000001000.00000 48 D2 0.06260 -0.05328 0.000001000.00000 49 D3 0.08524 -0.09560 0.000001000.00000 50 D4 0.08579 -0.10619 0.000001000.00000 51 D5 -0.00764 0.12169 0.000001000.00000 52 D6 -0.00710 0.11110 0.000001000.00000 53 D7 -0.00033 0.00642 0.000001000.00000 54 D8 0.01869 -0.00038 0.000001000.00000 55 D9 0.05341 -0.00092 0.000001000.00000 56 D10 -0.05378 0.01686 0.000001000.00000 57 D11 -0.03477 0.01007 0.000001000.00000 58 D12 -0.00004 0.00953 0.000001000.00000 59 D13 -0.01911 0.00951 0.000001000.00000 60 D14 -0.00010 0.00271 0.000001000.00000 61 D15 0.03463 0.00217 0.000001000.00000 62 D16 0.06220 -0.05798 0.000001000.00000 63 D17 0.08510 -0.10795 0.000001000.00000 64 D18 -0.00764 0.11525 0.000001000.00000 65 D19 0.06273 -0.04338 0.000001000.00000 66 D20 0.08563 -0.09334 0.000001000.00000 67 D21 -0.00711 0.12985 0.000001000.00000 68 D22 0.00022 -0.00237 0.000001000.00000 69 D23 0.01877 -0.00819 0.000001000.00000 70 D24 0.05342 0.00616 0.000001000.00000 71 D25 -0.05328 -0.01165 0.000001000.00000 72 D26 -0.03474 -0.01748 0.000001000.00000 73 D27 -0.00009 -0.00312 0.000001000.00000 74 D28 -0.01868 -0.00802 0.000001000.00000 75 D29 -0.00014 -0.01385 0.000001000.00000 76 D30 0.03451 0.00051 0.000001000.00000 77 D31 -0.06203 0.06199 0.000001000.00000 78 D32 -0.06264 0.04734 0.000001000.00000 79 D33 0.00768 -0.10097 0.000001000.00000 80 D34 0.00708 -0.11563 0.000001000.00000 81 D35 -0.08500 0.11143 0.000001000.00000 82 D36 -0.08560 0.09678 0.000001000.00000 83 D37 -0.06212 0.03684 0.000001000.00000 84 D38 0.00756 -0.12674 0.000001000.00000 85 D39 -0.08529 0.09082 0.000001000.00000 86 D40 -0.06259 0.04948 0.000001000.00000 87 D41 0.00708 -0.11409 0.000001000.00000 88 D42 -0.08577 0.10347 0.000001000.00000 RFO step: Lambda0=5.570471556D-07 Lambda=-4.11583581D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385346 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60800 0.00163 0.00000 0.00267 0.00267 2.61067 R2 4.04009 -0.00003 0.00000 0.00401 0.00401 4.04411 R3 2.02897 0.00024 0.00000 0.00060 0.00060 2.02957 R4 2.03051 -0.00019 0.00000 -0.00050 -0.00050 2.03001 R5 2.60778 0.00172 0.00000 0.00349 0.00349 2.61126 R6 2.03433 -0.00016 0.00000 -0.00041 -0.00041 2.03392 R7 4.04547 -0.00006 0.00000 -0.00217 -0.00217 4.04330 R8 2.02904 0.00023 0.00000 0.00049 0.00049 2.02954 R9 2.02998 0.00000 0.00000 0.00002 0.00002 2.03000 R10 2.60837 0.00131 0.00000 0.00274 0.00274 2.61111 R11 2.03061 -0.00021 0.00000 -0.00060 -0.00060 2.03001 R12 2.02878 0.00031 0.00000 0.00079 0.00079 2.02957 R13 2.60750 0.00212 0.00000 0.00340 0.00340 2.61090 R14 2.03453 -0.00023 0.00000 -0.00056 -0.00056 2.03397 R15 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R16 2.02919 0.00018 0.00000 0.00039 0.00039 2.02958 A1 1.80508 -0.00023 0.00000 -0.00069 -0.00070 1.80438 A2 2.08887 0.00009 0.00000 -0.00007 -0.00007 2.08880 A3 2.07478 -0.00011 0.00000 -0.00085 -0.00085 2.07393 A4 1.76349 0.00009 0.00000 0.00059 0.00059 1.76409 A5 1.59511 0.00013 0.00000 0.00046 0.00046 1.59556 A6 2.00036 0.00003 0.00000 0.00078 0.00078 2.00114 A7 2.12029 0.00094 0.00000 0.00343 0.00342 2.12372 A8 2.05326 -0.00071 0.00000 -0.00347 -0.00347 2.04980 A9 2.04953 -0.00018 0.00000 0.00026 0.00026 2.04979 A10 1.80458 -0.00023 0.00000 -0.00003 -0.00004 1.80454 A11 2.08630 0.00023 0.00000 0.00215 0.00215 2.08844 A12 2.07570 -0.00006 0.00000 -0.00206 -0.00206 2.07364 A13 1.76572 -0.00007 0.00000 -0.00152 -0.00152 1.76420 A14 1.59502 0.00005 0.00000 0.00004 0.00004 1.59506 A15 2.00134 -0.00005 0.00000 0.00058 0.00058 2.00193 A16 1.80429 -0.00021 0.00000 0.00005 0.00005 1.80434 A17 1.59699 -0.00005 0.00000 -0.00141 -0.00141 1.59558 A18 1.76432 -0.00001 0.00000 -0.00030 -0.00029 1.76403 A19 2.07384 0.00002 0.00000 0.00071 0.00071 2.07455 A20 2.08777 0.00016 0.00000 0.00015 0.00015 2.08791 A21 2.00155 -0.00005 0.00000 -0.00004 -0.00004 2.00151 A22 2.12022 0.00094 0.00000 0.00443 0.00443 2.12464 A23 2.05075 -0.00035 0.00000 -0.00158 -0.00158 2.04918 A24 2.05229 -0.00053 0.00000 -0.00288 -0.00288 2.04941 A25 1.80597 -0.00029 0.00000 -0.00171 -0.00171 1.80426 A26 1.59476 0.00011 0.00000 0.00074 0.00074 1.59551 A27 1.76508 0.00005 0.00000 -0.00060 -0.00060 1.76448 A28 2.07519 -0.00009 0.00000 -0.00071 -0.00071 2.07448 A29 2.08657 0.00021 0.00000 0.00150 0.00150 2.08807 A30 2.00126 -0.00006 0.00000 0.00000 0.00000 2.00126 D1 1.13403 -0.00005 0.00000 -0.00310 -0.00310 1.13093 D2 -1.63263 -0.00014 0.00000 -0.00374 -0.00374 -1.63637 D3 3.07595 -0.00005 0.00000 -0.00288 -0.00288 3.07307 D4 0.30930 -0.00014 0.00000 -0.00353 -0.00353 0.30577 D5 -0.59761 -0.00003 0.00000 -0.00294 -0.00295 -0.60056 D6 2.91891 -0.00013 0.00000 -0.00359 -0.00359 2.91532 D7 -0.00537 -0.00002 0.00000 0.00368 0.00368 -0.00169 D8 -2.10305 0.00009 0.00000 0.00449 0.00449 -2.09856 D9 2.16470 0.00012 0.00000 0.00440 0.00440 2.16909 D10 -2.17695 -0.00007 0.00000 0.00379 0.00379 -2.17316 D11 2.00855 0.00004 0.00000 0.00460 0.00460 2.01315 D12 -0.00688 0.00007 0.00000 0.00450 0.00450 -0.00238 D13 2.09183 -0.00014 0.00000 0.00282 0.00282 2.09465 D14 -0.00585 -0.00003 0.00000 0.00363 0.00363 -0.00222 D15 -2.02129 0.00000 0.00000 0.00353 0.00353 -2.01776 D16 -1.12838 -0.00002 0.00000 -0.00160 -0.00160 -1.12998 D17 -3.07150 0.00012 0.00000 -0.00071 -0.00071 -3.07220 D18 0.60317 -0.00011 0.00000 -0.00225 -0.00225 0.60091 D19 1.63904 -0.00003 0.00000 -0.00172 -0.00172 1.63732 D20 -0.30407 0.00010 0.00000 -0.00083 -0.00083 -0.30490 D21 -2.91260 -0.00013 0.00000 -0.00237 -0.00237 -2.91497 D22 -0.00516 -0.00002 0.00000 0.00470 0.00470 -0.00045 D23 2.09148 -0.00005 0.00000 0.00505 0.00505 2.09653 D24 -2.17555 -0.00011 0.00000 0.00465 0.00465 -2.17091 D25 2.16432 0.00011 0.00000 0.00642 0.00642 2.17074 D26 -2.02223 0.00008 0.00000 0.00676 0.00676 -2.01547 D27 -0.00607 0.00002 0.00000 0.00636 0.00636 0.00028 D28 -2.10321 0.00006 0.00000 0.00684 0.00684 -2.09637 D29 -0.00657 0.00004 0.00000 0.00718 0.00718 0.00061 D30 2.00958 -0.00003 0.00000 0.00678 0.00678 2.01637 D31 1.13289 -0.00003 0.00000 -0.00280 -0.00280 1.13009 D32 -1.63485 -0.00005 0.00000 -0.00204 -0.00204 -1.63689 D33 -0.60021 0.00014 0.00000 -0.00139 -0.00139 -0.60160 D34 2.91523 0.00013 0.00000 -0.00063 -0.00063 2.91460 D35 3.07476 -0.00011 0.00000 -0.00306 -0.00306 3.07170 D36 0.30702 -0.00013 0.00000 -0.00230 -0.00230 0.30472 D37 -1.12835 0.00001 0.00000 -0.00067 -0.00067 -1.12902 D38 0.60357 -0.00006 0.00000 -0.00104 -0.00104 0.60252 D39 -3.07178 0.00005 0.00000 0.00056 0.00056 -3.07121 D40 1.63908 0.00006 0.00000 -0.00116 -0.00116 1.63792 D41 -2.91219 -0.00001 0.00000 -0.00153 -0.00154 -2.91373 D42 -0.30435 0.00010 0.00000 0.00007 0.00007 -0.30428 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.015769 0.001800 NO RMS Displacement 0.003853 0.001200 NO Predicted change in Energy=-2.031829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051693 1.431060 0.000141 2 6 0 -2.645387 0.224865 0.318231 3 6 0 -2.052647 -0.982050 -0.000277 4 6 0 -2.046514 -0.981798 -2.139891 5 6 0 -2.637961 0.224910 -2.461220 6 6 0 -2.047492 1.431974 -2.139903 7 1 0 -2.569491 2.349244 0.205822 8 1 0 -3.707597 0.225313 0.491856 9 1 0 -3.699283 0.224375 -2.640327 10 1 0 -0.976222 1.507899 -2.164308 11 1 0 -2.566624 2.349035 -2.347254 12 1 0 -0.980363 1.504580 0.028877 13 1 0 -2.571897 -1.899584 0.204547 14 1 0 -0.981385 -1.056333 0.028846 15 1 0 -0.975152 -1.056732 -2.163446 16 1 0 -2.564868 -1.899182 -2.347727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381507 0.000000 3 C 2.413110 1.381821 0.000000 4 C 3.225159 2.803042 2.139623 0.000000 5 C 2.803000 2.779461 2.802782 1.381741 0.000000 6 C 2.140048 2.803036 3.225761 2.413772 1.381630 7 H 1.074002 2.128705 3.377443 4.107519 3.410366 8 H 2.106567 1.076307 2.106841 3.338025 3.140825 9 H 3.338070 3.140663 3.337175 2.106403 1.076329 10 H 2.418136 3.255040 3.470096 2.710113 2.120281 11 H 2.572566 3.409268 4.107140 3.377567 2.128375 12 H 1.074234 2.119835 2.708130 3.467320 3.253578 13 H 3.377215 2.128757 1.073984 2.571916 3.409422 14 H 2.708046 2.119933 1.074230 2.417329 3.253654 15 H 3.468308 3.254365 2.417824 1.074238 2.120427 16 H 4.106866 3.409602 2.571775 1.074002 2.128378 6 7 8 9 10 6 C 0.000000 7 H 2.572215 0.000000 8 H 3.337384 2.426558 0.000000 9 H 2.106450 3.727206 3.132194 0.000000 10 H 1.074235 2.977227 4.020030 3.047801 0.000000 11 H 1.074008 2.553077 3.724588 2.425487 1.808413 12 H 2.418190 1.808340 3.047732 4.019465 2.193192 13 H 4.107399 4.248829 2.426427 3.724985 4.446189 14 H 3.468679 3.761829 3.047824 4.018914 3.374202 15 H 2.710005 4.444774 4.020016 3.047875 2.564632 16 H 3.377495 4.956789 3.725928 2.425285 3.763727 11 12 13 14 15 11 H 0.000000 12 H 2.979149 0.000000 13 H 4.956054 3.761937 0.000000 14 H 4.444701 2.560913 1.808776 0.000000 15 H 3.763750 3.371443 2.977816 2.192301 0.000000 16 H 4.248217 4.443478 2.552284 2.977569 1.808558 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 1.069448 -1.206851 0.178831 2 6 0 1.389709 -0.000833 -0.414054 3 6 0 1.070437 1.206258 0.177914 4 6 0 -1.069186 1.207252 0.178749 5 6 0 -1.389752 0.000740 -0.413512 6 6 0 -1.070600 -1.206519 0.177731 7 1 0 1.275875 -2.125148 -0.338470 8 1 0 1.565964 -0.001367 -1.475831 9 1 0 -1.566229 0.001395 -1.475274 10 1 0 -1.097703 -1.282446 1.248937 11 1 0 -1.277199 -2.123451 -0.341927 12 1 0 1.095488 -1.280403 1.250227 13 1 0 1.277081 2.123680 -0.340812 14 1 0 1.096950 1.280509 1.249247 15 1 0 -1.095350 1.282184 1.250050 16 1 0 -1.275203 2.124765 -0.340104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330786 3.7592547 2.3797935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8142382538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000033 0.000021 -0.001628 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602801770 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0017 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 0.000037045 -0.000086421 0.000101352 2 6 0.000069872 -0.000133527 -0.000107897 3 6 -0.000054286 0.000326646 -0.000027903 4 6 -0.000055069 0.000220662 0.000000690 5 6 0.000047295 -0.000008634 0.000107214 6 6 0.000002938 -0.000212720 -0.000128708 7 1 -0.000059298 -0.000090104 -0.000038404 8 1 -0.000040704 -0.000005542 0.000068986 9 1 -0.000043083 0.000009446 -0.000043742 10 1 0.000027835 -0.000024256 0.000055620 11 1 -0.000015467 -0.000066157 0.000024577 12 1 0.000034734 0.000000988 -0.000035157 13 1 0.000004506 0.000060268 -0.000002871 14 1 0.000015793 -0.000062698 0.000028245 15 1 0.000016849 0.000017945 -0.000003560 16 1 0.000011042 0.000054102 0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326646 RMS 0.000084050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306766 RMS 0.000065101 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07177 -0.00332 0.01108 0.01949 0.02438 Eigenvalues --- 0.03887 0.04359 0.04571 0.05486 0.05508 Eigenvalues --- 0.05813 0.06629 0.06891 0.06946 0.07296 Eigenvalues --- 0.07653 0.08061 0.08209 0.08228 0.08837 Eigenvalues --- 0.09686 0.09894 0.11928 0.14943 0.15112 Eigenvalues --- 0.15920 0.19266 0.24221 0.36434 0.36470 Eigenvalues --- 0.36697 0.36701 0.36702 0.36725 0.36738 Eigenvalues --- 0.36740 0.36756 0.36884 0.43643 0.44650 Eigenvalues --- 0.46639 0.542711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R13 R5 1 0.57000 -0.54707 0.13070 -0.12890 0.12837 R1 D21 D38 D5 D41 1 -0.12724 0.12412 -0.12360 0.12143 -0.11830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02506 -0.12724 0.00004 -0.07177 2 R2 -0.63349 0.57000 0.00003 -0.00332 3 R3 0.00173 -0.00213 0.00006 0.01108 4 R4 0.00140 -0.00474 -0.00004 0.01949 5 R5 -0.02508 0.12837 0.00000 0.02438 6 R6 0.00000 -0.00026 0.00001 0.03887 7 R7 0.63347 -0.54707 0.00000 0.04359 8 R8 -0.00173 0.00409 0.00001 0.04571 9 R9 -0.00140 0.00270 -0.00002 0.05486 10 R10 -0.02510 0.13070 0.00001 0.05508 11 R11 -0.00140 0.00266 -0.00005 0.05813 12 R12 -0.00173 0.00144 0.00000 0.06629 13 R13 0.02513 -0.12890 0.00001 0.06891 14 R14 0.00000 -0.00104 0.00005 0.06946 15 R15 0.00140 -0.00553 -0.00004 0.07296 16 R16 0.00173 -0.00050 -0.00001 0.07653 17 A1 0.12240 -0.10340 0.00003 0.08061 18 A2 0.02744 0.02841 -0.00005 0.08209 19 A3 -0.03996 0.04568 0.00002 0.08228 20 A4 -0.06097 0.00841 -0.00001 0.08837 21 A5 0.00815 -0.09834 0.00004 0.09686 22 A6 -0.02840 0.02542 -0.00003 0.09894 23 A7 0.00008 0.00647 -0.00005 0.11928 24 A8 0.00266 0.00758 0.00003 0.14943 25 A9 -0.00274 -0.01206 0.00001 0.15112 26 A10 -0.12240 0.09135 -0.00001 0.15920 27 A11 -0.02750 -0.04332 0.00001 0.19266 28 A12 0.03998 -0.04272 -0.00020 0.24221 29 A13 0.06096 0.00730 0.00000 0.36434 30 A14 -0.00818 0.11252 0.00005 0.36470 31 A15 0.02842 -0.02114 0.00002 0.36697 32 A16 -0.12242 0.09410 0.00002 0.36701 33 A17 -0.00806 0.10607 0.00002 0.36702 34 A18 0.06087 0.00495 0.00000 0.36725 35 A19 0.03995 -0.04879 -0.00001 0.36738 36 A20 -0.02744 -0.04401 0.00001 0.36740 37 A21 0.02841 -0.01131 -0.00001 0.36756 38 A22 -0.00007 0.00246 -0.00011 0.36884 39 A23 -0.00269 -0.00572 0.00002 0.43643 40 A24 0.00275 0.00543 -0.00011 0.44650 41 A25 0.12242 -0.10398 0.00008 0.46639 42 A26 0.00807 -0.09811 -0.00053 0.54271 43 A27 -0.06091 0.00614 0.000001000.00000 44 A28 -0.03998 0.04850 0.000001000.00000 45 A29 0.02744 0.03231 0.000001000.00000 46 A30 -0.02840 0.01982 0.000001000.00000 47 D1 0.06175 -0.04198 0.000001000.00000 48 D2 0.06231 -0.04536 0.000001000.00000 49 D3 0.08507 -0.09076 0.000001000.00000 50 D4 0.08563 -0.09414 0.000001000.00000 51 D5 -0.00770 0.12143 0.000001000.00000 52 D6 -0.00714 0.11805 0.000001000.00000 53 D7 -0.00003 0.00362 0.000001000.00000 54 D8 0.01887 -0.00117 0.000001000.00000 55 D9 0.05353 0.00023 0.000001000.00000 56 D10 -0.05353 0.01012 0.000001000.00000 57 D11 -0.03463 0.00533 0.000001000.00000 58 D12 0.00002 0.00672 0.000001000.00000 59 D13 -0.01889 0.00550 0.000001000.00000 60 D14 0.00001 0.00071 0.000001000.00000 61 D15 0.03466 0.00210 0.000001000.00000 62 D16 0.06176 -0.05726 0.000001000.00000 63 D17 0.08509 -0.10997 0.000001000.00000 64 D18 -0.00767 0.11673 0.000001000.00000 65 D19 0.06230 -0.04987 0.000001000.00000 66 D20 0.08564 -0.10258 0.000001000.00000 67 D21 -0.00713 0.12412 0.000001000.00000 68 D22 0.00008 -0.00138 0.000001000.00000 69 D23 0.01893 -0.00578 0.000001000.00000 70 D24 0.05359 0.00746 0.000001000.00000 71 D25 -0.05349 -0.00951 0.000001000.00000 72 D26 -0.03465 -0.01391 0.000001000.00000 73 D27 0.00001 -0.00067 0.000001000.00000 74 D28 -0.01886 -0.00460 0.000001000.00000 75 D29 -0.00002 -0.00900 0.000001000.00000 76 D30 0.03464 0.00424 0.000001000.00000 77 D31 -0.06172 0.05983 0.000001000.00000 78 D32 -0.06228 0.05226 0.000001000.00000 79 D33 0.00774 -0.10632 0.000001000.00000 80 D34 0.00718 -0.11389 0.000001000.00000 81 D35 -0.08502 0.11115 0.000001000.00000 82 D36 -0.08558 0.10358 0.000001000.00000 83 D37 -0.06173 0.03906 0.000001000.00000 84 D38 0.00773 -0.12360 0.000001000.00000 85 D39 -0.08504 0.08912 0.000001000.00000 86 D40 -0.06228 0.04436 0.000001000.00000 87 D41 0.00717 -0.11830 0.000001000.00000 88 D42 -0.08559 0.09442 0.000001000.00000 RFO step: Lambda0=1.709308456D-08 Lambda=-3.32362208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09665920 RMS(Int)= 0.00368619 Iteration 2 RMS(Cart)= 0.00489622 RMS(Int)= 0.00116056 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00116055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00016 0.00000 -0.00150 -0.00160 2.60907 R2 4.04411 0.00001 0.00000 -0.01099 -0.01091 4.03319 R3 2.02957 -0.00006 0.00000 -0.00229 -0.00229 2.02728 R4 2.03001 0.00003 0.00000 0.00171 0.00171 2.03172 R5 2.61126 -0.00031 0.00000 -0.01625 -0.01617 2.59509 R6 2.03392 0.00005 0.00000 0.00325 0.00325 2.03717 R7 4.04330 -0.00002 0.00000 -0.00929 -0.00941 4.03390 R8 2.02954 -0.00005 0.00000 -0.00414 -0.00414 2.02539 R9 2.03000 0.00002 0.00000 0.00246 0.00246 2.03246 R10 2.61111 -0.00027 0.00000 -0.00798 -0.00807 2.60305 R11 2.03001 0.00002 0.00000 -0.00004 -0.00004 2.02997 R12 2.02957 -0.00005 0.00000 -0.00204 -0.00204 2.02753 R13 2.61090 -0.00026 0.00000 -0.01253 -0.01237 2.59854 R14 2.03397 0.00005 0.00000 0.00329 0.00329 2.03726 R15 2.03001 0.00002 0.00000 0.00281 0.00281 2.03282 R16 2.02958 -0.00005 0.00000 -0.00339 -0.00339 2.02619 A1 1.80438 0.00002 0.00000 0.01176 0.00770 1.81208 A2 2.08880 -0.00003 0.00000 -0.01429 -0.01374 2.07507 A3 2.07393 0.00001 0.00000 0.00368 0.00393 2.07787 A4 1.76409 -0.00001 0.00000 0.02071 0.02274 1.78683 A5 1.59556 -0.00003 0.00000 -0.02179 -0.02075 1.57481 A6 2.00114 0.00003 0.00000 0.00516 0.00498 2.00612 A7 2.12372 -0.00014 0.00000 -0.01408 -0.01625 2.10746 A8 2.04980 0.00007 0.00000 0.00270 0.00348 2.05328 A9 2.04979 0.00006 0.00000 0.00765 0.00855 2.05833 A10 1.80454 0.00004 0.00000 -0.00367 -0.00760 1.79694 A11 2.08844 -0.00003 0.00000 0.01774 0.01832 2.10677 A12 2.07364 0.00003 0.00000 -0.01119 -0.01088 2.06276 A13 1.76420 0.00000 0.00000 -0.01538 -0.01314 1.75106 A14 1.59506 0.00000 0.00000 0.01630 0.01703 1.61209 A15 2.00193 -0.00001 0.00000 -0.00578 -0.00599 1.99593 A16 1.80434 0.00005 0.00000 0.01099 0.00651 1.81086 A17 1.59558 -0.00002 0.00000 -0.02027 -0.01894 1.57663 A18 1.76403 -0.00001 0.00000 0.02057 0.02264 1.78667 A19 2.07455 0.00000 0.00000 0.01233 0.01260 2.08716 A20 2.08791 -0.00003 0.00000 -0.01672 -0.01606 2.07186 A21 2.00151 0.00002 0.00000 -0.00124 -0.00146 2.00005 A22 2.12464 -0.00015 0.00000 -0.00337 -0.00557 2.11907 A23 2.04918 0.00008 0.00000 0.00147 0.00214 2.05131 A24 2.04941 0.00006 0.00000 -0.00469 -0.00376 2.04564 A25 1.80426 0.00004 0.00000 -0.00461 -0.00800 1.79626 A26 1.59551 -0.00005 0.00000 0.01117 0.01163 1.60713 A27 1.76448 -0.00001 0.00000 -0.01686 -0.01488 1.74960 A28 2.07448 0.00003 0.00000 -0.00173 -0.00147 2.07301 A29 2.08807 -0.00004 0.00000 0.00160 0.00199 2.09006 A30 2.00126 0.00003 0.00000 0.00586 0.00568 2.00694 D1 1.13093 -0.00001 0.00000 -0.07049 -0.07163 1.05931 D2 -1.63637 -0.00002 0.00000 -0.06108 -0.06124 -1.69761 D3 3.07307 -0.00002 0.00000 -0.04322 -0.04458 3.02849 D4 0.30577 -0.00003 0.00000 -0.03380 -0.03419 0.27158 D5 -0.60056 0.00002 0.00000 -0.05282 -0.05284 -0.65340 D6 2.91532 0.00001 0.00000 -0.04340 -0.04246 2.87287 D7 -0.00169 0.00002 0.00000 0.14788 0.14787 0.14618 D8 -2.09856 0.00000 0.00000 0.14722 0.14742 -1.95114 D9 2.16909 -0.00002 0.00000 0.14068 0.14085 2.30994 D10 -2.17316 0.00005 0.00000 0.15018 0.15001 -2.02315 D11 2.01315 0.00003 0.00000 0.14952 0.14957 2.16272 D12 -0.00238 0.00002 0.00000 0.14299 0.14300 0.14062 D13 2.09465 0.00003 0.00000 0.14737 0.14719 2.24184 D14 -0.00222 0.00001 0.00000 0.14671 0.14675 0.14453 D15 -2.01776 -0.00001 0.00000 0.14017 0.14018 -1.87758 D16 -1.12998 0.00000 0.00000 -0.07594 -0.07437 -1.20435 D17 -3.07220 -0.00001 0.00000 -0.06267 -0.06119 -3.13340 D18 0.60091 0.00002 0.00000 -0.06246 -0.06226 0.53866 D19 1.63732 0.00001 0.00000 -0.08637 -0.08584 1.55149 D20 -0.30490 0.00000 0.00000 -0.07309 -0.07266 -0.37756 D21 -2.91497 0.00004 0.00000 -0.07288 -0.07372 -2.98869 D22 -0.00045 0.00001 0.00000 0.16225 0.16224 0.16178 D23 2.09653 0.00001 0.00000 0.17105 0.17093 2.26745 D24 -2.17091 0.00002 0.00000 0.16763 0.16755 -2.00336 D25 2.17074 -0.00002 0.00000 0.17385 0.17393 2.34467 D26 -2.01547 -0.00001 0.00000 0.18265 0.18262 -1.83284 D27 0.00028 0.00000 0.00000 0.17923 0.17924 0.17953 D28 -2.09637 -0.00003 0.00000 0.16980 0.16996 -1.92641 D29 0.00061 -0.00003 0.00000 0.17860 0.17865 0.17926 D30 2.01637 -0.00001 0.00000 0.17517 0.17527 2.19164 D31 1.13009 0.00000 0.00000 -0.08104 -0.08196 1.04812 D32 -1.63689 -0.00001 0.00000 -0.06033 -0.06028 -1.69717 D33 -0.60160 -0.00001 0.00000 -0.06758 -0.06747 -0.66908 D34 2.91460 -0.00002 0.00000 -0.04686 -0.04579 2.86881 D35 3.07170 0.00001 0.00000 -0.05568 -0.05704 3.01466 D36 0.30472 0.00000 0.00000 -0.03497 -0.03536 0.26936 D37 -1.12902 0.00000 0.00000 -0.06522 -0.06353 -1.19255 D38 0.60252 -0.00003 0.00000 -0.05527 -0.05498 0.54754 D39 -3.07121 0.00001 0.00000 -0.04175 -0.04041 -3.11162 D40 1.63792 0.00001 0.00000 -0.08468 -0.08394 1.55398 D41 -2.91373 -0.00001 0.00000 -0.07473 -0.07539 -2.98912 D42 -0.30428 0.00002 0.00000 -0.06121 -0.06082 -0.36510 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.329163 0.001800 NO RMS Displacement 0.096575 0.001200 NO Predicted change in Energy=-9.081940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122844 1.439457 0.001105 2 6 0 -2.651534 0.203478 0.315859 3 6 0 -1.983163 -0.950343 -0.012516 4 6 0 -2.118901 -0.992478 -2.142424 5 6 0 -2.634173 0.244297 -2.462289 6 6 0 -1.974909 1.403738 -2.127734 7 1 0 -2.715505 2.316456 0.175750 8 1 0 -3.715131 0.141593 0.480391 9 1 0 -3.696601 0.312792 -2.631981 10 1 0 -0.899803 1.396263 -2.092077 11 1 0 -2.413639 2.352794 -2.365334 12 1 0 -1.060651 1.587597 0.076763 13 1 0 -2.397712 -1.909642 0.225465 14 1 0 -0.908204 -0.925337 -0.037021 15 1 0 -1.060220 -1.160315 -2.212857 16 1 0 -2.721586 -1.862773 -2.317131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380662 0.000000 3 C 2.393918 1.373263 0.000000 4 C 3.241766 2.785169 2.134646 0.000000 5 C 2.785351 2.778502 2.802208 1.377473 0.000000 6 C 2.134272 2.805280 3.164794 2.400584 1.375086 7 H 1.072788 2.118584 3.353169 4.083982 3.355549 8 H 2.109395 1.078026 2.105943 3.273107 3.136620 9 H 3.267909 3.129516 3.375348 2.105358 1.078072 10 H 2.424686 3.207717 3.317349 2.682316 2.114740 11 H 2.553190 3.444553 4.078208 3.365621 2.122215 12 H 1.075138 2.122230 2.701877 3.563912 3.275242 13 H 3.367841 2.130228 1.071793 2.554569 3.452446 14 H 2.658769 2.106643 1.075529 2.429613 3.198271 15 H 3.576257 3.284298 2.395291 1.074214 2.124259 16 H 4.078901 3.347676 2.586320 1.072923 2.113872 6 7 8 9 10 6 C 0.000000 7 H 2.586034 0.000000 8 H 3.379897 2.412900 0.000000 9 H 2.099679 3.586164 3.117132 0.000000 10 H 1.075722 3.047386 4.014705 3.047537 0.000000 11 H 1.072215 2.559208 3.831637 2.424603 1.811441 12 H 2.393633 1.810960 3.049608 3.988815 2.183196 13 H 4.085927 4.238321 2.451153 3.845948 4.306244 14 H 3.306589 3.717637 3.047113 4.005238 3.100508 15 H 2.723650 4.531373 3.999638 3.048969 2.564451 16 H 3.356113 4.866256 3.582003 2.404759 3.740435 11 12 13 14 15 11 H 0.000000 12 H 2.894812 0.000000 13 H 4.988071 3.747068 0.000000 14 H 4.293427 2.520123 1.804546 0.000000 15 H 3.767881 3.576783 2.880241 2.193761 0.000000 16 H 4.227075 4.516025 2.563569 3.060399 1.806781 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 1.153720 -1.137199 0.108469 2 6 0 1.383447 0.118130 -0.418413 3 6 0 0.973250 1.245738 0.249486 4 6 0 -1.153948 1.139577 0.106405 5 6 0 -1.385158 -0.116046 -0.410686 6 6 0 -0.972931 -1.249918 0.249060 7 1 0 1.391028 -1.999423 -0.484092 8 1 0 1.546897 0.192191 -1.481399 9 1 0 -1.546044 -0.195321 -1.473734 10 1 0 -0.941547 -1.240858 1.324287 11 1 0 -1.142371 -2.212855 -0.191039 12 1 0 1.235887 -1.280580 1.170831 13 1 0 1.145267 2.219618 -0.163682 14 1 0 0.946879 1.218206 1.324339 15 1 0 -1.239507 1.301235 1.164934 16 1 0 -1.386775 1.996088 -0.496376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808101 3.7702543 2.4051014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5664486562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999379 -0.000129 -0.000046 -0.035246 Ang= -4.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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(RHF) = -231.601729278 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0014 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 0.001296431 0.002483401 -0.000363740 2 6 -0.003484241 0.003367164 0.000142485 3 6 0.003361223 -0.006305728 0.000162156 4 6 0.001844524 -0.005224196 0.000170348 5 6 -0.004019330 0.000059465 0.000190322 6 6 0.001724699 0.005022307 0.000483693 7 1 0.000562971 0.001748283 -0.000041434 8 1 0.001511435 -0.000354050 0.000764042 9 1 0.001310249 -0.000223930 -0.000906071 10 1 -0.000968120 0.000442947 -0.001092007 11 1 -0.000094235 0.001545892 0.000289520 12 1 -0.001032461 0.000028388 0.000337670 13 1 -0.001869206 -0.001142540 -0.000434872 14 1 -0.000451080 -0.000416835 0.000275354 15 1 -0.000091285 0.000709767 0.000010916 16 1 0.000398426 -0.001740336 0.000011619 ------------------------------------------------------------------- Cartesian Forces: Max 0.006305728 RMS 0.001947232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007073680 RMS 0.001504468 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.07200 0.00297 0.00982 0.01983 0.02449 Eigenvalues --- 0.03819 0.04380 0.04600 0.05467 0.05487 Eigenvalues --- 0.05827 0.06654 0.06847 0.06970 0.07372 Eigenvalues --- 0.07640 0.08048 0.08157 0.08279 0.08843 Eigenvalues --- 0.09707 0.09855 0.11958 0.14840 0.15036 Eigenvalues --- 0.15978 0.19238 0.24308 0.36435 0.36474 Eigenvalues --- 0.36698 0.36701 0.36715 0.36726 0.36738 Eigenvalues --- 0.36746 0.36763 0.36914 0.43611 0.44649 Eigenvalues --- 0.46601 0.547601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R10 R5 1 0.56442 -0.55276 -0.13012 0.12983 0.12869 R1 D21 D38 D41 D5 1 -0.12620 0.12341 -0.12076 -0.12026 0.11982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00413 -0.12620 0.00012 -0.07200 2 R2 -0.53287 0.56442 -0.00217 0.00297 3 R3 0.00142 -0.00228 -0.00080 0.00982 4 R4 0.00115 -0.00457 -0.00103 0.01983 5 R5 -0.03002 0.12869 0.00036 0.02449 6 R6 0.00000 -0.00017 0.00002 0.03819 7 R7 0.52985 -0.55276 -0.00001 0.04380 8 R8 -0.00143 0.00392 -0.00050 0.04600 9 R9 -0.00115 0.00282 -0.00020 0.05467 10 R10 -0.00483 0.12983 -0.00026 0.05487 11 R11 -0.00116 0.00274 0.00111 0.05827 12 R12 -0.00143 0.00136 0.00030 0.06654 13 R13 0.03089 -0.13012 0.00028 0.06847 14 R14 0.00000 -0.00068 -0.00078 0.06970 15 R15 0.00115 -0.00557 0.00066 0.07372 16 R16 0.00142 -0.00045 -0.00010 0.07640 17 A1 0.06940 -0.10103 -0.00047 0.08048 18 A2 -0.11905 0.02793 0.00036 0.08157 19 A3 0.05318 0.04571 -0.00107 0.08279 20 A4 -0.00772 0.00887 -0.00008 0.08843 21 A5 0.00847 -0.09840 0.00078 0.09707 22 A6 0.03612 0.02653 0.00019 0.09855 23 A7 0.06755 0.01038 0.00081 0.11958 24 A8 -0.02483 0.00585 -0.00079 0.14840 25 A9 -0.04483 -0.01381 0.00042 0.15036 26 A10 -0.13152 0.09315 0.00013 0.15978 27 A11 0.08010 -0.04344 0.00040 0.19238 28 A12 0.00238 -0.04248 0.00286 0.24308 29 A13 0.05206 0.00647 0.00013 0.36435 30 A14 -0.00505 0.11323 -0.00095 0.36474 31 A15 -0.04081 -0.02121 -0.00019 0.36698 32 A16 -0.06930 0.09348 -0.00013 0.36701 33 A17 -0.00684 0.10562 -0.00056 0.36715 34 A18 0.00665 0.00636 -0.00013 0.36726 35 A19 -0.05333 -0.05012 -0.00009 0.36738 36 A20 0.11912 -0.04406 -0.00037 0.36746 37 A21 -0.03605 -0.01257 0.00060 0.36763 38 A22 -0.06708 -0.00270 0.00266 0.36914 39 A23 0.02385 -0.00409 -0.00047 0.43611 40 A24 0.04512 0.00726 0.00206 0.44649 41 A25 0.13179 -0.10489 0.00173 0.46601 42 A26 0.00339 -0.09792 0.01271 0.54760 43 A27 -0.05083 0.00714 0.000001000.00000 44 A28 -0.00112 0.04801 0.000001000.00000 45 A29 -0.08083 0.03120 0.000001000.00000 46 A30 0.04124 0.01867 0.000001000.00000 47 D1 0.03808 -0.04254 0.000001000.00000 48 D2 0.05463 -0.04642 0.000001000.00000 49 D3 0.01776 -0.08850 0.000001000.00000 50 D4 0.03431 -0.09237 0.000001000.00000 51 D5 -0.03084 0.11982 0.000001000.00000 52 D6 -0.01428 0.11595 0.000001000.00000 53 D7 0.08063 -0.00746 0.000001000.00000 54 D8 0.05772 -0.01099 0.000001000.00000 55 D9 0.02124 -0.00964 0.000001000.00000 56 D10 0.18702 0.00116 0.000001000.00000 57 D11 0.16411 -0.00237 0.000001000.00000 58 D12 0.12763 -0.00102 0.000001000.00000 59 D13 0.14860 -0.00299 0.000001000.00000 60 D14 0.12569 -0.00652 0.000001000.00000 61 D15 0.08921 -0.00517 0.000001000.00000 62 D16 0.07109 -0.05890 0.000001000.00000 63 D17 0.06307 -0.11379 0.000001000.00000 64 D18 -0.01090 0.11530 0.000001000.00000 65 D19 0.05885 -0.05079 0.000001000.00000 66 D20 0.05083 -0.10568 0.000001000.00000 67 D21 -0.02313 0.12341 0.000001000.00000 68 D22 -0.08170 0.00904 0.000001000.00000 69 D23 -0.14969 0.00150 0.000001000.00000 70 D24 -0.18775 0.01517 0.000001000.00000 71 D25 -0.02316 -0.00012 0.000001000.00000 72 D26 -0.09115 -0.00767 0.000001000.00000 73 D27 -0.12922 0.00601 0.000001000.00000 74 D28 -0.05925 0.00403 0.000001000.00000 75 D29 -0.12724 -0.00352 0.000001000.00000 76 D30 -0.16530 0.01015 0.000001000.00000 77 D31 -0.03696 0.05692 0.000001000.00000 78 D32 -0.05331 0.05395 0.000001000.00000 79 D33 0.03116 -0.10990 0.000001000.00000 80 D34 0.01481 -0.11286 0.000001000.00000 81 D35 -0.01806 0.10810 0.000001000.00000 82 D36 -0.03441 0.10514 0.000001000.00000 83 D37 -0.07011 0.04231 0.000001000.00000 84 D38 0.01213 -0.12076 0.000001000.00000 85 D39 -0.06184 0.09190 0.000001000.00000 86 D40 -0.05831 0.04281 0.000001000.00000 87 D41 0.02394 -0.12026 0.000001000.00000 88 D42 -0.05003 0.09241 0.000001000.00000 RFO step: Lambda0=2.004420102D-07 Lambda=-1.59291603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06286893 RMS(Int)= 0.00156128 Iteration 2 RMS(Cart)= 0.00207269 RMS(Int)= 0.00048716 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00048716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60907 0.00454 0.00000 0.00342 0.00332 2.61239 R2 4.03319 0.00047 0.00000 0.01359 0.01363 4.04682 R3 2.02728 0.00111 0.00000 0.00236 0.00236 2.02963 R4 2.03172 -0.00099 0.00000 -0.00205 -0.00205 2.02966 R5 2.59509 0.00707 0.00000 0.01455 0.01463 2.60972 R6 2.03717 -0.00135 0.00000 -0.00327 -0.00327 2.03391 R7 4.03390 0.00035 0.00000 0.01233 0.01228 4.04617 R8 2.02539 0.00165 0.00000 0.00398 0.00398 2.02938 R9 2.03246 -0.00047 0.00000 -0.00208 -0.00208 2.03038 R10 2.60305 0.00671 0.00000 0.00891 0.00882 2.61187 R11 2.02997 -0.00020 0.00000 -0.00023 -0.00023 2.02974 R12 2.02753 0.00119 0.00000 0.00226 0.00226 2.02979 R13 2.59854 0.00601 0.00000 0.01133 0.01146 2.61000 R14 2.03726 -0.00116 0.00000 -0.00321 -0.00321 2.03405 R15 2.03282 -0.00101 0.00000 -0.00262 -0.00262 2.03020 R16 2.02619 0.00134 0.00000 0.00309 0.00309 2.02928 A1 1.81208 -0.00035 0.00000 -0.00400 -0.00569 1.80639 A2 2.07507 0.00053 0.00000 0.00829 0.00857 2.08364 A3 2.07787 0.00009 0.00000 -0.00033 -0.00029 2.07757 A4 1.78683 -0.00020 0.00000 -0.01653 -0.01572 1.77111 A5 1.57481 0.00037 0.00000 0.01430 0.01476 1.58957 A6 2.00612 -0.00056 0.00000 -0.00485 -0.00491 2.00120 A7 2.10746 0.00257 0.00000 0.01617 0.01525 2.12271 A8 2.05328 -0.00087 0.00000 -0.00326 -0.00297 2.05031 A9 2.05833 -0.00151 0.00000 -0.00791 -0.00756 2.05077 A10 1.79694 -0.00070 0.00000 0.00556 0.00391 1.80086 A11 2.10677 0.00046 0.00000 -0.01304 -0.01285 2.09392 A12 2.06276 -0.00038 0.00000 0.00646 0.00666 2.06942 A13 1.75106 -0.00005 0.00000 0.00634 0.00731 1.75836 A14 1.61209 0.00023 0.00000 -0.01082 -0.01054 1.60155 A15 1.99593 0.00019 0.00000 0.00635 0.00625 2.00218 A16 1.81086 -0.00074 0.00000 -0.00284 -0.00476 1.80609 A17 1.57663 0.00023 0.00000 0.01203 0.01266 1.58929 A18 1.78667 0.00009 0.00000 -0.01624 -0.01541 1.77126 A19 2.08716 0.00016 0.00000 -0.00744 -0.00740 2.07976 A20 2.07186 0.00032 0.00000 0.01023 0.01058 2.08244 A21 2.00005 -0.00025 0.00000 0.00055 0.00046 2.00051 A22 2.11907 0.00248 0.00000 0.00698 0.00603 2.12510 A23 2.05131 -0.00136 0.00000 -0.00215 -0.00196 2.04935 A24 2.04564 -0.00088 0.00000 0.00289 0.00324 2.04888 A25 1.79626 -0.00085 0.00000 0.00539 0.00405 1.80031 A26 1.60713 0.00080 0.00000 -0.00569 -0.00557 1.60156 A27 1.74960 -0.00002 0.00000 0.00798 0.00880 1.75841 A28 2.07301 -0.00063 0.00000 -0.00219 -0.00202 2.07098 A29 2.09006 0.00108 0.00000 0.00234 0.00243 2.09248 A30 2.00694 -0.00045 0.00000 -0.00446 -0.00454 2.00240 D1 1.05931 0.00021 0.00000 0.04796 0.04753 1.10684 D2 -1.69761 0.00000 0.00000 0.03549 0.03543 -1.66217 D3 3.02849 -0.00001 0.00000 0.02869 0.02816 3.05666 D4 0.27158 -0.00022 0.00000 0.01621 0.01607 0.28764 D5 -0.65340 -0.00006 0.00000 0.03344 0.03347 -0.61993 D6 2.87287 -0.00027 0.00000 0.02097 0.02137 2.89424 D7 0.14618 -0.00077 0.00000 -0.09477 -0.09467 0.05151 D8 -1.95114 -0.00019 0.00000 -0.09181 -0.09167 -2.04281 D9 2.30994 0.00009 0.00000 -0.08702 -0.08690 2.22305 D10 -2.02315 -0.00112 0.00000 -0.09490 -0.09491 -2.11806 D11 2.16272 -0.00055 0.00000 -0.09194 -0.09191 2.07081 D12 0.14062 -0.00026 0.00000 -0.08715 -0.08714 0.05348 D13 2.24184 -0.00061 0.00000 -0.09160 -0.09161 2.15023 D14 0.14453 -0.00004 0.00000 -0.08864 -0.08860 0.05592 D15 -1.87758 0.00024 0.00000 -0.08385 -0.08383 -1.96141 D16 -1.20435 0.00020 0.00000 0.04664 0.04732 -1.15704 D17 -3.13340 0.00054 0.00000 0.04078 0.04142 -3.09198 D18 0.53866 -0.00007 0.00000 0.03922 0.03933 0.57798 D19 1.55149 0.00054 0.00000 0.06016 0.06040 1.61188 D20 -0.37756 0.00089 0.00000 0.05430 0.05450 -0.32306 D21 -2.98869 0.00028 0.00000 0.05274 0.05241 -2.93628 D22 0.16178 -0.00091 0.00000 -0.10732 -0.10721 0.05458 D23 2.26745 -0.00079 0.00000 -0.11203 -0.11201 2.15544 D24 -2.00336 -0.00098 0.00000 -0.11030 -0.11026 -2.11361 D25 2.34467 -0.00070 0.00000 -0.11687 -0.11679 2.22789 D26 -1.83284 -0.00058 0.00000 -0.12158 -0.12159 -1.95443 D27 0.17953 -0.00077 0.00000 -0.11985 -0.11983 0.05970 D28 -1.92641 -0.00046 0.00000 -0.11192 -0.11180 -2.03820 D29 0.17926 -0.00034 0.00000 -0.11663 -0.11660 0.06267 D30 2.19164 -0.00053 0.00000 -0.11490 -0.11484 2.07679 D31 1.04812 0.00023 0.00000 0.05707 0.05674 1.10487 D32 -1.69717 -0.00022 0.00000 0.03476 0.03484 -1.66233 D33 -0.66908 0.00035 0.00000 0.04688 0.04696 -0.62211 D34 2.86881 -0.00010 0.00000 0.02457 0.02506 2.89387 D35 3.01466 -0.00002 0.00000 0.03996 0.03943 3.05409 D36 0.26936 -0.00047 0.00000 0.01766 0.01753 0.28689 D37 -1.19255 0.00008 0.00000 0.03691 0.03768 -1.15487 D38 0.54754 0.00032 0.00000 0.03267 0.03281 0.58035 D39 -3.11162 0.00020 0.00000 0.02225 0.02281 -3.08881 D40 1.55398 0.00042 0.00000 0.05806 0.05845 1.61242 D41 -2.98912 0.00066 0.00000 0.05381 0.05358 -2.93554 D42 -0.36510 0.00054 0.00000 0.04340 0.04358 -0.32151 Item Value Threshold Converged? Maximum Force 0.007074 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.220716 0.001800 NO RMS Displacement 0.062808 0.001200 NO Predicted change in Energy=-9.870260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076806 1.437284 0.002851 2 6 0 -2.646204 0.217614 0.317920 3 6 0 -2.027378 -0.974720 -0.002343 4 6 0 -2.071647 -0.988230 -2.142985 5 6 0 -2.637567 0.231911 -2.461277 6 6 0 -2.022018 1.425268 -2.137899 7 1 0 -2.624376 2.340507 0.197551 8 1 0 -3.708171 0.195439 0.491570 9 1 0 -3.698755 0.254568 -2.640007 10 1 0 -0.948609 1.469494 -2.143731 11 1 0 -2.511160 2.356035 -2.355996 12 1 0 -1.008872 1.541707 0.049770 13 1 0 -2.514509 -1.907029 0.213911 14 1 0 -0.953786 -1.015622 0.008756 15 1 0 -1.003831 -1.096587 -2.184251 16 1 0 -2.620885 -1.890063 -2.339871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382418 0.000000 3 C 2.412516 1.381005 0.000000 4 C 3.238481 2.800041 2.141142 0.000000 5 C 2.799877 2.779248 2.806180 1.382143 0.000000 6 C 2.141485 2.806971 3.212564 2.414013 1.381151 7 H 1.074036 2.126415 3.374477 4.106593 3.393483 8 H 2.107695 1.076298 2.106724 3.319663 3.141151 9 H 3.318771 3.139835 3.355878 2.106907 1.076372 10 H 2.425218 3.241722 3.423955 2.702151 2.117788 11 H 2.568449 3.426501 4.107025 3.379741 2.130485 12 H 1.074052 2.122731 2.715231 3.512584 3.267043 13 H 3.379432 2.131260 1.073901 2.568127 3.427366 14 H 2.697769 2.116774 1.074429 2.424944 3.239216 15 H 3.514995 3.268849 2.413135 1.074092 2.123851 16 H 4.105558 3.392167 2.579562 1.074118 2.125509 6 7 8 9 10 6 C 0.000000 7 H 2.579694 0.000000 8 H 3.357037 2.421234 0.000000 9 H 2.105730 3.682006 3.132150 0.000000 10 H 1.074336 3.008067 4.022836 3.047235 0.000000 11 H 1.073849 2.556103 3.769568 2.430474 1.809027 12 H 2.413693 1.808252 3.048580 4.015855 2.195516 13 H 4.108255 4.248989 2.433576 3.770913 4.405840 14 H 3.421577 3.753681 3.047362 4.020471 3.287708 15 H 2.720038 4.484726 4.017810 3.048926 2.566994 16 H 3.375034 4.933178 3.680838 2.418952 3.757871 11 12 13 14 15 11 H 0.000000 12 H 2.950882 0.000000 13 H 4.977765 3.766652 0.000000 14 H 4.402901 2.558251 1.809020 0.000000 15 H 3.771224 3.457090 2.947905 2.195071 0.000000 16 H 4.247545 4.481743 2.556053 3.009970 1.807950 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 1.103620 -1.184623 0.153850 2 6 0 1.388912 0.042761 -0.414671 3 6 0 1.036661 1.226456 0.203358 4 6 0 -1.103503 1.185264 0.153467 5 6 0 -1.389026 -0.042551 -0.413335 6 6 0 -1.036874 -1.227321 0.203014 7 1 0 1.322774 -2.082517 -0.393243 8 1 0 1.564726 0.069479 -1.476177 9 1 0 -1.564332 -0.069656 -1.474990 10 1 0 -1.044393 -1.271795 1.276403 11 1 0 -1.229831 -2.163304 -0.286735 12 1 0 1.150388 -1.287927 1.221899 13 1 0 1.230298 2.164038 -0.283166 14 1 0 1.043893 1.267514 1.276978 15 1 0 -1.150328 1.292418 1.221175 16 1 0 -1.321929 2.081830 -0.396251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334131 3.7566602 2.3798502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7948857105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.000123 0.000059 0.022115 Ang= 2.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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(RHF) = -231.602699202 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0017 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 -0.000254244 -0.000374543 -0.000067938 2 6 0.000352165 0.000320278 -0.000037229 3 6 -0.000069692 0.000150525 0.000091881 4 6 -0.000141447 0.000072831 0.000094453 5 6 0.000165531 0.000062754 0.000039217 6 6 -0.000125064 -0.000356337 -0.000020642 7 1 0.000208027 0.000131510 -0.000026611 8 1 -0.000012286 -0.000070878 0.000050673 9 1 -0.000000983 0.000007717 -0.000063910 10 1 0.000038740 0.000250236 -0.000018915 11 1 -0.000235162 -0.000122516 0.000094636 12 1 0.000080589 -0.000215085 -0.000119249 13 1 -0.000300852 0.000200161 -0.000136473 14 1 -0.000016489 -0.000320583 0.000012409 15 1 0.000055206 0.000383500 0.000086069 16 1 0.000255962 -0.000119570 0.000021629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383500 RMS 0.000174268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389988 RMS 0.000113261 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07265 0.00287 0.01204 0.01998 0.02441 Eigenvalues --- 0.03749 0.04364 0.04437 0.05428 0.05521 Eigenvalues --- 0.05932 0.06639 0.06854 0.06905 0.07311 Eigenvalues --- 0.07649 0.08046 0.08172 0.08235 0.08829 Eigenvalues --- 0.09702 0.09949 0.11944 0.14958 0.15136 Eigenvalues --- 0.15909 0.19263 0.24306 0.36434 0.36474 Eigenvalues --- 0.36698 0.36701 0.36715 0.36727 0.36738 Eigenvalues --- 0.36747 0.36767 0.36916 0.43641 0.44496 Eigenvalues --- 0.46641 0.548801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 D21 R13 1 0.56078 -0.54812 0.13251 0.13204 -0.13126 R5 R1 D18 D38 D34 1 0.12993 -0.12830 0.12560 -0.12261 -0.12131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01171 -0.12830 0.00001 -0.07265 2 R2 -0.58870 0.56078 -0.00079 0.00287 3 R3 0.00159 -0.00230 0.00010 0.01204 4 R4 0.00129 -0.00452 -0.00003 0.01998 5 R5 -0.03178 0.12993 0.00004 0.02441 6 R6 0.00000 -0.00020 0.00018 0.03749 7 R7 0.58815 -0.54812 -0.00001 0.04364 8 R8 -0.00160 0.00537 -0.00003 0.04437 9 R9 -0.00129 0.00282 -0.00001 0.05428 10 R10 -0.01185 0.13251 0.00004 0.05521 11 R11 -0.00129 0.00370 -0.00013 0.05932 12 R12 -0.00160 0.00168 -0.00005 0.06639 13 R13 0.03194 -0.13126 -0.00001 0.06854 14 R14 0.00000 -0.00010 -0.00003 0.06905 15 R15 0.00129 -0.00577 0.00011 0.07311 16 R16 0.00159 -0.00024 0.00005 0.07649 17 A1 0.09662 -0.10081 -0.00003 0.08046 18 A2 -0.05441 0.02838 0.00005 0.08172 19 A3 0.04927 0.04555 0.00001 0.08235 20 A4 -0.03470 0.01000 -0.00001 0.08829 21 A5 0.00142 -0.09840 -0.00005 0.09702 22 A6 -0.02731 0.02406 -0.00016 0.09949 23 A7 0.03853 0.00680 -0.00009 0.11944 24 A8 -0.01311 0.00929 -0.00003 0.14958 25 A9 -0.02683 -0.01454 0.00004 0.15136 26 A10 -0.12996 0.09223 -0.00002 0.15909 27 A11 0.03257 -0.04533 -0.00004 0.19263 28 A12 0.05734 -0.04151 -0.00010 0.24306 29 A13 0.05356 0.01010 -0.00001 0.36434 30 A14 -0.01106 0.11795 0.00000 0.36474 31 A15 -0.04461 -0.02411 0.00001 0.36698 32 A16 -0.09660 0.09445 -0.00002 0.36701 33 A17 -0.00107 0.11059 0.00002 0.36715 34 A18 0.03447 0.00931 0.00001 0.36727 35 A19 -0.04934 -0.05034 0.00001 0.36738 36 A20 0.05432 -0.04461 0.00006 0.36747 37 A21 0.02741 -0.01459 -0.00002 0.36767 38 A22 -0.03850 -0.00255 -0.00006 0.36916 39 A23 0.01298 -0.00519 -0.00002 0.43641 40 A24 0.02691 0.00917 0.00014 0.44496 41 A25 0.12999 -0.10154 0.00005 0.46641 42 A26 0.01079 -0.09887 -0.00058 0.54880 43 A27 -0.05338 0.00800 0.000001000.00000 44 A28 -0.05709 0.04460 0.000001000.00000 45 A29 -0.03284 0.03525 0.000001000.00000 46 A30 0.04469 0.01771 0.000001000.00000 47 D1 0.05035 -0.04405 0.000001000.00000 48 D2 0.06079 -0.04564 0.000001000.00000 49 D3 0.04870 -0.08864 0.000001000.00000 50 D4 0.05913 -0.09023 0.000001000.00000 51 D5 -0.02556 0.11850 0.000001000.00000 52 D6 -0.01512 0.11691 0.000001000.00000 53 D7 0.04280 0.00176 0.000001000.00000 54 D8 0.07698 0.00105 0.000001000.00000 55 D9 0.03539 0.00416 0.000001000.00000 56 D10 0.07835 0.00734 0.000001000.00000 57 D11 0.11252 0.00664 0.000001000.00000 58 D12 0.07093 0.00975 0.000001000.00000 59 D13 0.11013 0.00446 0.000001000.00000 60 D14 0.14431 0.00375 0.000001000.00000 61 D15 0.10272 0.00686 0.000001000.00000 62 D16 0.06518 -0.05503 0.000001000.00000 63 D17 0.07489 -0.11145 0.000001000.00000 64 D18 -0.00591 0.12560 0.000001000.00000 65 D19 0.05753 -0.04859 0.000001000.00000 66 D20 0.06725 -0.10501 0.000001000.00000 67 D21 -0.01355 0.13204 0.000001000.00000 68 D22 -0.04292 0.00166 0.000001000.00000 69 D23 -0.11024 -0.00353 0.000001000.00000 70 D24 -0.07829 0.00842 0.000001000.00000 71 D25 -0.03577 -0.00787 0.000001000.00000 72 D26 -0.10309 -0.01306 0.000001000.00000 73 D27 -0.07114 -0.00111 0.000001000.00000 74 D28 -0.07732 -0.00478 0.000001000.00000 75 D29 -0.14463 -0.00996 0.000001000.00000 76 D30 -0.11269 0.00199 0.000001000.00000 77 D31 -0.05017 0.05700 0.000001000.00000 78 D32 -0.06055 0.05078 0.000001000.00000 79 D33 0.02562 -0.11509 0.000001000.00000 80 D34 0.01524 -0.12131 0.000001000.00000 81 D35 -0.04875 0.11318 0.000001000.00000 82 D36 -0.05913 0.10697 0.000001000.00000 83 D37 -0.06498 0.04020 0.000001000.00000 84 D38 0.00617 -0.12261 0.000001000.00000 85 D39 -0.07462 0.08519 0.000001000.00000 86 D40 -0.05744 0.04349 0.000001000.00000 87 D41 0.01371 -0.11933 0.000001000.00000 88 D42 -0.06708 0.08847 0.000001000.00000 RFO step: Lambda0=6.496789565D-10 Lambda=-2.04548934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03245225 RMS(Int)= 0.00041831 Iteration 2 RMS(Cart)= 0.00054881 RMS(Int)= 0.00012489 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61239 -0.00034 0.00000 -0.00327 -0.00327 2.60912 R2 4.04682 -0.00013 0.00000 -0.00464 -0.00463 4.04219 R3 2.02963 0.00000 0.00000 -0.00020 -0.00020 2.02944 R4 2.02966 0.00005 0.00000 0.00061 0.00061 2.03027 R5 2.60972 -0.00026 0.00000 0.00033 0.00033 2.61005 R6 2.03391 0.00002 0.00000 0.00023 0.00023 2.03414 R7 4.04617 -0.00010 0.00000 -0.00551 -0.00552 4.04065 R8 2.02938 -0.00006 0.00000 -0.00021 -0.00021 2.02917 R9 2.03038 0.00000 0.00000 -0.00032 -0.00032 2.03006 R10 2.61187 -0.00016 0.00000 -0.00160 -0.00160 2.61027 R11 2.02974 0.00001 0.00000 0.00030 0.00030 2.03004 R12 2.02979 -0.00003 0.00000 -0.00048 -0.00048 2.02931 R13 2.61000 -0.00039 0.00000 -0.00060 -0.00060 2.60940 R14 2.03405 0.00001 0.00000 -0.00002 -0.00002 2.03403 R15 2.03020 0.00005 0.00000 0.00007 0.00007 2.03027 R16 2.02928 -0.00002 0.00000 0.00009 0.00009 2.02937 A1 1.80639 0.00006 0.00000 -0.00155 -0.00197 1.80442 A2 2.08364 0.00003 0.00000 0.00525 0.00532 2.08895 A3 2.07757 0.00000 0.00000 -0.00356 -0.00354 2.07403 A4 1.77111 -0.00007 0.00000 -0.00698 -0.00676 1.76436 A5 1.58957 -0.00007 0.00000 0.00484 0.00493 1.59450 A6 2.00120 0.00000 0.00000 0.00006 0.00004 2.00125 A7 2.12271 -0.00006 0.00000 0.00090 0.00066 2.12338 A8 2.05031 0.00005 0.00000 -0.00045 -0.00035 2.04996 A9 2.05077 0.00000 0.00000 -0.00079 -0.00070 2.05007 A10 1.80086 0.00004 0.00000 0.00391 0.00346 1.80431 A11 2.09392 -0.00002 0.00000 -0.00546 -0.00539 2.08852 A12 2.06942 0.00003 0.00000 0.00585 0.00589 2.07531 A13 1.75836 -0.00001 0.00000 0.00467 0.00490 1.76326 A14 1.60155 -0.00009 0.00000 -0.00698 -0.00688 1.59467 A15 2.00218 0.00001 0.00000 -0.00119 -0.00122 2.00096 A16 1.80609 0.00005 0.00000 -0.00064 -0.00108 1.80501 A17 1.58929 -0.00004 0.00000 0.00518 0.00529 1.59458 A18 1.77126 -0.00005 0.00000 -0.00752 -0.00729 1.76397 A19 2.07976 -0.00005 0.00000 -0.00687 -0.00684 2.07292 A20 2.08244 0.00002 0.00000 0.00669 0.00677 2.08921 A21 2.00051 0.00004 0.00000 0.00146 0.00144 2.00194 A22 2.12510 -0.00011 0.00000 -0.00216 -0.00238 2.12272 A23 2.04935 0.00002 0.00000 0.00076 0.00085 2.05020 A24 2.04888 0.00008 0.00000 0.00152 0.00161 2.05050 A25 1.80031 0.00007 0.00000 0.00455 0.00415 1.80446 A26 1.60156 -0.00009 0.00000 -0.00627 -0.00620 1.59536 A27 1.75841 -0.00001 0.00000 0.00489 0.00511 1.76352 A28 2.07098 0.00004 0.00000 0.00408 0.00411 2.07510 A29 2.09248 -0.00003 0.00000 -0.00497 -0.00492 2.08757 A30 2.00240 0.00001 0.00000 -0.00074 -0.00076 2.00164 D1 1.10684 0.00002 0.00000 0.02245 0.02230 1.12914 D2 -1.66217 0.00006 0.00000 0.02366 0.02362 -1.63855 D3 3.05666 -0.00001 0.00000 0.01520 0.01505 3.07171 D4 0.28764 0.00003 0.00000 0.01642 0.01638 0.30402 D5 -0.61993 0.00006 0.00000 0.01879 0.01877 -0.60116 D6 2.89424 0.00010 0.00000 0.02001 0.02010 2.91434 D7 0.05151 -0.00011 0.00000 -0.04878 -0.04878 0.00273 D8 -2.04281 -0.00013 0.00000 -0.05200 -0.05197 -2.09478 D9 2.22305 -0.00012 0.00000 -0.05044 -0.05042 2.17263 D10 -2.11806 -0.00014 0.00000 -0.05096 -0.05098 -2.16904 D11 2.07081 -0.00016 0.00000 -0.05418 -0.05417 2.01664 D12 0.05348 -0.00015 0.00000 -0.05262 -0.05262 0.00086 D13 2.15023 -0.00012 0.00000 -0.05134 -0.05136 2.09887 D14 0.05592 -0.00014 0.00000 -0.05456 -0.05456 0.00136 D15 -1.96141 -0.00013 0.00000 -0.05300 -0.05300 -2.01441 D16 -1.15704 0.00015 0.00000 0.02531 0.02545 -1.13159 D17 -3.09198 0.00014 0.00000 0.01930 0.01946 -3.07252 D18 0.57798 0.00007 0.00000 0.02127 0.02128 0.59926 D19 1.61188 0.00012 0.00000 0.02416 0.02419 1.63608 D20 -0.32306 0.00011 0.00000 0.01815 0.01820 -0.30486 D21 -2.93628 0.00004 0.00000 0.02012 0.02002 -2.91626 D22 0.05458 -0.00016 0.00000 -0.05235 -0.05235 0.00223 D23 2.15544 -0.00021 0.00000 -0.05810 -0.05812 2.09733 D24 -2.11361 -0.00018 0.00000 -0.05627 -0.05628 -2.16990 D25 2.22789 -0.00017 0.00000 -0.05488 -0.05487 2.17302 D26 -1.95443 -0.00022 0.00000 -0.06063 -0.06064 -2.01507 D27 0.05970 -0.00019 0.00000 -0.05881 -0.05880 0.00089 D28 -2.03820 -0.00017 0.00000 -0.05709 -0.05707 -2.09528 D29 0.06267 -0.00023 0.00000 -0.06285 -0.06284 -0.00018 D30 2.07679 -0.00020 0.00000 -0.06102 -0.06101 2.01578 D31 1.10487 0.00002 0.00000 0.02434 0.02421 1.12908 D32 -1.66233 0.00004 0.00000 0.02362 0.02359 -1.63874 D33 -0.62211 0.00006 0.00000 0.02082 0.02082 -0.60129 D34 2.89387 0.00007 0.00000 0.02010 0.02020 2.91407 D35 3.05409 0.00000 0.00000 0.01776 0.01761 3.07171 D36 0.28689 0.00002 0.00000 0.01704 0.01700 0.30389 D37 -1.15487 0.00012 0.00000 0.02341 0.02357 -1.13131 D38 0.58035 0.00007 0.00000 0.02001 0.02003 0.60038 D39 -3.08881 0.00011 0.00000 0.01645 0.01661 -3.07220 D40 1.61242 0.00010 0.00000 0.02398 0.02403 1.63645 D41 -2.93554 0.00005 0.00000 0.02058 0.02049 -2.91505 D42 -0.32151 0.00008 0.00000 0.01702 0.01707 -0.30445 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.103151 0.001800 NO RMS Displacement 0.032443 0.001200 NO Predicted change in Energy=-1.089920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053357 1.430789 -0.000217 2 6 0 -2.645338 0.224638 0.317673 3 6 0 -2.051187 -0.980814 -0.000960 4 6 0 -2.048393 -0.981166 -2.139180 5 6 0 -2.638971 0.225402 -2.460716 6 6 0 -2.045881 1.430224 -2.139236 7 1 0 -2.572538 2.348369 0.204301 8 1 0 -3.707587 0.223791 0.491765 9 1 0 -3.700227 0.226438 -2.640393 10 1 0 -0.974266 1.503727 -2.161900 11 1 0 -2.562899 2.348262 -2.346973 12 1 0 -0.982001 1.505767 0.028977 13 1 0 -2.568847 -1.899007 0.203911 14 1 0 -0.979825 -1.054886 0.026097 15 1 0 -0.976958 -1.055056 -2.163319 16 1 0 -2.566300 -1.898902 -2.345863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380686 0.000000 3 C 2.411604 1.381180 0.000000 4 C 3.223773 2.801149 2.138222 0.000000 5 C 2.801777 2.778396 2.801936 1.381294 0.000000 6 C 2.139032 2.801640 3.222632 2.411391 1.380834 7 H 1.073932 2.128000 3.376003 4.105172 3.407891 8 H 2.106031 1.076422 2.106541 3.335674 3.139919 9 H 3.336641 3.140533 3.338172 2.106675 1.076360 10 H 2.417153 3.252203 3.464442 2.707204 2.120058 11 H 2.570730 3.408358 4.104676 3.375349 2.127265 12 H 1.074373 2.119274 2.706869 3.467410 3.253223 13 H 3.375639 2.128065 1.073789 2.569705 3.408558 14 H 2.707719 2.120408 1.074261 2.415719 3.252098 15 H 3.466564 3.252142 2.415631 1.074250 2.119033 16 H 4.105119 3.407359 2.570369 1.073865 2.128647 6 7 8 9 10 6 C 0.000000 7 H 2.571483 0.000000 8 H 3.337501 2.425861 0.000000 9 H 2.106447 3.723782 3.132168 0.000000 10 H 1.074372 2.977718 4.018858 3.048161 0.000000 11 H 1.073897 2.551292 3.725871 2.425231 1.808659 12 H 2.416340 1.808460 3.047369 4.018827 2.190891 13 H 4.104584 4.247378 2.426079 3.726607 4.440534 14 H 3.464234 3.761733 3.048369 4.019024 3.366580 15 H 2.705512 4.442387 4.017618 3.047297 2.558784 16 H 3.375887 4.954058 3.722969 2.426852 3.761156 11 12 13 14 15 11 H 0.000000 12 H 2.975597 0.000000 13 H 4.954426 3.760474 0.000000 14 H 4.440608 2.560655 1.808079 0.000000 15 H 3.759190 3.371054 2.974919 2.189418 0.000000 16 H 4.247165 4.443157 2.549776 2.975813 1.808703 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 1.070900 -1.204961 0.177154 2 6 0 1.389056 0.001494 -0.414061 3 6 0 1.067934 1.206639 0.179371 4 6 0 -1.070286 1.205025 0.177195 5 6 0 -1.389338 -0.001824 -0.414154 6 6 0 -1.068130 -1.206364 0.179657 7 1 0 1.277468 -2.122342 -0.341570 8 1 0 1.565616 0.002525 -1.475904 9 1 0 -1.566546 -0.003002 -1.475825 10 1 0 -1.093217 -1.279911 1.251215 11 1 0 -1.273820 -2.124580 -0.337862 12 1 0 1.097673 -1.279937 1.248573 13 1 0 1.273164 2.125032 -0.337793 14 1 0 1.092433 1.280712 1.250795 15 1 0 -1.096983 1.278869 1.248572 16 1 0 -1.276608 2.122583 -0.341173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383855 3.7623742 2.3827026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9167943148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000026 -0.000045 0.012399 Ang= 1.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602799895 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0017 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 0.000481682 0.000572913 0.000066487 2 6 -0.000367665 -0.000155784 0.000289225 3 6 0.000107861 -0.000422574 -0.000249994 4 6 0.000261707 -0.000209908 0.000116482 5 6 -0.000211655 -0.000268409 -0.000160828 6 6 0.000043495 0.000565596 -0.000179578 7 1 -0.000052474 -0.000030437 -0.000002518 8 1 0.000040042 -0.000048532 0.000040071 9 1 0.000001535 0.000039142 -0.000013934 10 1 -0.000109959 -0.000054531 -0.000025499 11 1 0.000036960 0.000081598 0.000007549 12 1 -0.000080749 0.000020312 0.000018063 13 1 -0.000096693 -0.000070294 0.000076183 14 1 -0.000017213 0.000107544 0.000167739 15 1 0.000004013 -0.000126870 -0.000071425 16 1 -0.000040887 0.000000234 -0.000078022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572913 RMS 0.000194424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664550 RMS 0.000125068 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07384 0.00297 0.01006 0.01743 0.02436 Eigenvalues --- 0.03772 0.04330 0.04381 0.05407 0.05503 Eigenvalues --- 0.06269 0.06661 0.06863 0.07018 0.07330 Eigenvalues --- 0.07641 0.08052 0.08204 0.08250 0.08835 Eigenvalues --- 0.09721 0.10169 0.12007 0.14950 0.15164 Eigenvalues --- 0.15912 0.19264 0.24402 0.36435 0.36482 Eigenvalues --- 0.36698 0.36701 0.36719 0.36729 0.36738 Eigenvalues --- 0.36744 0.36778 0.36937 0.43632 0.44453 Eigenvalues --- 0.46687 0.560501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D21 1 0.55866 -0.54844 0.13608 0.13320 0.13169 R13 R1 D18 D38 D41 1 -0.12971 -0.12749 0.12656 -0.12204 -0.12003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02516 -0.12749 0.00010 -0.07384 2 R2 -0.63346 0.55866 -0.00002 0.00297 3 R3 0.00173 -0.00199 -0.00001 0.01006 4 R4 0.00140 -0.00420 -0.00003 0.01743 5 R5 -0.02507 0.13320 -0.00002 0.02436 6 R6 0.00000 0.00020 -0.00006 0.03772 7 R7 0.63331 -0.54844 -0.00002 0.04330 8 R8 -0.00173 0.00494 0.00008 0.04381 9 R9 -0.00140 0.00270 -0.00007 0.05407 10 R10 -0.02515 0.13608 -0.00006 0.05503 11 R11 -0.00140 0.00376 0.00022 0.06269 12 R12 -0.00173 0.00170 0.00014 0.06661 13 R13 0.02505 -0.12971 0.00004 0.06863 14 R14 0.00000 0.00002 0.00019 0.07018 15 R15 0.00140 -0.00536 0.00006 0.07330 16 R16 0.00173 -0.00012 0.00005 0.07641 17 A1 0.12246 -0.10141 -0.00009 0.08052 18 A2 0.02745 0.02900 -0.00009 0.08204 19 A3 -0.03993 0.04497 0.00012 0.08250 20 A4 -0.06108 0.01095 0.00003 0.08835 21 A5 0.00818 -0.09767 0.00009 0.09721 22 A6 -0.02840 0.02258 0.00026 0.10169 23 A7 -0.00018 0.00539 0.00003 0.12007 24 A8 0.00276 0.01030 0.00002 0.14950 25 A9 -0.00259 -0.01466 0.00005 0.15164 26 A10 -0.12242 0.09116 0.00003 0.15912 27 A11 -0.02751 -0.04718 -0.00006 0.19264 28 A12 0.03984 -0.04299 0.00007 0.24402 29 A13 0.06098 0.01156 0.00002 0.36435 30 A14 -0.00806 0.11900 0.00002 0.36482 31 A15 0.02845 -0.02182 -0.00002 0.36698 32 A16 -0.12249 0.09433 0.00004 0.36701 33 A17 -0.00826 0.11187 -0.00003 0.36719 34 A18 0.06110 0.01080 -0.00002 0.36729 35 A19 0.04001 -0.05094 -0.00002 0.36738 36 A20 -0.02752 -0.04511 -0.00008 0.36744 37 A21 0.02842 -0.01401 0.00009 0.36778 38 A22 0.00016 -0.00022 0.00008 0.36937 39 A23 -0.00276 -0.00683 0.00004 0.43632 40 A24 0.00259 0.00818 -0.00015 0.44453 41 A25 0.12244 -0.10116 0.00014 0.46687 42 A26 0.00811 -0.09805 0.00102 0.56050 43 A27 -0.06094 0.00877 0.000001000.00000 44 A28 -0.03991 0.04598 0.000001000.00000 45 A29 0.02743 0.03432 0.000001000.00000 46 A30 -0.02839 0.01704 0.000001000.00000 47 D1 0.06184 -0.04319 0.000001000.00000 48 D2 0.06238 -0.04322 0.000001000.00000 49 D3 0.08513 -0.08715 0.000001000.00000 50 D4 0.08567 -0.08719 0.000001000.00000 51 D5 -0.00769 0.11846 0.000001000.00000 52 D6 -0.00715 0.11843 0.000001000.00000 53 D7 0.00012 0.00442 0.000001000.00000 54 D8 0.01890 0.00180 0.000001000.00000 55 D9 0.05351 0.00561 0.000001000.00000 56 D10 -0.05341 0.00843 0.000001000.00000 57 D11 -0.03463 0.00582 0.000001000.00000 58 D12 -0.00003 0.00963 0.000001000.00000 59 D13 -0.01884 0.00626 0.000001000.00000 60 D14 -0.00005 0.00365 0.000001000.00000 61 D15 0.03455 0.00746 0.000001000.00000 62 D16 0.06186 -0.05523 0.000001000.00000 63 D17 0.08510 -0.11126 0.000001000.00000 64 D18 -0.00775 0.12656 0.000001000.00000 65 D19 0.06242 -0.05011 0.000001000.00000 66 D20 0.08565 -0.10613 0.000001000.00000 67 D21 -0.00720 0.13169 0.000001000.00000 68 D22 -0.00016 -0.00145 0.000001000.00000 69 D23 0.01885 -0.00651 0.000001000.00000 70 D24 0.05344 0.00593 0.000001000.00000 71 D25 -0.05362 -0.01225 0.000001000.00000 72 D26 -0.03461 -0.01731 0.000001000.00000 73 D27 -0.00002 -0.00487 0.000001000.00000 74 D28 -0.01899 -0.00621 0.000001000.00000 75 D29 0.00001 -0.01128 0.000001000.00000 76 D30 0.03461 0.00116 0.000001000.00000 77 D31 -0.06182 0.05776 0.000001000.00000 78 D32 -0.06232 0.05269 0.000001000.00000 79 D33 0.00761 -0.11437 0.000001000.00000 80 D34 0.00710 -0.11944 0.000001000.00000 81 D35 -0.08521 0.11618 0.000001000.00000 82 D36 -0.08572 0.11111 0.000001000.00000 83 D37 -0.06188 0.03982 0.000001000.00000 84 D38 0.00775 -0.12204 0.000001000.00000 85 D39 -0.08502 0.08357 0.000001000.00000 86 D40 -0.06247 0.04183 0.000001000.00000 87 D41 0.00716 -0.12003 0.000001000.00000 88 D42 -0.08560 0.08558 0.000001000.00000 RFO step: Lambda0=1.275955152D-07 Lambda=-5.53651424D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159768 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00066 0.00000 0.00151 0.00151 2.61063 R2 4.04219 0.00026 0.00000 0.00164 0.00164 4.04383 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03027 -0.00008 0.00000 -0.00021 -0.00021 2.03006 R5 2.61005 0.00038 0.00000 0.00051 0.00051 2.61056 R6 2.03414 -0.00003 0.00000 -0.00009 -0.00009 2.03405 R7 4.04065 0.00015 0.00000 0.00392 0.00392 4.04457 R8 2.02917 0.00012 0.00000 0.00027 0.00027 2.02943 R9 2.03006 -0.00002 0.00000 -0.00005 -0.00005 2.03001 R10 2.61027 0.00041 0.00000 0.00033 0.00033 2.61059 R11 2.03004 0.00001 0.00000 0.00002 0.00002 2.03005 R12 2.02931 0.00003 0.00000 0.00011 0.00011 2.02942 R13 2.60940 0.00053 0.00000 0.00120 0.00120 2.61060 R14 2.03403 0.00000 0.00000 0.00003 0.00003 2.03406 R15 2.03027 -0.00011 0.00000 -0.00023 -0.00023 2.03004 R16 2.02937 0.00005 0.00000 0.00007 0.00007 2.02944 A1 1.80442 -0.00007 0.00000 0.00004 0.00004 1.80446 A2 2.08895 -0.00004 0.00000 -0.00080 -0.00080 2.08815 A3 2.07403 0.00004 0.00000 0.00042 0.00042 2.07445 A4 1.76436 0.00002 0.00000 -0.00035 -0.00035 1.76400 A5 1.59450 0.00004 0.00000 0.00073 0.00073 1.59524 A6 2.00125 0.00000 0.00000 0.00023 0.00023 2.00148 A7 2.12338 0.00012 0.00000 0.00038 0.00038 2.12376 A8 2.04996 -0.00002 0.00000 0.00006 0.00006 2.05002 A9 2.05007 -0.00009 0.00000 -0.00035 -0.00035 2.04973 A10 1.80431 0.00001 0.00000 -0.00002 -0.00002 1.80430 A11 2.08852 -0.00003 0.00000 -0.00052 -0.00052 2.08800 A12 2.07531 -0.00008 0.00000 -0.00102 -0.00102 2.07429 A13 1.76326 0.00006 0.00000 0.00082 0.00082 1.76409 A14 1.59467 0.00008 0.00000 0.00062 0.00062 1.59529 A15 2.00096 0.00004 0.00000 0.00086 0.00086 2.00182 A16 1.80501 -0.00004 0.00000 -0.00066 -0.00067 1.80434 A17 1.59458 0.00007 0.00000 0.00068 0.00068 1.59526 A18 1.76397 0.00004 0.00000 0.00018 0.00018 1.76415 A19 2.07292 0.00006 0.00000 0.00146 0.00146 2.07438 A20 2.08921 -0.00006 0.00000 -0.00115 -0.00115 2.08806 A21 2.00194 -0.00004 0.00000 -0.00031 -0.00031 2.00163 A22 2.12272 0.00017 0.00000 0.00098 0.00098 2.12370 A23 2.05020 -0.00005 0.00000 -0.00035 -0.00035 2.04986 A24 2.05050 -0.00011 0.00000 -0.00053 -0.00053 2.04997 A25 1.80446 -0.00004 0.00000 0.00000 0.00000 1.80446 A26 1.59536 0.00000 0.00000 -0.00008 -0.00008 1.59528 A27 1.76352 0.00002 0.00000 0.00052 0.00052 1.76404 A28 2.07510 -0.00007 0.00000 -0.00081 -0.00081 2.07429 A29 2.08757 0.00008 0.00000 0.00065 0.00065 2.08822 A30 2.00164 -0.00001 0.00000 -0.00011 -0.00011 2.00153 D1 1.12914 0.00001 0.00000 0.00116 0.00116 1.13030 D2 -1.63855 0.00003 0.00000 0.00095 0.00095 -1.63760 D3 3.07171 -0.00003 0.00000 0.00037 0.00037 3.07208 D4 0.30402 -0.00001 0.00000 0.00016 0.00016 0.30418 D5 -0.60116 -0.00002 0.00000 0.00013 0.00013 -0.60103 D6 2.91434 0.00000 0.00000 -0.00008 -0.00008 2.91426 D7 0.00273 -0.00009 0.00000 -0.00276 -0.00276 -0.00003 D8 -2.09478 -0.00002 0.00000 -0.00189 -0.00189 -2.09667 D9 2.17263 -0.00001 0.00000 -0.00182 -0.00182 2.17081 D10 -2.16904 -0.00003 0.00000 -0.00174 -0.00174 -2.17078 D11 2.01664 0.00004 0.00000 -0.00087 -0.00087 2.01577 D12 0.00086 0.00005 0.00000 -0.00080 -0.00080 0.00006 D13 2.09887 -0.00005 0.00000 -0.00210 -0.00210 2.09677 D14 0.00136 0.00003 0.00000 -0.00124 -0.00124 0.00013 D15 -2.01441 0.00003 0.00000 -0.00117 -0.00117 -2.01558 D16 -1.13159 0.00004 0.00000 0.00144 0.00144 -1.13015 D17 -3.07252 -0.00002 0.00000 0.00068 0.00068 -3.07184 D18 0.59926 0.00012 0.00000 0.00183 0.00183 0.60110 D19 1.63608 0.00004 0.00000 0.00173 0.00173 1.63781 D20 -0.30486 -0.00002 0.00000 0.00097 0.00097 -0.30389 D21 -2.91626 0.00011 0.00000 0.00212 0.00212 -2.91413 D22 0.00223 -0.00005 0.00000 -0.00233 -0.00233 -0.00010 D23 2.09733 0.00003 0.00000 -0.00072 -0.00072 2.09661 D24 -2.16990 0.00001 0.00000 -0.00087 -0.00087 -2.17076 D25 2.17302 -0.00006 0.00000 -0.00256 -0.00256 2.17045 D26 -2.01507 0.00002 0.00000 -0.00096 -0.00096 -2.01603 D27 0.00089 0.00000 0.00000 -0.00110 -0.00110 -0.00021 D28 -2.09528 0.00001 0.00000 -0.00144 -0.00144 -2.09672 D29 -0.00018 0.00009 0.00000 0.00017 0.00017 -0.00001 D30 2.01578 0.00007 0.00000 0.00002 0.00002 2.01580 D31 1.12908 0.00004 0.00000 0.00118 0.00118 1.13026 D32 -1.63874 0.00004 0.00000 0.00100 0.00100 -1.63775 D33 -0.60129 -0.00004 0.00000 0.00029 0.00029 -0.60100 D34 2.91407 -0.00004 0.00000 0.00010 0.00010 2.91418 D35 3.07171 0.00004 0.00000 0.00039 0.00039 3.07210 D36 0.30389 0.00004 0.00000 0.00020 0.00020 0.30409 D37 -1.13131 0.00005 0.00000 0.00106 0.00106 -1.13025 D38 0.60038 0.00001 0.00000 0.00069 0.00069 0.60107 D39 -3.07220 0.00001 0.00000 0.00009 0.00009 -3.07211 D40 1.63645 0.00006 0.00000 0.00128 0.00128 1.63773 D41 -2.91505 0.00002 0.00000 0.00091 0.00091 -2.91413 D42 -0.30445 0.00002 0.00000 0.00032 0.00032 -0.30413 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.005261 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-2.704324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052053 1.431084 0.000055 2 6 0 -2.645147 0.224681 0.318381 3 6 0 -2.052147 -0.981712 -0.000009 4 6 0 -2.046977 -0.981397 -2.140297 5 6 0 -2.638550 0.225034 -2.461261 6 6 0 -2.047008 1.431359 -2.139839 7 1 0 -2.571104 2.348608 0.205153 8 1 0 -3.707291 0.224551 0.492819 9 1 0 -3.699846 0.224992 -2.640818 10 1 0 -0.975607 1.505875 -2.163603 11 1 0 -2.565028 2.348962 -2.347188 12 1 0 -0.980774 1.505730 0.028844 13 1 0 -2.571474 -1.899121 0.204893 14 1 0 -0.980894 -1.056283 0.028881 15 1 0 -0.975571 -1.055949 -2.164001 16 1 0 -2.565106 -1.898838 -2.348044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381485 0.000000 3 C 2.412795 1.381450 0.000000 4 C 3.225088 2.803128 2.140294 0.000000 5 C 2.802965 2.779650 2.803188 1.381467 0.000000 6 C 2.139900 2.802979 3.225183 2.412755 1.381468 7 H 1.073932 2.128232 3.376749 4.106675 3.409381 8 H 2.106740 1.076373 2.106525 3.338301 3.141464 9 H 3.338276 3.141536 3.338400 2.106625 1.076377 10 H 2.417798 3.254085 3.468164 2.708301 2.120032 11 H 2.572002 3.409435 4.106784 3.376754 2.128259 12 H 1.074263 2.120155 2.708513 3.468107 3.254079 13 H 3.376687 2.128107 1.073930 2.572398 3.409532 14 H 2.708358 2.120004 1.074234 2.418156 3.254291 15 H 3.468038 3.254185 2.418138 1.074259 2.120090 16 H 4.106722 3.409627 2.572453 1.073925 2.128155 6 7 8 9 10 6 C 0.000000 7 H 2.571967 0.000000 8 H 3.338236 2.425962 0.000000 9 H 2.106697 3.726037 3.133646 0.000000 10 H 1.074252 2.977720 4.020009 3.047929 0.000000 11 H 1.073933 2.552348 3.726061 2.425959 1.808524 12 H 2.417762 1.808502 3.048047 4.020042 2.192453 13 H 4.106693 4.247729 2.425481 3.726010 4.444160 14 H 3.468185 3.762064 3.047788 4.020157 3.372190 15 H 2.708369 4.444055 4.020033 3.047924 2.561824 16 H 3.376682 4.955769 3.726106 2.425697 3.761993 11 12 13 14 15 11 H 0.000000 12 H 2.977654 0.000000 13 H 4.955740 3.762224 0.000000 14 H 4.444196 2.562013 1.808674 0.000000 15 H 3.762094 3.372061 2.978172 2.192889 0.000000 16 H 4.247799 4.444186 2.552945 2.978154 1.808578 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 1.069733 -1.206560 0.178370 2 6 0 1.389826 -0.000230 -0.413922 3 6 0 1.070377 1.206235 0.178358 4 6 0 -1.069918 1.206548 0.178426 5 6 0 -1.389824 0.000232 -0.413952 6 6 0 -1.070167 -1.206207 0.178314 7 1 0 1.275799 -2.124127 -0.340222 8 1 0 1.566796 -0.000116 -1.475647 9 1 0 -1.566850 0.000362 -1.475672 10 1 0 -1.096507 -1.280752 1.249653 11 1 0 -1.276550 -2.123732 -0.340230 12 1 0 1.095946 -1.281251 1.249713 13 1 0 1.276786 2.123602 -0.340448 14 1 0 1.096735 1.280763 1.249680 15 1 0 -1.096154 1.281072 1.249775 16 1 0 -1.276159 2.124068 -0.340165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348691 3.7584358 2.3800807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8273765590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000027 0.000590 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802459 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 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 0.000002251 0.000020597 -0.000028888 2 6 0.000017133 -0.000045288 -0.000038706 3 6 -0.000024967 0.000054032 0.000036047 4 6 -0.000014448 0.000046111 -0.000050383 5 6 0.000015146 -0.000059455 0.000036342 6 6 0.000016386 0.000019207 0.000030450 7 1 -0.000014527 -0.000003392 0.000002046 8 1 0.000004109 0.000025475 0.000011748 9 1 0.000008070 0.000007047 -0.000009865 10 1 0.000002226 -0.000002335 0.000004486 11 1 -0.000014583 -0.000006654 -0.000001332 12 1 -0.000007001 -0.000018404 0.000003901 13 1 0.000011811 -0.000010930 -0.000009558 14 1 0.000010430 -0.000018655 -0.000024916 15 1 -0.000005152 0.000002624 0.000022381 16 1 -0.000006883 -0.000009979 0.000016248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059455 RMS 0.000023175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051016 RMS 0.000010914 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07483 0.00032 0.00908 0.01920 0.02420 Eigenvalues --- 0.03784 0.04352 0.04395 0.05427 0.05484 Eigenvalues --- 0.06277 0.06669 0.06825 0.07086 0.07368 Eigenvalues --- 0.07585 0.08057 0.08209 0.08383 0.08833 Eigenvalues --- 0.09736 0.10327 0.12044 0.14945 0.15219 Eigenvalues --- 0.15906 0.19258 0.24444 0.36435 0.36487 Eigenvalues --- 0.36698 0.36701 0.36720 0.36730 0.36737 Eigenvalues --- 0.36744 0.36786 0.36961 0.43633 0.44279 Eigenvalues --- 0.46714 0.567011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R13 R5 1 0.55527 -0.55376 0.13557 -0.13467 0.13293 R1 D34 D38 D21 D5 1 -0.13289 -0.12467 -0.12297 0.12256 0.12177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02510 -0.13289 -0.00004 -0.07483 2 R2 -0.63342 0.55527 0.00000 0.00032 3 R3 0.00173 -0.00236 0.00000 0.00908 4 R4 0.00140 -0.00385 -0.00001 0.01920 5 R5 -0.02510 0.13293 0.00000 0.02420 6 R6 0.00000 -0.00008 0.00001 0.03784 7 R7 0.63349 -0.55376 -0.00001 0.04352 8 R8 -0.00173 0.00435 -0.00001 0.04395 9 R9 -0.00140 0.00305 0.00000 0.05427 10 R10 -0.02510 0.13557 -0.00001 0.05484 11 R11 -0.00140 0.00352 -0.00002 0.06277 12 R12 -0.00173 0.00176 0.00000 0.06669 13 R13 0.02510 -0.13467 0.00000 0.06825 14 R14 0.00000 -0.00001 -0.00001 0.07086 15 R15 0.00140 -0.00466 -0.00001 0.07368 16 R16 0.00173 -0.00077 0.00001 0.07585 17 A1 0.12242 -0.10056 0.00000 0.08057 18 A2 0.02748 0.03347 -0.00001 0.08209 19 A3 -0.03996 0.04345 -0.00004 0.08383 20 A4 -0.06094 0.00786 0.00000 0.08833 21 A5 0.00811 -0.10021 0.00000 0.09736 22 A6 -0.02842 0.02184 -0.00002 0.10327 23 A7 0.00001 0.00110 -0.00003 0.12044 24 A8 0.00268 0.01238 0.00001 0.14945 25 A9 -0.00269 -0.01128 -0.00003 0.15219 26 A10 -0.12242 0.09097 0.00000 0.15906 27 A11 -0.02746 -0.04245 0.00000 0.19258 28 A12 0.03995 -0.04416 0.00002 0.24444 29 A13 0.06093 0.00735 0.00000 0.36435 30 A14 -0.00813 0.11472 0.00000 0.36487 31 A15 0.02840 -0.02152 0.00000 0.36698 32 A16 -0.12242 0.09457 0.00001 0.36701 33 A17 -0.00812 0.10836 0.00000 0.36720 34 A18 0.06093 0.00861 0.00000 0.36730 35 A19 0.03995 -0.04935 0.00000 0.36737 36 A20 -0.02744 -0.04440 0.00000 0.36744 37 A21 0.02840 -0.01364 -0.00001 0.36786 38 A22 -0.00001 0.00152 0.00001 0.36961 39 A23 -0.00268 -0.00862 0.00000 0.43633 40 A24 0.00269 0.00886 -0.00004 0.44279 41 A25 0.12243 -0.10172 -0.00002 0.46714 42 A26 0.00812 -0.09873 -0.00003 0.56701 43 A27 -0.06094 0.00494 0.000001000.00000 44 A28 -0.03999 0.04925 0.000001000.00000 45 A29 0.02750 0.03321 0.000001000.00000 46 A30 -0.02842 0.01768 0.000001000.00000 47 D1 0.06179 -0.04299 0.000001000.00000 48 D2 0.06233 -0.04730 0.000001000.00000 49 D3 0.08508 -0.08797 0.000001000.00000 50 D4 0.08562 -0.09227 0.000001000.00000 51 D5 -0.00771 0.12177 0.000001000.00000 52 D6 -0.00716 0.11747 0.000001000.00000 53 D7 -0.00002 0.00813 0.000001000.00000 54 D8 0.01890 0.00234 0.000001000.00000 55 D9 0.05354 0.00616 0.000001000.00000 56 D10 -0.05354 0.00810 0.000001000.00000 57 D11 -0.03463 0.00232 0.000001000.00000 58 D12 0.00001 0.00614 0.000001000.00000 59 D13 -0.01890 0.00764 0.000001000.00000 60 D14 0.00001 0.00185 0.000001000.00000 61 D15 0.03466 0.00567 0.000001000.00000 62 D16 0.06179 -0.06259 0.000001000.00000 63 D17 0.08505 -0.11546 0.000001000.00000 64 D18 -0.00771 0.11344 0.000001000.00000 65 D19 0.06234 -0.05347 0.000001000.00000 66 D20 0.08560 -0.10634 0.000001000.00000 67 D21 -0.00716 0.12256 0.000001000.00000 68 D22 -0.00001 0.01011 0.000001000.00000 69 D23 0.01887 0.00581 0.000001000.00000 70 D24 0.05350 0.01762 0.000001000.00000 71 D25 -0.05352 0.00276 0.000001000.00000 72 D26 -0.03464 -0.00155 0.000001000.00000 73 D27 -0.00001 0.01027 0.000001000.00000 74 D28 -0.01889 0.00778 0.000001000.00000 75 D29 -0.00001 0.00348 0.000001000.00000 76 D30 0.03462 0.01529 0.000001000.00000 77 D31 -0.06179 0.05135 0.000001000.00000 78 D32 -0.06234 0.04425 0.000001000.00000 79 D33 0.00772 -0.11757 0.000001000.00000 80 D34 0.00716 -0.12467 0.000001000.00000 81 D35 -0.08505 0.10740 0.000001000.00000 82 D36 -0.08560 0.10030 0.000001000.00000 83 D37 -0.06178 0.03879 0.000001000.00000 84 D38 0.00770 -0.12297 0.000001000.00000 85 D39 -0.08508 0.08834 0.000001000.00000 86 D40 -0.06232 0.04233 0.000001000.00000 87 D41 0.00716 -0.11943 0.000001000.00000 88 D42 -0.08563 0.09188 0.000001000.00000 RFO step: Lambda0=1.794088932D-08 Lambda=-9.78236024D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107454 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 -0.00001 0.00000 -0.00020 -0.00020 2.61042 R2 4.04383 -0.00003 0.00000 0.00028 0.00028 4.04411 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R5 2.61056 -0.00003 0.00000 0.00004 0.00004 2.61060 R6 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 4.04457 -0.00001 0.00000 -0.00084 -0.00084 4.04373 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03001 0.00001 0.00000 0.00004 0.00004 2.03005 R10 2.61059 -0.00005 0.00000 -0.00010 -0.00010 2.61050 R11 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R12 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61060 0.00001 0.00000 -0.00005 -0.00005 2.61055 R14 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 R15 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03003 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 A1 1.80446 0.00000 0.00000 -0.00018 -0.00018 1.80429 A2 2.08815 -0.00001 0.00000 0.00014 0.00014 2.08828 A3 2.07445 -0.00001 0.00000 -0.00024 -0.00024 2.07421 A4 1.76400 0.00001 0.00000 -0.00019 -0.00019 1.76382 A5 1.59524 0.00000 0.00000 0.00007 0.00007 1.59530 A6 2.00148 0.00001 0.00000 0.00027 0.00027 2.00174 A7 2.12376 0.00001 0.00000 0.00008 0.00008 2.12384 A8 2.05002 -0.00003 0.00000 -0.00024 -0.00024 2.04978 A9 2.04973 0.00002 0.00000 0.00022 0.00022 2.04995 A10 1.80430 0.00000 0.00000 0.00026 0.00026 1.80455 A11 2.08800 0.00001 0.00000 0.00002 0.00002 2.08802 A12 2.07429 0.00001 0.00000 0.00028 0.00028 2.07458 A13 1.76409 -0.00001 0.00000 0.00011 0.00011 1.76420 A14 1.59529 -0.00002 0.00000 -0.00041 -0.00041 1.59489 A15 2.00182 -0.00001 0.00000 -0.00031 -0.00031 2.00151 A16 1.80434 0.00000 0.00000 0.00002 0.00002 1.80436 A17 1.59526 -0.00002 0.00000 0.00002 0.00002 1.59528 A18 1.76415 -0.00001 0.00000 -0.00040 -0.00040 1.76375 A19 2.07438 0.00000 0.00000 -0.00014 -0.00014 2.07424 A20 2.08806 0.00001 0.00000 0.00026 0.00026 2.08831 A21 2.00163 0.00000 0.00000 0.00006 0.00006 2.00169 A22 2.12370 0.00001 0.00000 0.00011 0.00010 2.12380 A23 2.04986 0.00000 0.00000 0.00006 0.00006 2.04991 A24 2.04997 -0.00001 0.00000 -0.00012 -0.00012 2.04985 A25 1.80446 0.00000 0.00000 0.00003 0.00003 1.80449 A26 1.59528 0.00000 0.00000 -0.00040 -0.00040 1.59488 A27 1.76404 0.00000 0.00000 0.00018 0.00018 1.76423 A28 2.07429 0.00000 0.00000 0.00024 0.00024 2.07452 A29 2.08822 -0.00001 0.00000 -0.00026 -0.00026 2.08795 A30 2.00153 0.00001 0.00000 0.00013 0.00013 2.00166 D1 1.13030 -0.00001 0.00000 0.00060 0.00060 1.13089 D2 -1.63760 -0.00002 0.00000 0.00036 0.00036 -1.63723 D3 3.07208 0.00000 0.00000 0.00030 0.00030 3.07238 D4 0.30418 -0.00001 0.00000 0.00007 0.00007 0.30425 D5 -0.60103 0.00000 0.00000 0.00070 0.00070 -0.60033 D6 2.91426 -0.00001 0.00000 0.00047 0.00047 2.91473 D7 -0.00003 0.00000 0.00000 -0.00167 -0.00167 -0.00170 D8 -2.09667 0.00000 0.00000 -0.00180 -0.00180 -2.09847 D9 2.17081 0.00000 0.00000 -0.00187 -0.00187 2.16894 D10 -2.17078 0.00001 0.00000 -0.00167 -0.00167 -2.17244 D11 2.01577 0.00000 0.00000 -0.00180 -0.00180 2.01397 D12 0.00006 0.00000 0.00000 -0.00187 -0.00187 -0.00181 D13 2.09677 -0.00001 0.00000 -0.00193 -0.00193 2.09484 D14 0.00013 -0.00001 0.00000 -0.00207 -0.00207 -0.00194 D15 -2.01558 -0.00001 0.00000 -0.00213 -0.00213 -2.01771 D16 -1.13015 0.00000 0.00000 0.00083 0.00083 -1.12932 D17 -3.07184 0.00001 0.00000 0.00050 0.00050 -3.07135 D18 0.60110 -0.00002 0.00000 0.00059 0.00059 0.60168 D19 1.63781 0.00000 0.00000 0.00096 0.00096 1.63877 D20 -0.30389 0.00001 0.00000 0.00063 0.00063 -0.30325 D21 -2.91413 -0.00002 0.00000 0.00073 0.00073 -2.91341 D22 -0.00010 0.00000 0.00000 -0.00164 -0.00164 -0.00174 D23 2.09661 0.00000 0.00000 -0.00178 -0.00178 2.09483 D24 -2.17076 0.00000 0.00000 -0.00176 -0.00176 -2.17252 D25 2.17045 0.00001 0.00000 -0.00146 -0.00146 2.16899 D26 -2.01603 0.00001 0.00000 -0.00160 -0.00160 -2.01763 D27 -0.00021 0.00000 0.00000 -0.00158 -0.00158 -0.00179 D28 -2.09672 -0.00001 0.00000 -0.00186 -0.00186 -2.09858 D29 -0.00001 -0.00001 0.00000 -0.00200 -0.00200 -0.00201 D30 2.01580 -0.00001 0.00000 -0.00198 -0.00198 2.01382 D31 1.13026 -0.00001 0.00000 0.00070 0.00070 1.13095 D32 -1.63775 -0.00001 0.00000 0.00060 0.00060 -1.63714 D33 -0.60100 0.00001 0.00000 0.00071 0.00071 -0.60029 D34 2.91418 0.00001 0.00000 0.00062 0.00062 2.91480 D35 3.07210 -0.00001 0.00000 0.00034 0.00033 3.07243 D36 0.30409 -0.00001 0.00000 0.00024 0.00024 0.30433 D37 -1.13025 0.00000 0.00000 0.00094 0.00094 -1.12931 D38 0.60107 0.00000 0.00000 0.00056 0.00056 0.60163 D39 -3.07211 0.00000 0.00000 0.00082 0.00082 -3.07129 D40 1.63773 0.00001 0.00000 0.00107 0.00107 1.63880 D41 -2.91413 0.00000 0.00000 0.00069 0.00069 -2.91344 D42 -0.30413 0.00000 0.00000 0.00095 0.00095 -0.30318 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003586 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-3.999028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051310 1.430900 0.000057 2 6 0 -2.645087 0.224941 0.318320 3 6 0 -2.052957 -0.981871 -0.000195 4 6 0 -2.046227 -0.981197 -2.140032 5 6 0 -2.638442 0.224794 -2.461242 6 6 0 -2.047768 1.431561 -2.139990 7 1 0 -2.569528 2.348821 0.205490 8 1 0 -3.707179 0.225757 0.493040 9 1 0 -3.699681 0.224150 -2.641033 10 1 0 -0.976461 1.507185 -2.164063 11 1 0 -2.566925 2.348605 -2.347007 12 1 0 -0.979950 1.504432 0.028177 13 1 0 -2.573083 -1.898929 0.204292 14 1 0 -0.981777 -1.057641 0.029026 15 1 0 -0.974746 -1.054796 -2.162982 16 1 0 -2.563454 -1.899134 -2.347890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381377 0.000000 3 C 2.412772 1.381472 0.000000 4 C 3.224627 2.803016 2.139848 0.000000 5 C 2.803107 2.779570 2.802782 1.381415 0.000000 6 C 2.140051 2.802858 3.225432 2.412758 1.381443 7 H 1.073932 2.128217 3.376783 4.106621 3.409941 8 H 2.106492 1.076367 2.106679 3.338947 3.141652 9 H 3.338972 3.141646 3.337696 2.106603 1.076362 10 H 2.417547 3.254334 3.469376 2.708694 2.120147 11 H 2.572304 3.408816 4.106551 3.376617 2.128083 12 H 1.074248 2.119897 2.708109 3.466472 3.253502 13 H 3.376644 2.128147 1.073937 2.572093 3.408745 14 H 2.708797 2.120214 1.074254 2.417376 3.254322 15 H 3.466470 3.253403 2.417749 1.074251 2.119951 16 H 4.106613 3.409843 2.571702 1.073935 2.128271 6 7 8 9 10 6 C 0.000000 7 H 2.571940 0.000000 8 H 3.337732 2.425765 0.000000 9 H 2.106585 3.727487 3.134082 0.000000 10 H 1.074243 2.976742 4.019835 3.047886 0.000000 11 H 1.073941 2.552498 3.724584 2.425468 1.808600 12 H 2.417953 1.808643 3.047767 4.020042 2.192244 13 H 4.106554 4.247752 2.425663 3.724589 4.445213 14 H 3.469452 3.762456 3.047989 4.019851 3.374611 15 H 2.708114 4.442702 4.020008 3.047870 2.561982 16 H 3.376786 4.956299 3.727485 2.425960 3.762359 11 12 13 14 15 11 H 0.000000 12 H 2.978694 0.000000 13 H 4.954867 3.761909 0.000000 14 H 4.445305 2.562074 1.808518 0.000000 15 H 3.761920 3.369103 2.978461 2.192021 0.000000 16 H 4.247740 4.442683 2.552200 2.976498 1.808616 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 1.069053 -1.206975 0.179145 2 6 0 1.389781 -0.001287 -0.413857 3 6 0 1.070893 1.205796 0.177520 4 6 0 -1.068954 1.206973 0.179125 5 6 0 -1.389788 0.001266 -0.413868 6 6 0 -1.070997 -1.205784 0.177561 7 1 0 1.274931 -2.125069 -0.338589 8 1 0 1.567043 -0.002246 -1.475528 9 1 0 -1.567036 0.002073 -1.475536 10 1 0 -1.097700 -1.281395 1.248807 11 1 0 -1.277563 -2.122644 -0.342099 12 1 0 1.094543 -1.280539 1.250568 13 1 0 1.277419 2.122680 -0.342106 14 1 0 1.097614 1.281532 1.248767 15 1 0 -1.094406 1.280584 1.250550 16 1 0 -1.274777 2.125094 -0.338589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349911 3.7588733 2.3802271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8342627272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000001 0.000290 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802377 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0017 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 0.000021964 0.000006499 0.000015410 2 6 -0.000028149 -0.000002518 0.000010247 3 6 0.000019019 -0.000023255 -0.000027656 4 6 0.000014941 -0.000026156 0.000030936 5 6 -0.000015424 0.000036024 -0.000005168 6 6 0.000003390 -0.000001891 -0.000017053 7 1 -0.000003415 -0.000005751 -0.000000056 8 1 -0.000003739 -0.000014333 0.000001751 9 1 -0.000006610 -0.000006512 -0.000003535 10 1 -0.000000433 -0.000005984 0.000002908 11 1 0.000011008 0.000002168 -0.000002007 12 1 0.000002539 0.000019916 -0.000003404 13 1 -0.000002485 0.000002142 0.000010550 14 1 -0.000005998 0.000021162 0.000009379 15 1 -0.000000621 -0.000011874 -0.000013811 16 1 -0.000005985 0.000010365 -0.000008490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036024 RMS 0.000013891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027950 RMS 0.000007045 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07481 0.00294 0.00970 0.01893 0.02407 Eigenvalues --- 0.03774 0.04349 0.04378 0.05441 0.05479 Eigenvalues --- 0.06136 0.06663 0.06779 0.07074 0.07352 Eigenvalues --- 0.07575 0.08054 0.08232 0.08315 0.08832 Eigenvalues --- 0.09741 0.10355 0.12020 0.14934 0.15230 Eigenvalues --- 0.15906 0.19251 0.24492 0.36435 0.36491 Eigenvalues --- 0.36697 0.36701 0.36720 0.36731 0.36737 Eigenvalues --- 0.36744 0.36788 0.36978 0.43617 0.43932 Eigenvalues --- 0.46721 0.570611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R13 R1 1 0.55448 -0.55231 0.13608 -0.13562 -0.13499 R5 D21 D5 D34 D38 1 0.13470 0.12670 0.12413 -0.12279 -0.12105 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02507 -0.13499 0.00002 -0.07481 2 R2 -0.63348 0.55448 0.00002 0.00294 3 R3 0.00173 -0.00218 0.00000 0.00970 4 R4 0.00140 -0.00392 0.00000 0.01893 5 R5 -0.02512 0.13470 0.00000 0.02407 6 R6 0.00000 -0.00030 -0.00001 0.03774 7 R7 0.63344 -0.55231 0.00000 0.04349 8 R8 -0.00173 0.00438 -0.00001 0.04378 9 R9 -0.00140 0.00320 0.00000 0.05441 10 R10 -0.02507 0.13608 0.00000 0.05479 11 R11 -0.00140 0.00365 0.00001 0.06136 12 R12 -0.00173 0.00203 0.00000 0.06663 13 R13 0.02512 -0.13562 0.00000 0.06779 14 R14 0.00000 -0.00022 0.00000 0.07074 15 R15 0.00140 -0.00447 0.00001 0.07352 16 R16 0.00173 -0.00073 0.00001 0.07575 17 A1 0.12243 -0.10043 0.00000 0.08054 18 A2 0.02744 0.03466 0.00000 0.08232 19 A3 -0.03991 0.04266 0.00002 0.08315 20 A4 -0.06093 0.00665 0.00000 0.08832 21 A5 0.00811 -0.09968 0.00000 0.09741 22 A6 -0.02840 0.02160 0.00001 0.10355 23 A7 0.00011 0.00180 0.00000 0.12020 24 A8 0.00263 0.01125 -0.00001 0.14934 25 A9 -0.00274 -0.01124 0.00002 0.15230 26 A10 -0.12243 0.09109 0.00000 0.15906 27 A11 -0.02750 -0.04389 0.00000 0.19251 28 A12 0.03998 -0.04368 -0.00002 0.24492 29 A13 0.06094 0.00859 0.00000 0.36435 30 A14 -0.00810 0.11529 0.00001 0.36491 31 A15 0.02842 -0.02149 0.00000 0.36697 32 A16 -0.12243 0.09409 0.00001 0.36701 33 A17 -0.00811 0.11016 0.00000 0.36720 34 A18 0.06093 0.00834 0.00000 0.36731 35 A19 0.03992 -0.04903 0.00000 0.36737 36 A20 -0.02746 -0.04422 0.00000 0.36744 37 A21 0.02841 -0.01456 0.00000 0.36788 38 A22 -0.00011 0.00203 -0.00001 0.36978 39 A23 -0.00263 -0.00938 0.00000 0.43617 40 A24 0.00274 0.00882 0.00000 0.43932 41 A25 0.12243 -0.10085 0.00002 0.46721 42 A26 0.00811 -0.10041 0.00003 0.57061 43 A27 -0.06094 0.00576 0.000001000.00000 44 A28 -0.03997 0.04804 0.000001000.00000 45 A29 0.02749 0.03477 0.000001000.00000 46 A30 -0.02841 0.01714 0.000001000.00000 47 D1 0.06176 -0.04015 0.000001000.00000 48 D2 0.06232 -0.04330 0.000001000.00000 49 D3 0.08504 -0.08597 0.000001000.00000 50 D4 0.08560 -0.08912 0.000001000.00000 51 D5 -0.00773 0.12413 0.000001000.00000 52 D6 -0.00717 0.12098 0.000001000.00000 53 D7 -0.00008 0.00085 0.000001000.00000 54 D8 0.01886 -0.00338 0.000001000.00000 55 D9 0.05348 0.00128 0.000001000.00000 56 D10 -0.05356 -0.00005 0.000001000.00000 57 D11 -0.03461 -0.00429 0.000001000.00000 58 D12 0.00001 0.00037 0.000001000.00000 59 D13 -0.01893 -0.00026 0.000001000.00000 60 D14 0.00001 -0.00449 0.000001000.00000 61 D15 0.03463 0.00017 0.000001000.00000 62 D16 0.06179 -0.05801 0.000001000.00000 63 D17 0.08509 -0.11183 0.000001000.00000 64 D18 -0.00770 0.11897 0.000001000.00000 65 D19 0.06232 -0.05029 0.000001000.00000 66 D20 0.08563 -0.10410 0.000001000.00000 67 D21 -0.00717 0.12670 0.000001000.00000 68 D22 0.00009 0.00219 0.000001000.00000 69 D23 0.01895 -0.00134 0.000001000.00000 70 D24 0.05358 0.00985 0.000001000.00000 71 D25 -0.05349 -0.00614 0.000001000.00000 72 D26 -0.03463 -0.00967 0.000001000.00000 73 D27 0.00000 0.00152 0.000001000.00000 74 D28 -0.01886 -0.00081 0.000001000.00000 75 D29 0.00000 -0.00435 0.000001000.00000 76 D30 0.03463 0.00685 0.000001000.00000 77 D31 -0.06176 0.05423 0.000001000.00000 78 D32 -0.06232 0.04806 0.000001000.00000 79 D33 0.00772 -0.11661 0.000001000.00000 80 D34 0.00716 -0.12279 0.000001000.00000 81 D35 -0.08506 0.10971 0.000001000.00000 82 D36 -0.08561 0.10354 0.000001000.00000 83 D37 -0.06180 0.04262 0.000001000.00000 84 D38 0.00771 -0.12105 0.000001000.00000 85 D39 -0.08508 0.08977 0.000001000.00000 86 D40 -0.06233 0.04508 0.000001000.00000 87 D41 0.00717 -0.11858 0.000001000.00000 88 D42 -0.08562 0.09224 0.000001000.00000 RFO step: Lambda0=5.557150427D-09 Lambda=-2.28598271D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107626 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00003 0.00000 0.00010 0.00010 2.61053 R2 4.04411 0.00002 0.00000 -0.00006 -0.00006 4.04405 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61060 0.00001 0.00000 -0.00005 -0.00005 2.61056 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04373 0.00000 0.00000 0.00030 0.00030 4.04403 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R10 2.61050 0.00003 0.00000 0.00006 0.00006 2.61055 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 -0.00001 -0.00001 2.61054 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 A1 1.80429 0.00000 0.00000 0.00011 0.00011 1.80439 A2 2.08828 0.00000 0.00000 -0.00015 -0.00015 2.08813 A3 2.07421 0.00001 0.00000 0.00018 0.00018 2.07438 A4 1.76382 0.00000 0.00000 0.00019 0.00019 1.76401 A5 1.59530 0.00000 0.00000 -0.00016 -0.00016 1.59515 A6 2.00174 0.00000 0.00000 -0.00009 -0.00009 2.00165 A7 2.12384 -0.00001 0.00000 -0.00003 -0.00003 2.12380 A8 2.04978 0.00002 0.00000 0.00010 0.00010 2.04988 A9 2.04995 -0.00001 0.00000 -0.00006 -0.00006 2.04989 A10 1.80455 0.00000 0.00000 -0.00016 -0.00016 1.80439 A11 2.08802 -0.00001 0.00000 0.00009 0.00009 2.08811 A12 2.07458 -0.00001 0.00000 -0.00019 -0.00019 2.07439 A13 1.76420 0.00001 0.00000 -0.00019 -0.00019 1.76401 A14 1.59489 0.00001 0.00000 0.00026 0.00026 1.59514 A15 2.00151 0.00001 0.00000 0.00015 0.00015 2.00166 A16 1.80436 0.00000 0.00000 0.00005 0.00005 1.80441 A17 1.59528 0.00001 0.00000 -0.00015 -0.00015 1.59513 A18 1.76375 0.00001 0.00000 0.00028 0.00028 1.76403 A19 2.07424 0.00000 0.00000 0.00013 0.00013 2.07436 A20 2.08831 0.00000 0.00000 -0.00019 -0.00019 2.08813 A21 2.00169 0.00000 0.00000 -0.00002 -0.00002 2.00167 A22 2.12380 0.00000 0.00000 -0.00003 -0.00003 2.12378 A23 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04991 A24 2.04985 0.00001 0.00000 0.00005 0.00005 2.04989 A25 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80440 A26 1.59488 0.00000 0.00000 0.00027 0.00027 1.59515 A27 1.76423 0.00000 0.00000 -0.00022 -0.00022 1.76400 A28 2.07452 0.00000 0.00000 -0.00014 -0.00014 2.07438 A29 2.08795 0.00000 0.00000 0.00017 0.00017 2.08813 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13089 0.00000 0.00000 -0.00071 -0.00071 1.13019 D2 -1.63723 0.00000 0.00000 -0.00073 -0.00073 -1.63796 D3 3.07238 0.00000 0.00000 -0.00047 -0.00047 3.07192 D4 0.30425 0.00000 0.00000 -0.00049 -0.00049 0.30377 D5 -0.60033 0.00000 0.00000 -0.00064 -0.00064 -0.60097 D6 2.91473 0.00000 0.00000 -0.00066 -0.00066 2.91407 D7 -0.00170 0.00000 0.00000 0.00170 0.00170 0.00000 D8 -2.09847 0.00000 0.00000 0.00178 0.00178 -2.09669 D9 2.16894 0.00000 0.00000 0.00176 0.00176 2.17070 D10 -2.17244 0.00001 0.00000 0.00175 0.00175 -2.17070 D11 2.01397 0.00000 0.00000 0.00183 0.00183 2.01579 D12 -0.00181 0.00001 0.00000 0.00181 0.00181 0.00000 D13 2.09484 0.00001 0.00000 0.00186 0.00186 2.09669 D14 -0.00194 0.00001 0.00000 0.00194 0.00194 0.00000 D15 -2.01771 0.00001 0.00000 0.00192 0.00192 -2.01580 D16 -1.12932 0.00000 0.00000 -0.00086 -0.00086 -1.13018 D17 -3.07135 -0.00001 0.00000 -0.00056 -0.00056 -3.07191 D18 0.60168 0.00000 0.00000 -0.00071 -0.00071 0.60097 D19 1.63877 0.00000 0.00000 -0.00081 -0.00081 1.63796 D20 -0.30325 0.00000 0.00000 -0.00051 -0.00051 -0.30376 D21 -2.91341 0.00001 0.00000 -0.00066 -0.00066 -2.91407 D22 -0.00174 0.00001 0.00000 0.00172 0.00172 -0.00002 D23 2.09483 0.00001 0.00000 0.00181 0.00181 2.09664 D24 -2.17252 0.00001 0.00000 0.00179 0.00179 -2.17073 D25 2.16899 0.00000 0.00000 0.00168 0.00168 2.17067 D26 -2.01763 0.00000 0.00000 0.00177 0.00177 -2.01586 D27 -0.00179 0.00000 0.00000 0.00175 0.00175 -0.00005 D28 -2.09858 0.00001 0.00000 0.00187 0.00187 -2.09671 D29 -0.00201 0.00001 0.00000 0.00196 0.00196 -0.00005 D30 2.01382 0.00001 0.00000 0.00194 0.00194 2.01576 D31 1.13095 0.00000 0.00000 -0.00076 -0.00076 1.13019 D32 -1.63714 0.00000 0.00000 -0.00081 -0.00081 -1.63795 D33 -0.60029 -0.00001 0.00000 -0.00065 -0.00065 -0.60094 D34 2.91480 -0.00001 0.00000 -0.00070 -0.00070 2.91410 D35 3.07243 0.00001 0.00000 -0.00047 -0.00047 3.07195 D36 0.30433 0.00000 0.00000 -0.00052 -0.00052 0.30381 D37 -1.12931 0.00000 0.00000 -0.00087 -0.00087 -1.13018 D38 0.60163 0.00000 0.00000 -0.00065 -0.00065 0.60098 D39 -3.07129 0.00000 0.00000 -0.00062 -0.00062 -3.07191 D40 1.63880 0.00000 0.00000 -0.00084 -0.00084 1.63796 D41 -2.91344 0.00000 0.00000 -0.00061 -0.00061 -2.91406 D42 -0.30318 0.00000 0.00000 -0.00058 -0.00058 -0.30376 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003400 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-1.115356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052087 1.431100 0.000116 2 6 0 -2.645121 0.224697 0.318328 3 6 0 -2.052148 -0.981676 -0.000175 4 6 0 -2.047019 -0.981412 -2.140176 5 6 0 -2.638477 0.225024 -2.461243 6 6 0 -2.046967 1.431351 -2.139897 7 1 0 -2.571232 2.348579 0.205189 8 1 0 -3.707221 0.224710 0.493006 9 1 0 -3.699726 0.225077 -2.641011 10 1 0 -0.975571 1.505938 -2.163484 11 1 0 -2.565126 2.348881 -2.347233 12 1 0 -0.980815 1.505681 0.028845 13 1 0 -2.571362 -1.899162 0.204682 14 1 0 -0.980882 -1.056333 0.028535 15 1 0 -0.975622 -1.056010 -2.163751 16 1 0 -2.565200 -1.898869 -2.347764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412776 1.381448 0.000000 4 C 3.225072 2.802975 2.140007 0.000000 5 C 2.802991 2.779579 2.802991 1.381446 0.000000 6 C 2.140019 2.802976 3.225080 2.412763 1.381438 7 H 1.073935 2.128176 3.376718 4.106626 3.409379 8 H 2.106605 1.076369 2.106623 3.338360 3.141623 9 H 3.338376 3.141636 3.338379 2.106630 1.076367 10 H 2.417778 3.253977 3.468018 2.708404 2.120060 11 H 2.572077 3.409365 4.106633 3.376708 2.128180 12 H 1.074249 2.120054 2.708420 3.468007 3.253991 13 H 3.376705 2.128177 1.073932 2.572073 3.409373 14 H 2.708433 2.120073 1.074248 2.417761 3.253995 15 H 3.467970 3.253945 2.417746 1.074250 2.120056 16 H 4.106643 3.409395 2.572088 1.073933 2.128184 6 7 8 9 10 6 C 0.000000 7 H 2.572079 0.000000 8 H 3.338354 2.425722 0.000000 9 H 2.106614 3.726072 3.134025 0.000000 10 H 1.074248 2.977716 4.019999 3.047894 0.000000 11 H 1.073936 2.552429 3.726048 2.425730 1.808591 12 H 2.417777 1.808591 3.047888 4.020019 2.192335 13 H 4.106624 4.247742 2.425725 3.726065 4.444037 14 H 3.468026 3.762160 3.047906 4.020024 3.371974 15 H 2.708378 4.443994 4.019980 3.047902 2.561948 16 H 3.376706 4.955646 3.726094 2.425755 3.762126 11 12 13 14 15 11 H 0.000000 12 H 2.977713 0.000000 13 H 4.955621 3.762142 0.000000 14 H 4.444051 2.562014 1.808595 0.000000 15 H 3.762110 3.371908 2.977711 2.192292 0.000000 16 H 4.247750 4.444041 2.552453 2.977705 1.808599 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 1.070002 -1.206392 0.178352 2 6 0 1.389785 -0.000016 -0.413891 3 6 0 1.070017 1.206384 0.178345 4 6 0 -1.069991 1.206391 0.178355 5 6 0 -1.389794 0.000009 -0.413896 6 6 0 -1.070018 -1.206372 0.178353 7 1 0 1.276200 -2.123886 -0.340322 8 1 0 1.567002 -0.000028 -1.475571 9 1 0 -1.567023 0.000003 -1.475573 10 1 0 -1.096177 -1.280980 1.249687 11 1 0 -1.276229 -2.123864 -0.340322 12 1 0 1.096159 -1.281000 1.249688 13 1 0 1.276231 2.123856 -0.340356 14 1 0 1.096173 1.281014 1.249678 15 1 0 -1.096119 1.280968 1.249694 16 1 0 -1.276222 2.123886 -0.340300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349439 3.7587096 2.3801736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317074393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000001 -0.000372 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802489 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0017 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 0.000007770 0.000005634 -0.000002811 2 6 -0.000004432 -0.000006352 0.000002831 3 6 -0.000000162 0.000003679 -0.000007636 4 6 0.000003995 0.000001940 0.000005431 5 6 -0.000000421 -0.000000489 0.000000705 6 6 0.000000961 0.000004462 0.000000571 7 1 -0.000001084 -0.000001992 0.000002647 8 1 -0.000001196 -0.000001256 0.000000916 9 1 -0.000001779 -0.000001272 -0.000001501 10 1 0.000000524 0.000000277 0.000002619 11 1 -0.000000215 -0.000002530 -0.000002609 12 1 -0.000000363 0.000000809 -0.000002333 13 1 -0.000000617 -0.000000614 0.000003514 14 1 -0.000000531 -0.000000253 0.000000021 15 1 -0.000001693 -0.000002347 -0.000000645 16 1 -0.000000757 0.000000305 -0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007770 RMS 0.000002839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007150 RMS 0.000001553 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07506 0.00295 0.00951 0.01876 0.02404 Eigenvalues --- 0.03698 0.04337 0.04460 0.05377 0.05488 Eigenvalues --- 0.06253 0.06665 0.06788 0.07092 0.07345 Eigenvalues --- 0.07624 0.08031 0.08233 0.08257 0.08833 Eigenvalues --- 0.09739 0.10423 0.11744 0.14938 0.15266 Eigenvalues --- 0.15901 0.19247 0.24480 0.36435 0.36499 Eigenvalues --- 0.36695 0.36702 0.36720 0.36730 0.36737 Eigenvalues --- 0.36746 0.36789 0.36989 0.43487 0.43669 Eigenvalues --- 0.46744 0.573591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R10 R1 1 0.55642 -0.54985 0.13538 -0.13513 0.13384 R5 D34 D5 D21 D38 1 -0.13368 0.12784 -0.12651 -0.12542 0.12246 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02510 0.13384 0.00000 -0.07506 2 R2 -0.63346 -0.54985 0.00000 0.00295 3 R3 0.00173 0.00232 0.00000 0.00951 4 R4 0.00140 0.00445 0.00000 0.01876 5 R5 -0.02510 -0.13368 0.00000 0.02404 6 R6 0.00000 -0.00036 0.00000 0.03698 7 R7 0.63346 0.55642 0.00000 0.04337 8 R8 -0.00173 -0.00521 0.00000 0.04460 9 R9 -0.00140 -0.00325 0.00000 0.05377 10 R10 -0.02509 -0.13513 0.00000 0.05488 11 R11 -0.00140 -0.00251 0.00000 0.06253 12 R12 -0.00173 -0.00275 0.00000 0.06665 13 R13 0.02510 0.13538 0.00000 0.06788 14 R14 0.00000 -0.00084 0.00000 0.07092 15 R15 0.00140 0.00392 0.00000 0.07345 16 R16 0.00173 0.00168 0.00000 0.07624 17 A1 0.12243 0.09939 0.00000 0.08031 18 A2 0.02747 -0.03298 0.00000 0.08233 19 A3 -0.03995 -0.04414 0.00000 0.08257 20 A4 -0.06094 -0.01016 0.00000 0.08833 21 A5 0.00811 0.10379 0.00000 0.09739 22 A6 -0.02841 -0.02158 0.00000 0.10423 23 A7 0.00000 -0.00072 -0.00001 0.11744 24 A8 0.00268 -0.01177 0.00000 0.14938 25 A9 -0.00269 0.01014 0.00000 0.15266 26 A10 -0.12243 -0.09233 0.00000 0.15901 27 A11 -0.02747 0.04529 0.00000 0.19247 28 A12 0.03995 0.04120 0.00000 0.24480 29 A13 0.06093 -0.01135 0.00000 0.36435 30 A14 -0.00811 -0.11117 0.00000 0.36499 31 A15 0.02841 0.02253 0.00000 0.36695 32 A16 -0.12243 -0.09433 0.00000 0.36702 33 A17 -0.00811 -0.10879 0.00000 0.36720 34 A18 0.06094 -0.00980 0.00000 0.36730 35 A19 0.03995 0.04743 0.00000 0.36737 36 A20 -0.02747 0.04468 0.00000 0.36746 37 A21 0.02841 0.01595 0.00000 0.36789 38 A22 0.00000 -0.00367 0.00000 0.36989 39 A23 -0.00268 0.01130 0.00001 0.43487 40 A24 0.00269 -0.01003 0.00000 0.43669 41 A25 0.12243 0.10051 0.00000 0.46744 42 A26 0.00811 0.10408 0.00000 0.57359 43 A27 -0.06094 -0.00916 0.000001000.00000 44 A28 -0.03995 -0.05047 0.000001000.00000 45 A29 0.02747 -0.03147 0.000001000.00000 46 A30 -0.02841 -0.01808 0.000001000.00000 47 D1 0.06178 0.04156 0.000001000.00000 48 D2 0.06233 0.04656 0.000001000.00000 49 D3 0.08507 0.08308 0.000001000.00000 50 D4 0.08561 0.08807 0.000001000.00000 51 D5 -0.00771 -0.12651 0.000001000.00000 52 D6 -0.00717 -0.12152 0.000001000.00000 53 D7 0.00000 -0.00020 0.000001000.00000 54 D8 0.01890 0.00553 0.000001000.00000 55 D9 0.05353 0.00141 0.000001000.00000 56 D10 -0.05353 0.00072 0.000001000.00000 57 D11 -0.03463 0.00645 0.000001000.00000 58 D12 0.00000 0.00233 0.000001000.00000 59 D13 -0.01890 0.00038 0.000001000.00000 60 D14 0.00000 0.00612 0.000001000.00000 61 D15 0.03463 0.00200 0.000001000.00000 62 D16 0.06178 0.05765 0.000001000.00000 63 D17 0.08506 0.11512 0.000001000.00000 64 D18 -0.00771 -0.11596 0.000001000.00000 65 D19 0.06233 0.04819 0.000001000.00000 66 D20 0.08561 0.10566 0.000001000.00000 67 D21 -0.00717 -0.12542 0.000001000.00000 68 D22 0.00000 -0.00496 0.000001000.00000 69 D23 0.01890 -0.00272 0.000001000.00000 70 D24 0.05353 -0.01238 0.000001000.00000 71 D25 -0.05353 0.00329 0.000001000.00000 72 D26 -0.03463 0.00552 0.000001000.00000 73 D27 0.00000 -0.00414 0.000001000.00000 74 D28 -0.01890 -0.00035 0.000001000.00000 75 D29 0.00000 0.00188 0.000001000.00000 76 D30 0.03463 -0.00778 0.000001000.00000 77 D31 -0.06178 -0.05131 0.000001000.00000 78 D32 -0.06233 -0.04208 0.000001000.00000 79 D33 0.00771 0.11860 0.000001000.00000 80 D34 0.00716 0.12784 0.000001000.00000 81 D35 -0.08507 -0.10854 0.000001000.00000 82 D36 -0.08561 -0.09931 0.000001000.00000 83 D37 -0.06178 -0.04455 0.000001000.00000 84 D38 0.00771 0.12246 0.000001000.00000 85 D39 -0.08507 -0.08882 0.000001000.00000 86 D40 -0.06233 -0.04944 0.000001000.00000 87 D41 0.00716 0.11757 0.000001000.00000 88 D42 -0.08561 -0.09371 0.000001000.00000 RFO step: Lambda0=4.410197207D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00001 0.00000 0.00002 0.00002 2.61055 R2 4.04405 0.00000 0.00000 -0.00004 -0.00004 4.04401 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61056 0.00000 0.00000 -0.00001 -0.00001 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R7 4.04403 0.00000 0.00000 -0.00001 -0.00001 4.04402 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61054 0.00000 0.00000 0.00001 0.00001 2.61055 R14 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80439 0.00000 0.00000 0.00001 0.00001 1.80441 A2 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76401 0.00000 0.00000 0.00003 0.00003 1.76404 A5 1.59515 0.00000 0.00000 -0.00001 -0.00001 1.59513 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00166 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A8 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80439 0.00000 0.00000 0.00001 0.00001 1.80441 A11 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08811 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76401 0.00000 0.00000 0.00003 0.00003 1.76404 A14 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A15 2.00166 0.00000 0.00000 0.00000 0.00000 2.00166 A16 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A17 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A18 1.76403 0.00000 0.00000 0.00002 0.00002 1.76405 A19 2.07436 0.00000 0.00000 0.00002 0.00002 2.07438 A20 2.08813 0.00000 0.00000 -0.00002 -0.00002 2.08811 A21 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A22 2.12378 0.00000 0.00000 0.00002 0.00002 2.12379 A23 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A26 1.59515 0.00000 0.00000 -0.00002 -0.00002 1.59513 A27 1.76400 0.00000 0.00000 0.00003 0.00003 1.76404 A28 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08813 0.00000 0.00000 -0.00002 -0.00002 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13019 0.00000 0.00000 -0.00002 -0.00002 1.13017 D2 -1.63796 0.00000 0.00000 -0.00003 -0.00003 -1.63799 D3 3.07192 0.00000 0.00000 0.00001 0.00001 3.07193 D4 0.30377 0.00000 0.00000 0.00001 0.00001 0.30377 D5 -0.60097 0.00000 0.00000 -0.00001 -0.00001 -0.60098 D6 2.91407 0.00000 0.00000 -0.00002 -0.00002 2.91405 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 -0.00001 -0.00001 -2.09669 D9 2.17070 0.00000 0.00000 -0.00001 -0.00001 2.17069 D10 -2.17070 0.00000 0.00000 0.00001 0.00001 -2.17069 D11 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 -1.13018 0.00000 0.00000 0.00001 0.00001 -1.13017 D17 -3.07191 0.00000 0.00000 -0.00003 -0.00003 -3.07194 D18 0.60097 0.00000 0.00000 0.00000 0.00000 0.60097 D19 1.63796 0.00000 0.00000 0.00003 0.00003 1.63799 D20 -0.30376 0.00000 0.00000 -0.00002 -0.00002 -0.30378 D21 -2.91407 0.00000 0.00000 0.00001 0.00001 -2.91405 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09664 0.00000 0.00000 0.00004 0.00004 2.09668 D24 -2.17073 0.00000 0.00000 0.00003 0.00003 -2.17070 D25 2.17067 0.00000 0.00000 0.00003 0.00003 2.17070 D26 -2.01586 0.00000 0.00000 0.00005 0.00005 -2.01581 D27 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D28 -2.09671 0.00000 0.00000 0.00002 0.00002 -2.09669 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 2.01576 0.00000 0.00000 0.00004 0.00004 2.01580 D31 1.13019 0.00000 0.00000 -0.00003 -0.00003 1.13016 D32 -1.63795 0.00000 0.00000 -0.00003 -0.00003 -1.63799 D33 -0.60094 0.00000 0.00000 -0.00003 -0.00003 -0.60097 D34 2.91410 0.00000 0.00000 -0.00003 -0.00003 2.91407 D35 3.07195 0.00000 0.00000 -0.00002 -0.00002 3.07194 D36 0.30381 0.00000 0.00000 -0.00002 -0.00002 0.30379 D37 -1.13018 0.00000 0.00000 0.00002 0.00002 -1.13016 D38 0.60098 0.00000 0.00000 0.00000 0.00000 0.60099 D39 -3.07191 0.00000 0.00000 -0.00002 -0.00002 -3.07193 D40 1.63796 0.00000 0.00000 0.00002 0.00002 1.63798 D41 -2.91406 0.00000 0.00000 0.00000 0.00000 -2.91405 D42 -0.30376 0.00000 0.00000 -0.00002 -0.00002 -0.30378 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-7.662039D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 5.9362 1.553 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0845 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.553 5.9362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0845 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0845 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0845 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3841 29.364 111.3452 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6411 121.8678 109.9785 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 121.823 109.9807 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0702 145.9645 108.3377 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3952 95.2485 109.4091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6861 116.3089 107.7024 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6848 124.81 124.81 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4497 119.6779 115.504 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4501 115.504 119.6779 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 111.3452 29.364 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6401 109.9785 121.8678 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8538 109.9807 121.823 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0706 108.3377 145.9645 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3949 109.4091 95.2485 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6867 107.7024 116.3089 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3851 111.3452 29.364 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.394 109.4091 95.2485 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0715 108.3377 145.9645 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8522 109.9807 121.823 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6409 109.9785 121.8678 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.687 107.7024 116.3089 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6834 124.81 124.81 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.451 115.504 119.6779 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4502 119.6779 115.504 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3847 29.364 111.3452 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3953 95.2485 109.4091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0699 145.9645 108.3377 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8534 121.823 109.9807 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6408 121.8678 109.9785 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6861 116.3089 107.7024 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.755 26.8432 114.6749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8482 -152.0734 -64.2822 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0078 179.0972 -125.2266 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4046 0.1805 55.8163 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.433 -1.0985 -6.7731 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9638 179.9849 174.2698 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 180.0 -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1313 23.5666 58.2196 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3721 -135.0567 -58.9369 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3719 135.0567 58.9369 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4965 -21.3767 -62.8435 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1316 -23.5666 -58.2196 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4966 21.3767 62.8435 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7547 -114.6749 -26.8432 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0075 125.2266 -179.0972 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4331 6.7731 1.0985 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8484 64.2822 152.0734 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4044 -55.8163 -0.1805 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9639 -174.2698 -179.9849 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.001 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1289 -58.2196 -23.5666 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3738 58.9369 135.0567 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3701 -58.9369 -135.0567 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5 62.8435 21.3767 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0027 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1327 58.2196 23.5666 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0028 -180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4945 -62.8435 -21.3767 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.755 114.6749 26.8432 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8478 -64.2822 -152.0734 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4316 -6.7731 -1.0985 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9655 174.2698 179.9849 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0101 -125.2266 179.0972 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4072 55.8163 0.1805 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7546 -26.8432 -114.6749 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4339 1.0985 6.7731 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0074 -179.0972 125.2266 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8484 152.0734 64.2822 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9631 -179.9849 -174.2698 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4043 -0.1805 -55.8163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052087 1.431100 0.000116 2 6 0 -2.645121 0.224697 0.318328 3 6 0 -2.052148 -0.981676 -0.000175 4 6 0 -2.047019 -0.981412 -2.140176 5 6 0 -2.638477 0.225024 -2.461243 6 6 0 -2.046967 1.431351 -2.139897 7 1 0 -2.571232 2.348579 0.205189 8 1 0 -3.707221 0.224710 0.493006 9 1 0 -3.699726 0.225077 -2.641011 10 1 0 -0.975571 1.505938 -2.163484 11 1 0 -2.565126 2.348881 -2.347233 12 1 0 -0.980815 1.505681 0.028845 13 1 0 -2.571362 -1.899162 0.204682 14 1 0 -0.980882 -1.056333 0.028535 15 1 0 -0.975622 -1.056010 -2.163751 16 1 0 -2.565200 -1.898869 -2.347764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412776 1.381448 0.000000 4 C 3.225072 2.802975 2.140007 0.000000 5 C 2.802991 2.779579 2.802991 1.381446 0.000000 6 C 2.140019 2.802976 3.225080 2.412763 1.381438 7 H 1.073935 2.128176 3.376718 4.106626 3.409379 8 H 2.106605 1.076369 2.106623 3.338360 3.141623 9 H 3.338376 3.141636 3.338379 2.106630 1.076367 10 H 2.417778 3.253977 3.468018 2.708404 2.120060 11 H 2.572077 3.409365 4.106633 3.376708 2.128180 12 H 1.074249 2.120054 2.708420 3.468007 3.253991 13 H 3.376705 2.128177 1.073932 2.572073 3.409373 14 H 2.708433 2.120073 1.074248 2.417761 3.253995 15 H 3.467970 3.253945 2.417746 1.074250 2.120056 16 H 4.106643 3.409395 2.572088 1.073933 2.128184 6 7 8 9 10 6 C 0.000000 7 H 2.572079 0.000000 8 H 3.338354 2.425722 0.000000 9 H 2.106614 3.726072 3.134025 0.000000 10 H 1.074248 2.977716 4.019999 3.047894 0.000000 11 H 1.073936 2.552429 3.726048 2.425730 1.808591 12 H 2.417777 1.808591 3.047888 4.020019 2.192335 13 H 4.106624 4.247742 2.425725 3.726065 4.444037 14 H 3.468026 3.762160 3.047906 4.020024 3.371974 15 H 2.708378 4.443994 4.019980 3.047902 2.561948 16 H 3.376706 4.955646 3.726094 2.425755 3.762126 11 12 13 14 15 11 H 0.000000 12 H 2.977713 0.000000 13 H 4.955621 3.762142 0.000000 14 H 4.444051 2.562014 1.808595 0.000000 15 H 3.762110 3.371908 2.977711 2.192292 0.000000 16 H 4.247750 4.444041 2.552453 2.977705 1.808599 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 1.070002 -1.206392 0.178352 2 6 0 1.389785 -0.000016 -0.413891 3 6 0 1.070017 1.206384 0.178345 4 6 0 -1.069991 1.206391 0.178355 5 6 0 -1.389794 0.000009 -0.413896 6 6 0 -1.070018 -1.206372 0.178353 7 1 0 1.276200 -2.123886 -0.340322 8 1 0 1.567002 -0.000028 -1.475571 9 1 0 -1.567023 0.000003 -1.475573 10 1 0 -1.096177 -1.280980 1.249687 11 1 0 -1.276229 -2.123864 -0.340322 12 1 0 1.096159 -1.281000 1.249688 13 1 0 1.276231 2.123856 -0.340356 14 1 0 1.096173 1.281014 1.249678 15 1 0 -1.096119 1.280968 1.249694 16 1 0 -1.276222 2.123886 -0.340300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349439 3.7587096 2.3801736 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16180 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25784 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40832 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46679 1.47396 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84859 1.86656 1.97390 2.11066 2.63467 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342111 0.439231 -0.105803 -0.020011 -0.032991 0.081174 2 C 0.439231 5.281977 0.439226 -0.032992 -0.086031 -0.032992 3 C -0.105803 0.439226 5.342107 0.081189 -0.032991 -0.020011 4 C -0.020011 -0.032992 0.081189 5.342108 0.439223 -0.105808 5 C -0.032991 -0.086031 -0.032991 0.439223 5.281981 0.439234 6 C 0.081174 -0.032992 -0.020011 -0.105808 0.439234 5.342110 7 H 0.392459 -0.044226 0.003247 0.000120 0.000417 -0.009492 8 H -0.043472 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043469 0.407756 -0.043470 10 H -0.016279 -0.000075 0.000332 0.000909 -0.054305 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044226 0.392459 12 H 0.395188 -0.054306 0.000909 0.000332 -0.000075 -0.016279 13 H 0.003247 -0.044227 0.392458 -0.009493 0.000417 0.000120 14 H 0.000910 -0.054304 0.395187 -0.016281 -0.000075 0.000332 15 H 0.000333 -0.000075 -0.016282 0.395188 -0.054307 0.000909 16 H 0.000120 0.000417 -0.009493 0.392458 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043472 0.000474 -0.016279 -0.009492 0.395188 2 C -0.044226 0.407757 -0.000293 -0.000075 0.000417 -0.054306 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043469 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407756 -0.054305 -0.044226 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016279 7 H 0.468334 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469751 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469748 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477431 -0.023485 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468336 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001574 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000333 0.000120 2 C -0.044227 -0.054304 -0.000075 0.000417 3 C 0.392458 0.395187 -0.016282 -0.009493 4 C -0.009493 -0.016281 0.395188 0.392458 5 C 0.000417 -0.000075 -0.054307 -0.044225 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468334 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477430 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477433 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468333 Mulliken charges: 1 1 C -0.427198 2 C -0.219503 3 C -0.427200 4 C -0.427196 5 C -0.219509 6 C -0.427194 7 H 0.214950 8 H 0.208755 9 H 0.208755 10 H 0.217623 11 H 0.214949 12 H 0.217622 13 H 0.214951 14 H 0.217624 15 H 0.217623 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010748 3 C 0.005375 4 C 0.005376 5 C -0.010754 6 C 0.005377 Electronic spatial extent (au): = 587.7990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7148 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1790 ZZ= 2.7506 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0001 XXZ= -2.2474 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4209 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1850 YYYY= -307.7726 ZZZZ= -89.1401 XXXY= 0.0002 XXXZ= 0.0003 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -116.4735 XXZZ= -75.9986 YYZZ= -68.2311 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 2.288317074393D+02 E-N=-9.960090102149D+02 KE= 2.312136065964D+02 1|1| IMPERIAL COLLEGE-CHWS-148|FTS|RHF|3-21G|C6H10|KL1111|23-Mar-2015| 0||# opt=qst3 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-2.0520870868,1.4310998667,0.0001161702|C, -2.6451206288,0.2246974831,0.3183283987|C,-2.0521484412,-0.9816762557, -0.0001751031|C,-2.0470192233,-0.9814117934,-2.1401762144|C,-2.6384765 86,0.2250238504,-2.4612425017|C,-2.0469666681,1.4313510696,-2.13989714 51|H,-2.5712323939,2.3485793104,0.2051892484|H,-3.7072212049,0.2247104 763,0.493005764|H,-3.6997258284,0.2250770028,-2.641010564|H,-0.9755712 141,1.5059382319,-2.1634838584|H,-2.5651261041,2.3488811314,-2.3472326 51|H,-0.9808150947,1.5056805038,0.0288451536|H,-2.5713616954,-1.899162 3414,0.2046816723|H,-0.9808819956,-1.0563333579,0.0285345463|H,-0.9756 215521,-1.0560098202,-2.1637508989|H,-2.5651999625,-1.8988691176,-2.34 77640168||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=3.78 0e-009|RMSF=2.839e-006|Dipole=0.0623055,0.0000002,0.0001499|Quadrupole =2.0449441,2.3634842,-4.4084283,0.0000068,0.0154689,0.0008238|PG=C01 [ X(C6H10)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 23 14:17:44 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0520870868,1.4310998667,0.0001161702 C,0,-2.6451206288,0.2246974831,0.3183283987 C,0,-2.0521484412,-0.9816762557,-0.0001751031 C,0,-2.0470192233,-0.9814117934,-2.1401762144 C,0,-2.638476586,0.2250238504,-2.4612425017 C,0,-2.0469666681,1.4313510696,-2.1398971451 H,0,-2.5712323939,2.3485793104,0.2051892484 H,0,-3.7072212049,0.2247104763,0.493005764 H,0,-3.6997258284,0.2250770028,-2.641010564 H,0,-0.9755712141,1.5059382319,-2.1634838584 H,0,-2.5651261041,2.3488811314,-2.347232651 H,0,-0.9808150947,1.5056805038,0.0288451536 H,0,-2.5713616954,-1.8991623414,0.2046816723 H,0,-0.9808819956,-1.0563333579,0.0285345463 H,0,-0.9756215521,-1.0560098202,-2.1637508989 H,0,-2.5651999625,-1.8988691176,-2.3477640168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3841 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6411 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8533 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0702 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3952 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6861 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6848 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4497 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4501 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3841 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6401 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8538 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0706 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3949 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6867 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3851 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.394 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0715 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8522 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6409 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.687 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6834 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.451 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4502 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3847 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3953 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0699 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8534 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6408 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6861 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.755 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8482 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0078 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4046 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.433 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9638 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1313 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3721 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3719 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4965 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1316 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4966 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7547 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0075 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4331 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8484 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4044 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9639 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1289 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3738 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3701 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0027 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1327 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0028 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4945 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.755 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8478 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4316 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9655 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0101 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4072 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7546 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4339 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0074 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8484 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9631 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4043 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052087 1.431100 0.000116 2 6 0 -2.645121 0.224697 0.318328 3 6 0 -2.052148 -0.981676 -0.000175 4 6 0 -2.047019 -0.981412 -2.140176 5 6 0 -2.638477 0.225024 -2.461243 6 6 0 -2.046967 1.431351 -2.139897 7 1 0 -2.571232 2.348579 0.205189 8 1 0 -3.707221 0.224710 0.493006 9 1 0 -3.699726 0.225077 -2.641011 10 1 0 -0.975571 1.505938 -2.163484 11 1 0 -2.565126 2.348881 -2.347233 12 1 0 -0.980815 1.505681 0.028845 13 1 0 -2.571362 -1.899162 0.204682 14 1 0 -0.980882 -1.056333 0.028535 15 1 0 -0.975622 -1.056010 -2.163751 16 1 0 -2.565200 -1.898869 -2.347764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412776 1.381448 0.000000 4 C 3.225072 2.802975 2.140007 0.000000 5 C 2.802991 2.779579 2.802991 1.381446 0.000000 6 C 2.140019 2.802976 3.225080 2.412763 1.381438 7 H 1.073935 2.128176 3.376718 4.106626 3.409379 8 H 2.106605 1.076369 2.106623 3.338360 3.141623 9 H 3.338376 3.141636 3.338379 2.106630 1.076367 10 H 2.417778 3.253977 3.468018 2.708404 2.120060 11 H 2.572077 3.409365 4.106633 3.376708 2.128180 12 H 1.074249 2.120054 2.708420 3.468007 3.253991 13 H 3.376705 2.128177 1.073932 2.572073 3.409373 14 H 2.708433 2.120073 1.074248 2.417761 3.253995 15 H 3.467970 3.253945 2.417746 1.074250 2.120056 16 H 4.106643 3.409395 2.572088 1.073933 2.128184 6 7 8 9 10 6 C 0.000000 7 H 2.572079 0.000000 8 H 3.338354 2.425722 0.000000 9 H 2.106614 3.726072 3.134025 0.000000 10 H 1.074248 2.977716 4.019999 3.047894 0.000000 11 H 1.073936 2.552429 3.726048 2.425730 1.808591 12 H 2.417777 1.808591 3.047888 4.020019 2.192335 13 H 4.106624 4.247742 2.425725 3.726065 4.444037 14 H 3.468026 3.762160 3.047906 4.020024 3.371974 15 H 2.708378 4.443994 4.019980 3.047902 2.561948 16 H 3.376706 4.955646 3.726094 2.425755 3.762126 11 12 13 14 15 11 H 0.000000 12 H 2.977713 0.000000 13 H 4.955621 3.762142 0.000000 14 H 4.444051 2.562014 1.808595 0.000000 15 H 3.762110 3.371908 2.977711 2.192292 0.000000 16 H 4.247750 4.444041 2.552453 2.977705 1.808599 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 1.070002 -1.206392 0.178352 2 6 0 1.389785 -0.000016 -0.413891 3 6 0 1.070017 1.206384 0.178345 4 6 0 -1.069991 1.206391 0.178355 5 6 0 -1.389794 0.000009 -0.413896 6 6 0 -1.070018 -1.206372 0.178353 7 1 0 1.276200 -2.123886 -0.340322 8 1 0 1.567002 -0.000028 -1.475571 9 1 0 -1.567023 0.000003 -1.475573 10 1 0 -1.096177 -1.280980 1.249687 11 1 0 -1.276229 -2.123864 -0.340322 12 1 0 1.096159 -1.281000 1.249688 13 1 0 1.276231 2.123856 -0.340356 14 1 0 1.096173 1.281014 1.249678 15 1 0 -1.096119 1.280968 1.249694 16 1 0 -1.276222 2.123886 -0.340300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349439 3.7587096 2.3801736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317074393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\e_kl1111_QST3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802489 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 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. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16180 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25784 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40832 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46679 1.47396 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84859 1.86656 1.97390 2.11066 2.63467 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342111 0.439231 -0.105803 -0.020011 -0.032991 0.081174 2 C 0.439231 5.281977 0.439226 -0.032992 -0.086031 -0.032992 3 C -0.105803 0.439226 5.342107 0.081189 -0.032991 -0.020011 4 C -0.020011 -0.032992 0.081189 5.342108 0.439223 -0.105808 5 C -0.032991 -0.086031 -0.032991 0.439223 5.281981 0.439234 6 C 0.081174 -0.032992 -0.020011 -0.105808 0.439234 5.342110 7 H 0.392459 -0.044226 0.003247 0.000120 0.000417 -0.009492 8 H -0.043472 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043469 0.407756 -0.043470 10 H -0.016279 -0.000075 0.000332 0.000909 -0.054305 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044226 0.392459 12 H 0.395188 -0.054306 0.000909 0.000332 -0.000075 -0.016279 13 H 0.003247 -0.044227 0.392458 -0.009493 0.000417 0.000120 14 H 0.000910 -0.054304 0.395187 -0.016281 -0.000075 0.000332 15 H 0.000333 -0.000075 -0.016282 0.395188 -0.054307 0.000909 16 H 0.000120 0.000417 -0.009493 0.392458 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043472 0.000474 -0.016279 -0.009492 0.395188 2 C -0.044226 0.407757 -0.000293 -0.000075 0.000417 -0.054306 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043469 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407756 -0.054305 -0.044226 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016279 7 H 0.468334 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469751 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469748 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477431 -0.023485 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468336 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001574 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000333 0.000120 2 C -0.044227 -0.054304 -0.000075 0.000417 3 C 0.392458 0.395187 -0.016282 -0.009493 4 C -0.009493 -0.016281 0.395188 0.392458 5 C 0.000417 -0.000075 -0.054307 -0.044225 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468334 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477430 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477433 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468333 Mulliken charges: 1 1 C -0.427198 2 C -0.219503 3 C -0.427200 4 C -0.427196 5 C -0.219509 6 C -0.427194 7 H 0.214950 8 H 0.208755 9 H 0.208755 10 H 0.217623 11 H 0.214949 12 H 0.217622 13 H 0.214951 14 H 0.217624 15 H 0.217623 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010748 3 C 0.005375 4 C 0.005376 5 C -0.010754 6 C 0.005377 APT charges: 1 1 C 0.064389 2 C -0.168890 3 C 0.064387 4 C 0.064400 5 C -0.168900 6 C 0.064392 7 H 0.004929 8 H 0.022890 9 H 0.022893 10 H 0.003682 11 H 0.004927 12 H 0.003682 13 H 0.004927 14 H 0.003683 15 H 0.003681 16 H 0.004926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073001 2 C -0.146000 3 C 0.072997 4 C 0.073007 5 C -0.146007 6 C 0.073002 Electronic spatial extent (au): = 587.7990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7148 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1790 ZZ= 2.7506 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0001 XXZ= -2.2474 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4209 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1850 YYYY= -307.7726 ZZZZ= -89.1401 XXXY= 0.0002 XXXZ= 0.0003 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -116.4735 XXZZ= -75.9986 YYZZ= -68.2311 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 2.288317074393D+02 E-N=-9.960090103954D+02 KE= 2.312136066558D+02 Exact polarizability: 63.748 0.000 74.237 0.000 0.000 50.335 Approx polarizability: 59.558 0.000 74.158 0.000 0.000 47.596 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 --- -839.9519 -1.0857 -0.9670 -0.0006 0.0005 0.0007 Low frequencies --- 0.8164 155.2795 381.9846 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2459615 1.1571176 0.3270718 Diagonal vibrational hyperpolarizability: -0.0028449 0.0033578 -0.5231730 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 -- -839.9519 155.2795 381.9846 Red. masses -- 8.4537 2.2249 5.3924 Frc consts -- 3.5140 0.0316 0.4636 IR Inten -- 1.6182 0.0000 0.0609 Raman Activ -- 27.0086 0.1941 42.1018 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2177 441.8401 459.2394 Red. masses -- 4.5463 2.1411 2.1543 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2087 0.0035 Raman Activ -- 21.0840 18.1850 1.7908 Depolar (P) -- 0.7500 0.7500 0.1175 Depolar (U) -- 0.8571 0.8571 0.2102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 7 8 9 A A A Frequencies -- 459.7858 494.1978 858.4729 Red. masses -- 1.7179 1.8142 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7738 0.0413 0.1262 Raman Activ -- 0.6408 8.1981 5.1426 Depolar (P) -- 0.7499 0.1990 0.7302 Depolar (U) -- 0.8571 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 0.03 0.01 2 6 0.03 0.00 -0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 5 6 0.03 0.00 0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.03 0.01 7 1 0.03 -0.04 0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.13 0.00 -0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.13 0.00 0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 0.03 0.04 0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4185 872.0703 886.0719 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8790 71.8098 7.4193 Raman Activ -- 1.1334 6.2478 0.6277 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2440 1085.2414 1105.8422 Red. masses -- 1.2295 1.0423 1.8280 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6502 Raman Activ -- 0.7791 3.8291 7.1419 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2956 1131.1412 1160.6971 Red. masses -- 1.0766 1.9130 1.2593 Frc consts -- 0.7947 1.4421 0.9996 IR Inten -- 0.2041 26.4778 0.1530 Raman Activ -- 0.0001 0.1134 19.3004 Depolar (P) -- 0.7480 0.7500 0.3200 Depolar (U) -- 0.8558 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5764 1188.2141 1198.1607 Red. masses -- 1.2211 1.2190 1.2364 Frc consts -- 0.9724 1.0140 1.0458 IR Inten -- 31.5094 0.0000 0.0000 Raman Activ -- 2.9772 5.4236 6.9395 Depolar (P) -- 0.7500 0.1499 0.7500 Depolar (U) -- 0.8571 0.2607 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4797 1396.5614 1403.1262 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4276 IR Inten -- 20.3632 3.5385 2.1056 Raman Activ -- 3.2412 7.0420 2.6138 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6771 1423.6132 1583.0262 Red. masses -- 1.8758 1.3468 1.3352 Frc consts -- 2.2212 1.6081 1.9713 IR Inten -- 0.1062 0.0000 10.4171 Raman Activ -- 9.9362 8.8665 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7674 1671.4557 1687.0956 Red. masses -- 1.1983 1.2691 1.5038 Frc consts -- 1.8068 2.0890 2.5219 IR Inten -- 0.0000 0.5770 0.1340 Raman Activ -- 9.3355 3.5405 23.3132 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.08 0.03 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.03 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.06 0.23 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.30 -0.05 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.06 0.23 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.30 -0.05 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.09 -0.30 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.10 -0.37 0.06 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.37 0.06 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.09 -0.30 31 32 33 A A A Frequencies -- 1687.1704 1747.5961 3302.0286 Red. masses -- 1.2421 2.8549 1.0708 Frc consts -- 2.0832 5.1371 6.8791 IR Inten -- 8.3880 0.0000 0.3671 Raman Activ -- 10.6496 22.2405 20.5783 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.01 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.05 0.03 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.05 0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.01 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.16 -0.35 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 -0.02 -0.04 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 -0.02 -0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.07 0.35 0.07 0.01 0.30 0.08 0.00 -0.01 0.19 11 1 -0.01 0.16 -0.35 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 -0.07 0.35 0.07 0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 0.02 -0.15 -0.31 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.06 -0.29 0.06 -0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 0.06 -0.29 0.06 -0.01 0.30 -0.08 0.00 0.01 0.19 16 1 -0.02 -0.15 -0.31 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8368 3307.3349 3308.9586 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9381 IR Inten -- 0.0000 27.4570 31.1178 Raman Activ -- 26.9632 77.5572 2.2122 Depolar (P) -- 0.7500 0.7018 0.7500 Depolar (U) -- 0.8571 0.8248 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4721 3324.6094 3379.7722 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9318 7.5044 IR Inten -- 30.9246 1.1074 0.0000 Raman Activ -- 0.2686 361.9354 23.5104 Depolar (P) -- 0.7498 0.0786 0.7500 Depolar (U) -- 0.8570 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8744 3396.8091 3403.6350 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5826 12.5630 40.1060 Raman Activ -- 36.0684 92.0722 97.7862 Depolar (P) -- 0.7500 0.7500 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - 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 -- 397.96329 480.14915 758.23932 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75871 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.6 (Joules/Mol) 95.30225 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.59 568.63 635.71 660.74 (Kelvin) 661.53 711.04 1235.15 1245.14 1254.71 1274.86 1411.79 1561.42 1591.06 1610.41 1627.46 1669.98 1672.69 1709.57 1723.88 1753.12 2009.34 2018.78 2039.72 2048.26 2277.62 2301.71 2404.85 2427.35 2427.46 2514.40 4750.88 4752.04 4758.51 4760.85 4773.10 4783.37 4862.73 4868.63 4887.24 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257629D-56 -56.589005 -130.301000 Total V=0 0.185329D+14 13.267943 30.550568 Vib (Bot) 0.646901D-69 -69.189162 -159.313933 Vib (Bot) 1 0.130381D+01 0.115214 0.265291 Vib (Bot) 2 0.472674D+00 -0.325438 -0.749349 Vib (Bot) 3 0.452556D+00 -0.344328 -0.792844 Vib (Bot) 4 0.390679D+00 -0.408180 -0.939869 Vib (Bot) 5 0.370602D+00 -0.431092 -0.992627 Vib (Bot) 6 0.369994D+00 -0.431805 -0.994267 Vib (Bot) 7 0.334274D+00 -0.475897 -1.095794 Vib (V=0) 0.465357D+01 0.667787 1.537636 Vib (V=0) 1 0.189640D+01 0.277929 0.639955 Vib (V=0) 2 0.118806D+01 0.074837 0.172318 Vib (V=0) 3 0.117439D+01 0.069814 0.160752 Vib (V=0) 4 0.113453D+01 0.054817 0.126220 Vib (V=0) 5 0.112237D+01 0.050136 0.115444 Vib (V=0) 6 0.112201D+01 0.049997 0.115121 Vib (V=0) 7 0.110145D+01 0.041964 0.096625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134359 11.822299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007771 0.000005635 -0.000002814 2 6 -0.000004433 -0.000006356 0.000002829 3 6 -0.000000164 0.000003682 -0.000007633 4 6 0.000003995 0.000001942 0.000005429 5 6 -0.000000420 -0.000000492 0.000000705 6 6 0.000000961 0.000004463 0.000000577 7 1 -0.000001084 -0.000001992 0.000002648 8 1 -0.000001195 -0.000001256 0.000000916 9 1 -0.000001779 -0.000001273 -0.000001501 10 1 0.000000525 0.000000276 0.000002618 11 1 -0.000000216 -0.000002530 -0.000002609 12 1 -0.000000363 0.000000809 -0.000002333 13 1 -0.000000617 -0.000000615 0.000003513 14 1 -0.000000530 -0.000000253 0.000000020 15 1 -0.000001692 -0.000002347 -0.000000645 16 1 -0.000000758 0.000000305 -0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007771 RMS 0.000002839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007152 RMS 0.000001554 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 --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07536 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22101 0.38563 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48021 Eigenvalues --- 0.48506 0.57779 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 -0.55521 0.55520 0.14997 0.14997 -0.14996 R1 D21 D41 D6 D34 1 -0.14996 0.11744 -0.11744 0.11744 -0.11743 Angle between quadratic step and forces= 52.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00001 0.00000 0.00002 0.00002 2.61055 R2 4.04405 0.00000 0.00000 -0.00007 -0.00007 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61056 0.00000 0.00000 -0.00001 -0.00001 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04403 0.00000 0.00000 -0.00005 -0.00005 4.04398 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61054 0.00000 0.00000 0.00001 0.00001 2.61055 R14 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A2 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A5 1.59515 0.00000 0.00000 -0.00002 -0.00002 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A8 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A11 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A14 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A17 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A19 2.07436 0.00000 0.00000 0.00002 0.00002 2.07439 A20 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A21 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A23 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80440 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59512 A27 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A28 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13019 0.00000 0.00000 -0.00004 -0.00004 1.13015 D2 -1.63796 0.00000 0.00000 -0.00005 -0.00005 -1.63801 D3 3.07192 0.00000 0.00000 0.00003 0.00003 3.07194 D4 0.30377 0.00000 0.00000 0.00002 0.00002 0.30379 D5 -0.60097 0.00000 0.00000 -0.00003 -0.00003 -0.60100 D6 2.91407 0.00000 0.00000 -0.00003 -0.00003 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 -1.13018 0.00000 0.00000 0.00003 0.00003 -1.13015 D17 -3.07191 0.00000 0.00000 -0.00003 -0.00003 -3.07194 D18 0.60097 0.00000 0.00000 0.00003 0.00003 0.60100 D19 1.63796 0.00000 0.00000 0.00004 0.00004 1.63801 D20 -0.30376 0.00000 0.00000 -0.00003 -0.00003 -0.30379 D21 -2.91407 0.00000 0.00000 0.00003 0.00003 -2.91404 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09664 0.00000 0.00000 0.00004 0.00004 2.09669 D24 -2.17073 0.00000 0.00000 0.00003 0.00003 -2.17070 D25 2.17067 0.00000 0.00000 0.00003 0.00003 2.17070 D26 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D27 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D28 -2.09671 0.00000 0.00000 0.00002 0.00002 -2.09669 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 2.01576 0.00000 0.00000 0.00004 0.00004 2.01580 D31 1.13019 0.00000 0.00000 -0.00004 -0.00004 1.13015 D32 -1.63795 0.00000 0.00000 -0.00005 -0.00005 -1.63801 D33 -0.60094 0.00000 0.00000 -0.00005 -0.00005 -0.60100 D34 2.91410 0.00000 0.00000 -0.00006 -0.00006 2.91404 D35 3.07195 0.00000 0.00000 -0.00001 -0.00001 3.07194 D36 0.30381 0.00000 0.00000 -0.00002 -0.00002 0.30379 D37 -1.13018 0.00000 0.00000 0.00003 0.00003 -1.13015 D38 0.60098 0.00000 0.00000 0.00001 0.00001 0.60100 D39 -3.07191 0.00000 0.00000 -0.00003 -0.00003 -3.07194 D40 1.63796 0.00000 0.00000 0.00004 0.00004 1.63801 D41 -2.91406 0.00000 0.00000 0.00002 0.00002 -2.91404 D42 -0.30376 0.00000 0.00000 -0.00003 -0.00003 -0.30379 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.153567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3841 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6411 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0702 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3952 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6848 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4497 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4501 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6401 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8538 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0706 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3949 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6867 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3851 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.394 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0715 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8522 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6409 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.687 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6834 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.451 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4502 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3847 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3953 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0699 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8534 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6408 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6861 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.755 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8482 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0078 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4046 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.433 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9638 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1313 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3721 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3719 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4965 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1316 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4966 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7547 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0075 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4331 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8484 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4044 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9639 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1289 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3738 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3701 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0027 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1327 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0028 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4945 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.755 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8478 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4316 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9655 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0101 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4072 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7546 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4339 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0074 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8484 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9631 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RHF|3-21G|C6H10|KL1111|23-Mar-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.0520870868,1.4310998667,0.0001161702|C,-2. 6451206288,0.2246974831,0.3183283987|C,-2.0521484412,-0.9816762557,-0. 0001751031|C,-2.0470192233,-0.9814117934,-2.1401762144|C,-2.638476586, 0.2250238504,-2.4612425017|C,-2.0469666681,1.4313510696,-2.1398971451| H,-2.5712323939,2.3485793104,0.2051892484|H,-3.7072212049,0.2247104763 ,0.493005764|H,-3.6997258284,0.2250770028,-2.641010564|H,-0.9755712141 ,1.5059382319,-2.1634838584|H,-2.5651261041,2.3488811314,-2.347232651| H,-0.9808150947,1.5056805038,0.0288451536|H,-2.5713616954,-1.899162341 4,0.2046816723|H,-0.9808819956,-1.0563333579,0.0285345463|H,-0.9756215 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 23 14:17:53 2015.