Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1688. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\froze n coordinate\AM1\KK_frozen_am1_der.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) freq am1 geom=connectivity -------------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- KK_but_et_frozen1_AM1 _der -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24566 0.70651 -0.29344 C 0.43183 1.42741 0.52194 C 0.42046 -1.43245 0.51871 C 1.23896 -0.71612 -0.29604 H 1.81406 1.20697 -1.0944 H 0.05536 1.03551 1.47832 H 0.30107 -2.5166 0.38728 H 1.80063 -1.21886 -1.10034 H 0.32591 2.51382 0.39695 H 0.05119 -1.04127 1.47815 C -1.49581 -0.6719 -0.24903 C -1.48711 0.68529 -0.25713 H -1.27827 -1.25099 -1.15745 H -1.97321 -1.23546 0.56564 H -1.9598 1.26514 0.54881 H -1.26086 1.24925 -1.17295 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.44D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and H6 Dist= 4.44D+00. Add virtual bond connecting atoms H14 and H10 Dist= 4.21D+00. The following ModRedundant input section has been read: B 3 11 D B 2 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.359 estimate D2E/DX2 ! ! R2 R(1,4) 1.4226 estimate D2E/DX2 ! ! R3 R(1,5) 1.1023 estimate D2E/DX2 ! ! R4 R(2,6) 1.1 estimate D2E/DX2 ! ! R5 R(2,9) 1.0987 estimate D2E/DX2 ! ! R6 R(2,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.359 estimate D2E/DX2 ! ! R8 R(3,7) 1.0986 estimate D2E/DX2 ! ! R9 R(3,10) 1.1 estimate D2E/DX2 ! ! R10 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R11 R(4,8) 1.1023 estimate D2E/DX2 ! ! R12 R(6,12) 2.3481 estimate D2E/DX2 ! ! R13 R(10,11) 2.3479 estimate D2E/DX2 ! ! R14 R(10,14) 2.229 estimate D2E/DX2 ! ! R15 R(11,12) 1.3572 estimate D2E/DX2 ! ! R16 R(11,13) 1.099 estimate D2E/DX2 ! ! R17 R(11,14) 1.0996 estimate D2E/DX2 ! ! R18 R(12,15) 1.0996 estimate D2E/DX2 ! ! R19 R(12,16) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.9202 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2598 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.0717 estimate D2E/DX2 ! ! A4 A(1,2,6) 122.5216 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.9317 estimate D2E/DX2 ! ! A6 A(1,2,12) 97.5235 estimate D2E/DX2 ! ! A7 A(6,2,9) 114.7213 estimate D2E/DX2 ! ! A8 A(9,2,12) 102.0745 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.9244 estimate D2E/DX2 ! ! A10 A(4,3,10) 122.5248 estimate D2E/DX2 ! ! A11 A(4,3,11) 97.6525 estimate D2E/DX2 ! ! A12 A(7,3,10) 114.7605 estimate D2E/DX2 ! ! A13 A(7,3,11) 101.8148 estimate D2E/DX2 ! ! A14 A(1,4,3) 121.9269 estimate D2E/DX2 ! ! A15 A(1,4,8) 117.0651 estimate D2E/DX2 ! ! A16 A(3,4,8) 120.2594 estimate D2E/DX2 ! ! A17 A(3,10,14) 85.2293 estimate D2E/DX2 ! ! A18 A(3,11,12) 110.0103 estimate D2E/DX2 ! ! A19 A(3,11,13) 86.2086 estimate D2E/DX2 ! ! A20 A(3,11,14) 86.7 estimate D2E/DX2 ! ! A21 A(10,11,12) 99.0602 estimate D2E/DX2 ! ! A22 A(10,11,13) 113.2483 estimate D2E/DX2 ! ! A23 A(12,11,13) 121.3784 estimate D2E/DX2 ! ! A24 A(12,11,14) 121.3111 estimate D2E/DX2 ! ! A25 A(13,11,14) 115.3563 estimate D2E/DX2 ! ! A26 A(2,12,11) 109.9255 estimate D2E/DX2 ! ! A27 A(2,12,15) 86.4184 estimate D2E/DX2 ! ! A28 A(2,12,16) 86.6995 estimate D2E/DX2 ! ! A29 A(6,12,11) 98.5661 estimate D2E/DX2 ! ! A30 A(6,12,15) 70.2476 estimate D2E/DX2 ! ! A31 A(6,12,16) 113.8341 estimate D2E/DX2 ! ! A32 A(11,12,15) 121.3431 estimate D2E/DX2 ! ! A33 A(11,12,16) 121.2919 estimate D2E/DX2 ! ! A34 A(15,12,16) 115.38 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 26.489 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -169.712 estimate D2E/DX2 ! ! D3 D(4,1,2,12) -60.7389 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -163.7124 estimate D2E/DX2 ! ! D5 D(5,1,2,9) 0.0866 estimate D2E/DX2 ! ! D6 D(5,1,2,12) 109.0598 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.144 estimate D2E/DX2 ! ! D8 D(2,1,4,8) 169.9608 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -170.2515 estimate D2E/DX2 ! ! D10 D(5,1,4,8) -0.1467 estimate D2E/DX2 ! ! D11 D(1,2,12,11) 52.4801 estimate D2E/DX2 ! ! D12 D(1,2,12,15) 174.5989 estimate D2E/DX2 ! ! D13 D(1,2,12,16) -69.6933 estimate D2E/DX2 ! ! D14 D(9,2,12,11) 176.4295 estimate D2E/DX2 ! ! D15 D(9,2,12,15) -61.4517 estimate D2E/DX2 ! ! D16 D(9,2,12,16) 54.2561 estimate D2E/DX2 ! ! D17 D(7,3,4,1) 169.463 estimate D2E/DX2 ! ! D18 D(7,3,4,8) -0.3323 estimate D2E/DX2 ! ! D19 D(10,3,4,1) -26.5787 estimate D2E/DX2 ! ! D20 D(10,3,4,8) 163.626 estimate D2E/DX2 ! ! D21 D(11,3,4,1) 60.7206 estimate D2E/DX2 ! ! D22 D(11,3,4,8) -109.0747 estimate D2E/DX2 ! ! D23 D(4,3,10,14) 117.8246 estimate D2E/DX2 ! ! D24 D(7,3,10,14) -77.308 estimate D2E/DX2 ! ! D25 D(4,3,11,12) -51.4712 estimate D2E/DX2 ! ! D26 D(4,3,11,13) 70.6169 estimate D2E/DX2 ! ! D27 D(4,3,11,14) -173.6792 estimate D2E/DX2 ! ! D28 D(7,3,11,12) -175.3787 estimate D2E/DX2 ! ! D29 D(7,3,11,13) -53.2906 estimate D2E/DX2 ! ! D30 D(7,3,11,14) 62.4133 estimate D2E/DX2 ! ! D31 D(3,10,11,14) 123.6958 estimate D2E/DX2 ! ! D32 D(3,11,12,2) -0.5937 estimate D2E/DX2 ! ! D33 D(3,11,12,6) -26.778 estimate D2E/DX2 ! ! D34 D(3,11,12,15) -98.8136 estimate D2E/DX2 ! ! D35 D(3,11,12,16) 97.9562 estimate D2E/DX2 ! ! D36 D(10,11,12,2) 25.8092 estimate D2E/DX2 ! ! D37 D(10,11,12,6) -0.3751 estimate D2E/DX2 ! ! D38 D(10,11,12,15) -72.4108 estimate D2E/DX2 ! ! D39 D(10,11,12,16) 124.359 estimate D2E/DX2 ! ! D40 D(13,11,12,2) -98.6229 estimate D2E/DX2 ! ! D41 D(13,11,12,6) -124.8072 estimate D2E/DX2 ! ! D42 D(13,11,12,15) 163.1572 estimate D2E/DX2 ! ! D43 D(13,11,12,16) -0.073 estimate D2E/DX2 ! ! D44 D(14,11,12,2) 98.0224 estimate D2E/DX2 ! ! D45 D(14,11,12,6) 71.8381 estimate D2E/DX2 ! ! D46 D(14,11,12,15) -0.1975 estimate D2E/DX2 ! ! D47 D(14,11,12,16) -163.4277 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245658 0.706512 -0.293441 2 6 0 0.431829 1.427413 0.521935 3 6 0 0.420464 -1.432454 0.518708 4 6 0 1.238961 -0.716119 -0.296041 5 1 0 1.814065 1.206972 -1.094402 6 1 0 0.055356 1.035512 1.478315 7 1 0 0.301067 -2.516604 0.387280 8 1 0 1.800627 -1.218856 -1.100336 9 1 0 0.325908 2.513822 0.396949 10 1 0 0.051193 -1.041266 1.478151 11 6 0 -1.495815 -0.671895 -0.249033 12 6 0 -1.487109 0.685289 -0.257130 13 1 0 -1.278273 -1.250988 -1.157446 14 1 0 -1.973211 -1.235460 0.565638 15 1 0 -1.959802 1.265140 0.548808 16 1 0 -1.260860 1.249254 -1.172946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358990 0.000000 3 C 2.432224 2.859892 0.000000 4 C 1.422649 2.432134 1.359004 0.000000 5 H 1.102309 2.138157 3.392760 2.160186 0.000000 6 H 2.159672 1.099991 2.673015 2.759977 3.121111 7 H 3.426968 3.948481 1.098594 2.142037 4.283639 8 H 2.160118 3.392360 2.138172 1.102317 2.425872 9 H 2.142183 1.098693 3.949287 3.427305 2.479233 10 H 2.760438 2.674623 1.099963 2.159693 3.844519 11 C 3.068820 2.952507 2.200000 2.735537 3.898730 12 C 2.733091 2.200002 2.953912 3.065438 3.445421 13 H 3.308858 3.594245 2.393351 2.713774 3.950708 14 H 3.856214 3.588456 2.402225 3.366044 4.802568 15 H 3.361015 2.397280 3.597720 3.856325 4.116502 16 H 2.711223 2.401991 3.588886 3.298599 3.076218 6 7 8 9 10 6 H 0.000000 7 H 3.724011 0.000000 8 H 3.844162 2.479078 0.000000 9 H 1.851473 5.030497 4.283636 0.000000 10 H 2.076782 1.851772 3.121002 3.726006 0.000000 11 C 2.881858 2.652665 3.448247 3.726227 2.347942 12 C 2.348110 3.723568 3.891782 2.656762 2.891118 13 H 3.735490 2.546031 3.079597 4.377595 2.959363 14 H 3.178895 2.616387 4.125238 4.401309 2.229036 15 H 2.231048 4.408992 4.799035 2.608973 3.198013 16 H 2.967709 4.365273 3.933133 2.565451 3.741160 11 12 13 14 15 11 C 0.000000 12 C 1.357237 0.000000 13 H 1.099039 2.145543 0.000000 14 H 1.099637 2.145348 1.858009 0.000000 15 H 2.145680 1.099637 3.115556 2.500693 0.000000 16 H 2.144675 1.099074 2.500351 3.115111 1.858281 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 -1.245658 -0.706512 -0.293441 2 6 0 -0.431829 -1.427413 0.521935 3 6 0 -0.420464 1.432454 0.518708 4 6 0 -1.238961 0.716119 -0.296041 5 1 0 -1.814065 -1.206972 -1.094402 6 1 0 -0.055356 -1.035512 1.478315 7 1 0 -0.301067 2.516604 0.387280 8 1 0 -1.800627 1.218856 -1.100336 9 1 0 -0.325908 -2.513822 0.396949 10 1 0 -0.051193 1.041266 1.478151 11 6 0 1.495815 0.671895 -0.249033 12 6 0 1.487109 -0.685289 -0.257130 13 1 0 1.278273 1.250988 -1.157446 14 1 0 1.973211 1.235460 0.565638 15 1 0 1.959802 -1.265140 0.548808 16 1 0 1.260860 -1.249254 -1.172946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194447 3.7944605 2.4167994 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9677605287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107455759751 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36487 -1.17901 -1.11578 -0.88814 -0.80712 Alpha occ. eigenvalues -- -0.68737 -0.62039 -0.58471 -0.53731 -0.51323 Alpha occ. eigenvalues -- -0.50275 -0.46202 -0.45512 -0.43833 -0.42432 Alpha occ. eigenvalues -- -0.33277 -0.32735 Alpha virt. eigenvalues -- 0.02105 0.04183 0.10183 0.15066 0.15443 Alpha virt. eigenvalues -- 0.15581 0.16173 0.16758 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19079 0.19142 0.20779 0.20782 0.21363 Alpha virt. eigenvalues -- 0.21646 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176997 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176917 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160189 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878441 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886964 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.894286 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878439 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894284 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886858 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221666 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220913 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.888724 0.000000 0.000000 0.000000 14 H 0.000000 0.893447 0.000000 0.000000 15 H 0.000000 0.000000 0.893151 0.000000 16 H 0.000000 0.000000 0.000000 0.888913 Mulliken charges: 1 1 C -0.159811 2 C -0.176997 3 C -0.176917 4 C -0.160189 5 H 0.121559 6 H 0.113036 7 H 0.105714 8 H 0.121561 9 H 0.105716 10 H 0.113142 11 C -0.221666 12 C -0.220913 13 H 0.111276 14 H 0.106553 15 H 0.106849 16 H 0.111087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038252 2 C 0.041755 3 C 0.041939 4 C -0.038629 11 C -0.003836 12 C -0.002977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3903 Y= -0.0033 Z= 0.1423 Tot= 0.4155 N-N= 1.419677605287D+02 E-N=-2.398399177993D+02 KE=-2.139955479835D+01 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 -0.000006631 0.000004236 -0.000008459 2 6 0.018780108 0.007229910 0.007601396 3 6 0.018654586 -0.007341197 0.007434098 4 6 -0.000025230 -0.000027488 0.000014836 5 1 -0.000002589 -0.000004264 0.000004147 6 1 -0.000005649 0.000015170 -0.000004563 7 1 0.000042075 -0.000060992 0.000077357 8 1 -0.000005499 0.000003917 0.000006101 9 1 -0.000097101 -0.000049104 -0.000061792 10 1 -0.000000576 -0.000016176 -0.000006643 11 6 -0.018631876 0.007406335 -0.007422338 12 6 -0.018781589 -0.007270553 -0.007574238 13 1 -0.000045745 0.000061248 -0.000092772 14 1 0.000016446 -0.000015730 -0.000011821 15 1 0.000015656 0.000011420 -0.000009353 16 1 0.000093614 0.000053267 0.000054046 ------------------------------------------------------------------- Cartesian Forces: Max 0.018781589 RMS 0.006191438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017467547 RMS 0.002671662 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00061306 RMS(Int)= 0.00025277 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246487 0.706737 -0.293269 2 6 0 0.432780 1.427754 0.522081 3 6 0 0.420403 -1.432345 0.518526 4 6 0 1.239219 -0.715965 -0.296040 5 1 0 1.815233 1.207111 -1.094043 6 1 0 0.055301 1.035834 1.477950 7 1 0 0.300978 -2.516482 0.387019 8 1 0 1.800916 -1.218769 -1.100271 9 1 0 0.327157 2.514204 0.397198 10 1 0 0.051115 -1.041230 1.477972 11 6 0 -1.496366 -0.672165 -0.248928 12 6 0 -1.488061 0.684947 -0.257205 13 1 0 -1.278885 -1.251221 -1.157379 14 1 0 -1.973378 -1.235774 0.565830 15 1 0 -1.960680 1.264840 0.548746 16 1 0 -1.262159 1.248795 -1.173179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358963 0.000000 3 C 2.432509 2.860128 0.000000 4 C 1.422723 2.432117 1.359110 0.000000 5 H 1.102309 2.138157 3.393031 2.160282 0.000000 6 H 2.159733 1.099899 2.673145 2.759983 3.121193 7 H 3.427232 3.948748 1.098594 2.142132 4.283884 8 H 2.160143 3.392330 2.138208 1.102317 2.425930 9 H 2.142160 1.098693 3.949514 3.427306 2.479247 10 H 2.760724 2.674935 1.099946 2.159748 3.844790 11 C 3.070274 2.953933 2.200196 2.736341 3.900332 12 C 2.734873 2.201972 2.954136 3.066287 3.447420 13 H 3.310255 3.595453 2.393541 2.714636 3.952337 14 H 3.857322 3.589693 2.402304 3.366571 4.803794 15 H 3.362498 2.399147 3.597955 3.857020 4.118205 16 H 2.713185 2.403903 3.589065 3.299476 3.078691 6 7 8 9 10 6 H 0.000000 7 H 3.724170 0.000000 8 H 3.844169 2.479094 0.000000 9 H 1.851353 5.030765 4.283628 0.000000 10 H 2.077068 1.851751 3.121003 3.726309 0.000000 11 C 2.882194 2.652617 3.449004 3.727689 2.347997 12 C 2.348585 3.723551 3.892591 2.658842 2.891296 13 H 3.735723 2.545980 3.080501 4.378870 2.959404 14 H 3.179262 2.616272 4.125709 4.402639 2.228996 15 H 2.231601 4.409042 4.799706 2.611144 3.198240 16 H 2.968086 4.365194 3.934032 2.567736 3.741324 11 12 13 14 15 11 C 0.000000 12 C 1.357163 0.000000 13 H 1.099039 2.145417 0.000000 14 H 1.099557 2.145248 1.857958 0.000000 15 H 2.145661 1.099637 3.115488 2.500705 0.000000 16 H 2.144570 1.099074 2.500121 3.114975 1.858283 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 -1.249840 -0.700676 -0.293287 2 6 0 -0.439630 -1.425620 0.522063 3 6 0 -0.413418 1.434385 0.518508 4 6 0 -1.235689 0.721974 -0.296059 5 1 0 -1.820999 -1.198293 -1.094061 6 1 0 -0.060259 -1.035531 1.477932 7 1 0 -0.288750 2.517932 0.387001 8 1 0 -1.794947 1.227489 -1.100289 9 1 0 -0.339263 -2.512569 0.397180 10 1 0 -0.046026 1.041488 1.477954 11 6 0 1.499652 0.664943 -0.248946 12 6 0 1.484782 -0.692114 -0.257223 13 1 0 1.284974 1.245043 -1.157397 14 1 0 1.979384 1.226237 0.565812 15 1 0 1.954591 -1.274286 0.548728 16 1 0 1.256155 -1.254862 -1.173197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192552 3.7914318 2.4154123 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9533677198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000006 0.000011 0.002418 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107368764363 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0050 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 -0.000170747 0.000069879 0.000078468 2 6 0.018792543 0.007213142 0.007461301 3 6 0.018896900 -0.007240058 0.007336274 4 6 -0.000161654 -0.000198091 0.000133850 5 1 -0.000001549 -0.000011337 0.000007948 6 1 -0.000034542 -0.000018787 0.000012309 7 1 0.000038881 -0.000053951 0.000066750 8 1 -0.000013360 0.000005191 0.000001860 9 1 -0.000105730 -0.000056637 -0.000069144 10 1 -0.000021075 -0.000001084 -0.000015307 11 6 -0.018688293 0.007536391 -0.007496108 12 6 -0.018778743 -0.007326887 -0.007572089 13 1 -0.000018384 0.000047757 -0.000084391 14 1 0.000013959 -0.000047601 0.000036074 15 1 0.000089083 0.000014905 0.000000542 16 1 0.000162712 0.000067167 0.000101663 ------------------------------------------------------------------- Cartesian Forces: Max 0.018896900 RMS 0.006208716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017330707 RMS 0.002662212 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060305 RMS(Int)= 0.00028976 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246035 0.706342 -0.293430 2 6 0 0.431761 1.427193 0.521694 3 6 0 0.421265 -1.432713 0.518786 4 6 0 1.239826 -0.716361 -0.295863 5 1 0 1.814540 1.206882 -1.094271 6 1 0 0.055246 1.035293 1.478029 7 1 0 0.302118 -2.516901 0.387447 8 1 0 1.801852 -1.219062 -1.099929 9 1 0 0.325720 2.513582 0.396634 10 1 0 0.051138 -1.041348 1.477815 11 6 0 -1.496736 -0.671527 -0.249071 12 6 0 -1.487749 0.685587 -0.257006 13 1 0 -1.279538 -1.250485 -1.157652 14 1 0 -1.973736 -1.235273 0.565601 15 1 0 -1.960032 1.265536 0.549100 16 1 0 -1.261651 1.249526 -1.172876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359079 0.000000 3 C 2.432179 2.859926 0.000000 4 C 1.422719 2.432322 1.358990 0.000000 5 H 1.102309 2.138213 3.392731 2.160235 0.000000 6 H 2.159688 1.099966 2.673045 2.760111 3.121103 7 H 3.426932 3.948507 1.098594 2.141997 4.283628 8 H 2.160220 3.392561 2.138201 1.102317 2.425983 9 H 2.142262 1.098693 3.949341 3.427488 2.479283 10 H 2.760346 2.674460 1.099954 2.159752 3.844444 11 C 3.069737 2.952593 2.201758 2.737330 3.899658 12 C 2.734105 2.200198 2.955229 3.067023 3.446429 13 H 3.309769 3.594260 2.395074 2.715726 3.951707 14 H 3.856777 3.588463 2.403581 3.367249 4.803158 15 H 3.361759 2.397407 3.598895 3.857586 4.117221 16 H 2.712373 2.402244 3.590032 3.300190 3.077491 6 7 8 9 10 6 H 0.000000 7 H 3.724030 0.000000 8 H 3.844296 2.479087 0.000000 9 H 1.851461 5.030547 4.283841 0.000000 10 H 2.076646 1.851796 3.121113 3.725839 0.000000 11 C 2.881798 2.654513 3.450281 3.726017 2.348365 12 C 2.348079 3.724899 3.893543 2.656592 2.891381 13 H 3.735404 2.548093 3.082091 4.377311 2.959751 14 H 3.178799 2.617980 4.126659 4.401132 2.229317 15 H 2.230979 4.410248 4.800447 2.608741 3.198286 16 H 2.967728 4.366458 3.935009 2.565335 3.741348 11 12 13 14 15 11 C 0.000000 12 C 1.357167 0.000000 13 H 1.099039 2.145434 0.000000 14 H 1.099559 2.145360 1.857887 0.000000 15 H 2.145678 1.099637 3.115515 2.500901 0.000000 16 H 2.144557 1.099074 2.500121 3.115059 1.858277 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 -1.242485 -0.712514 -0.293442 2 6 0 -0.424659 -1.429333 0.521682 3 6 0 -0.428293 1.430590 0.518773 4 6 0 -1.243305 0.710203 -0.295875 5 1 0 -1.808510 -1.215857 -1.094283 6 1 0 -0.050085 -1.035578 1.478017 7 1 0 -0.314505 2.515353 0.387435 8 1 0 -1.807808 1.210120 -1.099941 9 1 0 -0.313252 -2.515185 0.396621 10 1 0 -0.056237 1.041059 1.477803 11 6 0 1.493445 0.678889 -0.249083 12 6 0 1.491163 -0.678252 -0.257018 13 1 0 1.273390 1.256767 -1.157664 14 1 0 1.967653 1.244985 0.565589 15 1 0 1.966306 -1.255861 0.549088 16 1 0 1.267854 -1.243302 -1.172888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196398 3.7913610 2.4154462 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9543777142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000012 0.000000 -0.004883 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107376746225 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0050 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 -0.000134250 0.000148269 0.000088174 2 6 0.018993100 0.007159978 0.007512533 3 6 0.018679571 -0.007311115 0.007340393 4 6 -0.000185431 -0.000087610 0.000089456 5 1 -0.000010163 -0.000006502 0.000003094 6 1 -0.000027138 0.000004261 -0.000004586 7 1 0.000027657 -0.000050122 0.000077889 8 1 -0.000005608 0.000010272 0.000011456 9 1 -0.000098063 -0.000054068 -0.000068490 10 1 -0.000015495 -0.000013673 -0.000031915 11 6 -0.018597521 0.007472446 -0.007454809 12 6 -0.018841022 -0.007365061 -0.007604067 13 1 0.000019211 0.000050544 -0.000056933 14 1 0.000043793 -0.000033015 0.000035868 15 1 0.000034083 0.000010793 -0.000001015 16 1 0.000117276 0.000064604 0.000062952 ------------------------------------------------------------------- Cartesian Forces: Max 0.018993100 RMS 0.006206837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017482324 RMS 0.002663900 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00632 0.01664 0.02191 0.02457 0.02459 Eigenvalues --- 0.02591 0.02723 0.03139 0.03495 0.04131 Eigenvalues --- 0.04783 0.05147 0.05705 0.06244 0.06370 Eigenvalues --- 0.06764 0.07830 0.08527 0.10024 0.10143 Eigenvalues --- 0.10921 0.12013 0.14624 0.15208 0.15669 Eigenvalues --- 0.15837 0.17640 0.18680 0.28929 0.29822 Eigenvalues --- 0.32206 0.33428 0.33429 0.33730 0.33789 Eigenvalues --- 0.33795 0.33828 0.33840 0.39221 0.48172 Eigenvalues --- 0.50103 0.54697 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.56401 0.51451 -0.25816 0.22510 -0.20169 A17 D20 D47 D42 D24 1 0.17874 0.16292 -0.16054 0.14731 0.09809 RFO step: Lambda0=2.016718627D-02 Lambda=-2.84248254D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.03153237 RMS(Int)= 0.00147567 Iteration 2 RMS(Cart)= 0.00105412 RMS(Int)= 0.00078949 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00078949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56812 0.00047 0.00000 0.03055 0.03040 2.59852 R2 2.68842 0.00116 0.00000 -0.02022 -0.02052 2.66790 R3 2.08306 -0.00001 0.00000 0.00154 0.00154 2.08460 R4 2.07868 -0.00094 0.00000 0.00054 0.00221 2.08089 R5 2.07623 -0.00003 0.00000 0.00152 0.00152 2.07775 R6 4.15740 0.01747 0.00000 -0.19835 -0.19780 3.95960 R7 2.56815 0.00071 0.00000 0.03043 0.03027 2.59842 R8 2.07604 0.00005 0.00000 0.00243 0.00243 2.07847 R9 2.07863 -0.00025 0.00000 -0.00023 0.00075 2.07938 R10 4.15740 0.01586 0.00000 -0.17744 -0.17715 3.98025 R11 2.08308 -0.00001 0.00000 0.00139 0.00139 2.08447 R12 4.43729 0.00357 0.00000 0.02202 0.02079 4.45807 R13 4.43697 0.00388 0.00000 -0.00464 -0.00540 4.43157 R14 4.21227 0.00196 0.00000 0.05229 0.05260 4.26487 R15 2.56481 -0.00117 0.00000 0.02528 0.02557 2.59038 R16 2.07688 0.00004 0.00000 0.00108 0.00108 2.07796 R17 2.07801 -0.00128 0.00000 0.00150 0.00129 2.07930 R18 2.07801 -0.00001 0.00000 0.00377 0.00377 2.08178 R19 2.07695 0.00000 0.00000 0.00224 0.00224 2.07919 A1 2.12791 -0.00006 0.00000 -0.00076 -0.00124 2.12667 A2 2.09893 0.00002 0.00000 -0.00271 -0.00267 2.09626 A3 2.04329 0.00012 0.00000 -0.00099 -0.00095 2.04233 A4 2.13841 0.00091 0.00000 -0.00948 -0.01214 2.12626 A5 2.11066 0.00003 0.00000 -0.00857 -0.00964 2.10102 A6 1.70211 0.00348 0.00000 -0.00080 -0.00113 1.70098 A7 2.00226 -0.00025 0.00000 -0.01161 -0.01485 1.98742 A8 1.78154 -0.00042 0.00000 0.01168 0.01178 1.79332 A9 2.11053 -0.00019 0.00000 -0.00578 -0.00662 2.10391 A10 2.13846 0.00041 0.00000 -0.00735 -0.00936 2.12910 A11 1.70436 0.00331 0.00000 0.00216 0.00195 1.70631 A12 2.00295 0.00017 0.00000 -0.01113 -0.01318 1.98977 A13 1.77700 0.00012 0.00000 0.01202 0.01236 1.78937 A14 2.12803 0.00024 0.00000 -0.00257 -0.00308 2.12495 A15 2.04317 -0.00002 0.00000 -0.00055 -0.00054 2.04263 A16 2.09892 -0.00013 0.00000 -0.00194 -0.00194 2.09699 A17 1.48753 0.00519 0.00000 -0.06806 -0.06779 1.41974 A18 1.92004 -0.00054 0.00000 0.00891 0.00930 1.92934 A19 1.50462 0.00081 0.00000 0.02600 0.02646 1.53108 A20 1.51320 -0.00103 0.00000 0.03837 0.03814 1.55134 A21 1.72893 0.00040 0.00000 0.00911 0.01000 1.73893 A22 1.97655 -0.00007 0.00000 0.02822 0.02723 2.00378 A23 2.11845 -0.00081 0.00000 0.00388 0.00280 2.12125 A24 2.11728 0.00128 0.00000 -0.02027 -0.02112 2.09616 A25 2.01335 -0.00027 0.00000 -0.00391 -0.00515 2.00820 A26 1.91856 -0.00151 0.00000 0.01862 0.01875 1.93731 A27 1.50828 0.00029 0.00000 0.02430 0.02389 1.53218 A28 1.51319 0.00097 0.00000 0.02444 0.02522 1.53841 A29 1.72030 -0.00010 0.00000 0.01509 0.01613 1.73644 A30 1.22605 0.00035 0.00000 0.01777 0.01857 1.24462 A31 1.98678 -0.00016 0.00000 0.02617 0.02474 2.01152 A32 2.11784 0.00080 0.00000 -0.01786 -0.01855 2.09929 A33 2.11694 -0.00066 0.00000 0.00241 0.00119 2.11814 A34 2.01376 -0.00005 0.00000 -0.00357 -0.00440 2.00936 D1 0.46232 -0.00332 0.00000 0.13134 0.13132 0.59364 D2 -2.96203 -0.00036 0.00000 0.00076 0.00109 -2.96094 D3 -1.06009 0.00149 0.00000 0.01145 0.01128 -1.04881 D4 -2.85732 -0.00276 0.00000 0.10111 0.10106 -2.75626 D5 0.00151 0.00019 0.00000 -0.02948 -0.02917 -0.02766 D6 1.90345 0.00205 0.00000 -0.01878 -0.01898 1.88448 D7 -0.00251 -0.00004 0.00000 0.00690 0.00690 0.00439 D8 2.96638 0.00055 0.00000 -0.02637 -0.02639 2.93999 D9 -2.97145 -0.00056 0.00000 0.03639 0.03644 -2.93501 D10 -0.00256 0.00003 0.00000 0.00312 0.00315 0.00059 D11 0.91595 -0.00167 0.00000 -0.00064 0.00002 0.91597 D12 3.04733 -0.00094 0.00000 -0.00753 -0.00705 3.04027 D13 -1.21638 -0.00110 0.00000 -0.01578 -0.01519 -1.23157 D14 3.07928 -0.00056 0.00000 -0.00651 -0.00708 3.07220 D15 -1.07253 0.00018 0.00000 -0.01340 -0.01415 -1.08668 D16 0.94695 0.00001 0.00000 -0.02166 -0.02229 0.92466 D17 2.95769 0.00100 0.00000 -0.00920 -0.00922 2.94847 D18 -0.00580 0.00038 0.00000 0.02498 0.02496 0.01916 D19 -0.46389 0.00273 0.00000 -0.11764 -0.11764 -0.58152 D20 2.85581 0.00211 0.00000 -0.08346 -0.08346 2.77235 D21 1.05977 -0.00132 0.00000 -0.02328 -0.02324 1.03654 D22 -1.90371 -0.00194 0.00000 0.01090 0.01094 -1.89277 D23 2.05643 -0.00015 0.00000 0.04654 0.04660 2.10303 D24 -1.34928 0.00143 0.00000 -0.05501 -0.05438 -1.40366 D25 -0.89834 0.00145 0.00000 0.00875 0.00839 -0.88995 D26 1.23250 0.00081 0.00000 0.02434 0.02372 1.25622 D27 -3.03127 0.00057 0.00000 0.01403 0.01381 -3.01746 D28 -3.06094 0.00048 0.00000 0.01053 0.01098 -3.04996 D29 -0.93010 -0.00015 0.00000 0.02612 0.02631 -0.90379 D30 1.08932 -0.00039 0.00000 0.01580 0.01640 1.10572 D31 2.15890 0.00018 0.00000 0.02743 0.02761 2.18651 D32 -0.01036 0.00027 0.00000 -0.00453 -0.00486 -0.01522 D33 -0.46736 0.00087 0.00000 -0.00893 -0.00734 -0.47471 D34 -1.72462 0.00055 0.00000 -0.03938 -0.03856 -1.76319 D35 1.70966 0.00018 0.00000 0.03974 0.04047 1.75012 D36 0.45046 -0.00026 0.00000 0.00249 0.00100 0.45145 D37 -0.00655 0.00034 0.00000 -0.00191 -0.00149 -0.00803 D38 -1.26381 0.00002 0.00000 -0.03236 -0.03270 -1.29651 D39 2.17047 -0.00035 0.00000 0.04676 0.04632 2.21680 D40 -1.72129 -0.00001 0.00000 -0.04489 -0.04596 -1.76725 D41 -2.17830 0.00059 0.00000 -0.04929 -0.04844 -2.22674 D42 2.84763 0.00027 0.00000 -0.07974 -0.07966 2.76797 D43 -0.00127 -0.00011 0.00000 -0.00062 -0.00063 -0.00190 D44 1.71081 -0.00081 0.00000 0.04038 0.03921 1.75002 D45 1.25381 -0.00020 0.00000 0.03598 0.03673 1.29054 D46 -0.00345 -0.00052 0.00000 0.00553 0.00551 0.00206 D47 -2.85235 -0.00090 0.00000 0.08465 0.08454 -2.76782 Item Value Threshold Converged? Maximum Force 0.017468 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.116826 0.001800 NO RMS Displacement 0.031472 0.001200 NO Predicted change in Energy= 7.830154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225603 0.701559 -0.294085 2 6 0 0.381781 1.426850 0.513845 3 6 0 0.377177 -1.434119 0.509622 4 6 0 1.225508 -0.710231 -0.294749 5 1 0 1.784719 1.203000 -1.102061 6 1 0 0.091589 1.074057 1.515784 7 1 0 0.262050 -2.518705 0.367670 8 1 0 1.784911 -1.211252 -1.102691 9 1 0 0.278517 2.512945 0.377364 10 1 0 0.072675 -1.078152 1.505290 11 6 0 -1.440161 -0.679731 -0.241710 12 6 0 -1.425287 0.690932 -0.249918 13 1 0 -1.253711 -1.262447 -1.155394 14 1 0 -1.970008 -1.221089 0.556350 15 1 0 -1.941153 1.256789 0.542089 16 1 0 -1.224151 1.255865 -1.172398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375076 0.000000 3 C 2.434521 2.860975 0.000000 4 C 1.411791 2.435737 1.375024 0.000000 5 H 1.103122 2.151627 3.396040 2.150563 0.000000 6 H 2.168033 1.101161 2.717511 2.783430 3.120325 7 H 3.425852 3.950077 1.099879 2.153515 4.281322 8 H 2.150701 3.397285 2.151961 1.103053 2.414252 9 H 2.151496 1.099497 3.950511 3.425988 2.484613 10 H 2.781073 2.711742 1.100358 2.168992 3.864327 11 C 3.002832 2.885830 2.106256 2.666370 3.832066 12 C 2.651279 2.095329 2.888186 2.998663 3.360431 13 H 3.278135 3.562795 2.336995 2.681823 3.913224 14 H 3.825146 3.541793 2.357296 3.346142 4.767023 15 H 3.322019 2.329321 3.551998 3.820629 4.072867 16 H 2.660823 2.334881 3.553794 3.261385 3.010156 6 7 8 9 10 6 H 0.000000 7 H 3.775601 0.000000 8 H 3.866056 2.488072 0.000000 9 H 1.844273 5.031687 4.281289 0.000000 10 H 2.152317 1.845328 3.122664 3.769691 0.000000 11 C 2.917329 2.578893 3.380072 3.678354 2.345083 12 C 2.359109 3.678355 3.827649 2.572190 2.907628 13 H 3.795296 2.489064 3.039510 4.353235 2.978674 14 H 3.230849 2.588724 4.105110 4.362443 2.256872 15 H 2.261307 4.374801 4.762361 2.555776 3.230357 16 H 2.998424 4.339123 3.891783 2.498004 3.781455 11 12 13 14 15 11 C 0.000000 12 C 1.370768 0.000000 13 H 1.099609 2.159865 0.000000 14 H 1.100321 2.145370 1.856034 0.000000 15 H 2.148359 1.101629 3.114575 2.478087 0.000000 16 H 2.158558 1.100261 2.518543 3.111297 1.858375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219586 -0.719626 -0.280041 2 6 0 -0.356239 -1.432616 0.518150 3 6 0 -0.393102 1.428119 0.514320 4 6 0 -1.239937 0.692018 -0.280486 5 1 0 -1.780518 -1.229116 -1.081698 6 1 0 -0.059833 -1.075650 1.516787 7 1 0 -0.295306 2.514257 0.371239 8 1 0 -1.815667 1.184880 -1.081951 9 1 0 -0.238818 -2.517104 0.380338 10 1 0 -0.072199 1.076607 1.506413 11 6 0 1.426324 0.700114 -0.257702 12 6 0 1.431202 -0.670621 -0.265953 13 1 0 1.221101 1.280061 -1.169121 14 1 0 1.957301 1.249093 0.534379 15 1 0 1.964160 -1.228943 0.520061 16 1 0 1.227811 -1.238415 -1.186180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3154040 3.9922831 2.4919733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6302171338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000029 -0.006962 -0.005026 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113308957573 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004018181 -0.012789184 -0.002712026 2 6 0.006037645 0.001653783 0.005705917 3 6 0.004565067 -0.001774986 0.004680012 4 6 0.002719849 0.012418031 -0.002560035 5 1 0.000043210 0.000622674 0.001382990 6 1 0.000689995 -0.001170927 0.000141638 7 1 0.000492810 0.000400606 -0.000714215 8 1 0.000126517 -0.000668445 0.001487770 9 1 0.000018166 -0.000004669 -0.000947729 10 1 0.001414226 0.000990530 0.000901249 11 6 -0.004092862 -0.009350312 -0.000970383 12 6 -0.004122335 0.010312011 -0.000687000 13 1 -0.003028981 0.001583174 -0.002064318 14 1 -0.002427050 -0.000022778 -0.000495309 15 1 -0.003120778 -0.000660980 -0.001364483 16 1 -0.003333661 -0.001538529 -0.001784080 ------------------------------------------------------------------- Cartesian Forces: Max 0.012789184 RMS 0.003992226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011045744 RMS 0.002290675 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04239 0.01720 0.02197 0.02460 0.02532 Eigenvalues --- 0.02608 0.02812 0.03235 0.03505 0.04284 Eigenvalues --- 0.04846 0.05208 0.05696 0.06295 0.06446 Eigenvalues --- 0.06634 0.07799 0.08407 0.10148 0.10229 Eigenvalues --- 0.11004 0.12042 0.14440 0.15223 0.15556 Eigenvalues --- 0.15770 0.17753 0.18676 0.28531 0.29363 Eigenvalues --- 0.32182 0.33426 0.33428 0.33730 0.33788 Eigenvalues --- 0.33795 0.33828 0.33840 0.38537 0.48107 Eigenvalues --- 0.50014 0.54475 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.53117 0.49436 -0.24924 0.21736 -0.20974 D20 D47 A17 D42 D23 1 0.18090 -0.17414 0.16712 0.16539 -0.12289 RFO step: Lambda0=5.705755328D-04 Lambda=-2.75070856D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02404552 RMS(Int)= 0.00037226 Iteration 2 RMS(Cart)= 0.00029425 RMS(Int)= 0.00020953 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59852 0.00343 0.00000 0.00961 0.00961 2.60813 R2 2.66790 -0.01105 0.00000 -0.03986 -0.03987 2.62803 R3 2.08460 -0.00071 0.00000 -0.00280 -0.00280 2.08180 R4 2.08089 -0.00056 0.00000 -0.00103 -0.00105 2.07984 R5 2.07775 0.00011 0.00000 0.00055 0.00055 2.07830 R6 3.95960 0.00887 0.00000 0.00108 0.00114 3.96074 R7 2.59842 0.00319 0.00000 0.00729 0.00728 2.60570 R8 2.07847 -0.00035 0.00000 -0.00131 -0.00131 2.07716 R9 2.07938 -0.00009 0.00000 -0.00185 -0.00184 2.07753 R10 3.98025 0.00774 0.00000 -0.00631 -0.00638 3.97387 R11 2.08447 -0.00072 0.00000 -0.00284 -0.00284 2.08163 R12 4.45807 0.00113 0.00000 0.02457 0.02455 4.48262 R13 4.43157 0.00107 0.00000 0.02189 0.02190 4.45347 R14 4.26487 0.00219 0.00000 0.07046 0.07044 4.33531 R15 2.59038 0.00747 0.00000 0.02252 0.02252 2.61290 R16 2.07796 0.00036 0.00000 0.00156 0.00156 2.07952 R17 2.07930 -0.00079 0.00000 0.00283 0.00292 2.08222 R18 2.08178 0.00014 0.00000 0.00072 0.00072 2.08250 R19 2.07919 0.00010 0.00000 0.00044 0.00044 2.07964 A1 2.12667 -0.00089 0.00000 -0.00728 -0.00735 2.11932 A2 2.09626 -0.00052 0.00000 -0.00401 -0.00398 2.09229 A3 2.04233 0.00153 0.00000 0.01247 0.01250 2.05483 A4 2.12626 0.00037 0.00000 -0.00438 -0.00483 2.12144 A5 2.10102 -0.00085 0.00000 -0.01331 -0.01355 2.08748 A6 1.70098 0.00529 0.00000 0.03282 0.03293 1.73390 A7 1.98742 0.00044 0.00000 0.00100 0.00061 1.98802 A8 1.79332 -0.00203 0.00000 -0.00407 -0.00391 1.78941 A9 2.10391 -0.00114 0.00000 -0.01469 -0.01509 2.08881 A10 2.12910 0.00003 0.00000 -0.00687 -0.00756 2.12154 A11 1.70631 0.00461 0.00000 0.03277 0.03293 1.73924 A12 1.98977 0.00077 0.00000 0.00300 0.00261 1.99237 A13 1.78937 -0.00088 0.00000 0.00182 0.00189 1.79125 A14 2.12495 0.00009 0.00000 -0.00587 -0.00597 2.11897 A15 2.04263 0.00112 0.00000 0.01275 0.01278 2.05541 A16 2.09699 -0.00099 0.00000 -0.00450 -0.00450 2.09249 A17 1.41974 0.00297 0.00000 -0.00994 -0.01000 1.40973 A18 1.92934 -0.00222 0.00000 -0.00929 -0.00933 1.92001 A19 1.53108 0.00257 0.00000 0.03300 0.03311 1.56420 A20 1.55134 0.00069 0.00000 0.02512 0.02520 1.57653 A21 1.73893 -0.00157 0.00000 -0.00571 -0.00565 1.73328 A22 2.00378 0.00238 0.00000 0.02945 0.02951 2.03329 A23 2.12125 -0.00146 0.00000 -0.00997 -0.01020 2.11105 A24 2.09616 0.00066 0.00000 -0.00563 -0.00577 2.09039 A25 2.00820 0.00053 0.00000 -0.00129 -0.00219 2.00600 A26 1.93731 -0.00389 0.00000 -0.01245 -0.01253 1.92479 A27 1.53218 0.00245 0.00000 0.02879 0.02894 1.56111 A28 1.53841 0.00302 0.00000 0.03432 0.03446 1.57287 A29 1.73644 -0.00280 0.00000 -0.00701 -0.00692 1.72952 A30 1.24462 0.00213 0.00000 0.02605 0.02601 1.27063 A31 2.01152 0.00266 0.00000 0.02986 0.02991 2.04143 A32 2.09929 0.00025 0.00000 -0.00829 -0.00851 2.09077 A33 2.11814 -0.00117 0.00000 -0.00737 -0.00759 2.11055 A34 2.00936 0.00051 0.00000 -0.00166 -0.00260 2.00676 D1 0.59364 -0.00091 0.00000 0.04581 0.04578 0.63943 D2 -2.96094 -0.00094 0.00000 -0.00205 -0.00191 -2.96285 D3 -1.04881 -0.00016 0.00000 0.01034 0.01037 -1.03844 D4 -2.75626 0.00001 0.00000 0.05407 0.05401 -2.70225 D5 -0.02766 -0.00002 0.00000 0.00620 0.00631 -0.02135 D6 1.88448 0.00076 0.00000 0.01860 0.01859 1.90307 D7 0.00439 -0.00031 0.00000 -0.00207 -0.00205 0.00234 D8 2.93999 0.00078 0.00000 0.01050 0.01055 2.95053 D9 -2.93501 -0.00098 0.00000 -0.00830 -0.00829 -2.94330 D10 0.00059 0.00011 0.00000 0.00427 0.00430 0.00489 D11 0.91597 -0.00109 0.00000 -0.00664 -0.00661 0.90936 D12 3.04027 -0.00052 0.00000 -0.00575 -0.00605 3.03423 D13 -1.23157 -0.00032 0.00000 -0.01096 -0.01062 -1.24219 D14 3.07220 -0.00073 0.00000 -0.01037 -0.01039 3.06182 D15 -1.08668 -0.00016 0.00000 -0.00948 -0.00983 -1.09651 D16 0.92466 0.00004 0.00000 -0.01469 -0.01440 0.91026 D17 2.94847 0.00187 0.00000 0.01198 0.01168 2.96015 D18 0.01916 0.00050 0.00000 -0.00295 -0.00316 0.01600 D19 -0.58152 0.00096 0.00000 -0.04473 -0.04462 -0.62615 D20 2.77235 -0.00041 0.00000 -0.05967 -0.05946 2.71289 D21 1.03654 0.00022 0.00000 -0.00713 -0.00713 1.02940 D22 -1.89277 -0.00114 0.00000 -0.02207 -0.02198 -1.91475 D23 2.10303 0.00290 0.00000 0.04218 0.04202 2.14504 D24 -1.40366 0.00167 0.00000 -0.01462 -0.01492 -1.41858 D25 -0.88995 0.00095 0.00000 0.00642 0.00634 -0.88361 D26 1.25622 0.00001 0.00000 0.00767 0.00737 1.26358 D27 -3.01746 0.00040 0.00000 0.00372 0.00384 -3.01362 D28 -3.04996 0.00079 0.00000 0.00985 0.00979 -3.04017 D29 -0.90379 -0.00015 0.00000 0.01109 0.01081 -0.89298 D30 1.10572 0.00024 0.00000 0.00715 0.00728 1.11300 D31 2.18651 0.00054 0.00000 0.01136 0.01166 2.19816 D32 -0.01522 0.00035 0.00000 0.00007 0.00007 -0.01516 D33 -0.47471 0.00061 0.00000 0.00236 0.00231 -0.47240 D34 -1.76319 -0.00028 0.00000 -0.02384 -0.02380 -1.78699 D35 1.75012 0.00091 0.00000 0.03148 0.03141 1.78153 D36 0.45145 0.00016 0.00000 -0.00256 -0.00256 0.44889 D37 -0.00803 0.00042 0.00000 -0.00027 -0.00031 -0.00835 D38 -1.29651 -0.00048 0.00000 -0.02647 -0.02643 -1.32294 D39 2.21680 0.00071 0.00000 0.02885 0.02878 2.24558 D40 -1.76725 -0.00066 0.00000 -0.03058 -0.03049 -1.79774 D41 -2.22674 -0.00040 0.00000 -0.02828 -0.02825 -2.25498 D42 2.76797 -0.00130 0.00000 -0.05449 -0.05437 2.71361 D43 -0.00190 -0.00010 0.00000 0.00084 0.00085 -0.00106 D44 1.75002 0.00007 0.00000 0.02270 0.02265 1.77267 D45 1.29054 0.00033 0.00000 0.02499 0.02490 1.31543 D46 0.00206 -0.00057 0.00000 -0.00121 -0.00122 0.00084 D47 -2.76782 0.00062 0.00000 0.05411 0.05399 -2.71382 Item Value Threshold Converged? Maximum Force 0.011046 0.000450 NO RMS Force 0.002291 0.000300 NO Maximum Displacement 0.101779 0.001800 NO RMS Displacement 0.024053 0.001200 NO Predicted change in Energy=-1.125282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249292 0.690261 -0.292567 2 6 0 0.382789 1.410869 0.504141 3 6 0 0.375414 -1.418044 0.498228 4 6 0 1.246274 -0.700428 -0.294194 5 1 0 1.827087 1.202577 -1.078250 6 1 0 0.108814 1.068349 1.513569 7 1 0 0.275354 -2.502968 0.352834 8 1 0 1.825458 -1.213943 -1.077942 9 1 0 0.290216 2.497470 0.361804 10 1 0 0.091304 -1.070550 1.501807 11 6 0 -1.454083 -0.685131 -0.235183 12 6 0 -1.440474 0.697460 -0.243990 13 1 0 -1.303797 -1.258570 -1.162294 14 1 0 -1.995338 -1.221883 0.560461 15 1 0 -1.970241 1.255285 0.545064 16 1 0 -1.278010 1.255517 -1.178479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380162 0.000000 3 C 2.415361 2.828928 0.000000 4 C 1.390693 2.416716 1.378877 0.000000 5 H 1.101641 2.152520 3.385305 2.138578 0.000000 6 H 2.169278 1.100603 2.698915 2.773156 3.112557 7 H 3.400266 3.918233 1.099187 2.147203 4.264615 8 H 2.138872 3.387317 2.151417 1.101550 2.416521 9 H 2.148031 1.099788 3.918816 3.401608 2.472343 10 H 2.767882 2.690305 1.099383 2.167157 3.851850 11 C 3.033683 2.883386 2.102882 2.701045 3.878181 12 C 2.690214 2.095934 2.885081 3.029064 3.409998 13 H 3.327556 3.570361 2.366963 2.750997 3.983308 14 H 3.861550 3.548244 2.379667 3.392697 4.813970 15 H 3.374355 2.358524 3.556821 3.856830 4.130088 16 H 2.737081 2.369303 3.562735 3.313562 3.107165 6 7 8 9 10 6 H 0.000000 7 H 3.758902 0.000000 8 H 3.856378 2.472151 0.000000 9 H 1.844412 5.000468 4.266665 0.000000 10 H 2.139003 1.845490 3.111745 3.750992 0.000000 11 C 2.928391 2.577062 3.427138 3.678033 2.356673 12 C 2.372101 3.680082 3.874951 2.569496 2.918906 13 H 3.817101 2.517510 3.130710 4.355639 3.013154 14 H 3.252849 2.615402 4.157271 4.369989 2.294146 15 H 2.301177 4.382250 4.810256 2.585784 3.251897 16 H 3.034046 4.345580 3.967348 2.524728 3.803885 11 12 13 14 15 11 C 0.000000 12 C 1.382686 0.000000 13 H 1.100432 2.165183 0.000000 14 H 1.101866 2.153809 1.856734 0.000000 15 H 2.154163 1.102010 3.111058 2.477342 0.000000 16 H 2.164930 1.100496 2.514271 3.110624 1.857359 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 -1.246657 -0.700120 -0.277609 2 6 0 -0.365535 -1.414389 0.508706 3 6 0 -0.379953 1.414499 0.504170 4 6 0 -1.254337 0.690551 -0.278552 5 1 0 -1.829503 -1.216525 -1.056859 6 1 0 -0.082600 -1.070207 1.515092 7 1 0 -0.289907 2.500222 0.358196 8 1 0 -1.846428 1.199936 -1.055320 9 1 0 -0.266264 -2.500186 0.364752 10 1 0 -0.081653 1.068769 1.504236 11 6 0 1.446558 0.695982 -0.250617 12 6 0 1.443466 -0.686670 -0.259981 13 1 0 1.281214 1.268645 -1.175641 14 1 0 1.992794 1.236536 0.539026 15 1 0 1.986546 -1.240744 0.522638 16 1 0 1.274550 -1.245558 -1.192827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3861365 3.9100839 2.4717485 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4493342258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000092 0.000466 0.003566 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111928354816 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003441656 0.000506236 -0.004099340 2 6 -0.003672220 0.003713168 0.003744013 3 6 -0.005075505 -0.003906033 0.003943887 4 6 0.003916314 0.000009978 -0.004617565 5 1 0.000660550 0.001481853 0.000345310 6 1 0.000102330 -0.001342398 0.000188530 7 1 -0.000745645 -0.000341420 -0.000498214 8 1 0.000655911 -0.001455323 0.000210969 9 1 -0.000725592 0.000079707 -0.000635663 10 1 0.000516538 0.001084931 0.001358998 11 6 0.003548315 -0.006782933 0.001459589 12 6 0.003627604 0.007020675 0.002341131 13 1 -0.001882206 0.001748099 -0.000820507 14 1 -0.000865636 0.000672566 -0.000969295 15 1 -0.001651852 -0.000785216 -0.001198562 16 1 -0.001850560 -0.001703889 -0.000753280 ------------------------------------------------------------------- Cartesian Forces: Max 0.007020675 RMS 0.002604155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007262470 RMS 0.001302623 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06264 0.01714 0.02194 0.02359 0.02540 Eigenvalues --- 0.02615 0.02826 0.03492 0.03623 0.04330 Eigenvalues --- 0.04772 0.05295 0.05738 0.06161 0.06579 Eigenvalues --- 0.06618 0.07979 0.08423 0.10122 0.10236 Eigenvalues --- 0.10862 0.11915 0.14454 0.15078 0.15585 Eigenvalues --- 0.15799 0.17699 0.18750 0.28459 0.29316 Eigenvalues --- 0.32165 0.33428 0.33438 0.33731 0.33792 Eigenvalues --- 0.33794 0.33828 0.33841 0.39378 0.48020 Eigenvalues --- 0.50118 0.53763 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D4 D19 1 0.48834 0.46378 -0.23181 -0.21378 0.20987 D47 D42 D20 A17 R7 1 -0.19960 0.19724 0.19635 0.16554 -0.12475 RFO step: Lambda0=3.258200695D-04 Lambda=-5.25698139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01059023 RMS(Int)= 0.00008331 Iteration 2 RMS(Cart)= 0.00005339 RMS(Int)= 0.00005599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60813 0.00621 0.00000 0.00137 0.00138 2.60951 R2 2.62803 0.00489 0.00000 0.02217 0.02218 2.65021 R3 2.08180 0.00079 0.00000 0.00194 0.00194 2.08374 R4 2.07984 0.00067 0.00000 0.00073 0.00086 2.08070 R5 2.07830 0.00022 0.00000 0.00007 0.00007 2.07837 R6 3.96074 -0.00010 0.00000 0.05342 0.05347 4.01421 R7 2.60570 0.00726 0.00000 0.00333 0.00333 2.60903 R8 2.07716 0.00047 0.00000 0.00074 0.00074 2.07791 R9 2.07753 0.00095 0.00000 0.00181 0.00186 2.07939 R10 3.97387 -0.00048 0.00000 0.04675 0.04679 4.02066 R11 2.08163 0.00087 0.00000 0.00219 0.00219 2.08382 R12 4.48262 -0.00044 0.00000 -0.00176 -0.00187 4.48075 R13 4.45347 -0.00007 0.00000 0.01169 0.01165 4.46511 R14 4.33531 0.00027 0.00000 0.01003 0.01004 4.34534 R15 2.61290 0.00408 0.00000 -0.00482 -0.00483 2.60807 R16 2.07952 -0.00048 0.00000 -0.00161 -0.00161 2.07790 R17 2.08222 -0.00063 0.00000 -0.00190 -0.00192 2.08030 R18 2.08250 -0.00046 0.00000 -0.00221 -0.00221 2.08029 R19 2.07964 -0.00050 0.00000 -0.00187 -0.00187 2.07776 A1 2.11932 -0.00089 0.00000 0.00036 0.00035 2.11967 A2 2.09229 -0.00072 0.00000 -0.00377 -0.00383 2.08845 A3 2.05483 0.00159 0.00000 0.00623 0.00619 2.06101 A4 2.12144 -0.00085 0.00000 0.00013 -0.00008 2.12135 A5 2.08748 -0.00019 0.00000 0.00565 0.00557 2.09305 A6 1.73390 0.00040 0.00000 0.00052 0.00049 1.73439 A7 1.98802 0.00114 0.00000 0.00795 0.00769 1.99572 A8 1.78941 -0.00028 0.00000 -0.00609 -0.00610 1.78332 A9 2.08881 -0.00011 0.00000 0.00453 0.00448 2.09330 A10 2.12154 -0.00056 0.00000 -0.00044 -0.00055 2.12099 A11 1.73924 0.00013 0.00000 -0.00085 -0.00087 1.73837 A12 1.99237 0.00070 0.00000 0.00532 0.00519 1.99757 A13 1.79125 -0.00016 0.00000 -0.00568 -0.00566 1.78560 A14 2.11897 -0.00084 0.00000 0.00071 0.00070 2.11967 A15 2.05541 0.00148 0.00000 0.00567 0.00562 2.06103 A16 2.09249 -0.00065 0.00000 -0.00356 -0.00362 2.08887 A17 1.40973 -0.00048 0.00000 0.01238 0.01239 1.42212 A18 1.92001 0.00072 0.00000 0.00099 0.00099 1.92101 A19 1.56420 0.00062 0.00000 0.00116 0.00119 1.56539 A20 1.57653 0.00017 0.00000 -0.00358 -0.00360 1.57293 A21 1.73328 0.00008 0.00000 -0.00078 -0.00075 1.73253 A22 2.03329 0.00103 0.00000 0.00147 0.00142 2.03471 A23 2.11105 -0.00067 0.00000 -0.00561 -0.00563 2.10543 A24 2.09039 -0.00072 0.00000 0.00312 0.00312 2.09351 A25 2.00600 0.00084 0.00000 0.00329 0.00330 2.00930 A26 1.92479 0.00041 0.00000 -0.00169 -0.00170 1.92309 A27 1.56111 0.00056 0.00000 0.00056 0.00051 1.56162 A28 1.57287 0.00063 0.00000 0.00028 0.00034 1.57321 A29 1.72952 -0.00035 0.00000 -0.00296 -0.00293 1.72659 A30 1.27063 0.00081 0.00000 0.00265 0.00270 1.27333 A31 2.04143 0.00106 0.00000 0.00182 0.00172 2.04315 A32 2.09077 -0.00069 0.00000 0.00312 0.00314 2.09391 A33 2.11055 -0.00061 0.00000 -0.00537 -0.00540 2.10515 A34 2.00676 0.00071 0.00000 0.00290 0.00291 2.00967 D1 0.63943 0.00014 0.00000 -0.03005 -0.03002 0.60941 D2 -2.96285 0.00067 0.00000 0.00662 0.00665 -2.95621 D3 -1.03844 0.00052 0.00000 0.00176 0.00171 -1.03673 D4 -2.70225 0.00020 0.00000 -0.01270 -0.01269 -2.71494 D5 -0.02135 0.00073 0.00000 0.02397 0.02398 0.00263 D6 1.90307 0.00058 0.00000 0.01911 0.01905 1.92211 D7 0.00234 -0.00010 0.00000 -0.00217 -0.00217 0.00017 D8 2.95053 -0.00024 0.00000 0.01399 0.01405 2.96459 D9 -2.94330 0.00009 0.00000 -0.01808 -0.01814 -2.96144 D10 0.00489 -0.00005 0.00000 -0.00192 -0.00192 0.00298 D11 0.90936 0.00061 0.00000 -0.00212 -0.00207 0.90729 D12 3.03423 0.00020 0.00000 0.00115 0.00119 3.03542 D13 -1.24219 0.00089 0.00000 0.00405 0.00409 -1.23810 D14 3.06182 0.00045 0.00000 0.00209 0.00204 3.06385 D15 -1.09651 0.00004 0.00000 0.00536 0.00530 -1.09121 D16 0.91026 0.00074 0.00000 0.00826 0.00820 0.91846 D17 2.96015 -0.00056 0.00000 -0.00331 -0.00331 2.95685 D18 0.01600 -0.00066 0.00000 -0.02082 -0.02080 -0.00480 D19 -0.62615 -0.00033 0.00000 0.02266 0.02265 -0.60350 D20 2.71289 -0.00043 0.00000 0.00515 0.00515 2.71804 D21 1.02940 -0.00042 0.00000 0.00238 0.00240 1.03180 D22 -1.91475 -0.00051 0.00000 -0.01513 -0.01509 -1.92984 D23 2.14504 0.00014 0.00000 -0.01103 -0.01098 2.13406 D24 -1.41858 0.00019 0.00000 0.01353 0.01358 -1.40500 D25 -0.88361 -0.00053 0.00000 -0.00141 -0.00142 -0.88503 D26 1.26358 -0.00083 0.00000 -0.00679 -0.00681 1.25677 D27 -3.01362 0.00002 0.00000 -0.00348 -0.00349 -3.01711 D28 -3.04017 -0.00040 0.00000 -0.00399 -0.00396 -3.04413 D29 -0.89298 -0.00070 0.00000 -0.00937 -0.00935 -0.90232 D30 1.11300 0.00014 0.00000 -0.00606 -0.00603 1.10697 D31 2.19816 -0.00053 0.00000 -0.00805 -0.00805 2.19011 D32 -0.01516 0.00010 0.00000 0.00221 0.00218 -0.01298 D33 -0.47240 0.00020 0.00000 0.00255 0.00265 -0.46974 D34 -1.78699 -0.00053 0.00000 0.00109 0.00111 -1.78588 D35 1.78153 0.00089 0.00000 -0.00138 -0.00135 1.78018 D36 0.44889 0.00016 0.00000 0.00028 0.00019 0.44908 D37 -0.00835 0.00025 0.00000 0.00062 0.00066 -0.00768 D38 -1.32294 -0.00048 0.00000 -0.00085 -0.00088 -1.32382 D39 2.24558 0.00094 0.00000 -0.00332 -0.00334 2.24224 D40 -1.79774 -0.00084 0.00000 0.00287 0.00280 -1.79494 D41 -2.25498 -0.00075 0.00000 0.00321 0.00328 -2.25171 D42 2.71361 -0.00148 0.00000 0.00174 0.00174 2.71534 D43 -0.00106 -0.00006 0.00000 -0.00073 -0.00072 -0.00178 D44 1.77267 0.00044 0.00000 -0.00007 -0.00013 1.77254 D45 1.31543 0.00053 0.00000 0.00027 0.00034 1.31578 D46 0.00084 -0.00020 0.00000 -0.00120 -0.00120 -0.00036 D47 -2.71382 0.00122 0.00000 -0.00367 -0.00366 -2.71748 Item Value Threshold Converged? Maximum Force 0.007262 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.035074 0.001800 NO RMS Displacement 0.010596 0.001200 NO Predicted change in Energy=-1.008194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259075 0.696231 -0.295593 2 6 0 0.396417 1.418454 0.505079 3 6 0 0.386388 -1.424718 0.500234 4 6 0 1.254118 -0.706188 -0.297840 5 1 0 1.845647 1.214560 -1.072213 6 1 0 0.103923 1.061997 1.504937 7 1 0 0.278866 -2.509481 0.355987 8 1 0 1.839350 -1.226208 -1.074404 9 1 0 0.296256 2.504543 0.363688 10 1 0 0.092365 -1.066588 1.498281 11 6 0 -1.467719 -0.683532 -0.234464 12 6 0 -1.456052 0.696522 -0.242938 13 1 0 -1.319077 -1.250792 -1.164623 14 1 0 -2.002019 -1.223733 0.562137 15 1 0 -1.981214 1.255796 0.546533 16 1 0 -1.296264 1.249409 -1.179792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380892 0.000000 3 C 2.427622 2.843194 0.000000 4 C 1.402429 2.427846 1.380638 0.000000 5 H 1.102666 2.151672 3.401150 2.153795 0.000000 6 H 2.170270 1.101059 2.696844 2.774785 3.114255 7 H 3.414960 3.932521 1.099581 2.151853 4.285212 8 H 2.153842 3.401627 2.151741 1.102710 2.440778 9 H 2.152130 1.099824 3.932666 3.415247 2.475173 10 H 2.772495 2.693387 1.100365 2.169241 3.858119 11 C 3.056613 2.905214 2.127640 2.722668 3.909344 12 C 2.715637 2.124231 2.906295 3.052152 3.443440 13 H 3.345591 3.585485 2.389689 2.769340 4.012728 14 H 3.880296 3.568880 2.397649 3.407322 4.839516 15 H 3.394372 2.383549 3.576708 3.876818 4.155347 16 H 2.759995 2.394272 3.578375 3.332664 3.143946 6 7 8 9 10 6 H 0.000000 7 H 3.755814 0.000000 8 H 3.860128 2.475463 0.000000 9 H 1.849428 5.014060 4.285761 0.000000 10 H 2.128627 1.849745 3.113863 3.752580 0.000000 11 C 2.922746 2.594856 3.454953 3.692318 2.362837 12 C 2.371110 3.694199 3.904856 2.589888 2.921985 13 H 3.807949 2.539680 3.159811 4.364353 3.019463 14 H 3.247834 2.626420 4.175451 4.384233 2.299457 15 H 2.303018 4.395631 4.835752 2.603781 3.255614 16 H 3.033714 4.355330 3.996481 2.548296 3.803184 11 12 13 14 15 11 C 0.000000 12 C 1.380129 0.000000 13 H 1.099579 2.158772 0.000000 14 H 1.100849 2.152582 1.857106 0.000000 15 H 2.152819 1.100840 3.106359 2.479666 0.000000 16 H 2.158541 1.099505 2.500351 3.106258 1.857255 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 -1.257750 -0.700661 -0.281347 2 6 0 -0.384260 -1.420094 0.510040 3 6 0 -0.383941 1.423097 0.505708 4 6 0 -1.257581 0.701767 -0.283341 5 1 0 -1.850705 -1.220840 -1.051860 6 1 0 -0.082465 -1.062826 1.506840 7 1 0 -0.281629 2.508245 0.360572 8 1 0 -1.852722 1.219936 -1.053586 9 1 0 -0.281905 -2.505810 0.367365 10 1 0 -0.078209 1.065788 1.500525 11 6 0 1.464833 0.688351 -0.248636 12 6 0 1.457766 -0.691733 -0.257286 13 1 0 1.304478 1.255272 -1.177054 14 1 0 2.005655 1.230221 0.542413 15 1 0 1.993109 -1.249362 0.526489 16 1 0 1.290000 -1.244990 -1.192526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3579398 3.8480902 2.4387070 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0649511295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000107 0.001242 0.002217 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111703163552 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001502768 -0.002055079 0.000754468 2 6 0.004852346 0.000117534 0.000943235 3 6 0.004535610 -0.000055160 0.000799555 4 6 -0.001307330 0.002053223 0.000755106 5 1 -0.000389665 -0.000211392 0.000364564 6 1 -0.000262440 -0.000855521 -0.000683938 7 1 -0.000477868 0.000501702 -0.000401816 8 1 -0.000475445 0.000224621 0.000346221 9 1 -0.000401909 -0.000580780 -0.000429976 10 1 -0.000119720 0.000780645 -0.000073887 11 6 -0.002075617 0.000815166 -0.000953851 12 6 -0.002170363 -0.000732129 -0.000385689 13 1 -0.000253534 0.000672928 -0.000291394 14 1 0.000346279 0.000132535 -0.000188317 15 1 -0.000140381 -0.000183456 -0.000277816 16 1 -0.000157194 -0.000624839 -0.000276466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004852346 RMS 0.001256917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003392737 RMS 0.000668700 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08590 0.01703 0.02165 0.02322 0.02593 Eigenvalues --- 0.02661 0.02770 0.03417 0.03501 0.04251 Eigenvalues --- 0.04594 0.05246 0.05665 0.05830 0.06582 Eigenvalues --- 0.06672 0.07960 0.08458 0.09894 0.10238 Eigenvalues --- 0.10674 0.11769 0.14433 0.14771 0.15640 Eigenvalues --- 0.15880 0.17615 0.18739 0.28580 0.29442 Eigenvalues --- 0.32147 0.33428 0.33483 0.33728 0.33787 Eigenvalues --- 0.33795 0.33830 0.33857 0.40558 0.48069 Eigenvalues --- 0.50145 0.55912 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.55167 0.50349 -0.26016 0.21504 -0.19453 A17 D20 D47 D42 R1 1 0.15755 0.15418 -0.14523 0.13388 -0.13187 RFO step: Lambda0=1.600540705D-04 Lambda=-1.76947718D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578555 RMS(Int)= 0.00003806 Iteration 2 RMS(Cart)= 0.00002915 RMS(Int)= 0.00002549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60951 -0.00245 0.00000 0.00137 0.00138 2.61089 R2 2.65021 -0.00339 0.00000 -0.01246 -0.01245 2.63775 R3 2.08374 -0.00056 0.00000 -0.00148 -0.00148 2.08226 R4 2.08070 -0.00038 0.00000 -0.00064 -0.00064 2.08006 R5 2.07837 -0.00048 0.00000 -0.00123 -0.00123 2.07713 R6 4.01421 0.00208 0.00000 -0.01394 -0.01394 4.00028 R7 2.60903 -0.00230 0.00000 0.00175 0.00176 2.61079 R8 2.07791 -0.00040 0.00000 -0.00088 -0.00088 2.07702 R9 2.07939 -0.00011 0.00000 0.00010 0.00012 2.07951 R10 4.02066 0.00174 0.00000 -0.02055 -0.02056 4.00010 R11 2.08382 -0.00060 0.00000 -0.00154 -0.00154 2.08228 R12 4.48075 0.00021 0.00000 -0.00133 -0.00133 4.47941 R13 4.46511 0.00046 0.00000 0.00384 0.00384 4.46895 R14 4.34534 0.00036 0.00000 0.02548 0.02547 4.37081 R15 2.60807 -0.00173 0.00000 0.00292 0.00291 2.61098 R16 2.07790 -0.00013 0.00000 -0.00046 -0.00046 2.07744 R17 2.08030 -0.00062 0.00000 -0.00094 -0.00093 2.07937 R18 2.08029 -0.00023 0.00000 -0.00070 -0.00070 2.07959 R19 2.07776 -0.00010 0.00000 -0.00049 -0.00049 2.07727 A1 2.11967 0.00005 0.00000 -0.00369 -0.00369 2.11599 A2 2.08845 -0.00011 0.00000 -0.00121 -0.00121 2.08724 A3 2.06101 0.00010 0.00000 0.00538 0.00538 2.06639 A4 2.12135 -0.00016 0.00000 -0.00328 -0.00329 2.11807 A5 2.09305 0.00002 0.00000 -0.00162 -0.00161 2.09143 A6 1.73439 0.00060 0.00000 0.00202 0.00202 1.73641 A7 1.99572 0.00048 0.00000 0.00419 0.00419 1.99991 A8 1.78332 -0.00072 0.00000 -0.00623 -0.00623 1.77708 A9 2.09330 -0.00005 0.00000 -0.00238 -0.00239 2.09091 A10 2.12099 -0.00009 0.00000 -0.00360 -0.00365 2.11734 A11 1.73837 0.00048 0.00000 0.00272 0.00273 1.74110 A12 1.99757 0.00036 0.00000 0.00317 0.00319 2.00076 A13 1.78560 -0.00051 0.00000 -0.00716 -0.00718 1.77842 A14 2.11967 0.00015 0.00000 -0.00385 -0.00385 2.11582 A15 2.06103 0.00006 0.00000 0.00540 0.00540 2.06643 A16 2.08887 -0.00017 0.00000 -0.00135 -0.00136 2.08752 A17 1.42212 0.00042 0.00000 -0.01282 -0.01281 1.40932 A18 1.92101 -0.00050 0.00000 -0.00191 -0.00192 1.91909 A19 1.56539 0.00055 0.00000 0.01312 0.01316 1.57854 A20 1.57293 -0.00008 0.00000 0.00875 0.00876 1.58169 A21 1.73253 -0.00045 0.00000 -0.00448 -0.00446 1.72807 A22 2.03471 0.00051 0.00000 0.01386 0.01386 2.04857 A23 2.10543 -0.00039 0.00000 -0.00638 -0.00643 2.09900 A24 2.09351 0.00018 0.00000 -0.00295 -0.00297 2.09054 A25 2.00930 0.00025 0.00000 0.00165 0.00151 2.01081 A26 1.92309 -0.00083 0.00000 -0.00302 -0.00304 1.92005 A27 1.56162 0.00031 0.00000 0.00998 0.01000 1.57162 A28 1.57321 0.00058 0.00000 0.01177 0.01179 1.58500 A29 1.72659 -0.00073 0.00000 -0.00488 -0.00487 1.72172 A30 1.27333 0.00045 0.00000 0.01159 0.01158 1.28491 A31 2.04315 0.00050 0.00000 0.01264 0.01265 2.05581 A32 2.09391 0.00016 0.00000 -0.00229 -0.00232 2.09159 A33 2.10515 -0.00035 0.00000 -0.00648 -0.00651 2.09863 A34 2.00967 0.00021 0.00000 0.00163 0.00152 2.01119 D1 0.60941 -0.00095 0.00000 0.00521 0.00521 0.61462 D2 -2.95621 0.00011 0.00000 0.00425 0.00425 -2.95196 D3 -1.03673 -0.00036 0.00000 -0.00259 -0.00259 -1.03931 D4 -2.71494 -0.00070 0.00000 0.00887 0.00887 -2.70607 D5 0.00263 0.00036 0.00000 0.00792 0.00791 0.01055 D6 1.92211 -0.00011 0.00000 0.00108 0.00108 1.92319 D7 0.00017 -0.00003 0.00000 0.00011 0.00012 0.00029 D8 2.96459 0.00019 0.00000 0.00127 0.00128 2.96587 D9 -2.96144 -0.00026 0.00000 -0.00285 -0.00285 -2.96429 D10 0.00298 -0.00004 0.00000 -0.00169 -0.00169 0.00129 D11 0.90729 -0.00014 0.00000 0.00307 0.00306 0.91035 D12 3.03542 -0.00001 0.00000 0.00419 0.00415 3.03956 D13 -1.23810 0.00019 0.00000 0.00570 0.00573 -1.23237 D14 3.06385 -0.00014 0.00000 -0.00006 -0.00006 3.06380 D15 -1.09121 -0.00001 0.00000 0.00107 0.00103 -1.09018 D16 0.91846 0.00019 0.00000 0.00258 0.00261 0.92107 D17 2.95685 0.00006 0.00000 -0.00362 -0.00362 2.95322 D18 -0.00480 -0.00019 0.00000 -0.00546 -0.00547 -0.01027 D19 -0.60350 0.00075 0.00000 -0.01074 -0.01074 -0.61423 D20 2.71804 0.00050 0.00000 -0.01259 -0.01258 2.70546 D21 1.03180 0.00038 0.00000 0.00421 0.00422 1.03602 D22 -1.92984 0.00013 0.00000 0.00236 0.00237 -1.92747 D23 2.13406 0.00009 0.00000 0.01066 0.01064 2.14470 D24 -1.40500 0.00065 0.00000 0.00276 0.00272 -1.40228 D25 -0.88503 0.00007 0.00000 -0.00546 -0.00547 -0.89050 D26 1.25677 -0.00023 0.00000 -0.00720 -0.00723 1.24954 D27 -3.01711 0.00003 0.00000 -0.00559 -0.00558 -3.02270 D28 -3.04413 0.00013 0.00000 -0.00141 -0.00141 -3.04554 D29 -0.90232 -0.00017 0.00000 -0.00314 -0.00317 -0.90550 D30 1.10697 0.00008 0.00000 -0.00154 -0.00152 1.10545 D31 2.19011 -0.00014 0.00000 -0.00323 -0.00317 2.18694 D32 -0.01298 0.00010 0.00000 0.00131 0.00132 -0.01166 D33 -0.46974 0.00030 0.00000 0.00256 0.00257 -0.46717 D34 -1.78588 0.00018 0.00000 -0.00808 -0.00806 -1.79394 D35 1.78018 0.00009 0.00000 0.01085 0.01085 1.79103 D36 0.44908 -0.00004 0.00000 -0.00044 -0.00046 0.44862 D37 -0.00768 0.00016 0.00000 0.00081 0.00079 -0.00689 D38 -1.32382 0.00004 0.00000 -0.00983 -0.00984 -1.33366 D39 2.24224 -0.00005 0.00000 0.00910 0.00907 2.25131 D40 -1.79494 -0.00005 0.00000 -0.01078 -0.01077 -1.80571 D41 -2.25171 0.00014 0.00000 -0.00953 -0.00952 -2.26122 D42 2.71534 0.00002 0.00000 -0.02018 -0.02015 2.69519 D43 -0.00178 -0.00007 0.00000 -0.00124 -0.00124 -0.00302 D44 1.77254 -0.00025 0.00000 0.00957 0.00956 1.78210 D45 1.31578 -0.00005 0.00000 0.01081 0.01081 1.32659 D46 -0.00036 -0.00017 0.00000 0.00017 0.00017 -0.00019 D47 -2.71748 -0.00026 0.00000 0.01911 0.01909 -2.69839 Item Value Threshold Converged? Maximum Force 0.003393 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.019180 0.001800 NO RMS Displacement 0.005790 0.001200 NO Predicted change in Energy=-8.584199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260038 0.693087 -0.297200 2 6 0 0.395781 1.411856 0.506112 3 6 0 0.383828 -1.416693 0.501387 4 6 0 1.254278 -0.702738 -0.299435 5 1 0 1.846752 1.215915 -1.069576 6 1 0 0.110485 1.051847 1.506404 7 1 0 0.271795 -2.500353 0.355860 8 1 0 1.837658 -1.227962 -1.072724 9 1 0 0.291506 2.496748 0.363593 10 1 0 0.101521 -1.056665 1.502201 11 6 0 -1.461592 -0.684731 -0.233004 12 6 0 -1.451260 0.696876 -0.241099 13 1 0 -1.321535 -1.245324 -1.168232 14 1 0 -2.003883 -1.222557 0.559111 15 1 0 -1.985247 1.253058 0.544111 16 1 0 -1.300068 1.243907 -1.182500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381622 0.000000 3 C 2.420053 2.828578 0.000000 4 C 1.395839 2.420213 1.381569 0.000000 5 H 1.101883 2.150931 3.396866 2.150668 0.000000 6 H 2.168679 1.100719 2.679266 2.765481 3.110822 7 H 3.406049 3.917056 1.099113 2.150838 4.280538 8 H 2.150700 3.397112 2.151062 1.101893 2.443895 9 H 2.151254 1.099171 3.916955 3.406354 2.472508 10 H 2.764352 2.678130 1.100430 2.167950 3.850258 11 C 3.051192 2.896861 2.116759 2.716742 3.906078 12 C 2.711881 2.116856 2.895860 3.046680 3.439863 13 H 3.343748 3.579554 2.392751 2.772007 4.013162 14 H 3.880224 3.563892 2.396285 3.409242 4.840058 15 H 3.399007 2.386620 3.569582 3.877014 4.158075 16 H 2.764291 2.399067 3.570683 3.330754 3.148971 6 7 8 9 10 6 H 0.000000 7 H 3.737365 0.000000 8 H 3.851306 2.472197 0.000000 9 H 1.851088 4.997147 4.281011 0.000000 10 H 2.108535 1.851304 3.110266 3.736211 0.000000 11 C 2.917647 2.578347 3.447503 3.681180 2.364866 12 C 2.370404 3.680701 3.900460 2.577290 2.919783 13 H 3.805437 2.537056 3.160684 4.353331 3.031814 14 H 3.246664 2.617782 4.173770 4.374960 2.312935 15 H 2.314862 4.383809 4.835724 2.600569 3.256894 16 H 3.042491 4.342441 3.995937 2.548161 3.803250 11 12 13 14 15 11 C 0.000000 12 C 1.381670 0.000000 13 H 1.099333 2.156049 0.000000 14 H 1.100355 2.151732 1.857372 0.000000 15 H 2.152475 1.100471 3.100733 2.475731 0.000000 16 H 2.155755 1.099245 2.489365 3.100324 1.857617 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 -1.262274 -0.689484 -0.282649 2 6 0 -0.391267 -1.411037 0.510818 3 6 0 -0.371245 1.417468 0.506957 4 6 0 -1.252532 0.706319 -0.284455 5 1 0 -1.858980 -1.210331 -1.048682 6 1 0 -0.093910 -1.052231 1.508024 7 1 0 -0.257716 2.500859 0.360583 8 1 0 -1.842905 1.233510 -1.051070 9 1 0 -0.291688 -2.496169 0.366773 10 1 0 -0.078940 1.056248 1.504465 11 6 0 1.463843 0.680500 -0.248026 12 6 0 1.449456 -0.701069 -0.256493 13 1 0 1.315078 1.241851 -1.181454 14 1 0 2.016390 1.216465 0.538240 15 1 0 1.990482 -1.259081 0.522576 16 1 0 1.286308 -1.247303 -1.196361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3840674 3.8570012 2.4516424 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2070924681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000089 -0.000148 0.003141 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111676411214 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518577 0.000409086 -0.000629196 2 6 -0.000683347 0.000862611 0.000706072 3 6 -0.000721941 -0.000920403 0.000856702 4 6 0.000548306 -0.000367791 -0.000687937 5 1 0.000027101 0.000055086 -0.000083975 6 1 -0.000076161 -0.000380265 -0.000096888 7 1 -0.000322473 0.000006104 -0.000035942 8 1 -0.000019904 -0.000048064 -0.000093764 9 1 -0.000222857 -0.000026607 -0.000057101 10 1 -0.000026046 0.000333457 0.000204510 11 6 0.000730468 -0.002291827 0.000165730 12 6 0.000691911 0.002430921 0.000633156 13 1 -0.000241783 0.000164876 -0.000430095 14 1 0.000114809 -0.000239343 0.000040487 15 1 -0.000200940 0.000110033 -0.000115891 16 1 -0.000115719 -0.000097876 -0.000375868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430921 RMS 0.000632841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205975 RMS 0.000323943 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08816 0.01650 0.02059 0.02225 0.02612 Eigenvalues --- 0.02727 0.02817 0.03497 0.03649 0.04171 Eigenvalues --- 0.04531 0.05193 0.05704 0.05803 0.06594 Eigenvalues --- 0.06857 0.07928 0.08435 0.09824 0.10239 Eigenvalues --- 0.10708 0.11712 0.14620 0.14679 0.15654 Eigenvalues --- 0.15901 0.17656 0.18730 0.28549 0.29404 Eigenvalues --- 0.32136 0.33428 0.33493 0.33728 0.33794 Eigenvalues --- 0.33798 0.33828 0.33858 0.41400 0.48008 Eigenvalues --- 0.50157 0.56615 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.52487 0.49339 -0.24324 0.21392 -0.19796 D20 D47 A17 D42 R15 1 0.17236 -0.17159 0.17099 0.16527 -0.14388 RFO step: Lambda0=1.206795585D-05 Lambda=-4.00561873D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258239 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 0.00109 0.00000 0.00017 0.00017 2.61106 R2 2.63775 0.00116 0.00000 0.00278 0.00278 2.64053 R3 2.08226 0.00010 0.00000 -0.00009 -0.00009 2.08217 R4 2.08006 0.00008 0.00000 -0.00002 -0.00001 2.08004 R5 2.07713 0.00000 0.00000 -0.00040 -0.00040 2.07673 R6 4.00028 -0.00041 0.00000 0.00706 0.00707 4.00735 R7 2.61079 0.00119 0.00000 0.00025 0.00025 2.61103 R8 2.07702 0.00003 0.00000 -0.00024 -0.00024 2.07679 R9 2.07951 0.00013 0.00000 0.00025 0.00025 2.07976 R10 4.00010 -0.00041 0.00000 0.00462 0.00461 4.00471 R11 2.08228 0.00008 0.00000 -0.00019 -0.00019 2.08208 R12 4.47941 -0.00009 0.00000 -0.00263 -0.00264 4.47678 R13 4.46895 0.00006 0.00000 0.00401 0.00401 4.47296 R14 4.37081 -0.00005 0.00000 0.00642 0.00642 4.37724 R15 2.61098 0.00221 0.00000 0.00264 0.00264 2.61362 R16 2.07744 0.00025 0.00000 0.00082 0.00082 2.07825 R17 2.07937 0.00014 0.00000 0.00041 0.00042 2.07979 R18 2.07959 0.00007 0.00000 0.00000 0.00000 2.07959 R19 2.07727 0.00026 0.00000 0.00081 0.00081 2.07809 A1 2.11599 0.00002 0.00000 -0.00020 -0.00020 2.11578 A2 2.08724 -0.00003 0.00000 0.00037 0.00037 2.08761 A3 2.06639 0.00000 0.00000 0.00033 0.00033 2.06672 A4 2.11807 -0.00028 0.00000 -0.00104 -0.00106 2.11701 A5 2.09143 0.00012 0.00000 0.00252 0.00251 2.09394 A6 1.73641 -0.00022 0.00000 -0.00247 -0.00247 1.73394 A7 1.99991 0.00024 0.00000 0.00283 0.00280 2.00271 A8 1.77708 -0.00010 0.00000 -0.00358 -0.00357 1.77351 A9 2.09091 0.00012 0.00000 0.00248 0.00246 2.09337 A10 2.11734 -0.00013 0.00000 -0.00088 -0.00089 2.11645 A11 1.74110 -0.00029 0.00000 -0.00321 -0.00321 1.73789 A12 2.00076 0.00009 0.00000 0.00167 0.00166 2.00243 A13 1.77842 -0.00009 0.00000 -0.00478 -0.00478 1.77364 A14 2.11582 0.00008 0.00000 -0.00039 -0.00040 2.11542 A15 2.06643 -0.00002 0.00000 0.00043 0.00043 2.06686 A16 2.08752 -0.00006 0.00000 0.00027 0.00027 2.08779 A17 1.40932 -0.00027 0.00000 -0.00243 -0.00243 1.40689 A18 1.91909 0.00012 0.00000 -0.00004 -0.00005 1.91904 A19 1.57854 0.00014 0.00000 0.00282 0.00283 1.58137 A20 1.58169 -0.00013 0.00000 -0.00180 -0.00180 1.57988 A21 1.72807 0.00002 0.00000 -0.00214 -0.00214 1.72593 A22 2.04857 0.00020 0.00000 0.00331 0.00330 2.05187 A23 2.09900 -0.00017 0.00000 -0.00304 -0.00304 2.09595 A24 2.09054 0.00003 0.00000 0.00246 0.00246 2.09299 A25 2.01081 0.00009 0.00000 0.00020 0.00020 2.01101 A26 1.92005 0.00005 0.00000 -0.00125 -0.00126 1.91879 A27 1.57162 0.00000 0.00000 0.00089 0.00089 1.57251 A28 1.58500 0.00009 0.00000 0.00115 0.00115 1.58615 A29 1.72172 -0.00010 0.00000 -0.00234 -0.00234 1.71938 A30 1.28491 0.00012 0.00000 0.00276 0.00276 1.28767 A31 2.05581 0.00016 0.00000 0.00202 0.00201 2.05782 A32 2.09159 0.00004 0.00000 0.00246 0.00247 2.09406 A33 2.09863 -0.00014 0.00000 -0.00287 -0.00287 2.09576 A34 2.01119 0.00004 0.00000 0.00014 0.00014 2.01133 D1 0.61462 -0.00011 0.00000 -0.00999 -0.00999 0.60463 D2 -2.95196 0.00016 0.00000 0.00250 0.00251 -2.94944 D3 -1.03931 -0.00006 0.00000 -0.00253 -0.00253 -1.04184 D4 -2.70607 -0.00013 0.00000 -0.00668 -0.00668 -2.71275 D5 0.01055 0.00014 0.00000 0.00581 0.00582 0.01636 D6 1.92319 -0.00008 0.00000 0.00078 0.00078 1.92397 D7 0.00029 -0.00002 0.00000 -0.00056 -0.00056 -0.00028 D8 2.96587 -0.00006 0.00000 0.00147 0.00147 2.96734 D9 -2.96429 0.00000 0.00000 -0.00384 -0.00384 -2.96813 D10 0.00129 -0.00003 0.00000 -0.00180 -0.00180 -0.00052 D11 0.91035 0.00003 0.00000 0.00048 0.00048 0.91084 D12 3.03956 0.00009 0.00000 0.00326 0.00326 3.04283 D13 -1.23237 0.00013 0.00000 0.00343 0.00343 -1.22894 D14 3.06380 0.00005 0.00000 0.00109 0.00109 3.06489 D15 -1.09018 0.00010 0.00000 0.00388 0.00387 -1.08631 D16 0.92107 0.00015 0.00000 0.00404 0.00404 0.92511 D17 2.95322 -0.00019 0.00000 -0.00292 -0.00293 2.95029 D18 -0.01027 -0.00016 0.00000 -0.00500 -0.00500 -0.01527 D19 -0.61423 0.00005 0.00000 0.00640 0.00640 -0.60783 D20 2.70546 0.00008 0.00000 0.00433 0.00433 2.70979 D21 1.03602 0.00007 0.00000 0.00408 0.00408 1.04010 D22 -1.92747 0.00010 0.00000 0.00201 0.00201 -1.92546 D23 2.14470 -0.00012 0.00000 -0.00189 -0.00190 2.14279 D24 -1.40228 0.00012 0.00000 0.00721 0.00720 -1.39508 D25 -0.89050 -0.00007 0.00000 -0.00428 -0.00428 -0.89478 D26 1.24954 -0.00016 0.00000 -0.00638 -0.00637 1.24317 D27 -3.02270 -0.00007 0.00000 -0.00616 -0.00616 -3.02885 D28 -3.04554 -0.00006 0.00000 -0.00412 -0.00413 -3.04967 D29 -0.90550 -0.00016 0.00000 -0.00622 -0.00622 -0.91172 D30 1.10545 -0.00006 0.00000 -0.00600 -0.00601 1.09944 D31 2.18694 -0.00024 0.00000 -0.00768 -0.00768 2.17926 D32 -0.01166 0.00005 0.00000 0.00209 0.00209 -0.00957 D33 -0.46717 0.00008 0.00000 0.00250 0.00250 -0.46467 D34 -1.79394 -0.00001 0.00000 0.00058 0.00058 -1.79336 D35 1.79103 0.00012 0.00000 0.00122 0.00122 1.79226 D36 0.44862 0.00004 0.00000 0.00058 0.00058 0.44920 D37 -0.00689 0.00007 0.00000 0.00099 0.00099 -0.00590 D38 -1.33366 -0.00001 0.00000 -0.00093 -0.00093 -1.33459 D39 2.25131 0.00011 0.00000 -0.00029 -0.00029 2.25103 D40 -1.80571 -0.00012 0.00000 0.00009 0.00009 -1.80562 D41 -2.26122 -0.00009 0.00000 0.00050 0.00050 -2.26072 D42 2.69519 -0.00017 0.00000 -0.00142 -0.00142 2.69377 D43 -0.00302 -0.00005 0.00000 -0.00078 -0.00078 -0.00379 D44 1.78210 -0.00003 0.00000 0.00103 0.00102 1.78312 D45 1.32659 0.00001 0.00000 0.00144 0.00144 1.32802 D46 -0.00019 -0.00008 0.00000 -0.00048 -0.00048 -0.00067 D47 -2.69839 0.00005 0.00000 0.00016 0.00016 -2.69824 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.008725 0.001800 NO RMS Displacement 0.002584 0.001200 NO Predicted change in Energy=-1.400648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259909 0.693686 -0.298406 2 6 0 0.398666 1.412681 0.508094 3 6 0 0.386024 -1.416744 0.504417 4 6 0 1.253644 -0.703609 -0.300422 5 1 0 1.846403 1.216482 -1.070902 6 1 0 0.110292 1.047230 1.505516 7 1 0 0.268836 -2.499883 0.360021 8 1 0 1.834969 -1.229524 -1.074643 9 1 0 0.290513 2.497096 0.366476 10 1 0 0.104030 -1.052314 1.503872 11 6 0 -1.460995 -0.685357 -0.233559 12 6 0 -1.452013 0.697663 -0.240681 13 1 0 -1.320290 -1.242485 -1.171266 14 1 0 -2.002662 -1.226740 0.556864 15 1 0 -1.986689 1.255106 0.543165 16 1 0 -1.300578 1.242984 -1.183538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381714 0.000000 3 C 2.421180 2.829455 0.000000 4 C 1.397310 2.421439 1.381699 0.000000 5 H 1.101835 2.151200 3.398266 2.152150 0.000000 6 H 2.168121 1.100712 2.673835 2.762988 3.111375 7 H 3.408025 3.917517 1.098988 2.152355 4.283413 8 H 2.152202 3.398422 2.151261 1.101791 2.446036 9 H 2.152693 1.098958 3.917435 3.408356 2.475241 10 H 2.762748 2.674806 1.100564 2.167645 3.848735 11 C 3.051111 2.900025 2.119201 2.715523 3.906022 12 C 2.712540 2.120596 2.899012 3.047575 3.440638 13 H 3.341867 3.581196 2.397871 2.770179 4.010553 14 H 3.881223 3.568655 2.396804 3.407658 4.840894 15 H 3.400564 2.390812 3.573521 3.879171 4.159242 16 H 2.764287 2.403714 3.573229 3.330640 3.149107 6 7 8 9 10 6 H 0.000000 7 H 3.730859 0.000000 8 H 3.849070 2.474843 0.000000 9 H 1.852567 4.997031 4.283675 0.000000 10 H 2.099554 1.852300 3.110675 3.731857 0.000000 11 C 2.914649 2.576268 3.444839 3.681824 2.366987 12 C 2.369008 3.680553 3.900487 2.577401 2.920130 13 H 3.801910 2.539924 3.156765 4.352448 3.036646 14 H 3.245836 2.611388 4.170040 4.377426 2.316333 15 H 2.316606 4.384163 4.836917 2.599887 3.258566 16 H 3.043006 4.342198 3.994597 2.550865 3.803089 11 12 13 14 15 11 C 0.000000 12 C 1.383067 0.000000 13 H 1.099765 2.155809 0.000000 14 H 1.100576 2.154674 1.858039 0.000000 15 H 2.155238 1.100470 3.101825 2.481935 0.000000 16 H 2.155618 1.099675 2.485577 3.101847 1.858063 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 -1.261635 -0.689933 -0.284682 2 6 0 -0.394080 -1.411665 0.512554 3 6 0 -0.373077 1.417710 0.509306 4 6 0 -1.251243 0.707337 -0.286487 5 1 0 -1.857785 -1.210810 -1.051059 6 1 0 -0.094128 -1.047300 1.506955 7 1 0 -0.254203 2.500530 0.363898 8 1 0 -1.839130 1.235152 -1.054435 9 1 0 -0.290645 -2.496364 0.369589 10 1 0 -0.081651 1.052216 1.505662 11 6 0 1.463883 0.681017 -0.248237 12 6 0 1.450722 -0.701968 -0.255539 13 1 0 1.314960 1.238776 -1.184299 14 1 0 2.015454 1.220610 0.536541 15 1 0 1.991970 -1.261175 0.522518 16 1 0 1.287741 -1.246620 -1.196856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777559 3.8537287 2.4506429 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1745036264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000361 0.000062 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111660375410 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163055 0.000123052 0.000083285 2 6 -0.000186422 0.000066757 -0.000012523 3 6 -0.000127321 -0.000284972 0.000215476 4 6 0.000104965 -0.000003091 0.000016319 5 1 -0.000077313 -0.000039411 -0.000132417 6 1 -0.000007204 -0.000080150 -0.000029501 7 1 -0.000042472 0.000013038 0.000040829 8 1 -0.000070481 0.000040198 -0.000146562 9 1 0.000023176 -0.000025516 0.000050664 10 1 -0.000075532 0.000131800 0.000092552 11 6 -0.000074169 0.000175753 -0.000143316 12 6 -0.000037222 -0.000128387 0.000103302 13 1 -0.000051045 0.000170841 -0.000006301 14 1 0.000337045 0.000058132 -0.000072132 15 1 0.000090234 -0.000102237 -0.000091248 16 1 0.000030707 -0.000115807 0.000031575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337045 RMS 0.000114058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365361 RMS 0.000072116 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07855 0.01342 0.01969 0.02204 0.02616 Eigenvalues --- 0.02727 0.02928 0.03487 0.03590 0.04118 Eigenvalues --- 0.04484 0.05064 0.05690 0.05819 0.06571 Eigenvalues --- 0.06646 0.07855 0.08436 0.09779 0.10239 Eigenvalues --- 0.10689 0.11679 0.14482 0.14700 0.15654 Eigenvalues --- 0.15920 0.17645 0.18719 0.28574 0.29425 Eigenvalues --- 0.32158 0.33428 0.33500 0.33731 0.33794 Eigenvalues --- 0.33827 0.33845 0.33861 0.41921 0.48008 Eigenvalues --- 0.50455 0.58071 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.52013 0.49638 -0.24206 0.21597 -0.20052 D20 D47 A17 D42 R15 1 0.17762 -0.17445 0.16659 0.16359 -0.13676 RFO step: Lambda0=5.691480551D-10 Lambda=-6.05316669D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194102 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 0.00005 0.00000 0.00028 0.00028 2.61134 R2 2.64053 0.00006 0.00000 0.00020 0.00020 2.64074 R3 2.08217 0.00003 0.00000 0.00009 0.00009 2.08225 R4 2.08004 0.00001 0.00000 0.00004 0.00004 2.08008 R5 2.07673 -0.00003 0.00000 -0.00017 -0.00017 2.07656 R6 4.00735 -0.00010 0.00000 -0.00141 -0.00141 4.00594 R7 2.61103 0.00017 0.00000 0.00049 0.00049 2.61152 R8 2.07679 -0.00001 0.00000 -0.00009 -0.00009 2.07670 R9 2.07976 0.00006 0.00000 0.00018 0.00018 2.07994 R10 4.00471 -0.00006 0.00000 -0.00062 -0.00062 4.00408 R11 2.08208 0.00005 0.00000 0.00013 0.00013 2.08221 R12 4.47678 0.00000 0.00000 -0.00020 -0.00020 4.47658 R13 4.47296 0.00009 0.00000 0.00183 0.00183 4.47479 R14 4.37724 -0.00011 0.00000 0.00179 0.00179 4.37902 R15 2.61362 -0.00037 0.00000 -0.00084 -0.00084 2.61278 R16 2.07825 -0.00009 0.00000 -0.00028 -0.00028 2.07798 R17 2.07979 -0.00018 0.00000 -0.00068 -0.00068 2.07911 R18 2.07959 -0.00016 0.00000 -0.00059 -0.00059 2.07899 R19 2.07809 -0.00008 0.00000 -0.00023 -0.00023 2.07786 A1 2.11578 -0.00005 0.00000 -0.00070 -0.00070 2.11508 A2 2.08761 0.00006 0.00000 0.00060 0.00060 2.08821 A3 2.06672 -0.00003 0.00000 -0.00008 -0.00008 2.06664 A4 2.11701 -0.00007 0.00000 -0.00057 -0.00057 2.11644 A5 2.09394 0.00001 0.00000 0.00062 0.00062 2.09456 A6 1.73394 -0.00007 0.00000 -0.00097 -0.00097 1.73297 A7 2.00271 0.00006 0.00000 0.00033 0.00033 2.00304 A8 1.77351 0.00002 0.00000 -0.00055 -0.00055 1.77296 A9 2.09337 0.00003 0.00000 0.00114 0.00114 2.09451 A10 2.11645 -0.00005 0.00000 -0.00041 -0.00041 2.11604 A11 1.73789 -0.00013 0.00000 -0.00213 -0.00213 1.73576 A12 2.00243 0.00004 0.00000 0.00012 0.00012 2.00255 A13 1.77364 0.00000 0.00000 -0.00124 -0.00124 1.77240 A14 2.11542 0.00000 0.00000 -0.00066 -0.00066 2.11476 A15 2.06686 -0.00006 0.00000 -0.00016 -0.00016 2.06670 A16 2.08779 0.00005 0.00000 0.00063 0.00063 2.08842 A17 1.40689 -0.00013 0.00000 -0.00273 -0.00273 1.40416 A18 1.91904 0.00007 0.00000 0.00014 0.00014 1.91918 A19 1.58137 0.00004 0.00000 0.00163 0.00164 1.58301 A20 1.57988 -0.00011 0.00000 -0.00157 -0.00157 1.57831 A21 1.72593 0.00002 0.00000 -0.00133 -0.00133 1.72460 A22 2.05187 0.00006 0.00000 0.00199 0.00199 2.05386 A23 2.09595 -0.00005 0.00000 -0.00140 -0.00140 2.09455 A24 2.09299 0.00000 0.00000 0.00084 0.00084 2.09383 A25 2.01101 0.00006 0.00000 0.00052 0.00052 2.01153 A26 1.91879 0.00006 0.00000 -0.00037 -0.00037 1.91842 A27 1.57251 -0.00003 0.00000 0.00070 0.00070 1.57321 A28 1.58615 -0.00002 0.00000 0.00044 0.00044 1.58660 A29 1.71938 0.00001 0.00000 -0.00068 -0.00068 1.71871 A30 1.28767 0.00001 0.00000 0.00120 0.00120 1.28887 A31 2.05782 0.00000 0.00000 0.00071 0.00071 2.05853 A32 2.09406 -0.00003 0.00000 0.00046 0.00046 2.09452 A33 2.09576 -0.00002 0.00000 -0.00127 -0.00127 2.09449 A34 2.01133 0.00005 0.00000 0.00055 0.00055 2.01188 D1 0.60463 -0.00001 0.00000 -0.00156 -0.00156 0.60307 D2 -2.94944 0.00001 0.00000 -0.00041 -0.00040 -2.94985 D3 -1.04184 -0.00001 0.00000 -0.00149 -0.00149 -1.04333 D4 -2.71275 -0.00008 0.00000 -0.00276 -0.00276 -2.71551 D5 0.01636 -0.00006 0.00000 -0.00160 -0.00160 0.01476 D6 1.92397 -0.00008 0.00000 -0.00269 -0.00269 1.92128 D7 -0.00028 -0.00001 0.00000 -0.00035 -0.00035 -0.00063 D8 2.96734 -0.00007 0.00000 -0.00158 -0.00158 2.96576 D9 -2.96813 0.00005 0.00000 0.00076 0.00076 -2.96737 D10 -0.00052 -0.00001 0.00000 -0.00046 -0.00046 -0.00098 D11 0.91084 0.00005 0.00000 0.00023 0.00023 0.91107 D12 3.04283 0.00002 0.00000 0.00095 0.00095 3.04378 D13 -1.22894 0.00007 0.00000 0.00152 0.00152 -1.22742 D14 3.06489 0.00004 0.00000 0.00037 0.00037 3.06526 D15 -1.08631 0.00001 0.00000 0.00109 0.00109 -1.08522 D16 0.92511 0.00006 0.00000 0.00166 0.00166 0.92677 D17 2.95029 -0.00007 0.00000 -0.00045 -0.00045 2.94984 D18 -0.01527 0.00001 0.00000 0.00087 0.00087 -0.01440 D19 -0.60783 0.00003 0.00000 0.00199 0.00199 -0.60584 D20 2.70979 0.00010 0.00000 0.00331 0.00331 2.71310 D21 1.04010 0.00001 0.00000 0.00205 0.00205 1.04215 D22 -1.92546 0.00008 0.00000 0.00337 0.00337 -1.92209 D23 2.14279 -0.00011 0.00000 -0.00063 -0.00063 2.14217 D24 -1.39508 -0.00003 0.00000 0.00193 0.00193 -1.39316 D25 -0.89478 -0.00006 0.00000 -0.00332 -0.00332 -0.89810 D26 1.24317 -0.00009 0.00000 -0.00410 -0.00410 1.23907 D27 -3.02885 -0.00003 0.00000 -0.00359 -0.00359 -3.03244 D28 -3.04967 -0.00005 0.00000 -0.00337 -0.00337 -3.05304 D29 -0.91172 -0.00008 0.00000 -0.00415 -0.00415 -0.91587 D30 1.09944 -0.00002 0.00000 -0.00364 -0.00364 1.09581 D31 2.17926 -0.00011 0.00000 -0.00438 -0.00438 2.17488 D32 -0.00957 0.00004 0.00000 0.00184 0.00184 -0.00773 D33 -0.46467 0.00006 0.00000 0.00200 0.00200 -0.46267 D34 -1.79336 0.00005 0.00000 0.00098 0.00099 -1.79237 D35 1.79226 0.00005 0.00000 0.00150 0.00150 1.79376 D36 0.44920 0.00003 0.00000 0.00094 0.00094 0.45014 D37 -0.00590 0.00004 0.00000 0.00110 0.00110 -0.00480 D38 -1.33459 0.00003 0.00000 0.00008 0.00008 -1.33451 D39 2.25103 0.00003 0.00000 0.00060 0.00060 2.25163 D40 -1.80562 -0.00003 0.00000 0.00039 0.00039 -1.80523 D41 -2.26072 -0.00001 0.00000 0.00055 0.00055 -2.26017 D42 2.69377 -0.00002 0.00000 -0.00047 -0.00047 2.69331 D43 -0.00379 -0.00002 0.00000 0.00005 0.00005 -0.00374 D44 1.78312 -0.00005 0.00000 0.00038 0.00038 1.78350 D45 1.32802 -0.00003 0.00000 0.00054 0.00054 1.32856 D46 -0.00067 -0.00004 0.00000 -0.00047 -0.00048 -0.00114 D47 -2.69824 -0.00004 0.00000 0.00004 0.00004 -2.69819 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.001942 0.001200 NO Predicted change in Energy=-3.026482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259193 0.693526 -0.298972 2 6 0 0.398632 1.412021 0.508956 3 6 0 0.386137 -1.416116 0.506417 4 6 0 1.252880 -0.703877 -0.300601 5 1 0 1.843813 1.216039 -1.073142 6 1 0 0.111026 1.045004 1.506049 7 1 0 0.266998 -2.499216 0.363675 8 1 0 1.831975 -1.229889 -1.076521 9 1 0 0.289608 2.496405 0.368485 10 1 0 0.104862 -1.049509 1.505384 11 6 0 -1.459387 -0.684958 -0.234568 12 6 0 -1.451130 0.697629 -0.240575 13 1 0 -1.317745 -1.239858 -1.173282 14 1 0 -2.000785 -1.227881 0.554480 15 1 0 -1.986615 1.254444 0.542723 16 1 0 -1.299402 1.242508 -1.183498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381864 0.000000 3 C 2.421047 2.828166 0.000000 4 C 1.397418 2.421188 1.381958 0.000000 5 H 1.101881 2.151742 3.398245 2.152231 0.000000 6 H 2.167931 1.100733 2.670592 2.761594 3.111918 7 H 3.408394 3.916148 1.098943 2.153246 4.284146 8 H 2.152252 3.398220 2.151934 1.101858 2.445959 9 H 2.153130 1.098866 3.916142 3.408427 2.476527 10 H 2.761585 2.671760 1.100659 2.167715 3.847786 11 C 3.048777 2.898687 2.118870 2.713137 3.902323 12 C 2.710954 2.119852 2.898528 3.046225 3.437814 13 H 3.338113 3.578874 2.399098 2.767121 4.004611 14 H 3.879129 3.567683 2.394815 3.404714 4.837648 15 H 3.399757 2.390685 3.572556 3.878214 4.157484 16 H 2.762277 2.403426 3.572834 3.328974 3.145264 6 7 8 9 10 6 H 0.000000 7 H 3.727042 0.000000 8 H 3.847918 2.476793 0.000000 9 H 1.852703 4.995675 4.283948 0.000000 10 H 2.094522 1.852415 3.111541 3.728294 0.000000 11 C 2.913540 2.574847 3.440770 3.680180 2.367955 12 C 2.368902 3.679253 3.897808 2.576183 2.919242 13 H 3.800104 2.541580 3.151222 4.349746 3.038963 14 H 3.245186 2.606826 4.165359 4.376163 2.317280 15 H 2.317749 4.381871 4.834820 2.598849 3.257175 16 H 3.043350 4.341412 3.991205 2.550660 3.802024 11 12 13 14 15 11 C 0.000000 12 C 1.382624 0.000000 13 H 1.099618 2.154434 0.000000 14 H 1.100216 2.154489 1.857915 0.000000 15 H 2.154861 1.100156 3.100580 2.482393 0.000000 16 H 2.154342 1.099554 2.482455 3.100859 1.858021 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 -1.259094 -0.692827 -0.285587 2 6 0 -0.390716 -1.411839 0.513469 3 6 0 -0.376545 1.416290 0.510780 4 6 0 -1.251957 0.704572 -0.287292 5 1 0 -1.851947 -1.214988 -1.053710 6 1 0 -0.092667 -1.044993 1.507553 7 1 0 -0.258226 2.499318 0.366814 8 1 0 -1.838671 1.230932 -1.057229 9 1 0 -0.283793 -2.496288 0.371894 10 1 0 -0.085249 1.049515 1.506809 11 6 0 1.460834 0.684020 -0.249109 12 6 0 1.451682 -0.698561 -0.255020 13 1 0 1.309895 1.239004 -1.186323 14 1 0 2.010631 1.226618 0.534335 15 1 0 1.994846 -1.255697 0.522743 16 1 0 1.289954 -1.243351 -1.196332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780590 3.8568225 2.4535431 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1974654962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000065 0.000085 -0.001174 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656898214 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134685 0.000066736 0.000087472 2 6 -0.000162824 -0.000026720 -0.000139266 3 6 -0.000088513 -0.000090045 -0.000041351 4 6 0.000005486 -0.000065559 0.000103222 5 1 -0.000079828 -0.000029181 -0.000036058 6 1 0.000017954 0.000013369 0.000008072 7 1 0.000070786 0.000016346 0.000025315 8 1 -0.000076644 0.000025191 -0.000027129 9 1 0.000068783 0.000013896 0.000043587 10 1 -0.000033132 0.000040469 0.000060443 11 6 -0.000034362 -0.000296479 -0.000148774 12 6 0.000025237 0.000317980 0.000049706 13 1 -0.000017176 -0.000016432 -0.000071445 14 1 0.000150724 -0.000045183 0.000075414 15 1 0.000002651 0.000024304 0.000055013 16 1 0.000016170 0.000051308 -0.000044220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317980 RMS 0.000091855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368300 RMS 0.000048339 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07425 0.00900 0.02121 0.02212 0.02624 Eigenvalues --- 0.02704 0.02761 0.03481 0.03559 0.04186 Eigenvalues --- 0.04439 0.04872 0.05706 0.05760 0.06532 Eigenvalues --- 0.06603 0.07854 0.08463 0.09804 0.10249 Eigenvalues --- 0.10685 0.11659 0.14254 0.14665 0.15632 Eigenvalues --- 0.15930 0.17641 0.18711 0.28578 0.29422 Eigenvalues --- 0.32184 0.33428 0.33510 0.33732 0.33794 Eigenvalues --- 0.33826 0.33855 0.33912 0.42273 0.48006 Eigenvalues --- 0.50747 0.59196 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.52223 0.50031 -0.23501 0.21039 -0.19108 D47 A17 D20 D42 R15 1 -0.17464 0.17389 0.16856 0.16493 -0.13192 RFO step: Lambda0=5.221897879D-08 Lambda=-2.51204838D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137763 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00001 0.00000 -0.00001 -0.00001 2.61133 R2 2.64074 0.00006 0.00000 0.00031 0.00031 2.64105 R3 2.08225 -0.00003 0.00000 -0.00013 -0.00013 2.08212 R4 2.08008 -0.00001 0.00000 0.00005 0.00005 2.08014 R5 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R6 4.00594 -0.00007 0.00000 -0.00087 -0.00087 4.00507 R7 2.61152 -0.00005 0.00000 -0.00031 -0.00031 2.61121 R8 2.07670 -0.00003 0.00000 -0.00014 -0.00014 2.07656 R9 2.07994 0.00003 0.00000 0.00009 0.00009 2.08004 R10 4.00408 -0.00003 0.00000 0.00061 0.00061 4.00469 R11 2.08221 -0.00003 0.00000 -0.00014 -0.00014 2.08207 R12 4.47658 0.00002 0.00000 0.00010 0.00010 4.47668 R13 4.47479 0.00005 0.00000 0.00162 0.00162 4.47640 R14 4.37902 -0.00006 0.00000 -0.00025 -0.00025 4.37877 R15 2.61278 0.00037 0.00000 0.00088 0.00088 2.61367 R16 2.07798 0.00007 0.00000 0.00027 0.00027 2.07825 R17 2.07911 0.00003 0.00000 0.00010 0.00010 2.07920 R18 2.07899 0.00005 0.00000 0.00018 0.00018 2.07917 R19 2.07786 0.00007 0.00000 0.00029 0.00029 2.07815 A1 2.11508 0.00001 0.00000 -0.00010 -0.00010 2.11499 A2 2.08821 0.00000 0.00000 0.00006 0.00006 2.08826 A3 2.06664 -0.00001 0.00000 -0.00022 -0.00022 2.06642 A4 2.11644 -0.00001 0.00000 -0.00024 -0.00025 2.11619 A5 2.09456 0.00001 0.00000 0.00014 0.00014 2.09470 A6 1.73297 -0.00002 0.00000 -0.00013 -0.00013 1.73284 A7 2.00304 -0.00002 0.00000 -0.00022 -0.00022 2.00282 A8 1.77296 0.00003 0.00000 0.00048 0.00048 1.77344 A9 2.09451 0.00000 0.00000 0.00044 0.00044 2.09494 A10 2.11604 -0.00001 0.00000 -0.00015 -0.00014 2.11590 A11 1.73576 -0.00005 0.00000 -0.00141 -0.00141 1.73435 A12 2.00255 0.00001 0.00000 -0.00007 -0.00007 2.00248 A13 1.77240 0.00003 0.00000 0.00034 0.00034 1.77274 A14 2.11476 0.00007 0.00000 -0.00010 -0.00010 2.11466 A15 2.06670 -0.00004 0.00000 -0.00016 -0.00016 2.06654 A16 2.08842 -0.00004 0.00000 0.00002 0.00002 2.08843 A17 1.40416 -0.00004 0.00000 -0.00159 -0.00159 1.40257 A18 1.91918 -0.00001 0.00000 0.00005 0.00005 1.91923 A19 1.58301 0.00003 0.00000 0.00086 0.00086 1.58387 A20 1.57831 -0.00006 0.00000 -0.00214 -0.00214 1.57618 A21 1.72460 -0.00001 0.00000 -0.00102 -0.00102 1.72357 A22 2.05386 0.00003 0.00000 0.00101 0.00101 2.05487 A23 2.09455 -0.00002 0.00000 -0.00037 -0.00037 2.09418 A24 2.09383 0.00004 0.00000 0.00082 0.00082 2.09465 A25 2.01153 0.00000 0.00000 0.00006 0.00006 2.01159 A26 1.91842 -0.00002 0.00000 -0.00033 -0.00033 1.91809 A27 1.57321 0.00000 0.00000 0.00042 0.00042 1.57363 A28 1.58660 0.00000 0.00000 -0.00017 -0.00017 1.58643 A29 1.71871 0.00000 0.00000 0.00017 0.00017 1.71888 A30 1.28887 -0.00001 0.00000 0.00015 0.00015 1.28902 A31 2.05853 0.00000 0.00000 -0.00023 -0.00023 2.05830 A32 2.09452 0.00002 0.00000 0.00038 0.00038 2.09490 A33 2.09449 -0.00001 0.00000 -0.00032 -0.00032 2.09417 A34 2.01188 -0.00001 0.00000 -0.00002 -0.00002 2.01187 D1 0.60307 0.00002 0.00000 -0.00027 -0.00027 0.60280 D2 -2.94985 -0.00005 0.00000 -0.00123 -0.00123 -2.95107 D3 -1.04333 -0.00002 0.00000 -0.00067 -0.00067 -1.04401 D4 -2.71551 -0.00001 0.00000 -0.00203 -0.00203 -2.71754 D5 0.01476 -0.00008 0.00000 -0.00299 -0.00299 0.01177 D6 1.92128 -0.00005 0.00000 -0.00244 -0.00244 1.91884 D7 -0.00063 0.00000 0.00000 -0.00020 -0.00020 -0.00083 D8 2.96576 -0.00002 0.00000 -0.00176 -0.00176 2.96400 D9 -2.96737 0.00002 0.00000 0.00151 0.00151 -2.96586 D10 -0.00098 0.00000 0.00000 -0.00005 -0.00005 -0.00102 D11 0.91107 -0.00004 0.00000 -0.00131 -0.00131 0.90976 D12 3.04378 -0.00003 0.00000 -0.00080 -0.00080 3.04298 D13 -1.22742 -0.00003 0.00000 -0.00081 -0.00081 -1.22823 D14 3.06526 -0.00003 0.00000 -0.00105 -0.00105 3.06421 D15 -1.08522 -0.00001 0.00000 -0.00053 -0.00053 -1.08575 D16 0.92677 -0.00002 0.00000 -0.00054 -0.00054 0.92623 D17 2.94984 0.00003 0.00000 0.00067 0.00067 2.95051 D18 -0.01440 0.00005 0.00000 0.00226 0.00226 -0.01214 D19 -0.60584 0.00001 0.00000 0.00128 0.00128 -0.60457 D20 2.71310 0.00003 0.00000 0.00287 0.00287 2.71597 D21 1.04215 0.00002 0.00000 0.00104 0.00103 1.04318 D22 -1.92209 0.00004 0.00000 0.00263 0.00263 -1.91946 D23 2.14217 -0.00002 0.00000 -0.00029 -0.00029 2.14187 D24 -1.39316 -0.00003 0.00000 0.00040 0.00040 -1.39276 D25 -0.89810 0.00001 0.00000 -0.00260 -0.00260 -0.90070 D26 1.23907 0.00000 0.00000 -0.00261 -0.00261 1.23645 D27 -3.03244 0.00000 0.00000 -0.00258 -0.00258 -3.03502 D28 -3.05304 0.00001 0.00000 -0.00268 -0.00268 -3.05572 D29 -0.91587 0.00001 0.00000 -0.00270 -0.00270 -0.91857 D30 1.09581 0.00000 0.00000 -0.00266 -0.00266 1.09315 D31 2.17488 -0.00004 0.00000 -0.00344 -0.00344 2.17144 D32 -0.00773 0.00003 0.00000 0.00226 0.00226 -0.00546 D33 -0.46267 0.00003 0.00000 0.00203 0.00204 -0.46063 D34 -1.79237 0.00003 0.00000 0.00176 0.00176 -1.79061 D35 1.79376 0.00002 0.00000 0.00166 0.00167 1.79543 D36 0.45014 0.00003 0.00000 0.00154 0.00154 0.45168 D37 -0.00480 0.00003 0.00000 0.00131 0.00131 -0.00349 D38 -1.33451 0.00003 0.00000 0.00104 0.00104 -1.33347 D39 2.25163 0.00001 0.00000 0.00094 0.00094 2.25257 D40 -1.80523 0.00001 0.00000 0.00133 0.00133 -1.80390 D41 -2.26017 0.00000 0.00000 0.00110 0.00110 -2.25907 D42 2.69331 0.00001 0.00000 0.00083 0.00083 2.69414 D43 -0.00374 -0.00001 0.00000 0.00073 0.00073 -0.00301 D44 1.78350 -0.00004 0.00000 0.00002 0.00002 1.78352 D45 1.32856 -0.00004 0.00000 -0.00021 -0.00021 1.32835 D46 -0.00114 -0.00003 0.00000 -0.00048 -0.00048 -0.00162 D47 -2.69819 -0.00005 0.00000 -0.00058 -0.00058 -2.69877 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005030 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-1.229903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258727 0.693197 -0.299062 2 6 0 0.398508 1.411899 0.509033 3 6 0 0.386263 -1.416089 0.507713 4 6 0 1.252407 -0.704373 -0.300131 5 1 0 1.841682 1.215156 -1.074763 6 1 0 0.111354 1.044846 1.506273 7 1 0 0.267109 -2.499292 0.366336 8 1 0 1.829774 -1.230499 -1.077156 9 1 0 0.290108 2.496415 0.369129 10 1 0 0.104846 -1.048263 1.506244 11 6 0 -1.458572 -0.684894 -0.235866 12 6 0 -1.451048 0.698171 -0.240342 13 1 0 -1.315778 -1.238397 -1.175396 14 1 0 -1.999096 -1.229791 0.552492 15 1 0 -1.986774 1.254240 0.543454 16 1 0 -1.299450 1.243944 -1.182949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381856 0.000000 3 C 2.420984 2.828015 0.000000 4 C 1.397585 2.421259 1.381794 0.000000 5 H 1.101812 2.151712 3.397929 2.152183 0.000000 6 H 2.167800 1.100761 2.669999 2.761315 3.112039 7 H 3.408526 3.915999 1.098870 2.153306 4.284061 8 H 2.152238 3.398056 2.151738 1.101784 2.445685 9 H 2.153206 1.098862 3.916138 3.408661 2.476657 10 H 2.761024 2.670780 1.100707 2.167521 3.847241 11 C 3.047432 2.898303 2.119192 2.711810 3.899438 12 C 2.710416 2.119394 2.899206 3.046206 3.435929 13 H 3.335730 3.577730 2.400287 2.765293 3.999951 14 H 3.877684 3.567761 2.393042 3.402249 4.835008 15 H 3.399688 2.390735 3.572568 3.878156 4.156589 16 H 2.762036 2.402930 3.574317 3.329757 3.143127 6 7 8 9 10 6 H 0.000000 7 H 3.726209 0.000000 8 H 3.847631 2.476979 0.000000 9 H 1.852594 4.995761 4.283947 0.000000 10 H 2.093118 1.852352 3.111678 3.727210 0.000000 11 C 2.914055 2.575396 3.437829 3.680303 2.368810 12 C 2.368955 3.680203 3.896642 2.576192 2.919144 13 H 3.800165 2.544077 3.147096 4.348937 3.040645 14 H 3.246177 2.604222 4.161249 4.377064 2.317146 15 H 2.317975 4.381822 4.833875 2.599535 3.256280 16 H 3.043340 4.343525 3.990752 2.550358 3.802370 11 12 13 14 15 11 C 0.000000 12 C 1.383092 0.000000 13 H 1.099760 2.154744 0.000000 14 H 1.100267 2.155453 1.858116 0.000000 15 H 2.155592 1.100251 3.101278 2.484078 0.000000 16 H 2.154693 1.099708 2.482407 3.101713 1.858222 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 -1.255446 -0.698131 -0.286154 2 6 0 -0.384575 -1.413370 0.513561 3 6 0 -0.383123 1.414644 0.511591 4 6 0 -1.254464 0.699452 -0.287547 5 1 0 -1.844022 -1.222482 -1.055976 6 1 0 -0.089012 -1.045001 1.507855 7 1 0 -0.269496 2.498262 0.368845 8 1 0 -1.841458 1.223200 -1.058944 9 1 0 -0.273426 -2.497496 0.372799 10 1 0 -0.090482 1.048117 1.507371 11 6 0 1.457071 0.690315 -0.249991 12 6 0 1.454775 -0.692769 -0.254133 13 1 0 1.302920 1.243059 -1.188172 14 1 0 2.003255 1.237444 0.532902 15 1 0 2.000312 -1.246618 0.524451 16 1 0 1.295979 -1.239328 -1.195098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766097 3.8583953 2.4544776 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2012558138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000052 0.000130 -0.002184 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655599992 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056762 -0.000063477 0.000024356 2 6 -0.000078969 -0.000032646 -0.000066971 3 6 -0.000125568 -0.000075167 0.000051554 4 6 0.000016396 0.000137108 -0.000000633 5 1 -0.000002908 0.000003128 -0.000017012 6 1 0.000013442 0.000031096 0.000011253 7 1 0.000062069 -0.000016127 -0.000006360 8 1 0.000011787 -0.000002957 -0.000019476 9 1 0.000041836 0.000008673 0.000007667 10 1 -0.000033723 0.000007108 0.000045847 11 6 -0.000045935 0.000157419 -0.000135201 12 6 0.000010461 -0.000179949 0.000020576 13 1 -0.000027149 0.000038615 0.000036214 14 1 0.000090937 0.000063256 0.000007683 15 1 0.000037754 -0.000062883 -0.000001404 16 1 -0.000027191 -0.000013197 0.000041908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179949 RMS 0.000060590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223473 RMS 0.000031906 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07314 0.00554 0.02160 0.02260 0.02406 Eigenvalues --- 0.02643 0.02744 0.03452 0.03576 0.04151 Eigenvalues --- 0.04419 0.04765 0.05674 0.05754 0.06599 Eigenvalues --- 0.06604 0.07844 0.08442 0.09840 0.10253 Eigenvalues --- 0.10691 0.11664 0.14120 0.14648 0.15621 Eigenvalues --- 0.15939 0.17625 0.18714 0.28580 0.29422 Eigenvalues --- 0.32201 0.33428 0.33515 0.33732 0.33794 Eigenvalues --- 0.33826 0.33857 0.33968 0.42579 0.48013 Eigenvalues --- 0.51092 0.60423 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.52530 0.50179 -0.24042 0.21409 -0.19254 A17 D20 D47 D42 R15 1 0.17144 0.16947 -0.16805 0.16346 -0.12958 RFO step: Lambda0=1.428594576D-09 Lambda=-8.83045894D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081240 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 -0.00001 0.00000 0.00008 0.00008 2.61141 R2 2.64105 -0.00009 0.00000 -0.00017 -0.00017 2.64088 R3 2.08212 0.00001 0.00000 0.00005 0.00005 2.08217 R4 2.08014 0.00001 0.00000 0.00005 0.00005 2.08019 R5 2.07655 0.00000 0.00000 0.00003 0.00003 2.07658 R6 4.00507 0.00000 0.00000 -0.00083 -0.00083 4.00425 R7 2.61121 0.00008 0.00000 0.00020 0.00020 2.61141 R8 2.07656 0.00001 0.00000 0.00003 0.00003 2.07660 R9 2.08004 0.00002 0.00000 0.00012 0.00012 2.08015 R10 4.00469 0.00002 0.00000 0.00050 0.00050 4.00519 R11 2.08207 0.00002 0.00000 0.00009 0.00009 2.08216 R12 4.47668 0.00000 0.00000 -0.00018 -0.00018 4.47650 R13 4.47640 0.00002 0.00000 0.00066 0.00066 4.47706 R14 4.37877 -0.00004 0.00000 -0.00100 -0.00100 4.37778 R15 2.61367 -0.00022 0.00000 -0.00048 -0.00048 2.61319 R16 2.07825 -0.00005 0.00000 -0.00020 -0.00020 2.07805 R17 2.07920 -0.00005 0.00000 -0.00022 -0.00022 2.07898 R18 2.07917 -0.00005 0.00000 -0.00017 -0.00017 2.07900 R19 2.07815 -0.00005 0.00000 -0.00015 -0.00015 2.07800 A1 2.11499 -0.00003 0.00000 -0.00010 -0.00010 2.11489 A2 2.08826 0.00002 0.00000 0.00002 0.00002 2.08828 A3 2.06642 0.00001 0.00000 -0.00005 -0.00005 2.06637 A4 2.11619 0.00001 0.00000 -0.00007 -0.00007 2.11613 A5 2.09470 -0.00001 0.00000 -0.00021 -0.00021 2.09449 A6 1.73284 0.00002 0.00000 0.00041 0.00041 1.73325 A7 2.00282 -0.00001 0.00000 -0.00019 -0.00019 2.00263 A8 1.77344 0.00003 0.00000 0.00049 0.00049 1.77393 A9 2.09494 -0.00001 0.00000 -0.00005 -0.00005 2.09489 A10 2.11590 -0.00001 0.00000 0.00005 0.00005 2.11594 A11 1.73435 -0.00001 0.00000 -0.00059 -0.00059 1.73376 A12 2.00248 0.00001 0.00000 -0.00009 -0.00009 2.00239 A13 1.77274 0.00003 0.00000 0.00077 0.00077 1.77351 A14 2.11466 0.00001 0.00000 0.00005 0.00005 2.11472 A15 2.06654 -0.00001 0.00000 -0.00016 -0.00016 2.06638 A16 2.08843 0.00000 0.00000 0.00002 0.00002 2.08845 A17 1.40257 -0.00001 0.00000 -0.00055 -0.00055 1.40203 A18 1.91923 0.00000 0.00000 0.00005 0.00005 1.91928 A19 1.58387 0.00002 0.00000 0.00058 0.00058 1.58445 A20 1.57618 -0.00002 0.00000 -0.00124 -0.00124 1.57494 A21 1.72357 -0.00001 0.00000 -0.00057 -0.00057 1.72301 A22 2.05487 0.00002 0.00000 0.00066 0.00066 2.05553 A23 2.09418 0.00000 0.00000 0.00005 0.00005 2.09423 A24 2.09465 -0.00001 0.00000 -0.00006 -0.00006 2.09459 A25 2.01159 0.00002 0.00000 0.00028 0.00028 2.01187 A26 1.91809 0.00003 0.00000 0.00008 0.00008 1.91817 A27 1.57363 0.00000 0.00000 0.00045 0.00045 1.57409 A28 1.58643 -0.00002 0.00000 -0.00005 -0.00005 1.58638 A29 1.71888 0.00003 0.00000 0.00066 0.00066 1.71953 A30 1.28902 -0.00002 0.00000 -0.00024 -0.00024 1.28878 A31 2.05830 -0.00002 0.00000 -0.00018 -0.00018 2.05812 A32 2.09490 -0.00003 0.00000 -0.00038 -0.00038 2.09452 A33 2.09417 0.00001 0.00000 0.00006 0.00006 2.09422 A34 2.01187 0.00002 0.00000 0.00013 0.00013 2.01200 D1 0.60280 0.00003 0.00000 0.00063 0.00063 0.60343 D2 -2.95107 -0.00002 0.00000 -0.00073 -0.00073 -2.95181 D3 -1.04401 0.00002 0.00000 0.00006 0.00006 -1.04395 D4 -2.71754 0.00002 0.00000 -0.00023 -0.00023 -2.71777 D5 0.01177 -0.00003 0.00000 -0.00159 -0.00159 0.01018 D6 1.91884 0.00001 0.00000 -0.00081 -0.00081 1.91803 D7 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D8 2.96400 0.00000 0.00000 -0.00055 -0.00056 2.96344 D9 -2.96586 0.00001 0.00000 0.00087 0.00087 -2.96499 D10 -0.00102 0.00001 0.00000 0.00029 0.00029 -0.00073 D11 0.90976 0.00000 0.00000 -0.00145 -0.00145 0.90831 D12 3.04298 -0.00002 0.00000 -0.00165 -0.00165 3.04134 D13 -1.22823 -0.00001 0.00000 -0.00150 -0.00150 -1.22973 D14 3.06421 0.00000 0.00000 -0.00137 -0.00137 3.06285 D15 -1.08575 -0.00002 0.00000 -0.00156 -0.00156 -1.08731 D16 0.92623 -0.00001 0.00000 -0.00142 -0.00142 0.92481 D17 2.95051 0.00001 0.00000 0.00059 0.00059 2.95110 D18 -0.01214 0.00002 0.00000 0.00119 0.00119 -0.01095 D19 -0.60457 -0.00001 0.00000 0.00032 0.00032 -0.60424 D20 2.71597 0.00000 0.00000 0.00092 0.00092 2.71689 D21 1.04318 -0.00002 0.00000 0.00007 0.00007 1.04326 D22 -1.91946 -0.00001 0.00000 0.00067 0.00067 -1.91879 D23 2.14187 -0.00002 0.00000 -0.00025 -0.00025 2.14163 D24 -1.39276 -0.00004 0.00000 -0.00049 -0.00049 -1.39325 D25 -0.90070 0.00000 0.00000 -0.00155 -0.00155 -0.90225 D26 1.23645 0.00000 0.00000 -0.00123 -0.00123 1.23523 D27 -3.03502 0.00002 0.00000 -0.00096 -0.00096 -3.03598 D28 -3.05572 0.00000 0.00000 -0.00154 -0.00154 -3.05727 D29 -0.91857 0.00001 0.00000 -0.00122 -0.00122 -0.91979 D30 1.09315 0.00003 0.00000 -0.00095 -0.00095 1.09219 D31 2.17144 0.00000 0.00000 -0.00139 -0.00139 2.17005 D32 -0.00546 0.00003 0.00000 0.00185 0.00185 -0.00362 D33 -0.46063 0.00002 0.00000 0.00149 0.00149 -0.45914 D34 -1.79061 0.00002 0.00000 0.00141 0.00141 -1.78920 D35 1.79543 0.00003 0.00000 0.00186 0.00186 1.79729 D36 0.45168 0.00003 0.00000 0.00148 0.00148 0.45316 D37 -0.00349 0.00002 0.00000 0.00113 0.00113 -0.00236 D38 -1.33347 0.00002 0.00000 0.00105 0.00105 -1.33242 D39 2.25257 0.00003 0.00000 0.00149 0.00149 2.25406 D40 -1.80390 0.00000 0.00000 0.00106 0.00106 -1.80284 D41 -2.25907 -0.00001 0.00000 0.00070 0.00070 -2.25836 D42 2.69414 -0.00001 0.00000 0.00062 0.00062 2.69476 D43 -0.00301 0.00000 0.00000 0.00107 0.00107 -0.00194 D44 1.78352 -0.00001 0.00000 0.00029 0.00029 1.78381 D45 1.32835 -0.00001 0.00000 -0.00006 -0.00006 1.32830 D46 -0.00162 -0.00001 0.00000 -0.00014 -0.00014 -0.00177 D47 -2.69877 0.00000 0.00000 0.00031 0.00031 -2.69847 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-4.407797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258713 0.692887 -0.299189 2 6 0 0.398323 1.411797 0.508613 3 6 0 0.386114 -1.416124 0.508305 4 6 0 1.252398 -0.704592 -0.299730 5 1 0 1.841126 1.214521 -1.075553 6 1 0 0.111584 1.045248 1.506189 7 1 0 0.267475 -2.499491 0.367604 8 1 0 1.829498 -1.230873 -1.076914 9 1 0 0.290524 2.496382 0.368639 10 1 0 0.104268 -1.047841 1.506615 11 6 0 -1.458274 -0.684557 -0.236773 12 6 0 -1.451135 0.698260 -0.239951 13 1 0 -1.315018 -1.237139 -1.176651 14 1 0 -1.998283 -1.230224 0.551240 15 1 0 -1.986876 1.253039 0.544620 16 1 0 -1.300379 1.244977 -1.182055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381900 0.000000 3 C 2.421034 2.827947 0.000000 4 C 1.397493 2.421149 1.381900 0.000000 5 H 1.101838 2.151785 3.397935 2.152091 0.000000 6 H 2.167822 1.100789 2.670110 2.761292 3.112131 7 H 3.408584 3.916016 1.098889 2.153386 4.284036 8 H 2.152093 3.397921 2.151882 1.101831 2.445423 9 H 2.153133 1.098881 3.916165 3.408541 2.476535 10 H 2.761125 2.670636 1.100769 2.167696 3.847409 11 C 3.046846 2.897801 2.119457 2.711478 3.898217 12 C 2.710501 2.118956 2.899308 3.046417 3.435657 13 H 3.334521 3.576662 2.401033 2.764819 3.997762 14 H 3.876804 3.567326 2.392018 3.401083 4.833663 15 H 3.399946 2.390748 3.571670 3.877904 4.156927 16 H 2.762826 2.402452 3.575337 3.331064 3.143458 6 7 8 9 10 6 H 0.000000 7 H 3.726372 0.000000 8 H 3.847646 2.477083 0.000000 9 H 1.852520 4.995927 4.283749 0.000000 10 H 2.093102 1.852369 3.112000 3.727090 0.000000 11 C 2.914549 2.576328 3.437113 3.680108 2.369159 12 C 2.368859 3.680809 3.896744 2.576238 2.918671 13 H 3.800277 2.546083 3.146103 4.347972 3.041401 14 H 3.246727 2.603540 4.159663 4.377165 2.316619 15 H 2.317612 4.381200 4.833622 2.600658 3.254591 16 H 3.043055 4.345187 3.992120 2.549831 3.802498 11 12 13 14 15 11 C 0.000000 12 C 1.382839 0.000000 13 H 1.099654 2.154461 0.000000 14 H 1.100148 2.155088 1.858092 0.000000 15 H 2.155057 1.100159 3.100831 2.483298 0.000000 16 H 2.154435 1.099630 2.482165 3.101290 1.858157 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 -1.253457 -0.701400 -0.286327 2 6 0 -0.380531 -1.414275 0.513334 3 6 0 -0.387004 1.413664 0.511898 4 6 0 -1.256378 0.696089 -0.287427 5 1 0 -1.839926 -1.227195 -1.056808 6 1 0 -0.086542 -1.045421 1.507945 7 1 0 -0.276896 2.497732 0.369665 8 1 0 -1.844464 1.218223 -1.059155 9 1 0 -0.266935 -2.498184 0.372706 10 1 0 -0.093047 1.047671 1.507554 11 6 0 1.454851 0.693975 -0.250805 12 6 0 1.456815 -0.688860 -0.253420 13 1 0 1.298825 1.245204 -1.189443 14 1 0 1.998874 1.243527 0.531729 15 1 0 2.003805 -1.239760 0.526106 16 1 0 1.300529 -1.236957 -1.193819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767782 3.8586812 2.4547872 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2042982663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000055 0.000025 -0.001376 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655095275 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008312 0.000008966 -0.000010771 2 6 0.000001425 0.000007889 -0.000014585 3 6 -0.000008852 -0.000003739 0.000006428 4 6 -0.000060370 -0.000020163 0.000020368 5 1 0.000011949 0.000005830 0.000018717 6 1 0.000010098 0.000025361 -0.000004067 7 1 0.000034515 0.000012253 -0.000025732 8 1 0.000011782 -0.000010584 0.000023621 9 1 0.000005194 -0.000000003 -0.000008701 10 1 -0.000016758 -0.000003527 -0.000000386 11 6 0.000006604 -0.000109831 -0.000087671 12 6 0.000028150 0.000061938 0.000014069 13 1 -0.000012055 -0.000017109 -0.000010520 14 1 0.000007822 -0.000000177 0.000044604 15 1 0.000007737 0.000013837 0.000045008 16 1 -0.000018930 0.000029059 -0.000010382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109831 RMS 0.000029028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123051 RMS 0.000018205 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07169 0.00285 0.01966 0.02211 0.02583 Eigenvalues --- 0.02671 0.02824 0.03450 0.03564 0.04057 Eigenvalues --- 0.04421 0.04744 0.05626 0.05776 0.06518 Eigenvalues --- 0.06600 0.07830 0.08419 0.09887 0.10247 Eigenvalues --- 0.10700 0.11670 0.14101 0.14621 0.15617 Eigenvalues --- 0.15950 0.17632 0.18689 0.28582 0.29422 Eigenvalues --- 0.32231 0.33428 0.33519 0.33736 0.33795 Eigenvalues --- 0.33825 0.33859 0.34020 0.42790 0.48023 Eigenvalues --- 0.51366 0.61395 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.52165 0.49765 -0.23976 0.21441 -0.19415 A17 D20 D42 D47 R15 1 0.17422 0.17271 0.16953 -0.16864 -0.12873 RFO step: Lambda0=2.241310679D-10 Lambda=-5.52977216D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111193 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.00001 0.00000 0.00001 0.00001 2.61142 R2 2.64088 0.00003 0.00000 0.00005 0.00005 2.64093 R3 2.08217 0.00000 0.00000 -0.00002 -0.00002 2.08215 R4 2.08019 -0.00001 0.00000 -0.00001 -0.00001 2.08017 R5 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R6 4.00425 0.00000 0.00000 -0.00033 -0.00033 4.00391 R7 2.61141 -0.00004 0.00000 -0.00024 -0.00024 2.61117 R8 2.07660 -0.00001 0.00000 -0.00008 -0.00008 2.07652 R9 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08012 R10 4.00519 0.00000 0.00000 0.00048 0.00048 4.00568 R11 2.08216 -0.00001 0.00000 -0.00002 -0.00002 2.08214 R12 4.47650 0.00000 0.00000 -0.00041 -0.00041 4.47608 R13 4.47706 0.00000 0.00000 0.00034 0.00034 4.47741 R14 4.37778 -0.00001 0.00000 -0.00120 -0.00120 4.37658 R15 2.61319 0.00012 0.00000 0.00039 0.00039 2.61358 R16 2.07805 0.00002 0.00000 0.00004 0.00004 2.07808 R17 2.07898 0.00003 0.00000 0.00013 0.00013 2.07911 R18 2.07900 0.00004 0.00000 0.00018 0.00018 2.07917 R19 2.07800 0.00002 0.00000 0.00009 0.00009 2.07809 A1 2.11489 0.00000 0.00000 0.00014 0.00014 2.11503 A2 2.08828 0.00000 0.00000 -0.00015 -0.00015 2.08813 A3 2.06637 0.00001 0.00000 -0.00001 -0.00001 2.06635 A4 2.11613 0.00000 0.00000 -0.00009 -0.00009 2.11604 A5 2.09449 0.00001 0.00000 -0.00020 -0.00020 2.09429 A6 1.73325 0.00000 0.00000 0.00048 0.00048 1.73373 A7 2.00263 -0.00001 0.00000 -0.00001 -0.00001 2.00262 A8 1.77393 0.00001 0.00000 0.00031 0.00031 1.77424 A9 2.09489 -0.00001 0.00000 -0.00028 -0.00028 2.09462 A10 2.11594 0.00000 0.00000 0.00012 0.00012 2.11606 A11 1.73376 0.00000 0.00000 -0.00046 -0.00046 1.73330 A12 2.00239 0.00001 0.00000 0.00011 0.00011 2.00250 A13 1.77351 0.00001 0.00000 0.00068 0.00068 1.77420 A14 2.11472 0.00003 0.00000 0.00021 0.00021 2.11493 A15 2.06638 0.00000 0.00000 0.00003 0.00003 2.06641 A16 2.08845 -0.00003 0.00000 -0.00025 -0.00025 2.08820 A17 1.40203 0.00001 0.00000 -0.00045 -0.00045 1.40158 A18 1.91928 -0.00002 0.00000 -0.00004 -0.00004 1.91925 A19 1.58445 0.00002 0.00000 0.00073 0.00074 1.58518 A20 1.57494 0.00000 0.00000 -0.00133 -0.00133 1.57361 A21 1.72301 -0.00002 0.00000 -0.00079 -0.00079 1.72222 A22 2.05553 0.00002 0.00000 0.00083 0.00083 2.05636 A23 2.09423 0.00000 0.00000 0.00023 0.00023 2.09447 A24 2.09459 0.00000 0.00000 -0.00009 -0.00009 2.09450 A25 2.01187 0.00000 0.00000 0.00013 0.00013 2.01200 A26 1.91817 0.00001 0.00000 0.00011 0.00011 1.91828 A27 1.57409 -0.00001 0.00000 0.00046 0.00046 1.57455 A28 1.58638 0.00000 0.00000 -0.00004 -0.00004 1.58634 A29 1.71953 0.00002 0.00000 0.00105 0.00105 1.72058 A30 1.28878 -0.00001 0.00000 -0.00053 -0.00053 1.28825 A31 2.05812 -0.00001 0.00000 -0.00028 -0.00028 2.05784 A32 2.09452 0.00001 0.00000 -0.00028 -0.00028 2.09424 A33 2.09422 0.00000 0.00000 0.00016 0.00016 2.09439 A34 2.01200 -0.00001 0.00000 -0.00011 -0.00011 2.01189 D1 0.60343 0.00001 0.00000 0.00047 0.00047 0.60391 D2 -2.95181 -0.00001 0.00000 -0.00036 -0.00035 -2.95216 D3 -1.04395 0.00000 0.00000 0.00026 0.00026 -1.04369 D4 -2.71777 0.00002 0.00000 0.00032 0.00032 -2.71745 D5 0.01018 0.00001 0.00000 -0.00051 -0.00051 0.00966 D6 1.91803 0.00002 0.00000 0.00011 0.00011 1.91814 D7 -0.00081 0.00001 0.00000 0.00027 0.00027 -0.00055 D8 2.96344 0.00002 0.00000 0.00017 0.00017 2.96362 D9 -2.96499 0.00000 0.00000 0.00043 0.00043 -2.96456 D10 -0.00073 0.00001 0.00000 0.00034 0.00034 -0.00039 D11 0.90831 -0.00002 0.00000 -0.00240 -0.00240 0.90591 D12 3.04134 -0.00002 0.00000 -0.00248 -0.00248 3.03885 D13 -1.22973 -0.00002 0.00000 -0.00259 -0.00259 -1.23232 D14 3.06285 -0.00002 0.00000 -0.00234 -0.00234 3.06051 D15 -1.08731 -0.00001 0.00000 -0.00242 -0.00242 -1.08974 D16 0.92481 -0.00001 0.00000 -0.00253 -0.00253 0.92228 D17 2.95110 0.00001 0.00000 0.00039 0.00039 2.95149 D18 -0.01095 0.00000 0.00000 0.00046 0.00046 -0.01049 D19 -0.60424 0.00000 0.00000 0.00028 0.00028 -0.60397 D20 2.71689 -0.00001 0.00000 0.00034 0.00034 2.71724 D21 1.04326 0.00000 0.00000 -0.00003 -0.00003 1.04322 D22 -1.91879 -0.00001 0.00000 0.00004 0.00004 -1.91876 D23 2.14163 0.00001 0.00000 0.00000 0.00000 2.14162 D24 -1.39325 -0.00001 0.00000 -0.00019 -0.00019 -1.39344 D25 -0.90225 0.00001 0.00000 -0.00195 -0.00195 -0.90420 D26 1.23523 0.00001 0.00000 -0.00138 -0.00138 1.23385 D27 -3.03598 0.00001 0.00000 -0.00126 -0.00126 -3.03724 D28 -3.05727 0.00002 0.00000 -0.00171 -0.00171 -3.05898 D29 -0.91979 0.00002 0.00000 -0.00115 -0.00115 -0.92093 D30 1.09219 0.00002 0.00000 -0.00103 -0.00103 1.09116 D31 2.17005 0.00001 0.00000 -0.00166 -0.00166 2.16839 D32 -0.00362 0.00001 0.00000 0.00257 0.00257 -0.00105 D33 -0.45914 0.00001 0.00000 0.00202 0.00202 -0.45712 D34 -1.78920 0.00001 0.00000 0.00205 0.00205 -1.78715 D35 1.79729 0.00001 0.00000 0.00267 0.00267 1.79996 D36 0.45316 0.00001 0.00000 0.00212 0.00212 0.45528 D37 -0.00236 0.00001 0.00000 0.00158 0.00158 -0.00078 D38 -1.33242 0.00001 0.00000 0.00161 0.00161 -1.33081 D39 2.25406 0.00001 0.00000 0.00223 0.00223 2.25629 D40 -1.80284 0.00000 0.00000 0.00155 0.00155 -1.80130 D41 -2.25836 0.00000 0.00000 0.00100 0.00100 -2.25736 D42 2.69476 0.00001 0.00000 0.00103 0.00103 2.69579 D43 -0.00194 0.00001 0.00000 0.00165 0.00165 -0.00029 D44 1.78381 -0.00001 0.00000 0.00082 0.00082 1.78463 D45 1.32830 -0.00001 0.00000 0.00027 0.00027 1.32857 D46 -0.00177 0.00000 0.00000 0.00030 0.00030 -0.00147 D47 -2.69847 0.00000 0.00000 0.00092 0.00092 -2.69754 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-2.764775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258714 0.692522 -0.299358 2 6 0 0.398362 1.412061 0.507931 3 6 0 0.385961 -1.416237 0.508801 4 6 0 1.252355 -0.704985 -0.299148 5 1 0 1.841066 1.213702 -1.076056 6 1 0 0.111908 1.046322 1.505878 7 1 0 0.267981 -2.499685 0.368508 8 1 0 1.829613 -1.231727 -1.075889 9 1 0 0.291113 2.496625 0.367317 10 1 0 0.103461 -1.047573 1.506770 11 6 0 -1.458005 -0.684489 -0.237871 12 6 0 -1.451475 0.698542 -0.239213 13 1 0 -1.314227 -1.235994 -1.178326 14 1 0 -1.997509 -1.231390 0.549731 15 1 0 -1.987033 1.251817 0.546674 16 1 0 -1.302226 1.246762 -1.180741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381903 0.000000 3 C 2.421091 2.828325 0.000000 4 C 1.397521 2.421273 1.381774 0.000000 5 H 1.101827 2.151687 3.397894 2.152098 0.000000 6 H 2.167767 1.100781 2.670854 2.761487 3.111975 7 H 3.408487 3.916401 1.098846 2.153069 4.283761 8 H 2.152130 3.398026 2.151608 1.101822 2.445456 9 H 2.153019 1.098887 3.916567 3.408587 2.476201 10 H 2.761274 2.671038 1.100754 2.167640 3.847548 11 C 3.046392 2.897903 2.119714 2.711130 3.897378 12 C 2.710863 2.118780 2.899653 3.046994 3.436062 13 H 3.333434 3.576117 2.401984 2.764465 3.995916 14 H 3.876258 3.567881 2.390978 3.399899 4.832838 15 H 3.400508 2.391085 3.570861 3.877901 4.158010 16 H 2.764495 2.402277 3.577162 3.333527 3.145209 6 7 8 9 10 6 H 0.000000 7 H 3.727215 0.000000 8 H 3.847796 2.476428 0.000000 9 H 1.852515 4.996364 4.283741 0.000000 10 H 2.093912 1.852387 3.111855 3.727586 0.000000 11 C 2.915646 2.577142 3.436594 3.680374 2.369341 12 C 2.368641 3.681645 3.897628 2.576353 2.918081 13 H 3.801023 2.548135 3.145511 4.347249 3.042217 14 H 3.248358 2.602664 4.158065 4.378260 2.315986 15 H 2.316863 4.380708 4.833993 2.602242 3.252560 16 H 3.042675 4.347596 3.995287 2.548994 3.802978 11 12 13 14 15 11 C 0.000000 12 C 1.383047 0.000000 13 H 1.099675 2.154808 0.000000 14 H 1.100219 2.155278 1.858245 0.000000 15 H 2.155148 1.100252 3.101209 2.483232 0.000000 16 H 2.154762 1.099679 2.482786 3.101482 1.858210 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 -1.251431 -0.704685 -0.286582 2 6 0 -0.376619 -1.415594 0.512773 3 6 0 -0.390995 1.412694 0.512190 4 6 0 -1.258304 0.692819 -0.287093 5 1 0 -1.836226 -1.231790 -1.057424 6 1 0 -0.084107 -1.046598 1.507760 7 1 0 -0.284628 2.497132 0.370263 8 1 0 -1.847930 1.213638 -1.058521 9 1 0 -0.260455 -2.499173 0.371651 10 1 0 -0.095481 1.047282 1.507583 11 6 0 1.452590 0.698013 -0.251754 12 6 0 1.459145 -0.685019 -0.252381 13 1 0 1.294605 1.247603 -1.191049 14 1 0 1.994402 1.250439 0.530389 15 1 0 2.007413 -1.232758 0.528604 16 1 0 1.306093 -1.235156 -1.192178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760984 3.8587457 2.4545002 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2010021426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000019 0.000041 -0.001407 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654858552 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025057 -0.000022842 -0.000029711 2 6 0.000027243 -0.000008750 0.000007453 3 6 -0.000043574 -0.000013018 0.000063610 4 6 0.000009198 0.000087312 -0.000053536 5 1 0.000027116 0.000002499 0.000011608 6 1 0.000000947 0.000015595 0.000002107 7 1 -0.000010136 -0.000018110 -0.000024004 8 1 0.000032389 0.000000270 0.000004387 9 1 -0.000022113 -0.000002315 -0.000011375 10 1 -0.000022118 0.000000722 0.000005596 11 6 0.000008330 0.000081024 -0.000014294 12 6 -0.000004423 -0.000141799 0.000003101 13 1 -0.000009289 0.000016496 0.000024046 14 1 -0.000007821 0.000030223 -0.000012524 15 1 0.000042958 -0.000015376 0.000000737 16 1 -0.000003650 -0.000011931 0.000022797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141799 RMS 0.000034077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140114 RMS 0.000020760 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07045 0.00229 0.01676 0.02204 0.02600 Eigenvalues --- 0.02667 0.02822 0.03448 0.03554 0.04001 Eigenvalues --- 0.04438 0.04762 0.05590 0.05761 0.06416 Eigenvalues --- 0.06596 0.07831 0.08396 0.09869 0.10244 Eigenvalues --- 0.10685 0.11674 0.14084 0.14616 0.15619 Eigenvalues --- 0.15962 0.17619 0.18659 0.28582 0.29417 Eigenvalues --- 0.32236 0.33428 0.33522 0.33734 0.33794 Eigenvalues --- 0.33825 0.33862 0.34047 0.42945 0.48035 Eigenvalues --- 0.51559 0.62334 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D19 D4 1 0.52194 0.49921 -0.23760 0.21334 -0.19232 A17 D20 D42 D47 R15 1 0.17546 0.17139 0.17012 -0.16782 -0.12545 RFO step: Lambda0=9.550013558D-12 Lambda=-2.20307232D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033994 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61142 -0.00001 0.00000 -0.00004 -0.00004 2.61138 R2 2.64093 -0.00004 0.00000 -0.00013 -0.00013 2.64080 R3 2.08215 0.00001 0.00000 0.00002 0.00002 2.08217 R4 2.08017 0.00001 0.00000 0.00000 0.00000 2.08017 R5 2.07660 0.00000 0.00000 0.00001 0.00001 2.07660 R6 4.00391 0.00000 0.00000 0.00003 0.00003 4.00395 R7 2.61117 0.00008 0.00000 0.00017 0.00017 2.61134 R8 2.07652 0.00002 0.00000 0.00007 0.00007 2.07659 R9 2.08012 0.00001 0.00000 0.00003 0.00003 2.08016 R10 4.00568 0.00000 0.00000 -0.00002 -0.00002 4.00566 R11 2.08214 0.00001 0.00000 0.00004 0.00004 2.08219 R12 4.47608 -0.00001 0.00000 -0.00015 -0.00015 4.47594 R13 4.47741 -0.00001 0.00000 -0.00039 -0.00039 4.47701 R14 4.37658 0.00000 0.00000 -0.00049 -0.00049 4.37609 R15 2.61358 -0.00014 0.00000 -0.00029 -0.00029 2.61329 R16 2.07808 -0.00003 0.00000 -0.00010 -0.00010 2.07798 R17 2.07911 -0.00002 0.00000 -0.00006 -0.00006 2.07906 R18 2.07917 -0.00003 0.00000 -0.00007 -0.00007 2.07910 R19 2.07809 -0.00003 0.00000 -0.00008 -0.00008 2.07801 A1 2.11503 -0.00002 0.00000 0.00000 0.00000 2.11503 A2 2.08813 0.00002 0.00000 0.00006 0.00006 2.08819 A3 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06634 A4 2.11604 0.00001 0.00000 0.00001 0.00001 2.11605 A5 2.09429 0.00000 0.00000 -0.00004 -0.00004 2.09425 A6 1.73373 0.00000 0.00000 0.00016 0.00016 1.73389 A7 2.00262 0.00000 0.00000 0.00005 0.00005 2.00267 A8 1.77424 0.00000 0.00000 -0.00012 -0.00012 1.77411 A9 2.09462 0.00000 0.00000 -0.00009 -0.00009 2.09453 A10 2.11606 0.00000 0.00000 0.00011 0.00011 2.11617 A11 1.73330 0.00001 0.00000 0.00006 0.00006 1.73336 A12 2.00250 0.00000 0.00000 0.00004 0.00004 2.00254 A13 1.77420 -0.00001 0.00000 0.00001 0.00001 1.77420 A14 2.11493 -0.00001 0.00000 0.00011 0.00011 2.11504 A15 2.06641 -0.00001 0.00000 -0.00010 -0.00010 2.06631 A16 2.08820 0.00001 0.00000 0.00004 0.00004 2.08824 A17 1.40158 0.00000 0.00000 0.00017 0.00017 1.40175 A18 1.91925 -0.00002 0.00000 -0.00008 -0.00008 1.91916 A19 1.58518 0.00001 0.00000 0.00010 0.00010 1.58528 A20 1.57361 0.00001 0.00000 -0.00003 -0.00003 1.57358 A21 1.72222 -0.00001 0.00000 -0.00017 -0.00017 1.72205 A22 2.05636 0.00001 0.00000 0.00015 0.00015 2.05652 A23 2.09447 0.00000 0.00000 0.00011 0.00011 2.09458 A24 2.09450 -0.00001 0.00000 -0.00015 -0.00015 2.09435 A25 2.01200 0.00000 0.00000 0.00005 0.00005 2.01205 A26 1.91828 0.00004 0.00000 0.00021 0.00021 1.91849 A27 1.57455 -0.00002 0.00000 -0.00008 -0.00008 1.57447 A28 1.58634 -0.00002 0.00000 -0.00009 -0.00009 1.58625 A29 1.72058 0.00003 0.00000 0.00042 0.00042 1.72100 A30 1.28825 -0.00002 0.00000 -0.00036 -0.00036 1.28789 A31 2.05784 -0.00002 0.00000 -0.00015 -0.00015 2.05769 A32 2.09424 -0.00001 0.00000 -0.00013 -0.00013 2.09411 A33 2.09439 0.00000 0.00000 0.00009 0.00009 2.09448 A34 2.01189 0.00001 0.00000 0.00001 0.00001 2.01190 D1 0.60391 0.00001 0.00000 0.00021 0.00021 0.60411 D2 -2.95216 0.00002 0.00000 0.00027 0.00027 -2.95189 D3 -1.04369 0.00002 0.00000 0.00022 0.00022 -1.04347 D4 -2.71745 0.00001 0.00000 0.00055 0.00055 -2.71690 D5 0.00966 0.00002 0.00000 0.00062 0.00062 0.01028 D6 1.91814 0.00002 0.00000 0.00056 0.00056 1.91870 D7 -0.00055 0.00001 0.00000 0.00019 0.00019 -0.00036 D8 2.96362 0.00001 0.00000 0.00052 0.00052 2.96413 D9 -2.96456 0.00000 0.00000 -0.00016 -0.00016 -2.96471 D10 -0.00039 0.00001 0.00000 0.00017 0.00017 -0.00022 D11 0.90591 0.00001 0.00000 -0.00058 -0.00058 0.90533 D12 3.03885 0.00000 0.00000 -0.00070 -0.00070 3.03815 D13 -1.23232 0.00001 0.00000 -0.00069 -0.00069 -1.23301 D14 3.06051 0.00001 0.00000 -0.00060 -0.00060 3.05990 D15 -1.08974 0.00000 0.00000 -0.00073 -0.00073 -1.09047 D16 0.92228 0.00001 0.00000 -0.00072 -0.00072 0.92156 D17 2.95149 -0.00001 0.00000 -0.00017 -0.00017 2.95132 D18 -0.01049 -0.00001 0.00000 -0.00049 -0.00049 -0.01098 D19 -0.60397 0.00000 0.00000 0.00000 0.00000 -0.60396 D20 2.71724 -0.00001 0.00000 -0.00032 -0.00032 2.71692 D21 1.04322 -0.00001 0.00000 -0.00018 -0.00018 1.04304 D22 -1.91876 -0.00001 0.00000 -0.00051 -0.00051 -1.91926 D23 2.14162 0.00000 0.00000 -0.00003 -0.00003 2.14160 D24 -1.39344 0.00000 0.00000 0.00010 0.00010 -1.39334 D25 -0.90420 0.00000 0.00000 -0.00025 -0.00025 -0.90445 D26 1.23385 0.00001 0.00000 -0.00011 -0.00011 1.23374 D27 -3.03724 0.00001 0.00000 -0.00006 -0.00006 -3.03729 D28 -3.05898 0.00001 0.00000 -0.00018 -0.00018 -3.05916 D29 -0.92093 0.00001 0.00000 -0.00004 -0.00004 -0.92097 D30 1.09116 0.00001 0.00000 0.00002 0.00002 1.09118 D31 2.16839 0.00001 0.00000 0.00000 0.00000 2.16839 D32 -0.00105 0.00001 0.00000 0.00056 0.00056 -0.00050 D33 -0.45712 0.00000 0.00000 0.00040 0.00040 -0.45671 D34 -1.78715 0.00001 0.00000 0.00059 0.00059 -1.78656 D35 1.79996 0.00001 0.00000 0.00063 0.00063 1.80059 D36 0.45528 0.00001 0.00000 0.00056 0.00056 0.45584 D37 -0.00078 0.00001 0.00000 0.00041 0.00041 -0.00037 D38 -1.33081 0.00001 0.00000 0.00059 0.00059 -1.33022 D39 2.25629 0.00001 0.00000 0.00064 0.00064 2.25693 D40 -1.80130 0.00000 0.00000 0.00043 0.00043 -1.80087 D41 -2.25736 0.00000 0.00000 0.00027 0.00027 -2.25709 D42 2.69579 0.00000 0.00000 0.00046 0.00046 2.69625 D43 -0.00029 0.00001 0.00000 0.00051 0.00051 0.00022 D44 1.78463 0.00001 0.00000 0.00039 0.00039 1.78502 D45 1.32857 0.00000 0.00000 0.00024 0.00024 1.32881 D46 -0.00147 0.00001 0.00000 0.00042 0.00042 -0.00104 D47 -2.69754 0.00001 0.00000 0.00047 0.00047 -2.69707 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001284 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.101504D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,12) 2.1188 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0988 -DE/DX = 0.0 ! ! R9 R(3,10) 1.1008 -DE/DX = 0.0 ! ! R10 R(3,11) 2.1197 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(6,12) 2.3686 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3693 -DE/DX = 0.0 ! ! R14 R(10,14) 2.316 -DE/DX = 0.0 ! ! R15 R(11,12) 1.383 -DE/DX = -0.0001 ! ! R16 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R17 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,15) 1.1003 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1822 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6413 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3932 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.2401 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9941 -DE/DX = 0.0 ! ! A6 A(1,2,12) 99.3353 -DE/DX = 0.0 ! ! A7 A(6,2,9) 114.7419 -DE/DX = 0.0 ! ! A8 A(9,2,12) 101.6562 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.0128 -DE/DX = 0.0 ! ! A10 A(4,3,10) 121.2412 -DE/DX = 0.0 ! ! A11 A(4,3,11) 99.3107 -DE/DX = 0.0 ! ! A12 A(7,3,10) 114.735 -DE/DX = 0.0 ! ! A13 A(7,3,11) 101.6539 -DE/DX = 0.0 ! ! A14 A(1,4,3) 121.1764 -DE/DX = 0.0 ! ! A15 A(1,4,8) 118.3965 -DE/DX = 0.0 ! ! A16 A(3,4,8) 119.6451 -DE/DX = 0.0 ! ! A17 A(3,10,14) 80.3045 -DE/DX = 0.0 ! ! A18 A(3,11,12) 109.9647 -DE/DX = 0.0 ! ! A19 A(3,11,13) 90.8242 -DE/DX = 0.0 ! ! A20 A(3,11,14) 90.161 -DE/DX = 0.0 ! ! A21 A(10,11,12) 98.6758 -DE/DX = 0.0 ! ! A22 A(10,11,13) 117.8208 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.0042 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.0058 -DE/DX = 0.0 ! ! A25 A(13,11,14) 115.2791 -DE/DX = 0.0 ! ! A26 A(2,12,11) 109.9095 -DE/DX = 0.0 ! ! A27 A(2,12,15) 90.2151 -DE/DX = 0.0 ! ! A28 A(2,12,16) 90.8904 -DE/DX = 0.0 ! ! A29 A(6,12,11) 98.5821 -DE/DX = 0.0 ! ! A30 A(6,12,15) 73.8115 -DE/DX = 0.0 ! ! A31 A(6,12,16) 117.9055 -DE/DX = 0.0 ! ! A32 A(11,12,15) 119.9911 -DE/DX = 0.0 ! ! A33 A(11,12,16) 119.9995 -DE/DX = 0.0 ! ! A34 A(15,12,16) 115.2727 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 34.6013 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -169.1464 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -59.7988 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -155.6985 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 0.5538 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 109.9013 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0313 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 169.8026 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8565 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0225 -DE/DX = 0.0 ! ! D11 D(1,2,12,11) 51.9047 -DE/DX = 0.0 ! ! D12 D(1,2,12,15) 174.1134 -DE/DX = 0.0 ! ! D13 D(1,2,12,16) -70.6068 -DE/DX = 0.0 ! ! D14 D(9,2,12,11) 175.3541 -DE/DX = 0.0 ! ! D15 D(9,2,12,15) -62.4373 -DE/DX = 0.0 ! ! D16 D(9,2,12,16) 52.8426 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) 169.1078 -DE/DX = 0.0 ! ! D18 D(7,3,4,8) -0.6012 -DE/DX = 0.0 ! ! D19 D(10,3,4,1) -34.6048 -DE/DX = 0.0 ! ! D20 D(10,3,4,8) 155.6862 -DE/DX = 0.0 ! ! D21 D(11,3,4,1) 59.7724 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -109.9366 -DE/DX = 0.0 ! ! D23 D(4,3,10,14) 122.7061 -DE/DX = 0.0 ! ! D24 D(7,3,10,14) -79.8385 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) -51.8067 -DE/DX = 0.0 ! ! D26 D(4,3,11,13) 70.6945 -DE/DX = 0.0 ! ! D27 D(4,3,11,14) -174.0209 -DE/DX = 0.0 ! ! D28 D(7,3,11,12) -175.2667 -DE/DX = 0.0 ! ! D29 D(7,3,11,13) -52.7655 -DE/DX = 0.0 ! ! D30 D(7,3,11,14) 62.5191 -DE/DX = 0.0 ! ! D31 D(3,10,11,14) 124.2394 -DE/DX = 0.0 ! ! D32 D(3,11,12,2) -0.0602 -DE/DX = 0.0 ! ! D33 D(3,11,12,6) -26.1909 -DE/DX = 0.0 ! ! D34 D(3,11,12,15) -102.3961 -DE/DX = 0.0 ! ! D35 D(3,11,12,16) 103.13 -DE/DX = 0.0 ! ! D36 D(10,11,12,2) 26.0858 -DE/DX = 0.0 ! ! D37 D(10,11,12,6) -0.0448 -DE/DX = 0.0 ! ! D38 D(10,11,12,15) -76.25 -DE/DX = 0.0 ! ! D39 D(10,11,12,16) 129.2761 -DE/DX = 0.0 ! ! D40 D(13,11,12,2) -103.2068 -DE/DX = 0.0 ! ! D41 D(13,11,12,6) -129.3374 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) 154.4574 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) -0.0165 -DE/DX = 0.0 ! ! D44 D(14,11,12,2) 102.2519 -DE/DX = 0.0 ! ! D45 D(14,11,12,6) 76.1212 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) -0.084 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) -154.5578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258714 0.692522 -0.299358 2 6 0 0.398362 1.412061 0.507931 3 6 0 0.385961 -1.416237 0.508801 4 6 0 1.252355 -0.704985 -0.299148 5 1 0 1.841066 1.213702 -1.076056 6 1 0 0.111908 1.046322 1.505878 7 1 0 0.267981 -2.499685 0.368508 8 1 0 1.829613 -1.231727 -1.075889 9 1 0 0.291113 2.496625 0.367317 10 1 0 0.103461 -1.047573 1.506770 11 6 0 -1.458005 -0.684489 -0.237871 12 6 0 -1.451475 0.698542 -0.239213 13 1 0 -1.314227 -1.235994 -1.178326 14 1 0 -1.997509 -1.231390 0.549731 15 1 0 -1.987033 1.251817 0.546674 16 1 0 -1.302226 1.246762 -1.180741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381903 0.000000 3 C 2.421091 2.828325 0.000000 4 C 1.397521 2.421273 1.381774 0.000000 5 H 1.101827 2.151687 3.397894 2.152098 0.000000 6 H 2.167767 1.100781 2.670854 2.761487 3.111975 7 H 3.408487 3.916401 1.098846 2.153069 4.283761 8 H 2.152130 3.398026 2.151608 1.101822 2.445456 9 H 2.153019 1.098887 3.916567 3.408587 2.476201 10 H 2.761274 2.671038 1.100754 2.167640 3.847548 11 C 3.046392 2.897903 2.119714 2.711130 3.897378 12 C 2.710863 2.118780 2.899653 3.046994 3.436062 13 H 3.333434 3.576117 2.401984 2.764465 3.995916 14 H 3.876258 3.567881 2.390978 3.399899 4.832838 15 H 3.400508 2.391085 3.570861 3.877901 4.158010 16 H 2.764495 2.402277 3.577162 3.333527 3.145209 6 7 8 9 10 6 H 0.000000 7 H 3.727215 0.000000 8 H 3.847796 2.476428 0.000000 9 H 1.852515 4.996364 4.283741 0.000000 10 H 2.093912 1.852387 3.111855 3.727586 0.000000 11 C 2.915646 2.577142 3.436594 3.680374 2.369341 12 C 2.368641 3.681645 3.897628 2.576353 2.918081 13 H 3.801023 2.548135 3.145511 4.347249 3.042217 14 H 3.248358 2.602664 4.158065 4.378260 2.315986 15 H 2.316863 4.380708 4.833993 2.602242 3.252560 16 H 3.042675 4.347596 3.995287 2.548994 3.802978 11 12 13 14 15 11 C 0.000000 12 C 1.383047 0.000000 13 H 1.099675 2.154808 0.000000 14 H 1.100219 2.155278 1.858245 0.000000 15 H 2.155148 1.100252 3.101209 2.483232 0.000000 16 H 2.154762 1.099679 2.482786 3.101482 1.858210 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 -1.251431 -0.704685 -0.286582 2 6 0 -0.376619 -1.415594 0.512773 3 6 0 -0.390995 1.412694 0.512190 4 6 0 -1.258304 0.692819 -0.287093 5 1 0 -1.836226 -1.231790 -1.057424 6 1 0 -0.084107 -1.046598 1.507760 7 1 0 -0.284628 2.497132 0.370263 8 1 0 -1.847930 1.213638 -1.058521 9 1 0 -0.260455 -2.499173 0.371651 10 1 0 -0.095481 1.047282 1.507583 11 6 0 1.452590 0.698013 -0.251754 12 6 0 1.459145 -0.685019 -0.252381 13 1 0 1.294605 1.247603 -1.191049 14 1 0 1.994402 1.250439 0.530389 15 1 0 2.007413 -1.232758 0.528604 16 1 0 1.306093 -1.235156 -1.192178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760984 3.8587457 2.4545002 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36478 -1.17072 -1.10552 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58397 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46889 -0.45566 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32397 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165226 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169195 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165035 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892001 0.000000 0.000000 0.000000 14 H 0.000000 0.895363 0.000000 0.000000 15 H 0.000000 0.000000 0.895357 0.000000 16 H 0.000000 0.000000 0.000000 0.892022 Mulliken charges: 1 1 C -0.165226 2 C -0.169017 3 C -0.169195 4 C -0.165035 5 H 0.121454 6 H 0.109904 7 H 0.102394 8 H 0.121460 9 H 0.102381 10 H 0.109914 11 C -0.212220 12 C -0.212073 13 H 0.107999 14 H 0.104637 15 H 0.104643 16 H 0.107978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043772 2 C 0.043268 3 C 0.043113 4 C -0.043575 11 C 0.000417 12 C 0.000549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5464 Y= 0.0024 Z= 0.1265 Tot= 0.5609 N-N= 1.422010021426D+02 E-N=-2.403698949072D+02 KE=-2.140082883552D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RAM1|ZDO|C6H10|KK2311|03-Dec-2013|0 ||# opt=(ts,modredundant) freq am1 geom=connectivity||KK_but_et_frozen 1_AM1 _der||0,1|C,1.2587137412,0.6925221604,-0.2993578741|C,0.39836160 3,1.4120606997,0.5079307963|C,0.3859614602,-1.4162366595,0.5088014599| C,1.2523545994,-0.7049845095,-0.2991480262|H,1.8410662028,1.2137020178 ,-1.0760560069|H,0.1119081999,1.0463215261,1.5058778298|H,0.2679808422 ,-2.499685316,0.3685081108|H,1.8296127632,-1.2317274685,-1.0758892506| H,0.2911132484,2.4966246958,0.367317489|H,0.1034613261,-1.0475728244,1 .5067698823|C,-1.4580050193,-0.6844894053,-0.2378709316|C,-1.451474796 2,0.6985418863,-0.2392127649|H,-1.314227182,-1.2359937114,-1.178325691 1|H,-1.9975091157,-1.2313904627,0.5497309042|H,-1.9870330094,1.2518172 929,0.5466737287|H,-1.3022263037,1.2467616483,-1.1807405857||Version=E M64W-G09RevD.01|State=1-A|HF=0.1116549|RMSD=9.236e-009|RMSF=3.408e-005 |Dipole=-0.214501,0.0011024,0.0518055|PG=C01 [X(C6H10)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 17:16:18 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" -------------------------- KK_but_et_frozen1_AM1 _der -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2587137412,0.6925221604,-0.2993578741 C,0,0.398361603,1.4120606997,0.5079307963 C,0,0.3859614602,-1.4162366595,0.5088014599 C,0,1.2523545994,-0.7049845095,-0.2991480262 H,0,1.8410662028,1.2137020178,-1.0760560069 H,0,0.1119081999,1.0463215261,1.5058778298 H,0,0.2679808422,-2.499685316,0.3685081108 H,0,1.8296127632,-1.2317274685,-1.0758892506 H,0,0.2911132484,2.4966246958,0.367317489 H,0,0.1034613261,-1.0475728244,1.5067698823 C,0,-1.4580050193,-0.6844894053,-0.2378709316 C,0,-1.4514747962,0.6985418863,-0.2392127649 H,0,-1.314227182,-1.2359937114,-1.1783256911 H,0,-1.9975091157,-1.2313904627,0.5497309042 H,0,-1.9870330094,1.2518172929,0.5466737287 H,0,-1.3022263037,1.2467616483,-1.1807405857 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1188 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0988 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.1197 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.3686 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3693 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.316 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.383 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.1003 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1822 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6413 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3932 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.2401 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9941 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 99.3353 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 114.7419 calculate D2E/DX2 analytically ! ! A8 A(9,2,12) 101.6562 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.0128 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 121.2412 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 99.3107 calculate D2E/DX2 analytically ! ! A12 A(7,3,10) 114.735 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 101.6539 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.1764 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 118.3965 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 119.6451 calculate D2E/DX2 analytically ! ! A17 A(3,10,14) 80.3045 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 109.9647 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 90.8242 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 90.161 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 98.6758 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 117.8208 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.0042 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.0058 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 115.2791 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 109.9095 calculate D2E/DX2 analytically ! ! A27 A(2,12,15) 90.2151 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 90.8904 calculate D2E/DX2 analytically ! ! A29 A(6,12,11) 98.5821 calculate D2E/DX2 analytically ! ! A30 A(6,12,15) 73.8115 calculate D2E/DX2 analytically ! ! A31 A(6,12,16) 117.9055 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 119.9911 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 119.9995 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 115.2727 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 34.6013 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -169.1464 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -59.7988 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -155.6985 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 0.5538 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) 109.9013 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0313 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 169.8026 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8565 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0225 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,11) 51.9047 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,15) 174.1134 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,16) -70.6068 calculate D2E/DX2 analytically ! ! D14 D(9,2,12,11) 175.3541 calculate D2E/DX2 analytically ! ! D15 D(9,2,12,15) -62.4373 calculate D2E/DX2 analytically ! ! D16 D(9,2,12,16) 52.8426 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) 169.1078 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,8) -0.6012 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,1) -34.6048 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,8) 155.6862 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,1) 59.7724 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -109.9366 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,14) 122.7061 calculate D2E/DX2 analytically ! ! D24 D(7,3,10,14) -79.8385 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) -51.8067 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,13) 70.6945 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,14) -174.0209 calculate D2E/DX2 analytically ! ! D28 D(7,3,11,12) -175.2667 calculate D2E/DX2 analytically ! ! D29 D(7,3,11,13) -52.7655 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,14) 62.5191 calculate D2E/DX2 analytically ! ! D31 D(3,10,11,14) 124.2394 calculate D2E/DX2 analytically ! ! D32 D(3,11,12,2) -0.0602 calculate D2E/DX2 analytically ! ! D33 D(3,11,12,6) -26.1909 calculate D2E/DX2 analytically ! ! D34 D(3,11,12,15) -102.3961 calculate D2E/DX2 analytically ! ! D35 D(3,11,12,16) 103.13 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,2) 26.0858 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,6) -0.0448 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,15) -76.25 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,16) 129.2761 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,2) -103.2068 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,6) -129.3374 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) 154.4574 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) -0.0165 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,2) 102.2519 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,6) 76.1212 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) -0.084 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) -154.5578 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258714 0.692522 -0.299358 2 6 0 0.398362 1.412061 0.507931 3 6 0 0.385961 -1.416237 0.508801 4 6 0 1.252355 -0.704985 -0.299148 5 1 0 1.841066 1.213702 -1.076056 6 1 0 0.111908 1.046322 1.505878 7 1 0 0.267981 -2.499685 0.368508 8 1 0 1.829613 -1.231727 -1.075889 9 1 0 0.291113 2.496625 0.367317 10 1 0 0.103461 -1.047573 1.506770 11 6 0 -1.458005 -0.684489 -0.237871 12 6 0 -1.451475 0.698542 -0.239213 13 1 0 -1.314227 -1.235994 -1.178326 14 1 0 -1.997509 -1.231390 0.549731 15 1 0 -1.987033 1.251817 0.546674 16 1 0 -1.302226 1.246762 -1.180741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381903 0.000000 3 C 2.421091 2.828325 0.000000 4 C 1.397521 2.421273 1.381774 0.000000 5 H 1.101827 2.151687 3.397894 2.152098 0.000000 6 H 2.167767 1.100781 2.670854 2.761487 3.111975 7 H 3.408487 3.916401 1.098846 2.153069 4.283761 8 H 2.152130 3.398026 2.151608 1.101822 2.445456 9 H 2.153019 1.098887 3.916567 3.408587 2.476201 10 H 2.761274 2.671038 1.100754 2.167640 3.847548 11 C 3.046392 2.897903 2.119714 2.711130 3.897378 12 C 2.710863 2.118780 2.899653 3.046994 3.436062 13 H 3.333434 3.576117 2.401984 2.764465 3.995916 14 H 3.876258 3.567881 2.390978 3.399899 4.832838 15 H 3.400508 2.391085 3.570861 3.877901 4.158010 16 H 2.764495 2.402277 3.577162 3.333527 3.145209 6 7 8 9 10 6 H 0.000000 7 H 3.727215 0.000000 8 H 3.847796 2.476428 0.000000 9 H 1.852515 4.996364 4.283741 0.000000 10 H 2.093912 1.852387 3.111855 3.727586 0.000000 11 C 2.915646 2.577142 3.436594 3.680374 2.369341 12 C 2.368641 3.681645 3.897628 2.576353 2.918081 13 H 3.801023 2.548135 3.145511 4.347249 3.042217 14 H 3.248358 2.602664 4.158065 4.378260 2.315986 15 H 2.316863 4.380708 4.833993 2.602242 3.252560 16 H 3.042675 4.347596 3.995287 2.548994 3.802978 11 12 13 14 15 11 C 0.000000 12 C 1.383047 0.000000 13 H 1.099675 2.154808 0.000000 14 H 1.100219 2.155278 1.858245 0.000000 15 H 2.155148 1.100252 3.101209 2.483232 0.000000 16 H 2.154762 1.099679 2.482786 3.101482 1.858210 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 -1.251431 -0.704685 -0.286582 2 6 0 -0.376619 -1.415594 0.512773 3 6 0 -0.390995 1.412694 0.512190 4 6 0 -1.258304 0.692819 -0.287093 5 1 0 -1.836226 -1.231790 -1.057424 6 1 0 -0.084107 -1.046598 1.507760 7 1 0 -0.284628 2.497132 0.370263 8 1 0 -1.847930 1.213638 -1.058521 9 1 0 -0.260455 -2.499173 0.371651 10 1 0 -0.095481 1.047282 1.507583 11 6 0 1.452590 0.698013 -0.251754 12 6 0 1.459145 -0.685019 -0.252381 13 1 0 1.294605 1.247603 -1.191049 14 1 0 1.994402 1.250439 0.530389 15 1 0 2.007413 -1.232758 0.528604 16 1 0 1.306093 -1.235156 -1.192178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760984 3.8587457 2.4545002 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2010021426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\frozen coordinate\AM1\KK_frozen_am1_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654858552 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.36D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.67D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.99D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=9.53D-09 Max=7.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36478 -1.17072 -1.10552 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58397 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46889 -0.45566 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32397 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165226 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169195 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165035 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892001 0.000000 0.000000 0.000000 14 H 0.000000 0.895363 0.000000 0.000000 15 H 0.000000 0.000000 0.895357 0.000000 16 H 0.000000 0.000000 0.000000 0.892022 Mulliken charges: 1 1 C -0.165226 2 C -0.169017 3 C -0.169195 4 C -0.165035 5 H 0.121454 6 H 0.109904 7 H 0.102394 8 H 0.121460 9 H 0.102381 10 H 0.109914 11 C -0.212220 12 C -0.212073 13 H 0.107999 14 H 0.104637 15 H 0.104643 16 H 0.107978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043772 2 C 0.043268 3 C 0.043113 4 C -0.043575 11 C 0.000417 12 C 0.000549 APT charges: 1 1 C -0.169264 2 C -0.032457 3 C -0.032857 4 C -0.168744 5 H 0.101529 6 H 0.044835 7 H 0.067314 8 H 0.101506 9 H 0.067333 10 H 0.044908 11 C -0.129170 12 C -0.129089 13 H 0.052410 14 H 0.064625 15 H 0.064694 16 H 0.052386 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067735 2 C 0.079711 3 C 0.079365 4 C -0.067238 11 C -0.012134 12 C -0.012008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5464 Y= 0.0024 Z= 0.1265 Tot= 0.5609 N-N= 1.422010021426D+02 E-N=-2.403698949112D+02 KE=-2.140082883400D+01 Exact polarizability: 66.754 -0.047 74.357 8.391 0.044 41.038 Approx polarizability: 55.342 -0.043 63.265 7.301 0.040 28.371 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2198 -1.2179 -0.0079 -0.0034 0.1210 3.9746 Low frequencies --- 6.4507 147.8703 246.5726 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3314976 1.4043785 1.2360548 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2198 147.8693 246.5726 Red. masses -- 6.2296 1.9530 4.8556 Frc consts -- 3.3560 0.0252 0.1739 IR Inten -- 5.6529 0.2701 0.3381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 3 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 4 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 5 1 -0.12 -0.05 0.13 -0.02 -0.09 0.11 0.22 0.04 -0.09 6 1 -0.27 -0.08 0.16 0.10 0.12 0.02 0.07 0.14 -0.02 7 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 8 1 -0.12 0.05 0.13 0.02 -0.09 -0.11 -0.22 0.03 0.09 9 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.02 -0.23 -0.03 12 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 13 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 14 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 15 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 16 1 0.22 0.06 -0.09 -0.22 0.23 -0.29 0.20 -0.27 0.02 4 5 6 A A A Frequencies -- 272.4336 389.8370 422.1261 Red. masses -- 2.8230 2.8259 2.0633 Frc consts -- 0.1234 0.2530 0.2166 IR Inten -- 0.4659 0.0430 2.5000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.02 0.12 2 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 3 6 -0.03 -0.03 0.15 0.01 -0.24 0.05 -0.04 0.00 0.05 4 6 0.17 0.00 -0.09 -0.10 0.00 -0.06 0.11 0.03 -0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 -0.01 0.35 6 1 -0.12 0.12 0.14 -0.02 0.47 -0.02 0.28 -0.02 -0.12 7 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 8 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 9 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.08 -0.01 -0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 12 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 13 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 14 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 15 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.01 16 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 506.0787 629.6291 685.6265 Red. masses -- 3.5571 2.0821 1.0989 Frc consts -- 0.5368 0.4863 0.3044 IR Inten -- 0.8497 0.5547 1.3042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 3 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 4 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 5 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 6 1 -0.02 0.18 -0.02 0.09 -0.48 0.19 -0.01 0.03 0.01 7 1 0.15 -0.01 -0.24 0.13 -0.04 0.31 0.00 0.00 0.05 8 1 -0.25 0.06 0.25 -0.24 0.02 -0.06 0.03 0.00 0.00 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 6 0.26 -0.03 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 13 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.12 0.29 15 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 16 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.3787 816.6191 876.4173 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3585 0.4921 0.4629 IR Inten -- 20.2600 0.3680 0.3659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 0.02 -0.03 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 4 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 5 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 6 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 7 1 0.35 -0.11 -0.30 0.44 -0.12 -0.30 -0.01 0.00 0.02 8 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 9 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 10 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.03 -0.01 0.01 11 6 0.02 0.00 -0.02 0.04 0.02 -0.02 0.01 0.00 0.02 12 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 13 1 0.00 -0.01 -0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 14 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 15 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 16 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.1339 923.1338 938.5226 Red. masses -- 1.2147 1.1525 1.0717 Frc consts -- 0.6007 0.5786 0.5562 IR Inten -- 2.1976 29.3345 0.9560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 3 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 4 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 5 1 0.07 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 6 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.03 7 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 8 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 10 1 0.34 -0.19 -0.20 -0.25 0.01 0.09 -0.05 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 13 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.03 -0.14 14 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.23 15 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3016 992.4889 1046.3226 Red. masses -- 1.4587 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6986 IR Inten -- 4.6548 2.4765 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 4 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 5 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 6 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 7 1 -0.16 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 8 1 0.49 -0.04 -0.42 0.02 -0.13 -0.13 0.04 0.02 -0.01 9 1 0.15 0.02 -0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 10 1 0.17 -0.01 -0.07 -0.29 -0.29 -0.07 0.36 -0.09 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.02 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 13 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 15 1 -0.01 -0.02 0.00 0.12 0.03 -0.05 0.32 0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5058 1100.6284 1101.1609 Red. masses -- 1.5756 1.2163 1.3482 Frc consts -- 1.0999 0.8681 0.9632 IR Inten -- 0.1035 32.9119 2.3500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.01 0.02 0.03 -0.02 -0.03 -0.01 2 6 -0.04 0.09 0.05 0.05 0.00 -0.04 0.07 0.06 -0.03 3 6 0.04 0.09 -0.05 0.07 -0.03 -0.05 -0.03 0.05 0.01 4 6 0.02 -0.06 0.08 0.00 0.00 0.02 0.02 -0.04 0.02 5 1 -0.01 -0.21 0.02 0.01 0.08 -0.02 0.00 -0.12 0.03 6 1 0.36 -0.22 0.02 -0.27 0.00 0.07 -0.32 -0.19 0.17 7 1 0.21 0.11 0.36 -0.35 0.04 0.11 0.29 0.01 0.05 8 1 0.01 -0.21 -0.02 0.01 -0.01 0.00 0.00 -0.15 -0.04 9 1 -0.21 0.11 -0.36 -0.16 -0.04 0.12 -0.44 -0.01 0.02 10 1 -0.37 -0.23 -0.02 -0.38 0.09 0.14 0.14 -0.16 -0.11 11 6 0.04 -0.01 -0.01 0.06 -0.01 -0.03 -0.06 0.01 0.02 12 6 -0.04 -0.01 0.01 0.02 0.00 -0.02 0.09 0.02 -0.03 13 1 -0.20 0.01 0.04 -0.41 0.11 0.13 0.20 -0.01 -0.04 14 1 -0.12 0.04 0.06 -0.37 0.11 0.18 0.18 -0.07 -0.09 15 1 0.12 0.04 -0.06 -0.23 -0.07 0.12 -0.35 -0.12 0.17 16 1 0.19 0.01 -0.04 -0.27 -0.09 0.09 -0.39 -0.07 0.10 22 23 24 A A A Frequencies -- 1170.6835 1208.2932 1268.0054 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1935 1.0292 1.1077 IR Inten -- 0.0804 0.2405 0.4076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 3 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 4 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.27 0.56 -0.22 6 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.17 0.10 7 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.01 0.00 0.00 -0.21 -0.62 -0.16 0.26 0.56 0.22 9 1 -0.02 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 14 1 -0.13 0.46 -0.10 0.04 -0.01 -0.02 0.05 -0.01 -0.02 15 1 0.12 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 16 1 -0.02 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6806 1370.9601 1393.0975 Red. masses -- 1.1960 1.2506 1.1026 Frc consts -- 1.2913 1.3849 1.2607 IR Inten -- 0.0207 0.4087 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 2 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 3 6 0.02 0.02 0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 4 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 0.03 0.03 0.03 5 1 -0.09 0.13 -0.10 0.15 -0.18 0.13 0.04 -0.13 0.03 6 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 7 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 8 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 9 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 0.22 -0.02 0.40 10 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 11 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 12 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 13 1 0.07 0.39 0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 14 1 -0.09 0.39 -0.16 0.02 0.25 -0.17 0.02 -0.16 0.11 15 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 -0.02 -0.16 -0.11 16 1 0.07 -0.39 0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 28 29 30 A A A Frequencies -- 1395.6547 1484.1532 1540.2988 Red. masses -- 1.1157 1.8375 3.7902 Frc consts -- 1.2804 2.3847 5.2981 IR Inten -- 0.3007 0.9694 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 3 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.03 0.01 4 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 5 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 6 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 0.19 0.03 -0.08 7 1 0.10 0.01 0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 8 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.11 0.05 0.06 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 10 1 0.07 0.17 0.04 -0.02 -0.42 -0.07 0.19 -0.02 -0.08 11 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 12 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 13 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 14 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 15 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 16 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.8012 1720.2660 3144.4732 Red. masses -- 6.6537 8.8663 1.0979 Frc consts -- 11.1941 15.4591 6.3960 IR Inten -- 3.8871 0.0616 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.21 0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 6 -0.20 0.19 -0.20 0.09 -0.14 0.12 0.00 -0.01 -0.01 3 6 0.19 0.19 0.20 0.09 0.15 0.12 0.00 -0.01 0.01 4 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 0.36 0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 6 1 -0.06 -0.21 -0.09 0.12 0.18 -0.01 0.05 0.06 0.16 7 1 -0.04 0.16 -0.16 0.08 0.11 0.03 0.01 0.08 -0.01 8 1 0.05 0.36 -0.01 0.07 0.01 -0.01 0.05 -0.04 0.06 9 1 0.04 0.16 0.16 0.08 -0.10 0.03 -0.01 0.08 0.01 10 1 0.07 -0.21 0.09 0.12 -0.18 0.00 -0.05 0.05 -0.16 11 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 12 6 -0.01 -0.01 0.01 0.02 0.31 -0.01 0.02 0.00 0.06 13 1 -0.01 0.01 0.01 0.03 0.03 0.18 0.06 -0.24 0.38 14 1 -0.05 0.02 0.02 -0.13 0.03 -0.14 0.24 0.26 0.34 15 1 0.05 0.03 -0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.35 16 1 0.01 0.01 -0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.2195 3150.6849 3174.0006 Red. masses -- 1.0938 1.0914 1.1088 Frc consts -- 6.3911 6.3832 6.5811 IR Inten -- 3.0155 0.7820 7.7056 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.05 -0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 5 1 -0.15 -0.13 -0.19 -0.18 -0.16 -0.23 0.03 0.03 0.04 6 1 0.16 0.19 0.55 0.13 0.15 0.43 0.00 0.00 -0.02 7 1 -0.04 -0.29 0.02 0.04 0.29 -0.02 0.01 0.05 -0.01 8 1 -0.13 0.12 -0.17 0.19 -0.17 0.25 0.04 -0.03 0.05 9 1 -0.04 0.32 0.02 -0.04 0.26 0.02 0.01 -0.05 -0.01 10 1 0.15 -0.17 0.50 -0.15 0.16 -0.48 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 13 1 -0.01 0.02 -0.03 -0.02 0.07 -0.12 -0.05 0.22 -0.33 14 1 -0.03 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 15 1 -0.02 0.02 -0.03 0.08 -0.08 0.11 -0.28 0.30 -0.40 16 1 0.00 -0.01 -0.01 0.02 0.07 0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.7015 3183.5655 3186.9880 Red. masses -- 1.0850 1.0857 1.0506 Frc consts -- 6.4430 6.4829 6.2873 IR Inten -- 12.3697 42.3401 18.0885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.03 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 3 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.01 4 6 0.03 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 5 1 0.33 0.29 0.43 -0.35 -0.31 -0.45 -0.05 -0.04 -0.06 6 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 -0.02 -0.03 -0.07 7 1 0.03 0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 8 1 -0.33 0.28 -0.42 -0.35 0.31 -0.45 -0.05 0.04 -0.06 9 1 -0.03 0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 0.01 10 1 -0.08 0.08 -0.25 -0.07 0.07 -0.22 -0.02 0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 13 1 0.00 0.02 -0.03 0.01 -0.03 0.05 -0.09 0.28 -0.49 14 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 0.19 0.18 0.29 15 1 0.00 0.00 0.00 -0.05 0.05 -0.07 0.20 -0.18 0.29 16 1 0.00 0.01 0.02 0.01 0.03 0.05 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8647 3197.9614 3198.4951 Red. masses -- 1.0515 1.0548 1.0510 Frc consts -- 6.3273 6.3556 6.3349 IR Inten -- 1.1572 5.6858 40.4653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.02 -0.02 0.04 -0.02 0.01 -0.02 0.01 3 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.03 6 1 -0.07 -0.11 -0.25 0.09 0.14 0.32 -0.05 -0.07 -0.17 7 1 0.04 0.41 -0.06 0.06 0.54 -0.08 0.05 0.51 -0.07 8 1 0.01 -0.01 0.02 -0.03 0.02 -0.03 0.02 -0.02 0.02 9 1 -0.05 0.46 0.07 0.07 -0.65 -0.09 -0.03 0.27 0.04 10 1 0.07 -0.09 0.22 0.07 -0.11 0.25 0.08 -0.12 0.28 11 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 12 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 13 1 0.06 -0.18 0.31 0.01 -0.02 0.03 -0.06 0.18 -0.32 14 1 -0.16 -0.16 -0.23 0.00 0.00 -0.01 0.18 0.18 0.26 15 1 0.15 -0.15 0.22 0.08 -0.08 0.12 -0.16 0.16 -0.24 16 1 -0.05 -0.17 -0.31 -0.02 -0.07 -0.13 0.05 0.17 0.30 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.40874 467.70152 735.27851 X 0.99964 -0.00203 0.02693 Y 0.00202 1.00000 0.00016 Z -0.02693 -0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18519 0.11780 Rotational constants (GHZ): 4.37610 3.85875 2.45450 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.1 (Joules/Mol) 88.86881 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.75 354.76 391.97 560.89 607.34 (Kelvin) 728.13 905.89 986.46 1049.41 1174.93 1260.97 1318.11 1328.18 1350.32 1416.19 1427.97 1505.42 1566.12 1583.56 1584.32 1684.35 1738.46 1824.37 1947.64 1972.50 2004.35 2008.03 2135.36 2216.14 2431.24 2475.08 4524.19 4531.02 4533.13 4566.67 4567.68 4580.43 4585.36 4598.13 4601.15 4601.92 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112364 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.884 76.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.980 Vibration 1 0.617 1.905 2.699 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207079D-51 -51.683863 -119.006492 Total V=0 0.286647D+14 13.457347 30.986687 Vib (Bot) 0.525556D-64 -64.279381 -148.008744 Vib (Bot) 1 0.137211D+01 0.137389 0.316349 Vib (Bot) 2 0.792816D+00 -0.100827 -0.232164 Vib (Bot) 3 0.708506D+00 -0.149656 -0.344596 Vib (Bot) 4 0.460582D+00 -0.336693 -0.775263 Vib (Bot) 5 0.415288D+00 -0.381651 -0.878784 Vib (Bot) 6 0.323002D+00 -0.490795 -1.130097 Vib (V=0) 0.727494D+01 0.861829 1.984435 Vib (V=0) 1 0.196037D+01 0.292338 0.673134 Vib (V=0) 2 0.143731D+01 0.157552 0.362776 Vib (V=0) 3 0.136717D+01 0.135822 0.312742 Vib (V=0) 4 0.117981D+01 0.071811 0.165350 Vib (V=0) 5 0.114997D+01 0.060687 0.139738 Vib (V=0) 6 0.109526D+01 0.039516 0.090988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134810D+06 5.129721 11.811618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025060 -0.000022835 -0.000029708 2 6 0.000027251 -0.000008750 0.000007452 3 6 -0.000043565 -0.000013018 0.000063610 4 6 0.000009196 0.000087305 -0.000053533 5 1 0.000027116 0.000002499 0.000011608 6 1 0.000000946 0.000015595 0.000002107 7 1 -0.000010137 -0.000018110 -0.000024004 8 1 0.000032389 0.000000270 0.000004387 9 1 -0.000022113 -0.000002315 -0.000011375 10 1 -0.000022120 0.000000723 0.000005596 11 6 0.000008325 0.000081031 -0.000014297 12 6 -0.000004429 -0.000141806 0.000003099 13 1 -0.000009289 0.000016496 0.000024047 14 1 -0.000007821 0.000030223 -0.000012523 15 1 0.000042959 -0.000015376 0.000000737 16 1 -0.000003649 -0.000011931 0.000022798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141806 RMS 0.000034078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140119 RMS 0.000020760 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 --- -0.08662 0.00167 0.00840 0.00973 0.01112 Eigenvalues --- 0.01391 0.01628 0.01801 0.02043 0.02230 Eigenvalues --- 0.02287 0.02658 0.02754 0.03082 0.03592 Eigenvalues --- 0.04154 0.04624 0.04924 0.05048 0.06212 Eigenvalues --- 0.06731 0.06767 0.07835 0.09545 0.10690 Eigenvalues --- 0.11568 0.11615 0.14999 0.28785 0.29954 Eigenvalues --- 0.33083 0.34662 0.35352 0.36017 0.36203 Eigenvalues --- 0.36285 0.36491 0.37127 0.46255 0.59259 Eigenvalues --- 0.59983 0.71878 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D4 D19 1 0.55953 0.51396 -0.21813 -0.19947 0.17657 A17 D20 R15 D47 R13 1 0.16414 0.15944 -0.15025 -0.13650 0.13336 Angle between quadratic step and forces= 71.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071589 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61142 -0.00001 0.00000 -0.00008 -0.00008 2.61134 R2 2.64093 -0.00004 0.00000 -0.00008 -0.00008 2.64085 R3 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R4 2.08017 0.00001 0.00000 -0.00003 -0.00003 2.08015 R5 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R6 4.00391 0.00000 0.00000 0.00092 0.00092 4.00483 R7 2.61117 0.00008 0.00000 0.00016 0.00016 2.61134 R8 2.07652 0.00002 0.00000 0.00008 0.00008 2.07659 R9 2.08012 0.00001 0.00000 0.00002 0.00002 2.08015 R10 4.00568 0.00000 0.00000 -0.00085 -0.00085 4.00483 R11 2.08214 0.00001 0.00000 0.00004 0.00004 2.08218 R12 4.47608 -0.00001 0.00000 0.00020 0.00020 4.47628 R13 4.47741 -0.00001 0.00000 -0.00113 -0.00113 4.47628 R14 4.37658 0.00000 0.00000 -0.00050 -0.00050 4.37608 R15 2.61358 -0.00014 0.00000 -0.00025 -0.00025 2.61333 R16 2.07808 -0.00003 0.00000 -0.00007 -0.00007 2.07801 R17 2.07911 -0.00002 0.00000 0.00000 0.00000 2.07911 R18 2.07917 -0.00003 0.00000 -0.00006 -0.00006 2.07911 R19 2.07809 -0.00003 0.00000 -0.00008 -0.00008 2.07801 A1 2.11503 -0.00002 0.00000 0.00004 0.00004 2.11507 A2 2.08813 0.00002 0.00000 0.00007 0.00007 2.08820 A3 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A4 2.11604 0.00001 0.00000 0.00011 0.00011 2.11615 A5 2.09429 0.00000 0.00000 0.00009 0.00009 2.09438 A6 1.73373 0.00000 0.00000 0.00007 0.00006 1.73379 A7 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A8 1.77424 0.00000 0.00000 -0.00031 -0.00031 1.77392 A9 2.09462 0.00000 0.00000 -0.00024 -0.00024 2.09438 A10 2.11606 0.00000 0.00000 0.00009 0.00009 2.11615 A11 1.73330 0.00001 0.00000 0.00049 0.00049 1.73379 A12 2.00250 0.00000 0.00000 0.00014 0.00014 2.00265 A13 1.77420 -0.00001 0.00000 -0.00027 -0.00027 1.77392 A14 2.11493 -0.00001 0.00000 0.00014 0.00014 2.11507 A15 2.06641 -0.00001 0.00000 -0.00006 -0.00006 2.06635 A16 2.08820 0.00001 0.00000 0.00000 0.00000 2.08820 A17 1.40158 0.00000 0.00000 0.00009 0.00009 1.40167 A18 1.91925 -0.00002 0.00000 -0.00040 -0.00040 1.91884 A19 1.58518 0.00001 0.00000 0.00060 0.00060 1.58578 A20 1.57361 0.00001 0.00000 0.00027 0.00027 1.57387 A21 1.72222 -0.00001 0.00000 -0.00061 -0.00061 1.72161 A22 2.05636 0.00001 0.00000 0.00075 0.00075 2.05711 A23 2.09447 0.00000 0.00000 0.00008 0.00008 2.09455 A24 2.09450 -0.00001 0.00000 -0.00026 -0.00026 2.09424 A25 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A26 1.91828 0.00004 0.00000 0.00056 0.00056 1.91884 A27 1.57455 -0.00002 0.00000 -0.00068 -0.00068 1.57387 A28 1.58634 -0.00002 0.00000 -0.00056 -0.00056 1.58578 A29 1.72058 0.00003 0.00000 0.00102 0.00102 1.72161 A30 1.28825 -0.00002 0.00000 -0.00114 -0.00114 1.28711 A31 2.05784 -0.00002 0.00000 -0.00073 -0.00073 2.05711 A32 2.09424 -0.00001 0.00000 0.00000 0.00000 2.09424 A33 2.09439 0.00000 0.00000 0.00017 0.00017 2.09455 A34 2.01189 0.00001 0.00000 0.00011 0.00011 2.01199 D1 0.60391 0.00001 0.00000 0.00028 0.00028 0.60419 D2 -2.95216 0.00002 0.00000 0.00091 0.00091 -2.95126 D3 -1.04369 0.00002 0.00000 0.00060 0.00060 -1.04308 D4 -2.71745 0.00001 0.00000 0.00094 0.00094 -2.71651 D5 0.00966 0.00002 0.00000 0.00156 0.00156 0.01123 D6 1.91814 0.00002 0.00000 0.00126 0.00126 1.91940 D7 -0.00055 0.00001 0.00000 0.00055 0.00055 0.00000 D8 2.96362 0.00001 0.00000 0.00105 0.00105 2.96467 D9 -2.96456 0.00000 0.00000 -0.00011 -0.00011 -2.96467 D10 -0.00039 0.00001 0.00000 0.00039 0.00039 0.00000 D11 0.90591 0.00001 0.00000 -0.00116 -0.00116 0.90475 D12 3.03885 0.00000 0.00000 -0.00132 -0.00133 3.03753 D13 -1.23232 0.00001 0.00000 -0.00124 -0.00124 -1.23356 D14 3.06051 0.00001 0.00000 -0.00115 -0.00115 3.05936 D15 -1.08974 0.00000 0.00000 -0.00131 -0.00131 -1.09105 D16 0.92228 0.00001 0.00000 -0.00122 -0.00122 0.92105 D17 2.95149 -0.00001 0.00000 -0.00023 -0.00023 2.95126 D18 -0.01049 -0.00001 0.00000 -0.00074 -0.00074 -0.01123 D19 -0.60397 0.00000 0.00000 -0.00022 -0.00022 -0.60419 D20 2.71724 -0.00001 0.00000 -0.00072 -0.00073 2.71651 D21 1.04322 -0.00001 0.00000 -0.00014 -0.00014 1.04308 D22 -1.91876 -0.00001 0.00000 -0.00064 -0.00064 -1.91940 D23 2.14162 0.00000 0.00000 0.00056 0.00056 2.14219 D24 -1.39344 0.00000 0.00000 0.00049 0.00049 -1.39295 D25 -0.90420 0.00000 0.00000 -0.00055 -0.00055 -0.90475 D26 1.23385 0.00001 0.00000 -0.00029 -0.00029 1.23356 D27 -3.03724 0.00001 0.00000 -0.00029 -0.00029 -3.03753 D28 -3.05898 0.00001 0.00000 -0.00038 -0.00038 -3.05936 D29 -0.92093 0.00001 0.00000 -0.00012 -0.00012 -0.92105 D30 1.09116 0.00001 0.00000 -0.00012 -0.00012 1.09105 D31 2.16839 0.00001 0.00000 -0.00011 -0.00011 2.16827 D32 -0.00105 0.00001 0.00000 0.00105 0.00105 0.00000 D33 -0.45712 0.00000 0.00000 0.00078 0.00078 -0.45633 D34 -1.78715 0.00001 0.00000 0.00153 0.00153 -1.78562 D35 1.79996 0.00001 0.00000 0.00081 0.00081 1.80077 D36 0.45528 0.00001 0.00000 0.00105 0.00105 0.45633 D37 -0.00078 0.00001 0.00000 0.00078 0.00078 0.00000 D38 -1.33081 0.00001 0.00000 0.00153 0.00153 -1.32929 D39 2.25629 0.00001 0.00000 0.00081 0.00081 2.25710 D40 -1.80130 0.00000 0.00000 0.00053 0.00053 -1.80077 D41 -2.25736 0.00000 0.00000 0.00026 0.00026 -2.25710 D42 2.69579 0.00000 0.00000 0.00100 0.00100 2.69679 D43 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D44 1.78463 0.00001 0.00000 0.00099 0.00099 1.78562 D45 1.32857 0.00000 0.00000 0.00072 0.00072 1.32929 D46 -0.00147 0.00001 0.00000 0.00147 0.00147 0.00000 D47 -2.69754 0.00001 0.00000 0.00075 0.00075 -2.69679 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002791 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-2.136846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RAM1|ZDO|C6H10|KK2311|03-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||KK_b ut_et_frozen1_AM1 _der||0,1|C,1.2587137412,0.6925221604,-0.2993578741| C,0.398361603,1.4120606997,0.5079307963|C,0.3859614602,-1.4162366595,0 .5088014599|C,1.2523545994,-0.7049845095,-0.2991480262|H,1.8410662028, 1.2137020178,-1.0760560069|H,0.1119081999,1.0463215261,1.5058778298|H, 0.2679808422,-2.499685316,0.3685081108|H,1.8296127632,-1.2317274685,-1 .0758892506|H,0.2911132484,2.4966246958,0.367317489|H,0.1034613261,-1. 0475728244,1.5067698823|C,-1.4580050193,-0.6844894053,-0.2378709316|C, -1.4514747962,0.6985418863,-0.2392127649|H,-1.314227182,-1.2359937114, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 17:16:28 2013.