Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1636. 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\AM1\o pteigen\KK_noeigen_but_et_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- KK_but_et_noeigen_AM1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51984 0.66786 0.21352 C -0.33345 1.45098 -0.37877 C -0.30173 -1.44405 -0.37911 C -1.50499 -0.68726 0.21336 H -2.35588 1.19368 0.62517 H -0.33286 1.71862 -1.41476 H 0.52786 -1.70255 0.24528 H -2.3293 -1.23137 0.62489 H 0.49027 1.72745 0.24569 H -0.29528 -1.71137 -1.41516 C 1.67013 -0.65448 0.19393 C 1.64098 0.6711 0.19893 H 0.85317 -1.2677 0.59734 H 2.51315 -1.22818 -0.21396 H 2.45793 1.28432 -0.20449 H 0.79796 1.24479 0.60683 Add virtual bond connecting atoms H13 and H7 Dist= 1.22D+00. Add virtual bond connecting atoms H16 and H9 Dist= 1.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.54 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,13) 0.6472 calculate D2E/DX2 analytically ! ! R11 R(9,16) 0.6768 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.0 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(3,7,13) 123.0124 calculate D2E/DX2 analytically ! ! A14 A(2,9,16) 118.4991 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 122.7159 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A18 A(11,12,15) 122.7159 calculate D2E/DX2 analytically ! ! A19 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A20 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A21 A(7,13,11) 123.3149 calculate D2E/DX2 analytically ! ! A22 A(9,16,12) 121.5544 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 90.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -90.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -90.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,16) 53.1721 calculate D2E/DX2 analytically ! ! D10 D(6,2,9,16) -126.8279 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 90.0 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -90.0 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,1) -90.0 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 90.0 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,13) -54.7492 calculate D2E/DX2 analytically ! ! D16 D(10,3,7,13) 125.2508 calculate D2E/DX2 analytically ! ! D17 D(3,7,13,11) -84.1234 calculate D2E/DX2 analytically ! ! D18 D(2,9,16,12) 89.1968 calculate D2E/DX2 analytically ! ! D19 D(13,11,12,15) -179.9988 calculate D2E/DX2 analytically ! ! D20 D(13,11,12,16) 0.0016 calculate D2E/DX2 analytically ! ! D21 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(14,11,12,16) -179.9998 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,7) 121.358 calculate D2E/DX2 analytically ! ! D24 D(14,11,13,7) -58.6408 calculate D2E/DX2 analytically ! ! D25 D(11,12,16,9) -127.666 calculate D2E/DX2 analytically ! ! D26 D(15,12,16,9) 52.3344 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 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 -1.519842 0.667859 0.213518 2 6 0 -0.333453 1.450976 -0.378773 3 6 0 -0.301727 -1.444050 -0.379113 4 6 0 -1.504991 -0.687260 0.213359 5 1 0 -2.355876 1.193681 0.625171 6 1 0 -0.332865 1.718620 -1.414759 7 1 0 0.527857 -1.702548 0.245282 8 1 0 -2.329300 -1.231374 0.624887 9 1 0 0.490268 1.727446 0.245685 10 1 0 -0.295276 -1.711374 -1.415162 11 6 0 1.670126 -0.654484 0.193934 12 6 0 1.640982 0.671102 0.198935 13 1 0 0.853168 -1.267700 0.597341 14 1 0 2.513147 -1.228175 -0.213958 15 1 0 2.457932 1.284317 -0.204489 16 1 0 0.797963 1.244793 0.606831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 2.895200 0.000000 4 C 1.355200 2.509019 1.540000 0.000000 5 H 1.070000 2.272510 3.490808 2.105120 0.000000 6 H 2.272510 1.070000 3.328065 3.132556 2.920522 7 H 3.132556 3.328065 1.070000 2.272510 4.104677 8 H 2.105120 3.490808 2.272510 1.070000 2.425200 9 H 2.272510 1.070000 3.328065 3.132556 2.920522 10 H 3.132556 3.328065 1.070000 2.272510 4.104677 11 C 3.453240 2.962311 2.200000 3.175345 4.450884 12 C 3.160859 2.200078 2.929526 3.426733 4.053350 13 H 3.086241 3.122830 1.522611 2.458713 4.044395 14 H 4.476905 3.912563 2.827966 4.076839 5.502445 15 H 4.046904 2.801781 3.884610 4.445949 4.885621 16 H 2.420696 1.514606 3.067781 3.031707 3.154307 6 7 8 9 10 6 H 0.000000 7 H 3.898842 0.000000 8 H 4.104677 2.920522 0.000000 9 H 1.853294 3.430200 4.104677 0.000000 10 H 3.430200 1.853294 2.920522 3.898843 0.000000 11 C 3.497355 1.551081 4.063733 2.658634 2.751184 12 C 2.756333 2.622100 4.423120 1.562752 3.468515 13 H 3.791217 0.647198 3.182795 3.037476 2.359224 14 H 4.269111 2.092201 4.914566 3.610957 3.092509 15 H 3.072770 3.584528 5.471211 2.066572 4.245003 16 H 2.364342 2.981693 3.988922 0.676799 3.744670 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 1.530393 0.656194 -0.205328 2 6 0 0.346636 1.447712 0.381032 3 6 0 0.295184 -1.447030 0.382792 4 6 0 1.506309 -0.698792 -0.204505 5 1 0 2.371889 1.176073 -0.613384 6 1 0 0.343072 1.715947 1.416859 7 1 0 -0.533240 -1.700229 -0.245303 8 1 0 2.328789 -1.248743 -0.611911 9 1 0 -0.472280 1.729428 -0.247388 10 1 0 0.282113 -1.713710 1.418944 11 6 0 -1.668567 -0.644381 -0.199820 12 6 0 -1.630369 0.680973 -0.205402 13 1 0 -0.853946 -1.263378 -0.599102 14 1 0 -2.517357 -1.212084 0.204470 15 1 0 -2.444982 1.299969 0.193897 16 1 0 -0.781580 1.248675 -0.609696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8475780 3.1603418 2.0906731 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 141.4544339040 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) = 0.602060549818 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 1.0283 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.91D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.24D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=9.45D-04 Max=1.09D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.08D-04 Max=3.48D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.57D-05 Max=6.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-05 Max=1.39D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.69D-06 Max=4.50D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=9.58D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 48 RMS=1.63D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 23 RMS=2.60D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.12D-09 Max=2.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37614 -1.20635 -1.12653 -0.92137 -0.84534 Alpha occ. eigenvalues -- -0.67832 -0.65142 -0.58075 -0.54685 -0.54163 Alpha occ. eigenvalues -- -0.51588 -0.45094 -0.42848 -0.37920 -0.36149 Alpha occ. eigenvalues -- -0.34578 -0.24649 Alpha virt. eigenvalues -- -0.04402 0.04000 0.05638 0.12614 0.13545 Alpha virt. eigenvalues -- 0.15347 0.15428 0.17132 0.17757 0.17979 Alpha virt. eigenvalues -- 0.18770 0.19435 0.19680 0.20033 0.20666 Alpha virt. eigenvalues -- 0.21004 0.21121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.371006 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.375977 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145508 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868835 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 0.776782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856019 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.781486 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869275 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312850 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.313952 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 0.771398 0.000000 0.000000 0.000000 14 H 0.000000 0.891120 0.000000 0.000000 15 H 0.000000 0.000000 0.890542 0.000000 16 H 0.000000 0.000000 0.000000 0.771819 Mulliken charges: 1 1 C -0.147102 2 C -0.371006 3 C -0.375977 4 C -0.145508 5 H 0.143672 6 H 0.131165 7 H 0.223218 8 H 0.143981 9 H 0.218514 10 H 0.130725 11 C -0.312850 12 C -0.313952 13 H 0.228602 14 H 0.108880 15 H 0.109458 16 H 0.228181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003430 2 C -0.021327 3 C -0.022034 4 C -0.001527 11 C 0.024632 12 C 0.023687 APT charges: 1 1 C -0.147102 2 C -0.371006 3 C -0.375977 4 C -0.145508 5 H 0.143672 6 H 0.131165 7 H 0.223218 8 H 0.143981 9 H 0.218514 10 H 0.130725 11 C -0.312850 12 C -0.313952 13 H 0.228602 14 H 0.108880 15 H 0.109458 16 H 0.228181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003430 2 C -0.021327 3 C -0.022034 4 C -0.001527 11 C 0.024632 12 C 0.023687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2100 Y= -0.0131 Z= -0.4212 Tot= 0.4708 N-N= 1.414544339040D+02 E-N=-2.380521860555D+02 KE=-2.124665401781D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.585 1.278 134.695 3.733 -0.187 18.994 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.080425015 0.008136942 -0.047612322 2 6 -0.147979242 -0.030385371 -0.017846550 3 6 -0.152035687 0.028686694 -0.018508716 4 6 0.081694978 -0.006070663 -0.047913561 5 1 -0.008913830 0.015271882 0.008255121 6 1 -0.000849377 -0.003700881 -0.013349323 7 1 -0.104490619 -0.176893070 -0.060603998 8 1 -0.008555641 -0.015484669 0.008246377 9 1 -0.089445228 0.170586548 -0.050249900 10 1 -0.001052198 0.003593347 -0.013378624 11 6 0.074843055 0.022092902 -0.010400558 12 6 0.071984428 -0.019072580 -0.009261869 13 1 0.109262459 0.104390506 0.147872815 14 1 0.001027587 0.000513425 -0.006021636 15 1 0.001340002 -0.000512059 -0.005773104 16 1 0.092744301 -0.101152950 0.136545847 ------------------------------------------------------------------- Cartesian Forces: Max 0.176893070 RMS 0.071584039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.268412446 RMS 0.056151522 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16635 -0.01277 0.00103 0.00676 0.00808 Eigenvalues --- 0.01190 0.01703 0.01952 0.02337 0.02441 Eigenvalues --- 0.02729 0.03061 0.04267 0.05582 0.06720 Eigenvalues --- 0.08115 0.08632 0.09522 0.09713 0.10275 Eigenvalues --- 0.10795 0.11040 0.11513 0.11801 0.14440 Eigenvalues --- 0.15410 0.26259 0.27135 0.28456 0.29090 Eigenvalues --- 0.35773 0.35976 0.38231 0.38848 0.40292 Eigenvalues --- 0.40591 0.41324 0.41566 0.57253 0.61668 Eigenvalues --- 0.69033 0.83137 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 A15 1 -0.50762 0.47783 -0.39307 -0.37207 0.13827 R12 A19 D23 A13 A14 1 0.13493 0.12716 0.12707 -0.12674 -0.12526 RFO step: Lambda0=2.158439085D-02 Lambda=-2.63926914D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.06240683 RMS(Int)= 0.00374365 Iteration 2 RMS(Cart)= 0.00352959 RMS(Int)= 0.00088881 Iteration 3 RMS(Cart)= 0.00002256 RMS(Int)= 0.00088871 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00088871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07619 0.00000 -0.08010 -0.08053 2.82965 R2 2.56096 0.01105 0.00000 0.00753 0.00666 2.56762 R3 2.02201 0.01765 0.00000 0.01455 0.01455 2.03655 R4 2.02201 0.01200 0.00000 0.00828 0.00828 2.03029 R5 2.02201 0.10687 0.00000 0.04210 0.04180 2.06381 R6 2.91018 -0.07789 0.00000 -0.08063 -0.08111 2.82907 R7 2.02201 0.10844 0.00000 0.04229 0.04203 2.06404 R8 2.02201 0.01205 0.00000 0.00825 0.00825 2.03026 R9 2.02201 0.01764 0.00000 0.01462 0.01462 2.03662 R10 1.22303 0.26841 0.00000 0.16776 0.16834 1.39136 R11 1.27897 0.24681 0.00000 0.16443 0.16501 1.44397 R12 2.50562 0.02814 0.00000 0.02469 0.02555 2.53117 R13 2.07542 0.08971 0.00000 0.02707 0.02754 2.10297 R14 2.07542 0.00276 0.00000 0.00200 0.00200 2.07742 R15 2.07542 0.00283 0.00000 0.00207 0.00207 2.07749 R16 2.07542 0.08790 0.00000 0.02568 0.02619 2.10160 A1 2.09440 0.05312 0.00000 0.01993 0.01921 2.11360 A2 2.09440 -0.03420 0.00000 -0.01386 -0.01363 2.08077 A3 2.09440 -0.01892 0.00000 -0.00607 -0.00584 2.08856 A4 2.09440 -0.00469 0.00000 0.00931 0.00906 2.10346 A5 2.09440 0.00144 0.00000 -0.00794 -0.00784 2.08656 A6 2.09440 0.00325 0.00000 -0.00137 -0.00162 2.09277 A7 2.09440 -0.00041 0.00000 -0.00863 -0.00855 2.08585 A8 2.09440 -0.00384 0.00000 0.00968 0.00940 2.10379 A9 2.09440 0.00425 0.00000 -0.00105 -0.00132 2.09307 A10 2.09440 0.05232 0.00000 0.02104 0.02027 2.11466 A11 2.09440 -0.01849 0.00000 -0.00652 -0.00626 2.08814 A12 2.09440 -0.03383 0.00000 -0.01453 -0.01427 2.08012 A13 2.14697 0.00411 0.00000 -0.03438 -0.03143 2.11554 A14 2.06820 0.01246 0.00000 -0.02650 -0.02373 2.04447 A15 2.14180 -0.02989 0.00000 0.03035 0.03253 2.17433 A16 2.14183 0.01253 0.00000 -0.02018 -0.02130 2.12053 A17 1.99956 0.01736 0.00000 -0.01018 -0.01132 1.98824 A18 2.14180 0.01183 0.00000 -0.02022 -0.02136 2.12044 A19 2.14183 -0.02883 0.00000 0.02811 0.03032 2.17216 A20 1.99956 0.01700 0.00000 -0.00789 -0.00905 1.99050 A21 2.15225 0.02946 0.00000 -0.06759 -0.06677 2.08549 A22 2.12153 0.03517 0.00000 -0.05969 -0.05925 2.06228 D1 1.57080 -0.00179 0.00000 -0.11267 -0.11275 1.45805 D2 -1.57080 0.00125 0.00000 -0.08195 -0.08242 -1.65322 D3 -1.57080 -0.00381 0.00000 -0.13728 -0.13711 -1.70791 D4 1.57080 -0.00078 0.00000 -0.10656 -0.10679 1.46401 D5 0.00000 -0.00021 0.00000 -0.00023 -0.00018 -0.00018 D6 3.14159 -0.00229 0.00000 -0.02497 -0.02481 3.11679 D7 3.14159 0.00182 0.00000 0.02438 0.02429 -3.11730 D8 0.00000 -0.00026 0.00000 -0.00036 -0.00033 -0.00033 D9 0.92803 0.00146 0.00000 0.01117 0.01185 0.93987 D10 -2.21356 0.00450 0.00000 0.04190 0.04199 -2.17158 D11 1.57080 -0.00264 0.00000 0.07977 0.08029 1.65108 D12 -1.57080 -0.00056 0.00000 0.10451 0.10480 -1.46599 D13 -1.57080 0.00208 0.00000 0.11324 0.11338 -1.45742 D14 1.57080 0.00416 0.00000 0.13799 0.13789 1.70869 D15 -0.95555 0.00108 0.00000 -0.00988 -0.01043 -0.96598 D16 2.18604 -0.00363 0.00000 -0.04336 -0.04331 2.14273 D17 -1.46823 0.01273 0.00000 0.11388 0.11310 -1.35513 D18 1.55678 -0.01168 0.00000 -0.12424 -0.12321 1.43357 D19 -3.14157 0.01783 0.00000 0.01612 0.01517 -3.12640 D20 0.00003 0.00029 0.00000 -0.00006 -0.00003 -0.00001 D21 0.00000 -0.00006 0.00000 0.00024 0.00026 0.00025 D22 -3.14159 -0.01760 0.00000 -0.01594 -0.01495 3.12665 D23 2.11810 -0.02628 0.00000 -0.02788 -0.02605 2.09205 D24 -1.02347 -0.00973 0.00000 -0.01319 -0.01213 -1.03561 D25 -2.22819 0.02676 0.00000 0.03923 0.03748 -2.19071 D26 0.91341 0.01053 0.00000 0.02427 0.02328 0.93669 Item Value Threshold Converged? Maximum Force 0.268412 0.000450 NO RMS Force 0.056152 0.000300 NO Maximum Displacement 0.157408 0.001800 NO RMS Displacement 0.063072 0.001200 NO Predicted change in Energy=-1.021391D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478908 0.669855 0.189876 2 6 0 -0.346911 1.455947 -0.395621 3 6 0 -0.316327 -1.450741 -0.396610 4 6 0 -1.464113 -0.688791 0.189279 5 1 0 -2.306920 1.194065 0.638243 6 1 0 -0.305820 1.649533 -1.451620 7 1 0 0.494837 -1.785844 0.253555 8 1 0 -2.280587 -1.230929 0.637573 9 1 0 0.456222 1.809626 0.254469 10 1 0 -0.270802 -1.642689 -1.452711 11 6 0 1.643734 -0.660622 0.220142 12 6 0 1.614880 0.678495 0.225671 13 1 0 0.865057 -1.311037 0.677349 14 1 0 2.459524 -1.215536 -0.264697 15 1 0 2.405879 1.271945 -0.254676 16 1 0 0.808370 1.288556 0.688466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497386 0.000000 3 C 2.488471 2.906850 0.000000 4 C 1.358726 2.488001 1.497080 0.000000 5 H 1.077698 2.231389 3.468196 2.111170 0.000000 6 H 2.242858 1.074382 3.274882 3.082523 2.929058 7 H 3.151220 3.411625 1.092243 2.246140 4.108247 8 H 2.110947 3.467837 2.230733 1.077734 2.425137 9 H 2.246770 1.092121 3.413316 3.151828 2.856773 10 H 3.083094 3.274870 1.074368 2.242776 4.070017 11 C 3.394404 2.970134 2.201479 3.108128 4.384329 12 C 3.094007 2.199786 2.941163 3.369123 3.977002 13 H 3.107368 3.205672 1.602677 2.459763 4.042092 14 H 4.390055 3.876860 2.788919 3.984781 5.416685 15 H 3.956224 2.762530 3.852736 4.361011 4.797274 16 H 2.421368 1.593091 3.153741 3.053402 3.117127 6 7 8 9 10 6 H 0.000000 7 H 3.917970 0.000000 8 H 4.069581 2.856288 0.000000 9 H 1.875387 3.595677 4.108754 0.000000 10 H 3.292407 1.875645 2.928834 3.919375 0.000000 11 C 3.454325 1.608479 3.987454 2.741074 2.725499 12 C 2.728608 2.707072 4.357777 1.619498 3.429381 13 H 3.829939 0.736278 3.146915 3.175612 2.436663 14 H 4.155061 2.110410 4.825244 3.665291 3.008076 15 H 2.988068 3.641491 5.387341 2.085543 4.134610 16 H 2.439608 3.120799 3.986483 0.764118 3.787010 11 12 13 14 15 11 C 0.000000 12 C 1.339439 0.000000 13 H 1.112841 2.173588 0.000000 14 H 1.099324 2.131018 1.854426 0.000000 15 H 2.130993 1.099362 3.148746 2.488080 0.000000 16 H 2.171740 1.112120 2.600235 3.147270 1.855216 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 1.487552 0.657351 -0.203898 2 6 0 0.366500 1.452055 0.390959 3 6 0 0.313697 -1.454315 0.392276 4 6 0 1.462372 -0.701142 -0.203143 5 1 0 2.315797 1.175230 -0.659139 6 1 0 0.335661 1.645909 1.447257 7 1 0 -0.505376 -1.783181 -0.251122 8 1 0 2.270926 -1.249491 -0.658187 9 1 0 -0.439275 1.811889 -0.252449 10 1 0 0.275478 -1.645948 1.448724 11 6 0 -1.645317 -0.649206 -0.208199 12 6 0 -1.606270 0.689651 -0.214001 13 1 0 -0.875461 -1.305540 -0.671839 14 1 0 -2.461273 -1.197884 0.283412 15 1 0 -2.388691 1.289115 0.272881 16 1 0 -0.798989 1.293544 -0.683494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7670214 3.2612937 2.1329539 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 141.5044516304 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000210 -0.002398 0.000435 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) = 0.498935127327 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0235 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 0.060276997 0.012774516 -0.041704049 2 6 -0.105024966 -0.028971024 -0.010027827 3 6 -0.107979059 0.027794132 -0.010470181 4 6 0.061379402 -0.011216375 -0.041766614 5 1 -0.005485886 0.011047918 0.010174066 6 1 0.002872739 -0.005940300 -0.010224538 7 1 -0.087722861 -0.134114929 -0.049903056 8 1 -0.005240932 -0.011199982 0.010156434 9 1 -0.078542570 0.129480680 -0.043000243 10 1 0.002689185 0.005940502 -0.010247919 11 6 0.048806143 0.023366844 -0.008763630 12 6 0.047294163 -0.021583594 -0.007734997 13 1 0.088035365 0.074461958 0.114222137 14 1 0.000298966 0.000714380 -0.003895644 15 1 0.000652303 -0.000777079 -0.003592324 16 1 0.077691012 -0.071777647 0.106778387 ------------------------------------------------------------------- Cartesian Forces: Max 0.134114929 RMS 0.054805749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.199677597 RMS 0.041341770 Search for a saddle point. Step number 2 out of a maximum of 74 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 --- -0.15934 -0.00607 0.00103 0.00700 0.00808 Eigenvalues --- 0.01190 0.01702 0.01951 0.02335 0.02437 Eigenvalues --- 0.02728 0.03064 0.04313 0.05583 0.06709 Eigenvalues --- 0.08125 0.08628 0.09520 0.09710 0.10274 Eigenvalues --- 0.10794 0.11037 0.11497 0.11799 0.14439 Eigenvalues --- 0.15367 0.26246 0.27096 0.28091 0.28938 Eigenvalues --- 0.35752 0.35976 0.38231 0.38781 0.40288 Eigenvalues --- 0.40590 0.41324 0.41450 0.54671 0.61531 Eigenvalues --- 0.69067 0.82729 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D23 1 -0.49427 0.46838 -0.38374 -0.36508 0.15215 A15 D25 R12 A19 A13 1 0.14836 -0.13965 0.13874 0.13783 -0.09900 RFO step: Lambda0=1.302050154D-02 Lambda=-1.79540643D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.07282865 RMS(Int)= 0.00387806 Iteration 2 RMS(Cart)= 0.00392195 RMS(Int)= 0.00077581 Iteration 3 RMS(Cart)= 0.00001531 RMS(Int)= 0.00077574 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82965 -0.06041 0.00000 -0.07421 -0.07464 2.75501 R2 2.56762 0.01086 0.00000 0.01377 0.01284 2.58046 R3 2.03655 0.01382 0.00000 0.01291 0.01291 2.04947 R4 2.03029 0.00909 0.00000 0.00741 0.00741 2.03769 R5 2.06381 0.07299 0.00000 0.03293 0.03256 2.09637 R6 2.82907 -0.06144 0.00000 -0.07465 -0.07519 2.75388 R7 2.06404 0.07422 0.00000 0.03319 0.03284 2.09688 R8 2.03026 0.00913 0.00000 0.00736 0.00736 2.03762 R9 2.03662 0.01383 0.00000 0.01299 0.01299 2.04961 R10 1.39136 0.19968 0.00000 0.16850 0.16908 1.56045 R11 1.44397 0.18535 0.00000 0.16791 0.16849 1.61247 R12 2.53117 0.01340 0.00000 0.01923 0.02015 2.55133 R13 2.10297 0.06087 0.00000 0.01952 0.02003 2.12299 R14 2.07742 0.00158 0.00000 0.00221 0.00221 2.07963 R15 2.07749 0.00162 0.00000 0.00227 0.00227 2.07976 R16 2.10160 0.05971 0.00000 0.01814 0.01874 2.12034 A1 2.11360 0.03817 0.00000 0.00841 0.00712 2.12072 A2 2.08077 -0.02423 0.00000 -0.00527 -0.00491 2.07585 A3 2.08856 -0.01398 0.00000 -0.00392 -0.00357 2.08499 A4 2.10346 -0.00202 0.00000 0.01585 0.01564 2.11910 A5 2.08656 0.00047 0.00000 -0.01413 -0.01415 2.07241 A6 2.09277 0.00148 0.00000 -0.00257 -0.00279 2.08998 A7 2.08585 -0.00075 0.00000 -0.01479 -0.01500 2.07085 A8 2.10379 -0.00146 0.00000 0.01615 0.01598 2.11978 A9 2.09307 0.00211 0.00000 -0.00238 -0.00253 2.09054 A10 2.11466 0.03770 0.00000 0.00914 0.00774 2.12241 A11 2.08814 -0.01373 0.00000 -0.00435 -0.00394 2.08420 A12 2.08012 -0.02403 0.00000 -0.00557 -0.00516 2.07496 A13 2.11554 0.00281 0.00000 -0.05086 -0.04865 2.06690 A14 2.04447 0.00842 0.00000 -0.04030 -0.03816 2.00631 A15 2.17433 -0.02060 0.00000 0.03810 0.03974 2.21407 A16 2.12053 0.00830 0.00000 -0.02349 -0.02432 2.09622 A17 1.98824 0.01213 0.00000 -0.01473 -0.01558 1.97266 A18 2.12044 0.00780 0.00000 -0.02355 -0.02442 2.09602 A19 2.17216 -0.01995 0.00000 0.03629 0.03803 2.21018 A20 1.99050 0.01198 0.00000 -0.01286 -0.01375 1.97675 A21 2.08549 0.01977 0.00000 -0.05968 -0.05834 2.02714 A22 2.06228 0.02400 0.00000 -0.05542 -0.05453 2.00775 D1 1.45805 -0.00292 0.00000 -0.14144 -0.14146 1.31659 D2 -1.65322 -0.00035 0.00000 -0.10892 -0.10903 -1.76225 D3 -1.70791 -0.00543 0.00000 -0.17858 -0.17850 -1.88641 D4 1.46401 -0.00286 0.00000 -0.14606 -0.14607 1.31794 D5 -0.00018 -0.00006 0.00000 -0.00076 -0.00065 -0.00083 D6 3.11679 -0.00277 0.00000 -0.03789 -0.03777 3.07901 D7 -3.11730 0.00260 0.00000 0.03656 0.03660 -3.08070 D8 -0.00033 -0.00011 0.00000 -0.00057 -0.00052 -0.00085 D9 0.93987 0.00290 0.00000 0.03269 0.03320 0.97308 D10 -2.17158 0.00551 0.00000 0.06469 0.06475 -2.10683 D11 1.65108 -0.00043 0.00000 0.10665 0.10680 1.75788 D12 -1.46599 0.00213 0.00000 0.14359 0.14371 -1.32229 D13 -1.45742 0.00322 0.00000 0.14201 0.14213 -1.31529 D14 1.70869 0.00578 0.00000 0.17896 0.17904 1.88773 D15 -0.96598 -0.00104 0.00000 -0.03112 -0.03133 -0.99731 D16 2.14273 -0.00474 0.00000 -0.06590 -0.06569 2.07704 D17 -1.35513 0.01254 0.00000 0.11330 0.11293 -1.24220 D18 1.43357 -0.01242 0.00000 -0.12623 -0.12553 1.30804 D19 -3.12640 0.01416 0.00000 0.01134 0.01047 -3.11593 D20 -0.00001 0.00022 0.00000 0.00082 0.00081 0.00081 D21 0.00025 0.00004 0.00000 0.00029 0.00029 0.00055 D22 3.12665 -0.01391 0.00000 -0.01024 -0.00936 3.11728 D23 2.09205 -0.02186 0.00000 -0.01553 -0.01387 2.07818 D24 -1.03561 -0.00868 0.00000 -0.00511 -0.00419 -1.03980 D25 -2.19071 0.02287 0.00000 0.03150 0.02987 -2.16084 D26 0.93669 0.00984 0.00000 0.02155 0.02065 0.95734 Item Value Threshold Converged? Maximum Force 0.199678 0.000450 NO RMS Force 0.041342 0.000300 NO Maximum Displacement 0.197215 0.001800 NO RMS Displacement 0.073578 0.001200 NO Predicted change in Energy=-7.605842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435984 0.673070 0.171315 2 6 0 -0.352270 1.447046 -0.421951 3 6 0 -0.323192 -1.443966 -0.423593 4 6 0 -1.421272 -0.692373 0.170564 5 1 0 -2.241888 1.197552 0.672959 6 1 0 -0.251495 1.545171 -1.491040 7 1 0 0.453689 -1.869057 0.244997 8 1 0 -2.215671 -1.233942 0.672563 9 1 0 0.413654 1.891531 0.246218 10 1 0 -0.220098 -1.539150 -1.492685 11 6 0 1.599162 -0.665114 0.247876 12 6 0 1.571602 0.684693 0.254443 13 1 0 0.865882 -1.356508 0.744256 14 1 0 2.388092 -1.198428 -0.303718 15 1 0 2.337836 1.254949 -0.292304 16 1 0 0.810069 1.336359 0.758787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457888 0.000000 3 C 2.464561 2.891159 0.000000 4 C 1.365523 2.463931 1.457289 0.000000 5 H 1.084532 2.198120 3.444043 2.120761 0.000000 6 H 2.219684 1.078302 3.174826 3.022567 2.960641 7 H 3.168391 3.477201 1.109622 2.214859 4.105286 8 H 2.120344 3.443534 2.197077 1.084606 2.431635 9 H 2.216172 1.109349 3.480967 3.170053 2.777700 10 H 3.023440 3.175107 1.078260 2.219514 4.033259 11 C 3.317937 2.952622 2.180121 3.021545 4.289975 12 C 3.008756 2.177148 2.929362 3.295548 3.870514 13 H 3.121864 3.271673 1.668957 2.449748 4.023249 14 H 4.283890 3.810787 2.725018 3.871987 5.303897 15 H 3.846458 2.700070 3.792420 4.258779 4.680694 16 H 2.414504 1.660550 3.226842 3.072563 3.056317 6 7 8 9 10 6 H 0.000000 7 H 3.894619 0.000000 8 H 4.032696 2.776990 0.000000 9 H 1.892208 3.760801 4.106544 0.000000 10 H 3.084481 1.892714 2.960365 3.898076 0.000000 11 C 3.366618 1.661804 3.880319 2.818131 2.665182 12 C 2.666611 2.787733 4.266078 1.672533 3.347853 13 H 3.829467 0.825754 3.084823 3.316972 2.493314 14 H 3.988043 2.119609 4.706275 3.707921 2.886588 15 H 2.868071 3.687562 5.278255 2.097074 3.973780 16 H 2.496446 3.265835 3.971018 0.853281 3.794591 11 12 13 14 15 11 C 0.000000 12 C 1.350104 0.000000 13 H 1.123440 2.214601 0.000000 14 H 1.100495 2.127050 1.854821 0.000000 15 H 2.126987 1.100563 3.171878 2.453918 0.000000 16 H 2.211242 1.122035 2.693484 3.169261 1.856204 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 1.441075 0.661124 -0.204004 2 6 0 0.374942 1.442919 0.410483 3 6 0 0.323774 -1.447787 0.410971 4 6 0 1.415930 -0.704168 -0.203779 5 1 0 2.241162 1.179803 -0.720765 6 1 0 0.295524 1.541019 1.481373 7 1 0 -0.469068 -1.866434 -0.242784 8 1 0 2.196348 -1.251419 -0.721306 9 1 0 -0.400282 1.893737 -0.242546 10 1 0 0.240559 -1.542972 1.481794 11 6 0 -1.605135 -0.653772 -0.222886 12 6 0 -1.567376 0.695789 -0.229183 13 1 0 -0.886862 -1.350381 -0.733708 14 1 0 -2.387357 -1.181450 0.343483 15 1 0 -2.318554 1.271478 0.332558 16 1 0 -0.810730 1.341990 -0.747714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7228753 3.4025870 2.2045982 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 141.9419323289 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000253 -0.000987 0.000049 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.421368931932 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0198 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 0.040037934 0.016930979 -0.035832912 2 6 -0.073232561 -0.022783038 -0.005881771 3 6 -0.075296674 0.022039595 -0.006330169 4 6 0.040851380 -0.015822964 -0.035669700 5 1 -0.002076696 0.007186960 0.011442767 6 1 0.005705547 -0.007306703 -0.007153414 7 1 -0.075240210 -0.104513164 -0.043423469 8 1 -0.001930018 -0.007261213 0.011419915 9 1 -0.069914122 0.100502389 -0.038962065 10 1 0.005528332 0.007360088 -0.007171862 11 6 0.033326713 0.025814634 -0.005514795 12 6 0.032614632 -0.024831833 -0.004681300 13 1 0.072236160 0.055820473 0.088208106 14 1 0.000487665 0.000656109 -0.002093608 15 1 0.000860520 -0.000706981 -0.001740722 16 1 0.066041399 -0.053085331 0.083385000 ------------------------------------------------------------------- Cartesian Forces: Max 0.104513164 RMS 0.042785091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154244140 RMS 0.031407916 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.15156 0.00102 0.00563 0.00807 0.00888 Eigenvalues --- 0.01189 0.01702 0.01946 0.02327 0.02423 Eigenvalues --- 0.02726 0.03086 0.04308 0.05568 0.06673 Eigenvalues --- 0.08142 0.08614 0.09509 0.09698 0.10270 Eigenvalues --- 0.10786 0.11019 0.11453 0.11796 0.14433 Eigenvalues --- 0.15243 0.25640 0.27013 0.27660 0.28871 Eigenvalues --- 0.35706 0.35975 0.38230 0.38644 0.40276 Eigenvalues --- 0.40590 0.41267 0.41326 0.52151 0.61461 Eigenvalues --- 0.69099 0.82426 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D23 1 0.46823 -0.44860 0.36700 0.35013 -0.17585 D25 A15 A19 R12 D14 1 0.16759 -0.15230 -0.14270 -0.14124 0.14117 RFO step: Lambda0=1.382504168D-02 Lambda=-1.30842842D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.06509295 RMS(Int)= 0.00439433 Iteration 2 RMS(Cart)= 0.00437914 RMS(Int)= 0.00079989 Iteration 3 RMS(Cart)= 0.00003005 RMS(Int)= 0.00079965 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00079965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75501 -0.04344 0.00000 -0.06340 -0.06383 2.69118 R2 2.58046 0.01401 0.00000 0.00795 0.00712 2.58758 R3 2.04947 0.01031 0.00000 0.01506 0.01506 2.06453 R4 2.03769 0.00696 0.00000 0.01011 0.01011 2.04780 R5 2.09637 0.05102 0.00000 0.01760 0.01720 2.11357 R6 2.75388 -0.04396 0.00000 -0.06330 -0.06379 2.69009 R7 2.09688 0.05207 0.00000 0.01868 0.01836 2.11524 R8 2.03762 0.00699 0.00000 0.01012 0.01012 2.04774 R9 2.04961 0.01032 0.00000 0.01509 0.01509 2.06470 R10 1.56045 0.15424 0.00000 0.18141 0.18193 1.74238 R11 1.61247 0.14453 0.00000 0.18222 0.18271 1.79517 R12 2.55133 0.00190 0.00000 0.01604 0.01688 2.56820 R13 2.12299 0.04260 0.00000 0.00832 0.00881 2.13180 R14 2.07963 0.00108 0.00000 0.00130 0.00130 2.08093 R15 2.07976 0.00110 0.00000 0.00132 0.00132 2.08109 R16 2.12034 0.04183 0.00000 0.00658 0.00713 2.12747 A1 2.12072 0.02719 0.00000 0.03009 0.03012 2.15084 A2 2.07585 -0.01659 0.00000 -0.01758 -0.01759 2.05827 A3 2.08499 -0.01077 0.00000 -0.01265 -0.01268 2.07231 A4 2.11910 -0.00013 0.00000 0.00075 0.00093 2.12003 A5 2.07241 -0.00023 0.00000 0.01028 0.00974 2.08215 A6 2.08998 0.00022 0.00000 -0.00979 -0.00965 2.08034 A7 2.07085 -0.00108 0.00000 0.01035 0.00979 2.08064 A8 2.11978 0.00025 0.00000 0.00091 0.00112 2.12090 A9 2.09054 0.00062 0.00000 -0.01002 -0.00984 2.08070 A10 2.12241 0.02684 0.00000 0.03045 0.03041 2.15282 A11 2.08420 -0.01058 0.00000 -0.01253 -0.01251 2.07169 A12 2.07496 -0.01643 0.00000 -0.01804 -0.01802 2.05693 A13 2.06690 0.00274 0.00000 -0.00349 -0.00177 2.06512 A14 2.00631 0.00665 0.00000 0.00297 0.00438 2.01069 A15 2.21407 -0.01471 0.00000 0.03113 0.03345 2.24752 A16 2.09622 0.00573 0.00000 -0.02091 -0.02206 2.07415 A17 1.97266 0.00877 0.00000 -0.01022 -0.01139 1.96127 A18 2.09602 0.00534 0.00000 -0.02120 -0.02238 2.07364 A19 2.21018 -0.01422 0.00000 0.02930 0.03169 2.24187 A20 1.97675 0.00867 0.00000 -0.00813 -0.00933 1.96742 A21 2.02714 0.01673 0.00000 -0.06455 -0.06404 1.96310 A22 2.00775 0.01959 0.00000 -0.05755 -0.05748 1.95027 D1 1.31659 -0.00309 0.00000 -0.01538 -0.01493 1.30166 D2 -1.76225 -0.00048 0.00000 -0.03804 -0.03805 -1.80029 D3 -1.88641 -0.00670 0.00000 -0.01859 -0.01824 -1.90465 D4 1.31794 -0.00410 0.00000 -0.04125 -0.04136 1.27658 D5 -0.00083 0.00001 0.00000 -0.00074 -0.00065 -0.00149 D6 3.07901 -0.00385 0.00000 -0.00366 -0.00372 3.07530 D7 -3.08070 0.00384 0.00000 0.00265 0.00284 -3.07787 D8 -0.00085 -0.00003 0.00000 -0.00028 -0.00023 -0.00108 D9 0.97308 0.00413 0.00000 0.03025 0.03138 1.00446 D10 -2.10683 0.00670 0.00000 0.00760 0.00842 -2.09841 D11 1.75788 0.00002 0.00000 0.03647 0.03656 1.79444 D12 -1.32229 0.00368 0.00000 0.03920 0.03943 -1.28285 D13 -1.31529 0.00337 0.00000 0.01577 0.01540 -1.29989 D14 1.88773 0.00702 0.00000 0.01851 0.01827 1.90600 D15 -0.99731 -0.00269 0.00000 -0.02834 -0.02929 -1.02659 D16 2.07704 -0.00599 0.00000 -0.00758 -0.00820 2.06884 D17 -1.24220 0.00905 0.00000 0.14269 0.14106 -1.10114 D18 1.30804 -0.00921 0.00000 -0.15056 -0.14876 1.15928 D19 -3.11593 0.01124 0.00000 0.00110 0.00043 -3.11550 D20 0.00081 0.00020 0.00000 -0.00037 -0.00036 0.00044 D21 0.00055 0.00007 0.00000 0.00028 0.00030 0.00085 D22 3.11728 -0.01097 0.00000 -0.00119 -0.00049 3.11679 D23 2.07818 -0.01921 0.00000 -0.00809 -0.00672 2.07147 D24 -1.03980 -0.00870 0.00000 -0.00714 -0.00641 -1.04621 D25 -2.16084 0.02048 0.00000 0.01770 0.01641 -2.14443 D26 0.95734 0.01006 0.00000 0.01611 0.01545 0.97279 Item Value Threshold Converged? Maximum Force 0.154244 0.000450 NO RMS Force 0.031408 0.000300 NO Maximum Displacement 0.163974 0.001800 NO RMS Displacement 0.064440 0.001200 NO Predicted change in Energy=-5.491156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395202 0.675345 0.140636 2 6 0 -0.350088 1.467477 -0.414661 3 6 0 -0.320935 -1.464707 -0.416654 4 6 0 -1.380364 -0.693865 0.139993 5 1 0 -2.217272 1.191458 0.642025 6 1 0 -0.229189 1.573773 -1.486286 7 1 0 0.427934 -1.938245 0.267356 8 1 0 -2.190858 -1.227587 0.641986 9 1 0 0.385053 1.960710 0.268877 10 1 0 -0.197827 -1.567783 -1.488308 11 6 0 1.571737 -0.669471 0.264566 12 6 0 1.545081 0.689282 0.271971 13 1 0 0.914360 -1.392056 0.828783 14 1 0 2.302375 -1.182913 -0.379752 15 1 0 2.254605 1.237518 -0.367401 16 1 0 0.858706 1.372897 0.845558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424110 0.000000 3 C 2.458545 2.932329 0.000000 4 C 1.369291 2.457745 1.423532 0.000000 5 H 1.092503 2.163133 3.431050 2.122945 0.000000 6 H 2.194000 1.083650 3.222560 3.018638 2.937404 7 H 3.189159 3.559410 1.119336 2.198783 4.114916 8 H 2.122633 3.430496 2.161841 1.092591 2.419190 9 H 2.199526 1.118452 3.563966 3.190624 2.739175 10 H 3.019733 3.223151 1.083615 2.193967 4.028633 11 C 3.259849 2.953185 2.163023 2.954829 4.238174 12 C 2.943248 2.160721 2.931875 3.238634 3.813715 13 H 3.175180 3.364804 1.755661 2.495528 4.064055 14 H 4.170852 3.749846 2.638660 3.751250 5.206618 15 H 3.727630 2.615251 3.733343 4.147372 4.584620 16 H 2.462437 1.748794 3.322157 3.127741 3.088039 6 7 8 9 10 6 H 0.000000 7 H 3.980118 0.000000 8 H 4.028065 2.739243 0.000000 9 H 1.899372 3.899191 4.115795 0.000000 10 H 3.141713 1.900309 2.937015 3.984684 0.000000 11 C 3.367634 1.708239 3.822441 2.885496 2.647808 12 C 2.649873 2.855160 4.215275 1.721106 3.351217 13 H 3.932352 0.922026 3.115176 3.440160 2.576189 14 H 3.902890 2.121981 4.608154 3.738878 2.761889 15 H 2.744850 3.718214 5.182446 2.103112 3.891088 16 H 2.580963 3.388737 4.012954 0.949965 3.900101 11 12 13 14 15 11 C 0.000000 12 C 1.359034 0.000000 13 H 1.128102 2.244954 0.000000 14 H 1.101181 2.122110 1.852264 0.000000 15 H 2.121862 1.101264 3.184615 2.420934 0.000000 16 H 2.239917 1.125807 2.765563 3.180837 1.854219 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 1.404594 0.657896 -0.192860 2 6 0 0.387735 1.461484 0.397338 3 6 0 0.324112 -1.470155 0.397395 4 6 0 1.373652 -0.711045 -0.193081 5 1 0 2.215737 1.165007 -0.720542 6 1 0 0.303442 1.567719 1.472468 7 1 0 -0.452398 -1.933923 -0.262048 8 1 0 2.160834 -1.253560 -0.722021 9 1 0 -0.363646 1.964257 -0.261131 10 1 0 0.235144 -1.573251 1.472419 11 6 0 -1.580458 -0.651808 -0.220336 12 6 0 -1.538051 0.706547 -0.227273 13 1 0 -0.950573 -1.381288 -0.806610 14 1 0 -2.295489 -1.157518 0.447189 15 1 0 -2.219631 1.262200 0.435661 16 1 0 -0.862922 1.382841 -0.822479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6189016 3.5357246 2.2349335 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 142.0317320803 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000157 -0.002872 0.002052 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.364191687585 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0171 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 0.015394016 0.007442569 -0.021385488 2 6 -0.034444960 -0.013673159 -0.009802814 3 6 -0.035746938 0.013282168 -0.010249569 4 6 0.015770857 -0.006884742 -0.021178470 5 1 -0.000347652 0.003677415 0.010871675 6 1 0.006749812 -0.006542538 -0.004455470 7 1 -0.066826685 -0.079825011 -0.033402425 8 1 -0.000288802 -0.003693864 0.010838548 9 1 -0.063432385 0.076787254 -0.030685706 10 1 0.006582832 0.006618344 -0.004457100 11 6 0.017195680 0.020152789 -0.007337687 12 6 0.016780685 -0.019849144 -0.006683997 13 1 0.061221980 0.044164925 0.065450512 14 1 0.001806614 0.000391058 -0.000247097 15 1 0.002228520 -0.000362131 0.000159778 16 1 0.057356427 -0.041685932 0.062565311 ------------------------------------------------------------------- Cartesian Forces: Max 0.079825011 RMS 0.031696942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114993425 RMS 0.022230663 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13529 0.00101 0.00147 0.00807 0.01188 Eigenvalues --- 0.01330 0.01702 0.01941 0.02272 0.02389 Eigenvalues --- 0.02726 0.03091 0.05031 0.05791 0.06633 Eigenvalues --- 0.08528 0.08604 0.09508 0.09735 0.10264 Eigenvalues --- 0.10770 0.11016 0.11398 0.11795 0.14432 Eigenvalues --- 0.14970 0.20180 0.27374 0.28830 0.29419 Eigenvalues --- 0.35572 0.35972 0.38187 0.38229 0.40205 Eigenvalues --- 0.40590 0.40925 0.41324 0.47463 0.61405 Eigenvalues --- 0.69022 0.81959 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D23 1 -0.42858 0.41356 -0.34649 -0.33179 0.21713 D25 D14 D3 A15 R12 1 -0.21298 -0.17116 0.16860 0.14605 0.14192 RFO step: Lambda0=6.288904554D-03 Lambda=-1.00296165D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.04421221 RMS(Int)= 0.00229934 Iteration 2 RMS(Cart)= 0.00155198 RMS(Int)= 0.00019202 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00019196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69118 -0.01680 0.00000 0.00068 0.00059 2.69177 R2 2.58758 0.00803 0.00000 -0.00067 -0.00088 2.58670 R3 2.06453 0.00699 0.00000 0.01123 0.01123 2.07576 R4 2.04780 0.00452 0.00000 0.00607 0.00607 2.05387 R5 2.11357 0.03110 0.00000 0.00412 0.00401 2.11758 R6 2.69009 -0.01701 0.00000 0.00105 0.00091 2.69099 R7 2.11524 0.03171 0.00000 0.00471 0.00463 2.11987 R8 2.04774 0.00453 0.00000 0.00604 0.00604 2.05377 R9 2.06470 0.00700 0.00000 0.01123 0.01123 2.07593 R10 1.74238 0.11499 0.00000 0.20292 0.20305 1.94543 R11 1.79517 0.10859 0.00000 0.20510 0.20520 2.00038 R12 2.56820 -0.00224 0.00000 0.00654 0.00674 2.57495 R13 2.13180 0.02642 0.00000 0.00028 0.00038 2.13218 R14 2.08093 0.00116 0.00000 0.00221 0.00221 2.08314 R15 2.08109 0.00116 0.00000 0.00226 0.00226 2.08334 R16 2.12747 0.02599 0.00000 -0.00035 -0.00018 2.12728 A1 2.15084 0.01732 0.00000 0.01861 0.01852 2.16937 A2 2.05827 -0.00958 0.00000 -0.01235 -0.01231 2.04595 A3 2.07231 -0.00791 0.00000 -0.00668 -0.00667 2.06565 A4 2.12003 0.00156 0.00000 0.00544 0.00542 2.12545 A5 2.08215 -0.00117 0.00000 -0.00422 -0.00459 2.07756 A6 2.08034 -0.00041 0.00000 -0.00016 -0.00019 2.08015 A7 2.08064 -0.00171 0.00000 -0.00403 -0.00448 2.07616 A8 2.12090 0.00183 0.00000 0.00558 0.00563 2.12653 A9 2.08070 -0.00017 0.00000 -0.00037 -0.00033 2.08036 A10 2.15282 0.01704 0.00000 0.01828 0.01814 2.17096 A11 2.07169 -0.00779 0.00000 -0.00660 -0.00654 2.06515 A12 2.05693 -0.00943 0.00000 -0.01208 -0.01203 2.04491 A13 2.06512 -0.00096 0.00000 -0.03061 -0.03064 2.03449 A14 2.01069 0.00171 0.00000 -0.02357 -0.02377 1.98692 A15 2.24752 -0.00999 0.00000 0.01373 0.01415 2.26167 A16 2.07415 0.00377 0.00000 -0.01025 -0.01058 2.06357 A17 1.96127 0.00612 0.00000 -0.00300 -0.00333 1.95794 A18 2.07364 0.00349 0.00000 -0.01056 -0.01093 2.06272 A19 2.24187 -0.00959 0.00000 0.01373 0.01420 2.25608 A20 1.96742 0.00599 0.00000 -0.00267 -0.00303 1.96439 A21 1.96310 0.01028 0.00000 -0.03619 -0.03617 1.92693 A22 1.95027 0.01169 0.00000 -0.03555 -0.03581 1.91446 D1 1.30166 -0.00316 0.00000 -0.02305 -0.02282 1.27884 D2 -1.80029 -0.00248 0.00000 -0.05451 -0.05429 -1.85458 D3 -1.90465 -0.00664 0.00000 -0.03119 -0.03106 -1.93571 D4 1.27658 -0.00595 0.00000 -0.06265 -0.06253 1.21406 D5 -0.00149 -0.00002 0.00000 -0.00102 -0.00093 -0.00241 D6 3.07530 -0.00359 0.00000 -0.00894 -0.00901 3.06629 D7 -3.07787 0.00353 0.00000 0.00738 0.00758 -3.07029 D8 -0.00108 -0.00004 0.00000 -0.00055 -0.00050 -0.00159 D9 1.00446 0.00602 0.00000 0.05536 0.05562 1.06008 D10 -2.09841 0.00664 0.00000 0.02449 0.02485 -2.07356 D11 1.79444 0.00209 0.00000 0.05218 0.05203 1.84647 D12 -1.28285 0.00558 0.00000 0.05986 0.05985 -1.22300 D13 -1.29989 0.00332 0.00000 0.02283 0.02269 -1.27720 D14 1.90600 0.00682 0.00000 0.03052 0.03051 1.93651 D15 -1.02659 -0.00503 0.00000 -0.05335 -0.05341 -1.08000 D16 2.06884 -0.00618 0.00000 -0.02453 -0.02469 2.04415 D17 -1.10114 0.00779 0.00000 0.10768 0.10735 -0.99378 D18 1.15928 -0.00826 0.00000 -0.11492 -0.11450 1.04477 D19 -3.11550 0.00558 0.00000 -0.02610 -0.02612 3.14157 D20 0.00044 0.00013 0.00000 0.00019 0.00017 0.00062 D21 0.00085 0.00004 0.00000 -0.00009 -0.00008 0.00077 D22 3.11679 -0.00541 0.00000 0.02620 0.02621 -3.14018 D23 2.07147 -0.01277 0.00000 0.01362 0.01378 2.08525 D24 -1.04621 -0.00751 0.00000 -0.01091 -0.01089 -1.05710 D25 -2.14443 0.01407 0.00000 -0.00390 -0.00405 -2.14848 D26 0.97279 0.00888 0.00000 0.02095 0.02093 0.99373 Item Value Threshold Converged? Maximum Force 0.114993 0.000450 NO RMS Force 0.022231 0.000300 NO Maximum Displacement 0.129810 0.001800 NO RMS Displacement 0.044477 0.001200 NO Predicted change in Energy=-4.300288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378637 0.675004 0.125479 2 6 0 -0.345758 1.488534 -0.422527 3 6 0 -0.317425 -1.487010 -0.424761 4 6 0 -1.364336 -0.693747 0.125259 5 1 0 -2.203960 1.187978 0.637616 6 1 0 -0.207949 1.592977 -1.495544 7 1 0 0.392733 -2.006937 0.270766 8 1 0 -2.178235 -1.223576 0.638706 9 1 0 0.347558 2.028769 0.272556 10 1 0 -0.178363 -1.588717 -1.497828 11 6 0 1.557886 -0.670797 0.274099 12 6 0 1.531805 0.691527 0.282924 13 1 0 0.958286 -1.405350 0.885637 14 1 0 2.253453 -1.174606 -0.416944 15 1 0 2.207277 1.229717 -0.402279 16 1 0 0.903779 1.388068 0.905531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424423 0.000000 3 C 2.470474 2.975680 0.000000 4 C 1.368825 2.469801 1.424012 0.000000 5 H 1.098447 2.160360 3.441398 2.123291 0.000000 6 H 2.200204 1.086859 3.262649 3.032051 2.949315 7 H 3.217400 3.639278 1.121787 2.198393 4.133385 8 H 2.123056 3.440891 2.159392 1.098535 2.411691 9 H 2.198650 1.120573 3.645430 3.219374 2.711171 10 H 3.033186 3.264011 1.086810 2.200435 4.046381 11 C 3.233641 2.961733 2.161342 2.926099 4.211731 12 C 2.914744 2.158269 2.943891 3.214261 3.785262 13 H 3.219771 3.433132 1.830642 2.545413 4.097154 14 H 4.111855 3.721323 2.589801 3.689661 5.153875 15 H 3.666745 2.566201 3.708805 4.090773 4.532344 16 H 2.515227 1.826246 3.395157 3.176023 3.125678 6 7 8 9 10 6 H 0.000000 7 H 4.054633 0.000000 8 H 4.045988 2.712731 0.000000 9 H 1.903859 4.035959 4.134180 0.000000 10 H 3.181832 1.904989 2.949169 4.061657 0.000000 11 C 3.372607 1.772812 3.794351 2.958471 2.645158 12 C 2.646186 2.929052 4.190298 1.786271 3.360843 13 H 4.002510 1.029478 3.151473 3.541473 2.646980 14 H 3.857640 2.151278 4.555947 3.790706 2.693237 15 H 2.675912 3.771139 5.131765 2.133645 3.851633 16 H 2.653881 3.491440 4.048542 1.058554 3.975980 11 12 13 14 15 11 C 0.000000 12 C 1.362603 0.000000 13 H 1.128302 2.255899 0.000000 14 H 1.102350 2.119680 1.851328 0.000000 15 H 2.119234 1.102458 3.187834 2.404811 0.000000 16 H 2.250664 1.125710 2.794021 3.183999 1.853253 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 1.389392 0.655765 -0.190823 2 6 0 0.390759 1.481819 0.400235 3 6 0 0.322931 -1.493088 0.399373 4 6 0 1.356890 -0.712674 -0.191975 5 1 0 2.199790 1.158775 -0.735636 6 1 0 0.298440 1.585958 1.478148 7 1 0 -0.421991 -2.002190 -0.267194 8 1 0 2.141940 -1.252220 -0.739119 9 1 0 -0.323205 2.032559 -0.265063 10 1 0 0.226618 -1.595063 1.477093 11 6 0 -1.568411 -0.650734 -0.220840 12 6 0 -1.524580 0.711141 -0.228779 13 1 0 -1.004208 -1.391953 -0.857498 14 1 0 -2.241720 -1.146650 0.497420 15 1 0 -2.164181 1.256875 0.484313 16 1 0 -0.913378 1.400532 -0.875615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5086210 3.5885113 2.2369938 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 141.6974348816 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000208 -0.001547 0.000762 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.320096190498 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0150 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 0.012832081 0.009675086 -0.019061582 2 6 -0.021013721 -0.017711770 -0.002645636 3 6 -0.021965514 0.017408608 -0.002919796 4 6 0.013194863 -0.009282734 -0.018955402 5 1 0.001892109 0.001704014 0.008977978 6 1 0.006080377 -0.006214302 -0.001896121 7 1 -0.058314808 -0.061937304 -0.026559106 8 1 0.001925534 -0.001667968 0.008924902 9 1 -0.056284561 0.059684775 -0.025195230 10 1 0.005911011 0.006296137 -0.001894026 11 6 0.005776972 0.010774374 -0.008025851 12 6 0.005497303 -0.010887451 -0.007596418 13 1 0.050988055 0.037226550 0.047978681 14 1 0.002123759 0.000377480 0.000937706 15 1 0.002604921 -0.000317970 0.001358697 16 1 0.048751621 -0.035127524 0.046571202 ------------------------------------------------------------------- Cartesian Forces: Max 0.061937304 RMS 0.025387448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084373962 RMS 0.016200429 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13034 0.00099 0.00550 0.00807 0.01185 Eigenvalues --- 0.01701 0.01843 0.01935 0.02353 0.02512 Eigenvalues --- 0.02724 0.03082 0.05312 0.06205 0.06637 Eigenvalues --- 0.08371 0.08593 0.09504 0.09672 0.10254 Eigenvalues --- 0.10739 0.10959 0.11361 0.11797 0.13738 Eigenvalues --- 0.14441 0.17127 0.27227 0.28088 0.28832 Eigenvalues --- 0.35537 0.35968 0.38136 0.38225 0.40172 Eigenvalues --- 0.40589 0.40723 0.41323 0.47338 0.61382 Eigenvalues --- 0.68864 0.81923 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D23 1 0.41035 -0.39877 0.34144 0.32586 -0.22908 D25 D14 D3 R12 A15 1 0.22812 0.18987 -0.18809 -0.14364 -0.14306 RFO step: Lambda0=2.382956379D-03 Lambda=-7.97149330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.03622655 RMS(Int)= 0.00172149 Iteration 2 RMS(Cart)= 0.00139446 RMS(Int)= 0.00019040 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00019038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69177 -0.01948 0.00000 -0.03562 -0.03554 2.65623 R2 2.58670 0.00268 0.00000 0.00222 0.00234 2.58904 R3 2.07576 0.00356 0.00000 0.00689 0.00689 2.08266 R4 2.05387 0.00205 0.00000 0.00402 0.00402 2.05789 R5 2.11758 0.01663 0.00000 -0.00309 -0.00304 2.11454 R6 2.69099 -0.01964 0.00000 -0.03577 -0.03572 2.65528 R7 2.11987 0.01687 0.00000 -0.00321 -0.00314 2.11673 R8 2.05377 0.00204 0.00000 0.00399 0.00399 2.05776 R9 2.07593 0.00355 0.00000 0.00688 0.00688 2.08281 R10 1.94543 0.08437 0.00000 0.19835 0.19829 2.14372 R11 2.00038 0.08048 0.00000 0.20109 0.20100 2.20138 R12 2.57495 -0.00188 0.00000 0.00438 0.00426 2.57921 R13 2.13218 0.01397 0.00000 -0.00585 -0.00594 2.12624 R14 2.08314 0.00058 0.00000 0.00040 0.00040 2.08354 R15 2.08334 0.00060 0.00000 0.00045 0.00045 2.08379 R16 2.12728 0.01384 0.00000 -0.00573 -0.00579 2.12150 A1 2.16937 0.01178 0.00000 0.01311 0.01336 2.18272 A2 2.04595 -0.00646 0.00000 -0.00454 -0.00467 2.04129 A3 2.06565 -0.00543 0.00000 -0.00879 -0.00892 2.05672 A4 2.12545 0.00073 0.00000 0.00366 0.00353 2.12898 A5 2.07756 -0.00016 0.00000 0.00303 0.00273 2.08029 A6 2.08015 -0.00056 0.00000 -0.00644 -0.00656 2.07359 A7 2.07616 -0.00046 0.00000 0.00351 0.00317 2.07933 A8 2.12653 0.00090 0.00000 0.00369 0.00360 2.13013 A9 2.08036 -0.00041 0.00000 -0.00667 -0.00676 2.07361 A10 2.17096 0.01164 0.00000 0.01301 0.01323 2.18418 A11 2.06515 -0.00536 0.00000 -0.00878 -0.00889 2.05626 A12 2.04491 -0.00639 0.00000 -0.00444 -0.00455 2.04035 A13 2.03449 -0.00400 0.00000 -0.04838 -0.04885 1.98563 A14 1.98692 -0.00222 0.00000 -0.04292 -0.04349 1.94343 A15 2.26167 -0.00802 0.00000 -0.00436 -0.00448 2.25719 A16 2.06357 0.00328 0.00000 0.00009 -0.00006 2.06351 A17 1.95794 0.00474 0.00000 0.00424 0.00408 1.96202 A18 2.06272 0.00312 0.00000 0.00017 -0.00001 2.06270 A19 2.25608 -0.00775 0.00000 -0.00431 -0.00441 2.25167 A20 1.96439 0.00463 0.00000 0.00413 0.00394 1.96833 A21 1.92693 0.00357 0.00000 -0.03187 -0.03233 1.89460 A22 1.91446 0.00422 0.00000 -0.03284 -0.03342 1.88104 D1 1.27884 -0.00368 0.00000 -0.02390 -0.02376 1.25508 D2 -1.85458 -0.00545 0.00000 -0.05944 -0.05933 -1.91391 D3 -1.93571 -0.00581 0.00000 -0.02794 -0.02787 -1.96358 D4 1.21406 -0.00758 0.00000 -0.06349 -0.06344 1.15062 D5 -0.00241 -0.00001 0.00000 -0.00040 -0.00035 -0.00277 D6 3.06629 -0.00220 0.00000 -0.00417 -0.00420 3.06209 D7 -3.07029 0.00217 0.00000 0.00352 0.00361 -3.06667 D8 -0.00159 -0.00002 0.00000 -0.00026 -0.00023 -0.00182 D9 1.06008 0.00748 0.00000 0.05967 0.05971 1.11979 D10 -2.07356 0.00575 0.00000 0.02502 0.02524 -2.04832 D11 1.84647 0.00519 0.00000 0.05831 0.05824 1.90471 D12 -1.22300 0.00733 0.00000 0.06222 0.06223 -1.16078 D13 -1.27720 0.00376 0.00000 0.02358 0.02348 -1.25372 D14 1.93651 0.00591 0.00000 0.02749 0.02747 1.96398 D15 -1.08000 -0.00685 0.00000 -0.05865 -0.05859 -1.13860 D16 2.04415 -0.00545 0.00000 -0.02475 -0.02487 2.01928 D17 -0.99378 0.00774 0.00000 0.07500 0.07487 -0.91891 D18 1.04477 -0.00838 0.00000 -0.08012 -0.07995 0.96482 D19 3.14157 0.00163 0.00000 -0.03542 -0.03522 3.10635 D20 0.00062 0.00008 0.00000 -0.00002 -0.00003 0.00059 D21 0.00077 -0.00001 0.00000 -0.00061 -0.00061 0.00016 D22 -3.14018 -0.00155 0.00000 0.03479 0.03458 -3.10560 D23 2.08525 -0.00738 0.00000 0.02281 0.02247 2.10772 D24 -1.05710 -0.00583 0.00000 -0.01031 -0.01051 -1.06761 D25 -2.14848 0.00856 0.00000 -0.01616 -0.01581 -2.16429 D26 0.99373 0.00709 0.00000 0.01763 0.01783 1.01156 Item Value Threshold Converged? Maximum Force 0.084374 0.000450 NO RMS Force 0.016200 0.000300 NO Maximum Displacement 0.103869 0.001800 NO RMS Displacement 0.036570 0.001200 NO Predicted change in Energy=-3.417967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356657 0.675728 0.111624 2 6 0 -0.345774 1.493597 -0.422197 3 6 0 -0.317952 -1.492626 -0.424153 4 6 0 -1.342567 -0.694260 0.111678 5 1 0 -2.187508 1.181942 0.629356 6 1 0 -0.189949 1.591728 -1.495501 7 1 0 0.350252 -2.061902 0.271627 8 1 0 -2.162159 -1.216992 0.631118 9 1 0 0.303490 2.082840 0.273024 10 1 0 -0.161492 -1.588359 -1.497514 11 6 0 1.547189 -0.671783 0.274388 12 6 0 1.521502 0.692797 0.284350 13 1 0 0.994660 -1.400186 0.930226 14 1 0 2.214385 -1.175618 -0.444394 15 1 0 2.169330 1.231105 -0.427323 16 1 0 0.941365 1.383821 0.952382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405616 0.000000 3 C 2.463275 2.986353 0.000000 4 C 1.370061 2.462790 1.405111 0.000000 5 H 1.102095 2.143566 3.429057 2.121803 0.000000 6 H 2.187032 1.088987 3.267630 3.022795 2.945027 7 H 3.230133 3.688824 1.120126 2.182124 4.134093 8 H 2.121579 3.428705 2.142584 1.102178 2.399068 9 H 2.182224 1.118966 3.695429 3.232309 2.672763 10 H 3.023877 3.269360 1.088921 2.187201 4.037683 11 C 3.205402 2.959292 2.154180 2.894420 4.184526 12 C 2.883387 2.151095 2.943066 3.186947 3.757000 13 H 3.241638 3.464071 1.888342 2.575069 4.109026 14 H 4.060662 3.698596 2.552182 3.632193 5.107610 15 H 3.609916 2.528771 3.688535 4.041160 4.483417 16 H 2.547386 1.886332 3.428509 3.200243 3.151976 6 7 8 9 10 6 H 0.000000 7 H 4.094334 0.000000 8 H 4.037452 2.674942 0.000000 9 H 1.900619 4.145006 4.134797 0.000000 10 H 3.180215 1.901574 2.944767 4.102281 0.000000 11 C 3.357624 1.834420 3.766134 3.022373 2.626659 12 C 2.627739 2.993385 4.163759 1.848215 3.348310 13 H 4.029764 1.134409 3.176244 3.611246 2.695555 14 H 3.813640 2.184760 4.506946 3.844964 2.631389 15 H 2.614815 3.826418 5.086774 2.167325 3.811485 16 H 2.704668 3.561721 4.061933 1.164920 4.006512 11 12 13 14 15 11 C 0.000000 12 C 1.364858 0.000000 13 H 1.125159 2.252841 0.000000 14 H 1.102563 2.121822 1.851415 0.000000 15 H 2.121424 1.102695 3.185354 2.407204 0.000000 16 H 2.247712 1.122648 2.784605 3.181554 1.853323 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 1.370791 0.653586 -0.186544 2 6 0 0.398867 1.485830 0.395255 3 6 0 0.324425 -1.499594 0.393676 4 6 0 1.335271 -0.716013 -0.188157 5 1 0 2.184380 1.148024 -0.741717 6 1 0 0.294890 1.583854 1.474825 7 1 0 -0.384371 -2.056769 -0.271038 8 1 0 2.121428 -1.250214 -0.746175 9 1 0 -0.272852 2.086736 -0.267912 10 1 0 0.216782 -1.595401 1.473019 11 6 0 -1.558224 -0.648190 -0.215614 12 6 0 -1.511673 0.715844 -0.224557 13 1 0 -1.048395 -1.383561 -0.897733 14 1 0 -2.198930 -1.143268 0.532744 15 1 0 -2.117055 1.262495 0.517482 16 1 0 -0.952621 1.399324 -0.917850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4742439 3.6533337 2.2539117 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 141.7708174764 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000112 -0.001672 0.001160 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.284873827813 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0134 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 -0.001208533 0.005429461 -0.012020451 2 6 -0.003682831 -0.009647513 -0.005016833 3 6 -0.004079116 0.009516174 -0.005372433 4 6 -0.001084185 -0.005260508 -0.011824014 5 1 0.002799105 0.000508274 0.009080657 6 1 0.006701396 -0.006135221 -0.001169584 7 1 -0.051771376 -0.051981294 -0.022483056 8 1 0.002805666 -0.000449834 0.009035204 9 1 -0.050503963 0.050235222 -0.021926661 10 1 0.006528447 0.006229243 -0.001189211 11 6 0.000832679 0.006747451 -0.007366633 12 6 0.000701683 -0.006965475 -0.007060004 13 1 0.044057792 0.032435863 0.037339640 14 1 0.002333014 0.000463464 0.001399767 15 1 0.002853042 -0.000411505 0.001814234 16 1 0.042717179 -0.030713803 0.036759378 ------------------------------------------------------------------- Cartesian Forces: Max 0.051981294 RMS 0.020979714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067811799 RMS 0.012673359 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12791 0.00098 0.00644 0.00807 0.01182 Eigenvalues --- 0.01368 0.01702 0.01927 0.02354 0.02538 Eigenvalues --- 0.02724 0.03087 0.05002 0.05988 0.06519 Eigenvalues --- 0.08480 0.08584 0.09502 0.09704 0.10240 Eigenvalues --- 0.10669 0.10884 0.11344 0.11795 0.12644 Eigenvalues --- 0.14437 0.15847 0.27243 0.28460 0.28827 Eigenvalues --- 0.35467 0.35962 0.37998 0.38218 0.40133 Eigenvalues --- 0.40588 0.40669 0.41323 0.46400 0.61349 Eigenvalues --- 0.68808 0.81763 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D25 1 0.40394 -0.39384 0.33560 0.31939 0.23158 D23 D14 D3 R12 D26 1 -0.23141 0.19592 -0.19464 -0.14370 0.14319 RFO step: Lambda0=1.169139812D-03 Lambda=-7.19907723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.03193659 RMS(Int)= 0.00137281 Iteration 2 RMS(Cart)= 0.00125605 RMS(Int)= 0.00014918 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00014917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65623 -0.00359 0.00000 0.01372 0.01377 2.67000 R2 2.58904 0.00363 0.00000 0.00031 0.00036 2.58940 R3 2.08266 0.00239 0.00000 0.00368 0.00368 2.08633 R4 2.05789 0.00156 0.00000 0.00218 0.00218 2.06007 R5 2.11454 0.01015 0.00000 -0.00916 -0.00914 2.10539 R6 2.65528 -0.00351 0.00000 0.01455 0.01456 2.66984 R7 2.11673 0.01021 0.00000 -0.00946 -0.00942 2.10731 R8 2.05776 0.00156 0.00000 0.00214 0.00214 2.05990 R9 2.08281 0.00239 0.00000 0.00363 0.00363 2.08645 R10 2.14372 0.06781 0.00000 0.20136 0.20134 2.34506 R11 2.20138 0.06535 0.00000 0.20467 0.20463 2.40601 R12 2.57921 -0.00134 0.00000 0.00359 0.00353 2.58274 R13 2.12624 0.00876 0.00000 -0.00886 -0.00891 2.11734 R14 2.08354 0.00029 0.00000 0.00029 0.00029 2.08383 R15 2.08379 0.00030 0.00000 0.00032 0.00032 2.08411 R16 2.12150 0.00875 0.00000 -0.00856 -0.00858 2.11292 A1 2.18272 0.00699 0.00000 0.00379 0.00385 2.18658 A2 2.04129 -0.00340 0.00000 -0.00311 -0.00315 2.03814 A3 2.05672 -0.00372 0.00000 -0.00112 -0.00117 2.05555 A4 2.12898 0.00124 0.00000 0.00276 0.00268 2.13166 A5 2.08029 -0.00059 0.00000 -0.00479 -0.00504 2.07525 A6 2.07359 -0.00070 0.00000 0.00130 0.00122 2.07482 A7 2.07933 -0.00083 0.00000 -0.00479 -0.00506 2.07427 A8 2.13013 0.00138 0.00000 0.00283 0.00277 2.13290 A9 2.07361 -0.00057 0.00000 0.00152 0.00147 2.07507 A10 2.18418 0.00688 0.00000 0.00359 0.00363 2.18782 A11 2.05626 -0.00367 0.00000 -0.00099 -0.00102 2.05523 A12 2.04035 -0.00333 0.00000 -0.00303 -0.00306 2.03729 A13 1.98563 -0.00513 0.00000 -0.05006 -0.05049 1.93515 A14 1.94343 -0.00379 0.00000 -0.04527 -0.04579 1.89764 A15 2.25719 -0.00542 0.00000 -0.00356 -0.00366 2.25353 A16 2.06351 0.00211 0.00000 -0.00130 -0.00145 2.06206 A17 1.96202 0.00330 0.00000 0.00400 0.00385 1.96587 A18 2.06270 0.00200 0.00000 -0.00128 -0.00144 2.06126 A19 2.25167 -0.00522 0.00000 -0.00356 -0.00362 2.24805 A20 1.96833 0.00321 0.00000 0.00395 0.00377 1.97211 A21 1.89460 0.00205 0.00000 -0.02750 -0.02784 1.86676 A22 1.88104 0.00225 0.00000 -0.02930 -0.02973 1.85132 D1 1.25508 -0.00407 0.00000 -0.03560 -0.03551 1.21957 D2 -1.91391 -0.00632 0.00000 -0.06691 -0.06674 -1.98065 D3 -1.96358 -0.00623 0.00000 -0.04257 -0.04255 -2.00613 D4 1.15062 -0.00848 0.00000 -0.07388 -0.07378 1.07684 D5 -0.00277 0.00000 0.00000 -0.00030 -0.00027 -0.00303 D6 3.06209 -0.00218 0.00000 -0.00736 -0.00742 3.05467 D7 -3.06667 0.00216 0.00000 0.00680 0.00691 -3.05976 D8 -0.00182 -0.00002 0.00000 -0.00026 -0.00024 -0.00206 D9 1.11979 0.00769 0.00000 0.05673 0.05675 1.17654 D10 -2.04832 0.00555 0.00000 0.02645 0.02657 -2.02175 D11 1.90471 0.00611 0.00000 0.06568 0.06554 1.97025 D12 -1.16078 0.00829 0.00000 0.07261 0.07255 -1.08823 D13 -1.25372 0.00412 0.00000 0.03532 0.03527 -1.21845 D14 1.96398 0.00630 0.00000 0.04225 0.04227 2.00625 D15 -1.13860 -0.00720 0.00000 -0.05545 -0.05538 -1.19397 D16 2.01928 -0.00530 0.00000 -0.02609 -0.02613 1.99315 D17 -0.91891 0.00626 0.00000 0.06031 0.06027 -0.85864 D18 0.96482 -0.00680 0.00000 -0.06448 -0.06438 0.90044 D19 3.10635 -0.00042 0.00000 -0.03363 -0.03346 3.07289 D20 0.00059 0.00004 0.00000 -0.00040 -0.00039 0.00020 D21 0.00016 -0.00003 0.00000 -0.00064 -0.00064 -0.00048 D22 -3.10560 0.00043 0.00000 0.03259 0.03243 -3.07317 D23 2.10772 -0.00444 0.00000 0.01973 0.01948 2.12720 D24 -1.06761 -0.00481 0.00000 -0.01179 -0.01195 -1.07957 D25 -2.16429 0.00555 0.00000 -0.01281 -0.01254 -2.17683 D26 1.01156 0.00601 0.00000 0.01904 0.01922 1.03078 Item Value Threshold Converged? Maximum Force 0.067812 0.000450 NO RMS Force 0.012673 0.000300 NO Maximum Displacement 0.103268 0.001800 NO RMS Displacement 0.032226 0.001200 NO Predicted change in Energy=-2.949820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353204 0.675723 0.108329 2 6 0 -0.341820 1.501886 -0.430973 3 6 0 -0.314241 -1.501793 -0.432871 4 6 0 -1.339441 -0.694460 0.108641 5 1 0 -2.180083 1.182040 0.636362 6 1 0 -0.167096 1.579064 -1.504250 7 1 0 0.308295 -2.116549 0.258547 8 1 0 -2.155082 -1.216750 0.638715 9 1 0 0.260133 2.136415 0.259174 10 1 0 -0.139665 -1.576836 -1.506235 11 6 0 1.541313 -0.672351 0.278063 12 6 0 1.516440 0.694104 0.289310 13 1 0 1.029083 -1.394374 0.964869 14 1 0 2.189534 -1.174787 -0.459059 15 1 0 2.146452 1.231162 -0.439364 16 1 0 0.977500 1.379338 0.989429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412901 0.000000 3 C 2.472634 3.003806 0.000000 4 C 1.370252 2.471915 1.412818 0.000000 5 H 1.104040 2.149585 3.439125 2.122833 0.000000 6 H 2.196199 1.090141 3.265147 3.024024 2.965124 7 H 3.252681 3.740476 1.115139 2.181707 4.149152 8 H 2.122680 3.438478 2.149009 1.104100 2.398921 9 H 2.181566 1.114127 3.747718 3.255019 2.647216 10 H 3.025478 3.267351 1.090055 2.196787 4.045420 11 C 3.197553 2.962470 2.153249 2.885816 4.173240 12 C 2.875404 2.150453 2.948712 3.180693 3.744703 13 H 3.270207 3.495150 1.941580 2.613984 4.128507 14 H 4.036992 3.684171 2.525175 3.606475 5.084105 15 H 3.585537 2.502970 3.677512 4.019923 4.458531 16 H 2.589130 1.942464 3.463012 3.231817 3.183381 6 7 8 9 10 6 H 0.000000 7 H 4.122015 0.000000 8 H 4.044869 2.649980 0.000000 9 H 1.898112 4.253237 4.149823 0.000000 10 H 3.156020 1.899056 2.965195 4.130949 0.000000 11 C 3.341283 1.899058 3.753635 3.087223 2.612947 12 C 2.614251 3.059466 4.153736 1.912975 3.335241 13 H 4.045828 1.240953 3.205750 3.681814 2.739638 14 H 3.772244 2.222822 4.481357 3.899038 2.585225 15 H 2.570510 3.882405 5.065345 2.205819 3.774837 16 H 2.751078 3.633628 4.083595 1.273206 4.026830 11 12 13 14 15 11 C 0.000000 12 C 1.366728 0.000000 13 H 1.120446 2.248475 0.000000 14 H 1.102715 2.122702 1.849983 0.000000 15 H 2.122324 1.102866 3.180224 2.406415 0.000000 16 H 2.243514 1.118109 2.774300 3.176586 1.851987 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 1.367446 0.653420 -0.188052 2 6 0 0.397082 1.494000 0.401956 3 6 0 0.321957 -1.508866 0.399647 4 6 0 1.331938 -0.716370 -0.190223 5 1 0 2.175256 1.148028 -0.755246 6 1 0 0.276660 1.571097 1.482679 7 1 0 -0.343545 -2.111912 -0.261396 8 1 0 2.112098 -1.250055 -0.760806 9 1 0 -0.227973 2.139752 -0.256518 10 1 0 0.199270 -1.583973 1.480168 11 6 0 -1.552950 -0.648412 -0.217461 12 6 0 -1.506975 0.717507 -0.227390 13 1 0 -1.086681 -1.376609 -0.930008 14 1 0 -2.171986 -1.142506 0.549771 15 1 0 -2.091742 1.262508 0.532434 16 1 0 -0.992351 1.396001 -0.951942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4192290 3.6649699 2.2521227 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 141.5104792148 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000271 0.000117 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) = 0.255249734453 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0120 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 0.003735555 0.009387028 -0.014038776 2 6 -0.004007094 -0.016584536 0.001543955 3 6 -0.004587868 0.016658637 0.001358878 4 6 0.004101737 -0.009398302 -0.014011556 5 1 0.003822621 -0.000033170 0.007834384 6 1 0.005794005 -0.005874657 -0.000034565 7 1 -0.046153310 -0.045053265 -0.020370911 8 1 0.003828092 0.000108107 0.007774824 9 1 -0.045201837 0.043505237 -0.020126906 10 1 0.005599703 0.005949464 -0.000053054 11 6 -0.004108116 0.002122041 -0.007984513 12 6 -0.004229140 -0.002403593 -0.007803989 13 1 0.038414250 0.029100148 0.031184489 14 1 0.002517608 0.000415770 0.001702615 15 1 0.003027021 -0.000360898 0.002116323 16 1 0.037446772 -0.027538013 0.030908803 ------------------------------------------------------------------- Cartesian Forces: Max 0.046153310 RMS 0.018819402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054102715 RMS 0.010545942 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12780 0.00096 0.00596 0.00807 0.01177 Eigenvalues --- 0.01411 0.01702 0.01916 0.02346 0.02488 Eigenvalues --- 0.02722 0.03080 0.05042 0.06180 0.06546 Eigenvalues --- 0.08190 0.08573 0.09497 0.09640 0.10223 Eigenvalues --- 0.10594 0.10769 0.11329 0.11785 0.11978 Eigenvalues --- 0.14435 0.15676 0.27195 0.28447 0.28830 Eigenvalues --- 0.35452 0.35958 0.37979 0.38211 0.40116 Eigenvalues --- 0.40587 0.40645 0.41322 0.46434 0.61311 Eigenvalues --- 0.68762 0.81762 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D25 1 -0.40334 0.39393 -0.33270 -0.31667 -0.23945 D23 D14 D3 D26 R12 1 0.23869 -0.19691 0.19596 -0.14651 0.14400 RFO step: Lambda0=1.540247857D-04 Lambda=-6.62076334D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.03087774 RMS(Int)= 0.00118652 Iteration 2 RMS(Cart)= 0.00170818 RMS(Int)= 0.00023076 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00023075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67000 -0.01292 0.00000 -0.03552 -0.03537 2.63463 R2 2.58940 0.00052 0.00000 0.00695 0.00719 2.59659 R3 2.08633 0.00087 0.00000 0.00210 0.00210 2.08843 R4 2.06007 0.00055 0.00000 0.00212 0.00212 2.06219 R5 2.10539 0.00570 0.00000 -0.00486 -0.00472 2.10067 R6 2.66984 -0.01318 0.00000 -0.03638 -0.03625 2.63359 R7 2.10731 0.00562 0.00000 -0.00589 -0.00574 2.10157 R8 2.05990 0.00054 0.00000 0.00211 0.00211 2.06202 R9 2.08645 0.00085 0.00000 0.00211 0.00211 2.08855 R10 2.34506 0.05410 0.00000 0.19423 0.19410 2.53916 R11 2.40601 0.05228 0.00000 0.19648 0.19634 2.60235 R12 2.58274 -0.00043 0.00000 0.00009 -0.00015 2.58259 R13 2.11734 0.00442 0.00000 -0.00739 -0.00755 2.10978 R14 2.08383 0.00015 0.00000 -0.00064 -0.00064 2.08319 R15 2.08411 0.00016 0.00000 -0.00065 -0.00065 2.08347 R16 2.11292 0.00447 0.00000 -0.00632 -0.00646 2.10646 A1 2.18658 0.00539 0.00000 0.00248 0.00284 2.18942 A2 2.03814 -0.00282 0.00000 0.00307 0.00288 2.04103 A3 2.05555 -0.00263 0.00000 -0.00582 -0.00600 2.04955 A4 2.13166 0.00015 0.00000 0.00327 0.00314 2.13480 A5 2.07525 0.00026 0.00000 0.00177 0.00157 2.07682 A6 2.07482 -0.00061 0.00000 -0.00667 -0.00679 2.06803 A7 2.07427 0.00013 0.00000 0.00192 0.00169 2.07596 A8 2.13290 0.00023 0.00000 0.00331 0.00318 2.13609 A9 2.07507 -0.00051 0.00000 -0.00656 -0.00668 2.06840 A10 2.18782 0.00530 0.00000 0.00231 0.00266 2.19047 A11 2.05523 -0.00258 0.00000 -0.00592 -0.00610 2.04914 A12 2.03729 -0.00277 0.00000 0.00334 0.00316 2.04045 A13 1.93515 -0.00717 0.00000 -0.06509 -0.06561 1.86953 A14 1.89764 -0.00612 0.00000 -0.06060 -0.06117 1.83647 A15 2.25353 -0.00509 0.00000 -0.01804 -0.01830 2.23523 A16 2.06206 0.00205 0.00000 0.00688 0.00677 2.06883 A17 1.96587 0.00291 0.00000 0.00929 0.00915 1.97502 A18 2.06126 0.00199 0.00000 0.00706 0.00693 2.06819 A19 2.24805 -0.00494 0.00000 -0.01769 -0.01793 2.23012 A20 1.97211 0.00282 0.00000 0.00869 0.00853 1.98063 A21 1.86676 -0.00219 0.00000 -0.02493 -0.02559 1.84117 A22 1.85132 -0.00226 0.00000 -0.02815 -0.02884 1.82248 D1 1.21957 -0.00460 0.00000 -0.03866 -0.03859 1.18098 D2 -1.98065 -0.00860 0.00000 -0.07169 -0.07164 -2.05229 D3 -2.00613 -0.00553 0.00000 -0.04281 -0.04276 -2.04889 D4 1.07684 -0.00954 0.00000 -0.07584 -0.07582 1.00102 D5 -0.00303 -0.00002 0.00000 -0.00006 -0.00003 -0.00306 D6 3.05467 -0.00097 0.00000 -0.00392 -0.00392 3.05075 D7 -3.05976 0.00092 0.00000 0.00374 0.00377 -3.05599 D8 -0.00206 -0.00003 0.00000 -0.00013 -0.00011 -0.00217 D9 1.17654 0.00823 0.00000 0.05619 0.05616 1.23270 D10 -2.02175 0.00438 0.00000 0.02457 0.02471 -1.99704 D11 1.97025 0.00843 0.00000 0.07153 0.07150 2.04175 D12 -1.08823 0.00937 0.00000 0.07576 0.07577 -1.01246 D13 -1.21845 0.00459 0.00000 0.03788 0.03783 -1.18062 D14 2.00625 0.00552 0.00000 0.04211 0.04210 2.04836 D15 -1.19397 -0.00794 0.00000 -0.05639 -0.05630 -1.25027 D16 1.99315 -0.00424 0.00000 -0.02414 -0.02421 1.96894 D17 -0.85864 0.00681 0.00000 0.03522 0.03515 -0.82349 D18 0.90044 -0.00739 0.00000 -0.03828 -0.03817 0.86227 D19 3.07289 -0.00240 0.00000 -0.03735 -0.03708 3.03582 D20 0.00020 0.00001 0.00000 -0.00016 -0.00016 0.00004 D21 -0.00048 -0.00007 0.00000 -0.00079 -0.00079 -0.00127 D22 -3.07317 0.00234 0.00000 0.03639 0.03613 -3.03704 D23 2.12720 -0.00135 0.00000 0.02323 0.02271 2.14991 D24 -1.07957 -0.00359 0.00000 -0.01170 -0.01197 -1.09153 D25 -2.17683 0.00231 0.00000 -0.01837 -0.01784 -2.19467 D26 1.03078 0.00462 0.00000 0.01725 0.01752 1.04830 Item Value Threshold Converged? Maximum Force 0.054103 0.000450 NO RMS Force 0.010546 0.000300 NO Maximum Displacement 0.093416 0.001800 NO RMS Displacement 0.031077 0.001200 NO Predicted change in Energy=-2.655489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338902 0.677449 0.102630 2 6 0 -0.343926 1.495648 -0.430592 3 6 0 -0.317087 -1.496181 -0.431929 4 6 0 -1.325297 -0.696541 0.103143 5 1 0 -2.165968 1.178599 0.637572 6 1 0 -0.145536 1.549995 -1.502293 7 1 0 0.258964 -2.162300 0.247202 8 1 0 -2.141348 -1.213184 0.640394 9 1 0 0.210699 2.180722 0.246740 10 1 0 -0.119737 -1.548790 -1.503817 11 6 0 1.536202 -0.671910 0.272542 12 6 0 1.511885 0.694464 0.285076 13 1 0 1.053504 -1.375656 0.992407 14 1 0 2.171423 -1.180492 -0.471148 15 1 0 2.129612 1.238348 -0.448519 16 1 0 1.003627 1.361663 1.019283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394185 0.000000 3 C 2.460594 2.991949 0.000000 4 C 1.374057 2.460418 1.393633 0.000000 5 H 1.105148 2.135728 3.422958 2.123321 0.000000 6 H 2.182026 1.091263 3.233311 3.002696 2.966328 7 H 3.261633 3.768749 1.112102 2.163120 4.146600 8 H 2.123112 3.422792 2.134922 1.105214 2.391911 9 H 2.163761 1.111627 3.776079 3.264743 2.608745 10 H 3.003860 3.235842 1.091173 2.182206 4.026321 11 C 3.180544 2.954249 2.147181 2.866616 4.154960 12 C 2.856669 2.144320 2.942476 3.165059 3.726290 13 H 3.275751 3.496014 1.980349 2.628818 4.124939 14 H 4.012922 3.672921 2.508761 3.576461 5.060388 15 H 3.556537 2.486948 3.669368 3.998065 4.431159 16 H 2.606884 1.983932 3.466638 3.240279 3.197742 6 7 8 9 10 6 H 0.000000 7 H 4.123772 0.000000 8 H 4.026107 2.610923 0.000000 9 H 1.893102 4.343291 4.147974 0.000000 10 H 3.098893 1.893642 2.966005 4.133147 0.000000 11 C 3.303808 1.962968 3.735327 3.145653 2.581958 12 C 2.583343 3.119671 4.136603 1.975732 3.300685 13 H 4.027487 1.343664 3.218290 3.730169 2.763622 14 H 3.726542 2.266599 4.453828 3.956964 2.539973 15 H 2.526630 3.943065 5.043494 2.248039 3.733813 16 H 2.777478 3.683606 4.082189 1.377104 4.012321 11 12 13 14 15 11 C 0.000000 12 C 1.366648 0.000000 13 H 1.116450 2.235134 0.000000 14 H 1.102378 2.126576 1.851978 0.000000 15 H 2.126299 1.102524 3.172899 2.419307 0.000000 16 H 2.230847 1.114693 2.737905 3.169808 1.854047 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 1.353710 0.657418 -0.185022 2 6 0 0.398581 1.488295 0.399037 3 6 0 0.328865 -1.502840 0.395929 4 6 0 1.320359 -0.716232 -0.187511 5 1 0 2.160025 1.148148 -0.759820 6 1 0 0.254983 1.542621 1.479446 7 1 0 -0.290027 -2.158878 -0.254730 8 1 0 2.100936 -1.243025 -0.766032 9 1 0 -0.179412 2.182999 -0.248285 10 1 0 0.184778 -1.555476 1.476265 11 6 0 -1.545386 -0.650375 -0.213064 12 6 0 -1.502100 0.715542 -0.224157 13 1 0 -1.109553 -1.359015 -0.957603 14 1 0 -2.149755 -1.151825 0.560579 15 1 0 -2.074386 1.266225 0.540562 16 1 0 -1.021767 1.377377 -0.981650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4290351 3.7042298 2.2692046 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 141.6793494340 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000535 -0.000738 Ang= -0.10 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) = 0.229103988648 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008238493 0.003521562 -0.008375756 2 6 0.006752243 -0.006299162 -0.002771577 3 6 0.006755300 0.006375782 -0.003284529 4 6 -0.008358570 -0.003400081 -0.008125572 5 1 0.004016407 -0.000460935 0.008535199 6 1 0.006514223 -0.005833162 -0.000013453 7 1 -0.041277157 -0.040140862 -0.019108527 8 1 0.004009931 0.000541772 0.008500820 9 1 -0.040510089 0.038441915 -0.019028733 10 1 0.006341141 0.005921018 -0.000066155 11 6 -0.004071836 0.001335888 -0.006053581 12 6 -0.004175770 -0.001466403 -0.005853335 13 1 0.034158893 0.025566138 0.026210809 14 1 0.002131962 0.000438695 0.001590337 15 1 0.002646648 -0.000411257 0.001978082 16 1 0.033305165 -0.024130908 0.025865972 ------------------------------------------------------------------- Cartesian Forces: Max 0.041277157 RMS 0.016440485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047788640 RMS 0.009086846 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12784 0.00094 0.00749 0.00807 0.01024 Eigenvalues --- 0.01172 0.01701 0.01905 0.02354 0.02681 Eigenvalues --- 0.02722 0.03101 0.04808 0.06000 0.06396 Eigenvalues --- 0.08355 0.08560 0.09493 0.09702 0.10202 Eigenvalues --- 0.10534 0.10685 0.11322 0.11769 0.11903 Eigenvalues --- 0.14431 0.15367 0.27193 0.28807 0.29846 Eigenvalues --- 0.35431 0.35951 0.37941 0.38201 0.40097 Eigenvalues --- 0.40587 0.40640 0.41321 0.46401 0.61263 Eigenvalues --- 0.68770 0.81796 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D25 1 0.40476 -0.39559 0.33107 0.31470 0.24072 D23 D14 D3 D26 R12 1 -0.23944 0.19644 -0.19586 0.14755 -0.14303 RFO step: Lambda0=4.627820642D-05 Lambda=-6.04432117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.03237245 RMS(Int)= 0.00106880 Iteration 2 RMS(Cart)= 0.00107913 RMS(Int)= 0.00010480 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00010479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63463 0.00290 0.00000 0.01724 0.01722 2.65184 R2 2.59659 0.00278 0.00000 0.00232 0.00227 2.59886 R3 2.08843 0.00092 0.00000 0.00080 0.00080 2.08923 R4 2.06219 0.00091 0.00000 0.00129 0.00129 2.06348 R5 2.10067 0.00443 0.00000 -0.00833 -0.00837 2.09230 R6 2.63359 0.00324 0.00000 0.01914 0.01911 2.65270 R7 2.10157 0.00456 0.00000 -0.00853 -0.00856 2.09301 R8 2.06202 0.00093 0.00000 0.00126 0.00126 2.06328 R9 2.08855 0.00092 0.00000 0.00073 0.00073 2.08928 R10 2.53916 0.04779 0.00000 0.20260 0.20263 2.74179 R11 2.60235 0.04613 0.00000 0.20391 0.20393 2.80628 R12 2.58259 0.00058 0.00000 0.00184 0.00188 2.58447 R13 2.10978 0.00347 0.00000 -0.00810 -0.00808 2.10170 R14 2.08319 -0.00005 0.00000 -0.00020 -0.00020 2.08299 R15 2.08347 -0.00004 0.00000 -0.00019 -0.00019 2.08327 R16 2.10646 0.00339 0.00000 -0.00774 -0.00770 2.09876 A1 2.18942 0.00275 0.00000 -0.00480 -0.00485 2.18457 A2 2.04103 -0.00106 0.00000 0.00217 0.00218 2.04321 A3 2.04955 -0.00180 0.00000 0.00197 0.00197 2.05153 A4 2.13480 0.00086 0.00000 0.00276 0.00275 2.13755 A5 2.07682 -0.00055 0.00000 -0.00736 -0.00759 2.06923 A6 2.06803 -0.00054 0.00000 0.00276 0.00276 2.07079 A7 2.07596 -0.00070 0.00000 -0.00722 -0.00744 2.06852 A8 2.13609 0.00095 0.00000 0.00255 0.00254 2.13862 A9 2.06840 -0.00045 0.00000 0.00306 0.00305 2.07145 A10 2.19047 0.00269 0.00000 -0.00476 -0.00482 2.18565 A11 2.04914 -0.00177 0.00000 0.00214 0.00214 2.05128 A12 2.04045 -0.00102 0.00000 0.00196 0.00197 2.04242 A13 1.86953 -0.00639 0.00000 -0.04817 -0.04846 1.82108 A14 1.83647 -0.00542 0.00000 -0.04463 -0.04498 1.79148 A15 2.23523 -0.00267 0.00000 -0.00379 -0.00370 2.23152 A16 2.06883 0.00093 0.00000 -0.00085 -0.00102 2.06781 A17 1.97502 0.00156 0.00000 0.00263 0.00247 1.97749 A18 2.06819 0.00087 0.00000 -0.00067 -0.00084 2.06735 A19 2.23012 -0.00254 0.00000 -0.00396 -0.00387 2.22626 A20 1.98063 0.00148 0.00000 0.00257 0.00239 1.98302 A21 1.84117 -0.00119 0.00000 -0.02612 -0.02631 1.81486 A22 1.82248 -0.00128 0.00000 -0.02715 -0.02735 1.79513 D1 1.18098 -0.00486 0.00000 -0.05004 -0.04995 1.13103 D2 -2.05229 -0.00796 0.00000 -0.07370 -0.07352 -2.12581 D3 -2.04889 -0.00639 0.00000 -0.05891 -0.05891 -2.10780 D4 1.00102 -0.00948 0.00000 -0.08257 -0.08247 0.91855 D5 -0.00306 0.00001 0.00000 0.00022 0.00023 -0.00283 D6 3.05075 -0.00151 0.00000 -0.00891 -0.00899 3.04176 D7 -3.05599 0.00151 0.00000 0.00913 0.00922 -3.04677 D8 -0.00217 -0.00001 0.00000 -0.00001 0.00000 -0.00217 D9 1.23270 0.00694 0.00000 0.04330 0.04330 1.27600 D10 -1.99704 0.00404 0.00000 0.02058 0.02068 -1.97636 D11 2.04175 0.00782 0.00000 0.07351 0.07335 2.11510 D12 -1.01246 0.00937 0.00000 0.08260 0.08252 -0.92993 D13 -1.18062 0.00488 0.00000 0.04992 0.04984 -1.13078 D14 2.04836 0.00643 0.00000 0.05900 0.05901 2.10737 D15 -1.25027 -0.00659 0.00000 -0.04224 -0.04222 -1.29249 D16 1.96894 -0.00384 0.00000 -0.01956 -0.01963 1.94931 D17 -0.82349 0.00532 0.00000 0.03227 0.03218 -0.79131 D18 0.86227 -0.00567 0.00000 -0.03455 -0.03441 0.82786 D19 3.03582 -0.00221 0.00000 -0.02620 -0.02612 3.00969 D20 0.00004 0.00000 0.00000 -0.00066 -0.00066 -0.00061 D21 -0.00127 -0.00008 0.00000 -0.00088 -0.00087 -0.00214 D22 -3.03704 0.00212 0.00000 0.02466 0.02459 -3.01245 D23 2.14991 -0.00105 0.00000 0.00846 0.00839 2.15829 D24 -1.09153 -0.00310 0.00000 -0.01588 -0.01592 -1.10746 D25 -2.19467 0.00191 0.00000 -0.00342 -0.00332 -2.19800 D26 1.04830 0.00404 0.00000 0.02119 0.02125 1.06955 Item Value Threshold Converged? Maximum Force 0.047789 0.000450 NO RMS Force 0.009087 0.000300 NO Maximum Displacement 0.087561 0.001800 NO RMS Displacement 0.032477 0.001200 NO Predicted change in Energy=-2.391231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344393 0.678143 0.105432 2 6 0 -0.346022 1.495914 -0.445697 3 6 0 -0.318835 -1.497201 -0.446988 4 6 0 -1.330979 -0.697052 0.106034 5 1 0 -2.159252 1.181706 0.657451 6 1 0 -0.127850 1.514633 -1.515463 7 1 0 0.213625 -2.208427 0.214348 8 1 0 -2.134786 -1.215695 0.660340 9 1 0 0.164364 2.224989 0.212974 10 1 0 -0.102385 -1.513994 -1.517029 11 6 0 1.539157 -0.672094 0.281787 12 6 0 1.515572 0.695282 0.295149 13 1 0 1.083049 -1.369819 1.018045 14 1 0 2.166204 -1.179612 -0.469372 15 1 0 2.126335 1.238341 -0.444708 16 1 0 1.034312 1.356719 1.046385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403295 0.000000 3 C 2.467602 2.993239 0.000000 4 C 1.375260 2.466504 1.403748 0.000000 5 H 1.105574 2.145568 3.432705 2.125988 0.000000 6 H 2.192486 1.091947 3.201446 2.994715 2.993156 7 H 3.282006 3.804077 1.107575 2.163744 4.161716 8 H 2.125856 3.431591 2.145484 1.105601 2.397528 9 H 2.163480 1.107200 3.811001 3.284175 2.585573 10 H 2.996736 3.204163 1.091842 2.193438 4.028134 11 C 3.188903 2.963679 2.159641 2.875621 4.154025 12 C 2.866302 2.157637 2.953438 3.174462 3.724540 13 H 3.304464 3.520967 2.031705 2.666817 4.141596 14 H 4.013221 3.670188 2.505351 3.576905 5.055207 15 H 3.558430 2.485738 3.669066 4.000260 4.425405 16 H 2.646525 2.037402 3.493713 3.270602 3.221916 6 7 8 9 10 6 H 0.000000 7 H 4.119469 0.000000 8 H 4.026984 2.588331 0.000000 9 H 1.891425 4.433689 4.162275 0.000000 10 H 3.028735 1.892027 2.993422 4.128445 0.000000 11 C 3.284935 2.030247 3.733185 3.207473 2.576664 12 C 2.578854 3.183256 4.136461 2.042674 3.283698 13 H 4.025544 1.450893 3.241322 3.796678 2.802256 14 H 3.689979 2.310520 4.447030 4.008025 2.521090 15 H 2.510817 3.996626 5.039898 2.292455 3.700326 16 H 2.817556 3.751810 4.099942 1.485017 4.012999 11 12 13 14 15 11 C 0.000000 12 C 1.367645 0.000000 13 H 1.112174 2.230313 0.000000 14 H 1.102271 2.126744 1.849815 0.000000 15 H 2.126578 1.102421 3.167111 2.418407 0.000000 16 H 2.226109 1.110615 2.727121 3.164123 1.851995 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 1.356821 0.659600 -0.192542 2 6 0 0.400087 1.488850 0.412637 3 6 0 0.333316 -1.503641 0.409027 4 6 0 1.325158 -0.715293 -0.195344 5 1 0 2.147793 1.153976 -0.786048 6 1 0 0.239351 1.507413 1.492530 7 1 0 -0.242927 -2.205945 -0.224561 8 1 0 2.091418 -1.242879 -0.792715 9 1 0 -0.134873 2.226420 -0.216410 10 1 0 0.173843 -1.520611 1.489027 11 6 0 -1.549679 -0.652157 -0.218150 12 6 0 -1.508706 0.714824 -0.229848 13 1 0 -1.142642 -1.353729 -0.979102 14 1 0 -2.142590 -1.153515 0.564217 15 1 0 -2.072026 1.263765 0.542594 16 1 0 -1.059326 1.372003 -1.004213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3960726 3.6698126 2.2598740 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 141.3368987621 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 -0.000608 -0.000543 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.206029747666 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0097 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 0.001379368 0.011135768 -0.013199051 2 6 -0.002068860 -0.013516651 0.004339347 3 6 -0.002771526 0.014098303 0.004284859 4 6 0.001983769 -0.011552192 -0.013305764 5 1 0.004854905 -0.000604280 0.007623676 6 1 0.006048318 -0.006013948 0.001113884 7 1 -0.035856450 -0.034616645 -0.017955570 8 1 0.004862364 0.000689792 0.007567497 9 1 -0.034945395 0.032915935 -0.017702051 10 1 0.005823826 0.006085488 0.001069679 11 6 -0.004896788 0.002180673 -0.005586199 12 6 -0.004899755 -0.002345544 -0.005474981 13 1 0.028725651 0.022414386 0.022268161 14 1 0.001765346 0.000238604 0.001407087 15 1 0.002168671 -0.000218762 0.001769405 16 1 0.027826556 -0.020890926 0.021780021 ------------------------------------------------------------------- Cartesian Forces: Max 0.035856450 RMS 0.014733827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038848514 RMS 0.007906029 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12708 0.00095 0.00806 0.00901 0.01126 Eigenvalues --- 0.01166 0.01700 0.01892 0.02352 0.02716 Eigenvalues --- 0.02759 0.03091 0.04808 0.06001 0.06353 Eigenvalues --- 0.08319 0.08547 0.09486 0.09700 0.10183 Eigenvalues --- 0.10457 0.10618 0.11305 0.11736 0.11817 Eigenvalues --- 0.14426 0.15211 0.27171 0.28806 0.31457 Eigenvalues --- 0.35444 0.35948 0.37940 0.38192 0.40085 Eigenvalues --- 0.40586 0.40646 0.41321 0.46550 0.61227 Eigenvalues --- 0.68759 0.81858 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D25 1 0.40023 -0.39154 0.32467 0.30822 0.24533 D23 D14 D3 D26 D24 1 -0.24331 0.20343 -0.20312 0.15235 -0.14569 RFO step: Lambda0=1.971101695D-04 Lambda=-5.24850078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.03543817 RMS(Int)= 0.00105195 Iteration 2 RMS(Cart)= 0.00113742 RMS(Int)= 0.00009529 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00009528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65184 -0.01129 0.00000 -0.03313 -0.03307 2.61877 R2 2.59886 0.00247 0.00000 0.01057 0.01066 2.60952 R3 2.08923 -0.00005 0.00000 0.00012 0.00012 2.08935 R4 2.06348 0.00001 0.00000 0.00132 0.00132 2.06480 R5 2.09230 0.00297 0.00000 -0.00246 -0.00240 2.08991 R6 2.65270 -0.01201 0.00000 -0.03558 -0.03554 2.61716 R7 2.09301 0.00299 0.00000 -0.00376 -0.00369 2.08932 R8 2.06328 0.00001 0.00000 0.00137 0.00137 2.06466 R9 2.08928 -0.00006 0.00000 0.00019 0.00019 2.08947 R10 2.74179 0.03885 0.00000 0.19593 0.19588 2.93767 R11 2.80628 0.03709 0.00000 0.19482 0.19476 3.00104 R12 2.58447 -0.00201 0.00000 0.00061 0.00052 2.58499 R13 2.10170 0.00173 0.00000 -0.00698 -0.00705 2.09466 R14 2.08299 -0.00006 0.00000 -0.00034 -0.00034 2.08265 R15 2.08327 -0.00009 0.00000 -0.00043 -0.00043 2.08284 R16 2.09876 0.00167 0.00000 -0.00557 -0.00561 2.09315 A1 2.18457 0.00256 0.00000 0.00070 0.00095 2.18552 A2 2.04321 -0.00137 0.00000 0.00368 0.00356 2.04676 A3 2.05153 -0.00125 0.00000 -0.00461 -0.00473 2.04679 A4 2.13755 0.00007 0.00000 0.00162 0.00152 2.13908 A5 2.06923 -0.00002 0.00000 0.00239 0.00224 2.07146 A6 2.07079 -0.00037 0.00000 -0.00678 -0.00686 2.06393 A7 2.06852 -0.00014 0.00000 0.00210 0.00192 2.07044 A8 2.13862 0.00011 0.00000 0.00180 0.00170 2.14032 A9 2.07145 -0.00026 0.00000 -0.00654 -0.00663 2.06482 A10 2.18565 0.00244 0.00000 0.00055 0.00077 2.18642 A11 2.05128 -0.00117 0.00000 -0.00480 -0.00491 2.04637 A12 2.04242 -0.00132 0.00000 0.00402 0.00391 2.04633 A13 1.82108 -0.00711 0.00000 -0.06138 -0.06142 1.75966 A14 1.79148 -0.00633 0.00000 -0.05756 -0.05762 1.73386 A15 2.23152 -0.00294 0.00000 -0.00717 -0.00723 2.22429 A16 2.06781 0.00125 0.00000 0.00189 0.00179 2.06961 A17 1.97749 0.00145 0.00000 0.00268 0.00257 1.98006 A18 2.06735 0.00122 0.00000 0.00212 0.00201 2.06936 A19 2.22626 -0.00281 0.00000 -0.00713 -0.00716 2.21910 A20 1.98302 0.00133 0.00000 0.00239 0.00226 1.98529 A21 1.81486 -0.00310 0.00000 -0.03958 -0.03980 1.77507 A22 1.79513 -0.00330 0.00000 -0.04125 -0.04150 1.75362 D1 1.13103 -0.00552 0.00000 -0.04772 -0.04768 1.08335 D2 -2.12581 -0.00884 0.00000 -0.07641 -0.07647 -2.20227 D3 -2.10780 -0.00634 0.00000 -0.05076 -0.05070 -2.15850 D4 0.91855 -0.00965 0.00000 -0.07946 -0.07949 0.83906 D5 -0.00283 -0.00003 0.00000 0.00012 0.00014 -0.00269 D6 3.04176 -0.00086 0.00000 -0.00264 -0.00261 3.03916 D7 -3.04677 0.00079 0.00000 0.00275 0.00274 -3.04402 D8 -0.00217 -0.00003 0.00000 -0.00001 0.00000 -0.00217 D9 1.27600 0.00644 0.00000 0.04023 0.04030 1.31630 D10 -1.97636 0.00328 0.00000 0.01319 0.01329 -1.96307 D11 2.11510 0.00871 0.00000 0.07703 0.07709 2.19219 D12 -0.92993 0.00953 0.00000 0.08021 0.08027 -0.84967 D13 -1.13078 0.00546 0.00000 0.04680 0.04679 -1.08399 D14 2.10737 0.00628 0.00000 0.04999 0.04997 2.15734 D15 -1.29249 -0.00629 0.00000 -0.04083 -0.04082 -1.33331 D16 1.94931 -0.00318 0.00000 -0.01227 -0.01232 1.93698 D17 -0.79131 0.00478 0.00000 0.03471 0.03461 -0.75670 D18 0.82786 -0.00521 0.00000 -0.03725 -0.03709 0.79077 D19 3.00969 -0.00241 0.00000 -0.02659 -0.02652 2.98317 D20 -0.00061 -0.00002 0.00000 -0.00065 -0.00065 -0.00126 D21 -0.00214 -0.00007 0.00000 -0.00049 -0.00049 -0.00263 D22 -3.01245 0.00231 0.00000 0.02544 0.02538 -2.98707 D23 2.15829 0.00008 0.00000 0.02405 0.02394 2.18223 D24 -1.10746 -0.00215 0.00000 -0.00092 -0.00097 -1.10843 D25 -2.19800 0.00064 0.00000 -0.01982 -0.01971 -2.21771 D26 1.06955 0.00291 0.00000 0.00503 0.00508 1.07463 Item Value Threshold Converged? Maximum Force 0.038849 0.000450 NO RMS Force 0.007906 0.000300 NO Maximum Displacement 0.085276 0.001800 NO RMS Displacement 0.035559 0.001200 NO Predicted change in Energy=-2.075877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324571 0.680515 0.101898 2 6 0 -0.342154 1.489106 -0.447162 3 6 0 -0.316012 -1.490679 -0.448070 4 6 0 -1.311196 -0.700321 0.102392 5 1 0 -2.136997 1.179501 0.661732 6 1 0 -0.098686 1.477863 -1.512278 7 1 0 0.168499 -2.252940 0.189586 8 1 0 -2.112815 -1.214153 0.664493 9 1 0 0.120326 2.267905 0.187401 10 1 0 -0.075096 -1.477530 -1.513666 11 6 0 1.523116 -0.671760 0.285647 12 6 0 1.500418 0.695897 0.299864 13 1 0 1.108034 -1.360604 1.048438 14 1 0 2.126297 -1.181077 -0.483358 15 1 0 2.088252 1.240644 -0.456793 16 1 0 1.060699 1.349466 1.078565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385796 0.000000 3 C 2.456368 2.979900 0.000000 4 C 1.380901 2.456551 1.384942 0.000000 5 H 1.105639 2.132361 3.417238 2.128037 0.000000 6 H 2.178100 1.092645 3.161014 2.970156 2.995004 7 H 3.292735 3.830028 1.105621 2.146560 4.161716 8 H 2.127817 3.417400 2.131376 1.105701 2.393778 9 H 2.148219 1.105932 3.836817 3.296490 2.550514 10 H 2.971262 3.163808 1.092570 2.177990 4.005447 11 C 3.157805 2.947131 2.142746 2.840373 4.118863 12 C 2.831959 2.140631 2.939378 3.145408 3.687223 13 H 3.313559 3.529973 2.069870 2.680233 4.139070 14 H 3.964409 3.636542 2.462107 3.520026 5.005920 15 H 3.503318 2.443092 3.638775 3.954273 4.371220 16 H 2.662872 2.077340 3.506048 3.283356 3.229226 6 7 8 9 10 6 H 0.000000 7 H 4.109333 0.000000 8 H 4.005246 2.551275 0.000000 9 H 1.887072 4.521101 4.164044 0.000000 10 H 2.955488 1.887238 2.994335 4.118264 0.000000 11 C 3.237847 2.084309 3.695633 3.258696 2.537928 12 C 2.540169 3.237562 4.103255 2.094877 3.239587 13 H 4.008782 1.554547 3.246957 3.857852 2.824508 14 H 3.616515 2.331248 4.391893 4.045900 2.448582 15 H 2.439881 4.038364 4.993222 2.311489 3.631188 16 H 2.841324 3.816233 4.100584 1.588081 4.000200 11 12 13 14 15 11 C 0.000000 12 C 1.367919 0.000000 13 H 1.108444 2.223404 0.000000 14 H 1.102089 2.127955 1.848104 0.000000 15 H 2.127882 1.102191 3.161176 2.422165 0.000000 16 H 2.219888 1.107646 2.710651 3.158916 1.850684 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 1.337021 0.664743 -0.192463 2 6 0 0.396438 1.482781 0.412968 3 6 0 0.336404 -1.496511 0.408775 4 6 0 1.307891 -0.715848 -0.195248 5 1 0 2.122201 1.156139 -0.796167 6 1 0 0.213346 1.471249 1.490102 7 1 0 -0.191978 -2.251447 -0.202192 8 1 0 2.070602 -1.237073 -0.802841 9 1 0 -0.092200 2.268543 -0.192754 10 1 0 0.156166 -1.483683 1.486299 11 6 0 -1.531735 -0.654844 -0.218134 12 6 0 -1.494278 0.712506 -0.230592 13 1 0 -1.168240 -1.346145 -1.004660 14 1 0 -2.096332 -1.159522 0.582572 15 1 0 -2.032228 1.261682 0.559245 16 1 0 -1.091774 1.363295 -1.031431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000578 3.7434479 2.2916898 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 141.6738222517 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 -0.000695 -0.000903 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.186188973494 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010671843 0.001564415 -0.006850175 2 6 0.008370294 -0.003656903 -0.000500450 3 6 0.008807576 0.003739556 -0.001282217 4 6 -0.011193937 -0.001209399 -0.006427768 5 1 0.004368568 -0.000836049 0.008051533 6 1 0.006203346 -0.005442498 0.000672865 7 1 -0.030955555 -0.030269843 -0.016672784 8 1 0.004343162 0.000928592 0.008045222 9 1 -0.030292062 0.028290745 -0.016494639 10 1 0.006050997 0.005516621 0.000598810 11 6 -0.004391424 0.000559387 -0.005246208 12 6 -0.004526685 -0.000539670 -0.004954495 13 1 0.024394310 0.018994395 0.019279720 14 1 0.002707667 0.000309812 0.001472964 15 1 0.003167381 -0.000263230 0.001821287 16 1 0.023618205 -0.017685931 0.018486335 ------------------------------------------------------------------- Cartesian Forces: Max 0.030955555 RMS 0.012592319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033881217 RMS 0.006738560 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12566 0.00093 0.00806 0.00905 0.01155 Eigenvalues --- 0.01342 0.01698 0.01881 0.02342 0.02501 Eigenvalues --- 0.02716 0.03088 0.04714 0.05948 0.06264 Eigenvalues --- 0.08433 0.08525 0.09482 0.09755 0.10159 Eigenvalues --- 0.10318 0.10573 0.11267 0.11736 0.11842 Eigenvalues --- 0.14421 0.15019 0.27137 0.28800 0.33238 Eigenvalues --- 0.35468 0.35944 0.37944 0.38184 0.40075 Eigenvalues --- 0.40586 0.40661 0.41322 0.46864 0.61176 Eigenvalues --- 0.68708 0.81912 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D25 1 0.39497 -0.38686 0.31215 0.29524 0.24915 D23 D3 D14 D26 D24 1 -0.24614 -0.21292 0.21286 0.15634 -0.14867 RFO step: Lambda0=5.523303068D-04 Lambda=-4.38046838D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.03426518 RMS(Int)= 0.00110439 Iteration 2 RMS(Cart)= 0.00109477 RMS(Int)= 0.00012869 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00012869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61877 0.00540 0.00000 0.02360 0.02356 2.64233 R2 2.60952 0.00152 0.00000 -0.00130 -0.00137 2.60816 R3 2.08935 0.00049 0.00000 -0.00032 -0.00032 2.08903 R4 2.06480 0.00078 0.00000 0.00113 0.00113 2.06593 R5 2.08991 0.00275 0.00000 -0.00743 -0.00750 2.08241 R6 2.61716 0.00627 0.00000 0.02750 0.02747 2.64463 R7 2.08932 0.00315 0.00000 -0.00712 -0.00716 2.08216 R8 2.06466 0.00082 0.00000 0.00112 0.00112 2.06577 R9 2.08947 0.00051 0.00000 -0.00043 -0.00043 2.08904 R10 2.93767 0.03388 0.00000 0.19785 0.19790 3.13557 R11 3.00104 0.03220 0.00000 0.19552 0.19555 3.19659 R12 2.58499 -0.00009 0.00000 0.00770 0.00777 2.59277 R13 2.09466 0.00240 0.00000 -0.00703 -0.00699 2.08767 R14 2.08265 0.00031 0.00000 0.00088 0.00088 2.08353 R15 2.08284 0.00031 0.00000 0.00084 0.00084 2.08368 R16 2.09315 0.00213 0.00000 -0.00728 -0.00724 2.08591 A1 2.18552 0.00025 0.00000 -0.00659 -0.00658 2.17894 A2 2.04676 0.00031 0.00000 0.00096 0.00095 2.04772 A3 2.04679 -0.00068 0.00000 0.00531 0.00529 2.05209 A4 2.13908 0.00063 0.00000 -0.00281 -0.00296 2.13612 A5 2.07146 -0.00077 0.00000 -0.00646 -0.00685 2.06461 A6 2.06393 -0.00018 0.00000 0.00443 0.00428 2.06821 A7 2.07044 -0.00087 0.00000 -0.00514 -0.00547 2.06497 A8 2.14032 0.00071 0.00000 -0.00358 -0.00376 2.13655 A9 2.06482 -0.00013 0.00000 0.00421 0.00403 2.06885 A10 2.18642 0.00019 0.00000 -0.00614 -0.00612 2.18031 A11 2.04637 -0.00067 0.00000 0.00560 0.00557 2.05194 A12 2.04633 0.00036 0.00000 0.00021 0.00020 2.04653 A13 1.75966 -0.00613 0.00000 -0.05709 -0.05706 1.70260 A14 1.73386 -0.00536 0.00000 -0.05493 -0.05504 1.67883 A15 2.22429 -0.00206 0.00000 0.00052 0.00045 2.22474 A16 2.06961 0.00059 0.00000 -0.00509 -0.00544 2.06417 A17 1.98006 0.00114 0.00000 -0.00072 -0.00106 1.97901 A18 2.06936 0.00054 0.00000 -0.00459 -0.00493 2.06442 A19 2.21910 -0.00191 0.00000 -0.00026 -0.00033 2.21876 A20 1.98529 0.00101 0.00000 -0.00049 -0.00083 1.98445 A21 1.77507 -0.00069 0.00000 -0.04615 -0.04614 1.72892 A22 1.75362 -0.00078 0.00000 -0.04279 -0.04278 1.71085 D1 1.08335 -0.00494 0.00000 -0.04185 -0.04184 1.04151 D2 -2.20227 -0.00757 0.00000 -0.08131 -0.08120 -2.28348 D3 -2.15850 -0.00644 0.00000 -0.04546 -0.04549 -2.20399 D4 0.83906 -0.00907 0.00000 -0.08492 -0.08485 0.75420 D5 -0.00269 0.00004 0.00000 0.00038 0.00036 -0.00233 D6 3.03916 -0.00146 0.00000 -0.00366 -0.00371 3.03545 D7 -3.04402 0.00149 0.00000 0.00421 0.00425 -3.03978 D8 -0.00217 0.00000 0.00000 0.00017 0.00017 -0.00200 D9 1.31630 0.00556 0.00000 0.04295 0.04303 1.35933 D10 -1.96307 0.00312 0.00000 0.00465 0.00466 -1.95841 D11 2.19219 0.00747 0.00000 0.08165 0.08157 2.27376 D12 -0.84967 0.00902 0.00000 0.08541 0.08535 -0.76431 D13 -1.08399 0.00496 0.00000 0.04223 0.04222 -1.04178 D14 2.15734 0.00650 0.00000 0.04600 0.04600 2.20334 D15 -1.33331 -0.00519 0.00000 -0.04027 -0.04042 -1.37373 D16 1.93698 -0.00286 0.00000 -0.00201 -0.00205 1.93494 D17 -0.75670 0.00157 0.00000 0.04198 0.04183 -0.71488 D18 0.79077 -0.00171 0.00000 -0.04549 -0.04530 0.74548 D19 2.98317 -0.00284 0.00000 -0.04584 -0.04581 2.93737 D20 -0.00126 -0.00002 0.00000 -0.00164 -0.00162 -0.00288 D21 -0.00263 -0.00011 0.00000 -0.00138 -0.00137 -0.00400 D22 -2.98707 0.00272 0.00000 0.04281 0.04282 -2.94425 D23 2.18223 -0.00062 0.00000 0.02515 0.02531 2.20754 D24 -1.10843 -0.00326 0.00000 -0.01773 -0.01765 -1.12608 D25 -2.21771 0.00124 0.00000 -0.02112 -0.02122 -2.23893 D26 1.07463 0.00397 0.00000 0.02158 0.02157 1.09621 Item Value Threshold Converged? Maximum Force 0.033881 0.000450 NO RMS Force 0.006739 0.000300 NO Maximum Displacement 0.088451 0.001800 NO RMS Displacement 0.034261 0.001200 NO Predicted change in Energy=-1.764583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322222 0.680920 0.108185 2 6 0 -0.330297 1.489339 -0.455447 3 6 0 -0.302687 -1.490760 -0.456849 4 6 0 -1.308788 -0.699193 0.108592 5 1 0 -2.126195 1.185032 0.675247 6 1 0 -0.070312 1.443613 -1.516342 7 1 0 0.130515 -2.299746 0.152999 8 1 0 -2.101726 -1.218377 0.677596 9 1 0 0.079793 2.312676 0.151405 10 1 0 -0.045890 -1.442163 -1.518307 11 6 0 1.505044 -0.674279 0.292538 12 6 0 1.482768 0.697505 0.306200 13 1 0 1.138624 -1.360206 1.077206 14 1 0 2.097367 -1.179150 -0.488415 15 1 0 2.061194 1.237097 -0.461960 16 1 0 1.090929 1.349525 1.106040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398262 0.000000 3 C 2.464734 2.980227 0.000000 4 C 1.380179 2.462774 1.399480 0.000000 5 H 1.105468 2.143903 3.430261 2.130623 0.000000 6 H 2.188165 1.093243 3.128430 2.960719 3.016054 7 H 3.316146 3.865193 1.101833 2.152983 4.184395 8 H 2.130536 3.428334 2.144225 1.105472 2.403535 9 H 2.151777 1.101966 3.870710 3.316828 2.532266 10 H 2.963441 3.131176 1.093160 2.189456 4.005185 11 C 3.140698 2.934144 2.120405 2.819949 4.097487 12 C 2.812020 2.119979 2.925508 3.127715 3.660395 13 H 3.340803 3.553401 2.108968 2.713850 4.159189 14 H 3.938195 3.607696 2.420404 3.491227 4.978146 15 H 3.475903 2.404765 3.609593 3.928298 4.339375 16 H 2.695560 2.116051 3.528740 3.309198 3.250004 6 7 8 9 10 6 H 0.000000 7 H 4.103629 0.000000 8 H 4.003274 2.535244 0.000000 9 H 1.886580 4.612702 4.183807 0.000000 10 H 2.885880 1.886751 3.016378 4.111272 0.000000 11 C 3.199885 2.133295 3.667848 3.312576 2.504836 12 C 2.508065 3.291743 4.081316 2.145013 3.200593 13 H 4.006173 1.659270 3.267977 3.932976 2.854203 14 H 3.554483 2.352797 4.358154 4.083237 2.392363 15 H 2.386983 4.076144 4.965666 2.336459 3.568487 16 H 2.869532 3.892025 4.119555 1.691562 3.996633 11 12 13 14 15 11 C 0.000000 12 C 1.372032 0.000000 13 H 1.104746 2.224199 0.000000 14 H 1.102556 2.128610 1.844760 0.000000 15 H 2.128832 1.102635 3.156921 2.416662 0.000000 16 H 2.220148 1.103817 2.710305 3.154267 1.847343 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 1.340261 0.652030 -0.197185 2 6 0 0.398879 1.479175 0.423111 3 6 0 0.308219 -1.499670 0.419247 4 6 0 1.297570 -0.727486 -0.199993 5 1 0 2.121662 1.141083 -0.807348 6 1 0 0.197907 1.435245 1.496825 7 1 0 -0.175566 -2.297240 -0.167158 8 1 0 2.046154 -1.261257 -0.813815 9 1 0 -0.027062 2.313061 -0.157868 10 1 0 0.112460 -1.449368 1.493559 11 6 0 -1.520989 -0.642740 -0.225567 12 6 0 -1.470437 0.728311 -0.237321 13 1 0 -1.213789 -1.333495 -1.031141 14 1 0 -2.079138 -1.137747 0.586262 15 1 0 -1.993290 1.277281 0.563342 16 1 0 -1.110351 1.374717 -1.056411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3701611 3.7819302 2.3082014 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 141.6522838213 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000003 0.001082 0.004878 Ang= -0.57 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) = 0.169085534412 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0079 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 -0.003498757 0.001171728 -0.009308445 2 6 0.007619794 -0.013147035 0.006519667 3 6 0.006619330 0.014467463 0.006677426 4 6 -0.002660310 -0.002296284 -0.009620227 5 1 0.004120442 -0.000788854 0.006128165 6 1 0.003870361 -0.004012389 0.000838584 7 1 -0.026114779 -0.025796994 -0.014797226 8 1 0.004122264 0.000855266 0.006067015 9 1 -0.025241122 0.024157120 -0.014510822 10 1 0.003645591 0.004037946 0.000791474 11 6 -0.010364369 -0.006736387 -0.008736637 12 6 -0.010464669 0.006666997 -0.008363054 13 1 0.020400819 0.016204499 0.017469723 14 1 0.003914252 0.000473752 0.001856850 15 1 0.004316191 -0.000415186 0.002187871 16 1 0.019714961 -0.014841641 0.016799640 ------------------------------------------------------------------- Cartesian Forces: Max 0.026114779 RMS 0.011471346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022630045 RMS 0.005673142 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12764 0.00070 0.00165 0.00806 0.01146 Eigenvalues --- 0.01182 0.01696 0.01862 0.02312 0.02406 Eigenvalues --- 0.02713 0.03134 0.05017 0.05982 0.06638 Eigenvalues --- 0.08345 0.08488 0.09477 0.09738 0.10105 Eigenvalues --- 0.10164 0.10543 0.11216 0.11725 0.11894 Eigenvalues --- 0.14419 0.15388 0.27093 0.28793 0.33779 Eigenvalues --- 0.35481 0.35943 0.37877 0.38177 0.40069 Eigenvalues --- 0.40585 0.40657 0.41322 0.47094 0.61120 Eigenvalues --- 0.68886 0.81914 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D25 1 0.39767 -0.38867 0.31285 0.29646 0.26707 D23 D14 D3 D26 D24 1 -0.26571 0.19756 -0.19739 0.15217 -0.14620 RFO step: Lambda0=2.595351285D-04 Lambda=-4.06358326D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04292061 RMS(Int)= 0.00200936 Iteration 2 RMS(Cart)= 0.00333571 RMS(Int)= 0.00051664 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00051662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64233 -0.00490 0.00000 -0.01232 -0.01203 2.63030 R2 2.60816 -0.00531 0.00000 0.00733 0.00776 2.61592 R3 2.08903 -0.00021 0.00000 -0.00103 -0.00103 2.08800 R4 2.06593 0.00027 0.00000 0.00095 0.00095 2.06688 R5 2.08241 0.00184 0.00000 0.00930 0.00963 2.09204 R6 2.64463 -0.00642 0.00000 -0.01912 -0.01892 2.62571 R7 2.08216 0.00176 0.00000 0.00702 0.00738 2.08954 R8 2.06577 0.00027 0.00000 0.00097 0.00097 2.06674 R9 2.08904 -0.00024 0.00000 -0.00082 -0.00082 2.08822 R10 3.13557 0.02263 0.00000 0.16712 0.16687 3.30244 R11 3.19659 0.02103 0.00000 0.16318 0.16292 3.35951 R12 2.59277 0.00410 0.00000 -0.00220 -0.00263 2.59014 R13 2.08767 0.00131 0.00000 0.00091 0.00061 2.08828 R14 2.08353 0.00057 0.00000 -0.00080 -0.00080 2.08272 R15 2.08368 0.00054 0.00000 -0.00077 -0.00077 2.08291 R16 2.08591 0.00112 0.00000 0.00424 0.00405 2.08996 A1 2.17894 0.00049 0.00000 -0.00900 -0.00850 2.17044 A2 2.04772 -0.00013 0.00000 0.00576 0.00550 2.05321 A3 2.05209 -0.00033 0.00000 0.00242 0.00213 2.05422 A4 2.13612 -0.00058 0.00000 0.00326 0.00295 2.13906 A5 2.06461 -0.00015 0.00000 -0.01136 -0.01173 2.05288 A6 2.06821 -0.00017 0.00000 0.00068 0.00040 2.06861 A7 2.06497 -0.00038 0.00000 -0.01573 -0.01608 2.04890 A8 2.13655 -0.00052 0.00000 0.00531 0.00493 2.14148 A9 2.06885 0.00005 0.00000 0.00281 0.00242 2.07127 A10 2.18031 0.00031 0.00000 -0.01079 -0.01039 2.16992 A11 2.05194 -0.00023 0.00000 0.00218 0.00195 2.05389 A12 2.04653 -0.00006 0.00000 0.00778 0.00755 2.05408 A13 1.70260 -0.00922 0.00000 -0.11768 -0.11871 1.58389 A14 1.67883 -0.00856 0.00000 -0.10709 -0.10822 1.57060 A15 2.22474 -0.00424 0.00000 -0.05384 -0.05462 2.17012 A16 2.06417 0.00100 0.00000 0.01897 0.01830 2.08247 A17 1.97901 0.00225 0.00000 0.02344 0.02261 2.00162 A18 2.06442 0.00096 0.00000 0.01815 0.01743 2.08185 A19 2.21876 -0.00407 0.00000 -0.05008 -0.05077 2.16799 A20 1.98445 0.00212 0.00000 0.02031 0.01942 2.00388 A21 1.72892 -0.00583 0.00000 -0.01386 -0.01527 1.71365 A22 1.71085 -0.00637 0.00000 -0.02481 -0.02622 1.68462 D1 1.04151 -0.00445 0.00000 -0.05231 -0.05222 0.98929 D2 -2.28348 -0.01020 0.00000 -0.09965 -0.09938 -2.38286 D3 -2.20399 -0.00420 0.00000 -0.06172 -0.06172 -2.26571 D4 0.75420 -0.00995 0.00000 -0.10906 -0.10888 0.64533 D5 -0.00233 -0.00008 0.00000 0.00005 0.00011 -0.00222 D6 3.03545 0.00020 0.00000 -0.00929 -0.00932 3.02612 D7 -3.03978 -0.00034 0.00000 0.00930 0.00943 -3.03034 D8 -0.00200 -0.00006 0.00000 -0.00004 -0.00001 -0.00200 D9 1.35933 0.00685 0.00000 0.06021 0.06011 1.41944 D10 -1.95841 0.00128 0.00000 0.01509 0.01525 -1.94316 D11 2.27376 0.01008 0.00000 0.10106 0.10081 2.37457 D12 -0.76431 0.00981 0.00000 0.11067 0.11055 -0.65376 D13 -1.04178 0.00429 0.00000 0.05008 0.05006 -0.99172 D14 2.20334 0.00402 0.00000 0.05970 0.05980 2.26314 D15 -1.37373 -0.00693 0.00000 -0.06311 -0.06277 -1.43651 D16 1.93494 -0.00132 0.00000 -0.01449 -0.01449 1.92045 D17 -0.71488 0.00319 0.00000 -0.01066 -0.01058 -0.72545 D18 0.74548 -0.00360 0.00000 0.00690 0.00712 0.75260 D19 2.93737 -0.00616 0.00000 -0.07095 -0.07026 2.86711 D20 -0.00288 -0.00007 0.00000 0.00056 0.00061 -0.00227 D21 -0.00400 -0.00007 0.00000 -0.00014 -0.00014 -0.00415 D22 -2.94425 0.00602 0.00000 0.07137 0.07073 -2.87352 D23 2.20754 0.00362 0.00000 0.04069 0.03949 2.24703 D24 -1.12608 -0.00231 0.00000 -0.02714 -0.02764 -1.15373 D25 -2.23893 -0.00294 0.00000 -0.02970 -0.02845 -2.26738 D26 1.09621 0.00299 0.00000 0.03881 0.03934 1.13555 Item Value Threshold Converged? Maximum Force 0.022630 0.000450 NO RMS Force 0.005673 0.000300 NO Maximum Displacement 0.118394 0.001800 NO RMS Displacement 0.043942 0.001200 NO Predicted change in Energy=-1.710046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312188 0.680038 0.117247 2 6 0 -0.316510 1.474434 -0.443944 3 6 0 -0.292710 -1.478811 -0.445066 4 6 0 -1.299796 -0.704192 0.117396 5 1 0 -2.110913 1.186554 0.688507 6 1 0 -0.018488 1.391159 -1.493003 7 1 0 0.067864 -2.346173 0.138306 8 1 0 -2.088400 -1.224528 0.690514 9 1 0 0.024359 2.354893 0.134143 10 1 0 0.001704 -1.393507 -1.494904 11 6 0 1.483334 -0.670246 0.251428 12 6 0 1.464511 0.700159 0.268575 13 1 0 1.116854 -1.309047 1.075323 14 1 0 2.105303 -1.192119 -0.493887 15 1 0 2.074996 1.256864 -0.461013 16 1 0 1.078194 1.306353 1.109069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391897 0.000000 3 C 2.452787 2.953341 0.000000 4 C 1.384286 2.455273 1.389468 0.000000 5 H 1.104924 2.141309 3.419799 2.135181 0.000000 6 H 2.184550 1.093744 3.067588 2.936942 3.029701 7 H 3.326100 3.883787 1.105737 2.137062 4.186879 8 H 2.135067 3.422132 2.139791 1.105039 2.411188 9 H 2.142844 1.107061 3.890154 3.333417 2.496342 10 H 2.936824 3.070971 1.093671 2.183706 3.985869 11 C 3.107445 2.884897 2.072007 2.786563 4.069073 12 C 2.780893 2.068628 2.888775 3.104264 3.632710 13 H 3.282471 3.480010 2.080210 2.669021 4.098309 14 H 3.944325 3.602524 2.415583 3.493772 4.983234 15 H 3.484269 2.401443 3.618038 3.945823 4.341449 16 H 2.662688 2.094111 3.471578 3.268110 3.218948 6 7 8 9 10 6 H 0.000000 7 H 4.078760 0.000000 8 H 3.986741 2.492488 0.000000 9 H 1.891619 4.701269 4.193513 0.000000 10 H 2.784740 1.891911 3.028720 4.087152 0.000000 11 C 3.089967 2.196608 3.641059 3.360629 2.401668 12 C 2.404148 3.353764 4.062712 2.197784 3.103724 13 H 3.895692 1.747574 3.229377 3.937489 2.802992 14 H 3.490279 2.425422 4.357867 4.160053 2.338316 15 H 2.337887 4.167690 4.981685 2.401040 3.520218 16 H 2.825010 3.912045 4.075275 1.777775 3.902404 11 12 13 14 15 11 C 0.000000 12 C 1.370641 0.000000 13 H 1.105069 2.192855 0.000000 14 H 1.102130 2.138382 1.858258 0.000000 15 H 2.138080 1.102230 3.140424 2.449390 0.000000 16 H 2.192403 1.105958 2.615903 3.141144 1.860436 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 1.308938 0.700667 -0.180950 2 6 0 0.320724 1.477756 0.416496 3 6 0 0.344092 -1.475486 0.410315 4 6 0 1.318632 -0.683581 -0.184479 5 1 0 2.079239 1.221182 -0.778073 6 1 0 0.060540 1.387407 1.474994 7 1 0 -0.022565 -2.347236 -0.162633 8 1 0 2.095137 -1.189941 -0.785935 9 1 0 -0.053942 2.353903 -0.147042 10 1 0 0.084851 -1.397223 1.469931 11 6 0 -1.467657 -0.693981 -0.222163 12 6 0 -1.471302 0.676584 -0.236180 13 1 0 -1.119755 -1.325010 -1.059985 14 1 0 -2.055065 -1.227399 0.542760 15 1 0 -2.064985 1.221821 0.515596 16 1 0 -1.124013 1.290742 -1.087851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263256 3.8743033 2.3466592 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 142.1906383885 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.000251 0.006835 -0.018344 Ang= -2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.153840263424 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0072 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 -0.011120408 -0.012407996 -0.003384479 2 6 0.021622842 -0.005511171 0.004614131 3 6 0.022706785 0.005097639 0.002873692 4 6 -0.012919971 0.014235585 -0.002563761 5 1 0.003015822 -0.000774597 0.004704304 6 1 0.000314632 -0.001235524 -0.001087057 7 1 -0.021172971 -0.019260259 -0.015680863 8 1 0.002986074 0.000857695 0.004708279 9 1 -0.021342847 0.017194502 -0.015660802 10 1 0.000267663 0.001153084 -0.001138727 11 6 -0.015401144 -0.022151815 -0.006039060 12 6 -0.016598729 0.022324506 -0.005541602 13 1 0.021087067 0.011726326 0.015566101 14 1 0.002797221 0.000715819 0.002072938 15 1 0.003257560 -0.000675879 0.002348554 16 1 0.020500402 -0.011287915 0.014208351 ------------------------------------------------------------------- Cartesian Forces: Max 0.022706785 RMS 0.012108222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019855120 RMS 0.006250370 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13572 0.00087 0.00420 0.00805 0.01134 Eigenvalues --- 0.01689 0.01818 0.01939 0.02328 0.02708 Eigenvalues --- 0.03118 0.04235 0.05045 0.05886 0.06674 Eigenvalues --- 0.08311 0.08436 0.09466 0.09736 0.09914 Eigenvalues --- 0.10070 0.10479 0.11084 0.11679 0.11975 Eigenvalues --- 0.14410 0.15357 0.27084 0.28789 0.34542 Eigenvalues --- 0.35646 0.35931 0.37868 0.38150 0.40054 Eigenvalues --- 0.40583 0.40782 0.41326 0.46956 0.60991 Eigenvalues --- 0.69168 0.82167 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D23 1 -0.37625 0.36559 -0.32062 -0.31321 0.27676 D25 D19 D22 A13 D11 1 -0.27008 -0.17120 0.16415 -0.14733 0.14380 RFO step: Lambda0=9.720361872D-03 Lambda=-2.08772103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.17125300 RMS(Int)= 0.00912007 Iteration 2 RMS(Cart)= 0.01459454 RMS(Int)= 0.00239157 Iteration 3 RMS(Cart)= 0.00010328 RMS(Int)= 0.00239091 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00239091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63030 0.00682 0.00000 -0.03250 -0.03279 2.59752 R2 2.61592 -0.01223 0.00000 -0.01742 -0.01868 2.59724 R3 2.08800 -0.00010 0.00000 -0.00203 -0.00203 2.08597 R4 2.06688 0.00122 0.00000 0.00353 0.00353 2.07041 R5 2.09204 -0.00059 0.00000 0.00645 0.00537 2.09741 R6 2.62571 0.00972 0.00000 -0.01225 -0.01321 2.61250 R7 2.08954 0.00078 0.00000 0.01306 0.01204 2.10158 R8 2.06674 0.00126 0.00000 0.00333 0.00333 2.07007 R9 2.08822 -0.00009 0.00000 -0.00253 -0.00253 2.08569 R10 3.30244 0.01715 0.00000 0.17419 0.17485 3.47729 R11 3.35951 0.01606 0.00000 0.17113 0.17177 3.53128 R12 2.59014 0.01986 0.00000 0.01518 0.01645 2.60659 R13 2.08828 -0.00230 0.00000 0.02582 0.02625 2.11453 R14 2.08272 -0.00016 0.00000 -0.00204 -0.00204 2.08069 R15 2.08291 -0.00009 0.00000 -0.00215 -0.00215 2.08076 R16 2.08996 -0.00305 0.00000 0.01739 0.01841 2.10837 A1 2.17044 -0.00057 0.00000 -0.07984 -0.08604 2.08440 A2 2.05321 0.00055 0.00000 0.05094 0.05322 2.10643 A3 2.05422 0.00011 0.00000 0.02319 0.02509 2.07931 A4 2.13906 -0.00159 0.00000 0.02431 0.02350 2.16256 A5 2.05288 0.00064 0.00000 -0.02859 -0.02692 2.02597 A6 2.06861 -0.00064 0.00000 0.00981 0.00919 2.07780 A7 2.04890 0.00103 0.00000 -0.01220 -0.01077 2.03812 A8 2.14148 -0.00165 0.00000 0.01494 0.01446 2.15594 A9 2.07127 -0.00088 0.00000 0.00279 0.00212 2.07339 A10 2.16992 -0.00034 0.00000 -0.07162 -0.07848 2.09144 A11 2.05389 -0.00004 0.00000 0.02116 0.02353 2.07742 A12 2.05408 0.00046 0.00000 0.04485 0.04731 2.10139 A13 1.58389 -0.00549 0.00000 0.05905 0.05216 1.63605 A14 1.57060 -0.00508 0.00000 0.03352 0.02630 1.59690 A15 2.17012 0.00076 0.00000 0.01257 0.01107 2.18119 A16 2.08247 -0.00172 0.00000 -0.01091 -0.01004 2.07244 A17 2.00162 -0.00036 0.00000 -0.00859 -0.00812 1.99350 A18 2.08185 -0.00169 0.00000 -0.00714 -0.00666 2.07519 A19 2.16799 0.00060 0.00000 0.00497 0.00406 2.17205 A20 2.00388 -0.00031 0.00000 -0.00610 -0.00596 1.99791 A21 1.71365 -0.01350 0.00000 -0.02252 -0.02212 1.69153 A22 1.68462 -0.01307 0.00000 0.00565 0.00525 1.68987 D1 0.98929 -0.00253 0.00000 -0.12291 -0.12142 0.86788 D2 -2.38286 -0.01059 0.00000 -0.09426 -0.08955 -2.47241 D3 -2.26571 -0.00161 0.00000 -0.18157 -0.18232 -2.44803 D4 0.64533 -0.00967 0.00000 -0.15292 -0.15045 0.49487 D5 -0.00222 0.00008 0.00000 -0.00061 0.00017 -0.00205 D6 3.02612 0.00096 0.00000 -0.05711 -0.05797 2.96815 D7 -3.03034 -0.00087 0.00000 0.05643 0.05829 -2.97206 D8 -0.00200 0.00002 0.00000 -0.00006 0.00015 -0.00186 D9 1.41944 0.00504 0.00000 -0.04661 -0.04848 1.37096 D10 -1.94316 -0.00283 0.00000 -0.01690 -0.01599 -1.95914 D11 2.37457 0.01044 0.00000 0.09609 0.09148 2.46605 D12 -0.65376 0.00959 0.00000 0.15401 0.15199 -0.50177 D13 -0.99172 0.00265 0.00000 0.12467 0.12381 -0.86791 D14 2.26314 0.00179 0.00000 0.18259 0.18432 2.44746 D15 -1.43651 -0.00433 0.00000 0.05193 0.05611 -1.38040 D16 1.92045 0.00326 0.00000 0.02281 0.02362 1.94407 D17 -0.72545 0.00961 0.00000 -0.15460 -0.14971 -0.87516 D18 0.75260 -0.00965 0.00000 0.15932 0.15586 0.90846 D19 2.86711 -0.00640 0.00000 -0.03833 -0.03728 2.82983 D20 -0.00227 -0.00001 0.00000 0.00014 0.00003 -0.00224 D21 -0.00415 -0.00028 0.00000 -0.00514 -0.00515 -0.00930 D22 -2.87352 0.00611 0.00000 0.03333 0.03215 -2.84137 D23 2.24703 0.00562 0.00000 -0.11585 -0.11831 2.12872 D24 -1.15373 -0.00044 0.00000 -0.14818 -0.14959 -1.30332 D25 -2.26738 -0.00577 0.00000 0.07970 0.08201 -2.18536 D26 1.13555 0.00057 0.00000 0.11687 0.11803 1.25358 Item Value Threshold Converged? Maximum Force 0.019855 0.000450 NO RMS Force 0.006250 0.000300 NO Maximum Displacement 0.451756 0.001800 NO RMS Displacement 0.173989 0.001200 NO Predicted change in Energy=-8.289550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385651 0.684269 0.144653 2 6 0 -0.413880 1.369980 -0.544433 3 6 0 -0.381902 -1.367266 -0.544001 4 6 0 -1.369746 -0.690036 0.146482 5 1 0 -2.074577 1.214682 0.824744 6 1 0 -0.138330 1.160062 -1.583844 7 1 0 0.026863 -2.283316 -0.063843 8 1 0 -2.045616 -1.232534 0.829892 9 1 0 -0.035680 2.295803 -0.063084 10 1 0 -0.117223 -1.154448 -1.585459 11 6 0 1.587738 -0.684212 0.311086 12 6 0 1.552608 0.694667 0.318726 13 1 0 1.115276 -1.342120 1.083102 14 1 0 2.335696 -1.191307 -0.317984 15 1 0 2.278220 1.248880 -0.296688 16 1 0 1.044321 1.308731 1.099339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374546 0.000000 3 C 2.385488 2.737433 0.000000 4 C 1.374399 2.373755 1.382477 0.000000 5 H 1.103848 2.157933 3.377139 2.141209 0.000000 6 H 2.184008 1.095613 2.743718 2.816608 3.090846 7 H 3.293209 3.711037 1.112110 2.129153 4.176317 8 H 2.139916 3.365177 2.161870 1.103700 2.447393 9 H 2.112491 1.109900 3.710690 3.277024 2.472683 10 H 2.825434 2.746721 1.095436 2.187261 3.905520 11 C 3.277420 2.993007 2.253268 2.962067 4.157185 12 C 2.943429 2.251259 2.956043 3.238398 3.699045 13 H 3.352846 3.513215 2.211253 2.734558 4.096236 14 H 4.192880 3.764524 2.732651 3.767931 5.152195 15 H 3.733299 2.706187 3.739202 4.154932 4.495066 16 H 2.684426 2.198201 3.449005 3.275779 3.132374 6 7 8 9 10 6 H 0.000000 7 H 3.767565 0.000000 8 H 3.897228 2.489593 0.000000 9 H 1.900829 4.579546 4.157693 0.000000 10 H 2.314607 1.900110 3.091717 3.772069 0.000000 11 C 3.157754 2.265842 3.710941 3.414085 2.593240 12 C 2.587592 3.367884 4.113710 2.287372 3.135838 13 H 3.865882 1.840102 3.172911 3.984084 2.945418 14 H 3.640349 2.566668 4.529373 4.224729 2.761279 15 H 2.739411 4.195144 5.110984 2.550442 3.629747 16 H 2.936024 3.910372 4.009780 1.868674 3.824209 11 12 13 14 15 11 C 0.000000 12 C 1.379347 0.000000 13 H 1.118961 2.219016 0.000000 14 H 1.101052 2.139048 1.864192 0.000000 15 H 2.140793 1.101090 3.157458 2.440956 0.000000 16 H 2.210987 1.115700 2.651850 3.150658 1.864131 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 1.389319 0.642944 -0.257492 2 6 0 0.484806 1.354635 0.493993 3 6 0 0.373507 -1.380535 0.493648 4 6 0 1.333484 -0.730319 -0.259284 5 1 0 2.047558 1.155013 -0.980670 6 1 0 0.271595 1.150043 1.549005 7 1 0 -0.092065 -2.283133 0.040496 8 1 0 1.947373 -1.290323 -0.985706 9 1 0 0.103052 2.292254 0.039005 10 1 0 0.183532 -1.162888 1.550303 11 6 0 -1.627025 -0.638629 -0.230688 12 6 0 -1.552498 0.738675 -0.239596 13 1 0 -1.225147 -1.307887 -1.032349 14 1 0 -2.346795 -1.125551 0.445444 15 1 0 -2.220094 1.312004 0.422227 16 1 0 -1.078562 1.339841 -1.051243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6545617 3.3886953 2.2809266 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9716165512 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.000773 -0.014299 0.021845 Ang= 2.99 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) = 0.148594674809 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001857488 0.038994489 -0.009957003 2 6 -0.012076714 0.024205955 0.006030895 3 6 -0.016947381 -0.019143522 0.010836915 4 6 0.008178727 -0.046304017 -0.012701640 5 1 0.005173235 -0.000059883 0.003845372 6 1 0.008122650 -0.005628222 0.006144858 7 1 -0.016667929 -0.009317313 -0.018187379 8 1 0.005289305 -0.000031607 0.003765292 9 1 -0.014146681 0.010241262 -0.017948965 10 1 0.007970048 0.005879407 0.006017031 11 6 0.005120968 0.033158895 0.014903816 12 6 0.007933722 -0.033777377 0.015206541 13 1 0.012179645 0.015254119 -0.000910756 14 1 -0.006999119 -0.001178851 -0.003616286 15 1 -0.007026845 0.000670188 -0.003627333 16 1 0.012038881 -0.012963523 0.000198643 ------------------------------------------------------------------- Cartesian Forces: Max 0.046304017 RMS 0.015010419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049426767 RMS 0.010099659 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15812 -0.01831 0.00107 0.00803 0.01147 Eigenvalues --- 0.01690 0.01843 0.02328 0.02499 0.02699 Eigenvalues --- 0.03717 0.03875 0.05374 0.06050 0.06659 Eigenvalues --- 0.08457 0.08633 0.09404 0.09827 0.10021 Eigenvalues --- 0.10242 0.10453 0.11070 0.11670 0.11915 Eigenvalues --- 0.14392 0.18272 0.27116 0.28816 0.34742 Eigenvalues --- 0.35576 0.35944 0.37882 0.38148 0.40067 Eigenvalues --- 0.40580 0.41057 0.41347 0.47231 0.61131 Eigenvalues --- 0.72350 0.82274 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D23 1 -0.36961 0.35360 -0.32370 -0.31955 0.27528 D25 D14 D3 D19 D22 1 -0.26041 -0.20287 0.20012 -0.16331 0.15833 RFO step: Lambda0=7.991954118D-04 Lambda=-5.00805910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.05580859 RMS(Int)= 0.00164309 Iteration 2 RMS(Cart)= 0.00239419 RMS(Int)= 0.00031813 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00031813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59752 -0.00223 0.00000 0.00305 0.00320 2.60072 R2 2.59724 0.04943 0.00000 0.04115 0.04140 2.63864 R3 2.08597 -0.00089 0.00000 -0.00286 -0.00286 2.08311 R4 2.07041 -0.00271 0.00000 0.00112 0.00112 2.07152 R5 2.09741 -0.01060 0.00000 -0.01429 -0.01407 2.08334 R6 2.61250 -0.01314 0.00000 -0.01427 -0.01416 2.59834 R7 2.10158 -0.01327 0.00000 -0.01796 -0.01775 2.08384 R8 2.07007 -0.00265 0.00000 0.00154 0.00154 2.07161 R9 2.08569 -0.00089 0.00000 -0.00235 -0.00235 2.08334 R10 3.47729 0.02380 0.00000 0.18338 0.18324 3.66053 R11 3.53128 0.02324 0.00000 0.17992 0.17980 3.71108 R12 2.60659 -0.02778 0.00000 -0.00930 -0.00956 2.59703 R13 2.11453 -0.00583 0.00000 -0.02069 -0.02086 2.09367 R14 2.08069 -0.00215 0.00000 0.00036 0.00036 2.08105 R15 2.08076 -0.00227 0.00000 0.00022 0.00022 2.08098 R16 2.10837 -0.00505 0.00000 -0.01843 -0.01856 2.08981 A1 2.08440 0.01100 0.00000 0.02663 0.02665 2.11105 A2 2.10643 -0.00693 0.00000 -0.01103 -0.01116 2.09528 A3 2.07931 -0.00441 0.00000 -0.01929 -0.01936 2.05995 A4 2.16256 -0.00128 0.00000 -0.01416 -0.01463 2.14794 A5 2.02597 0.00657 0.00000 0.04139 0.04170 2.06766 A6 2.07780 -0.00360 0.00000 -0.02095 -0.02146 2.05634 A7 2.03812 0.00449 0.00000 0.03597 0.03628 2.07440 A8 2.15594 -0.00057 0.00000 -0.01123 -0.01161 2.14433 A9 2.07339 -0.00242 0.00000 -0.01931 -0.01977 2.05362 A10 2.09144 0.00929 0.00000 0.02367 0.02364 2.11507 A11 2.07742 -0.00338 0.00000 -0.01942 -0.01945 2.05798 A12 2.10139 -0.00622 0.00000 -0.00779 -0.00790 2.09348 A13 1.63605 -0.00963 0.00000 -0.07336 -0.07250 1.56355 A14 1.59690 -0.00863 0.00000 -0.07216 -0.07118 1.52572 A15 2.18119 0.00543 0.00000 0.01809 0.01736 2.19855 A16 2.07244 -0.00117 0.00000 -0.01090 -0.01054 2.06189 A17 1.99350 -0.00302 0.00000 -0.00619 -0.00584 1.98765 A18 2.07519 -0.00118 0.00000 -0.01087 -0.01055 2.06464 A19 2.17205 0.00563 0.00000 0.01807 0.01738 2.18943 A20 1.99791 -0.00303 0.00000 -0.00581 -0.00548 1.99243 A21 1.69153 0.01188 0.00000 -0.03081 -0.03044 1.66109 A22 1.68987 0.01052 0.00000 -0.03233 -0.03205 1.65782 D1 0.86788 -0.00628 0.00000 -0.09517 -0.09543 0.77245 D2 -2.47241 0.00320 0.00000 -0.06048 -0.06097 -2.53338 D3 -2.44803 -0.00892 0.00000 -0.12152 -0.12151 -2.56954 D4 0.49487 0.00057 0.00000 -0.08683 -0.08706 0.40781 D5 -0.00205 -0.00045 0.00000 -0.00184 -0.00178 -0.00383 D6 2.96815 -0.00310 0.00000 -0.02595 -0.02559 2.94256 D7 -2.97206 0.00243 0.00000 0.02336 0.02308 -2.94897 D8 -0.00186 -0.00022 0.00000 -0.00075 -0.00072 -0.00258 D9 1.37096 -0.00420 0.00000 -0.02495 -0.02484 1.34612 D10 -1.95914 0.00500 0.00000 0.00832 0.00812 -1.95102 D11 2.46605 -0.00312 0.00000 0.06315 0.06361 2.52966 D12 -0.50177 -0.00074 0.00000 0.08870 0.08895 -0.41281 D13 -0.86791 0.00579 0.00000 0.09426 0.09457 -0.77334 D14 2.44746 0.00817 0.00000 0.11980 0.11991 2.56737 D15 -1.38040 0.00250 0.00000 0.02008 0.02019 -1.36020 D16 1.94407 -0.00613 0.00000 -0.01005 -0.00967 1.93440 D17 -0.87516 0.00641 0.00000 0.01540 0.01595 -0.85921 D18 0.90846 -0.00765 0.00000 -0.01683 -0.01730 0.89115 D19 2.82983 0.00490 0.00000 0.00417 0.00410 2.83393 D20 -0.00224 -0.00014 0.00000 -0.00003 -0.00007 -0.00231 D21 -0.00930 0.00044 0.00000 0.00143 0.00141 -0.00788 D22 -2.84137 -0.00460 0.00000 -0.00277 -0.00275 -2.84413 D23 2.12872 0.00619 0.00000 0.04091 0.04085 2.16957 D24 -1.30332 0.01067 0.00000 0.04259 0.04250 -1.26081 D25 -2.18536 -0.00431 0.00000 -0.04126 -0.04127 -2.22664 D26 1.25358 -0.00936 0.00000 -0.04426 -0.04427 1.20931 Item Value Threshold Converged? Maximum Force 0.049427 0.000450 NO RMS Force 0.010100 0.000300 NO Maximum Displacement 0.136431 0.001800 NO RMS Displacement 0.056649 0.001200 NO Predicted change in Energy=-1.927471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350063 0.692198 0.141603 2 6 0 -0.402543 1.410693 -0.551224 3 6 0 -0.374623 -1.405323 -0.549361 4 6 0 -1.333326 -0.704009 0.143190 5 1 0 -2.017950 1.203009 0.854446 6 1 0 -0.085745 1.156724 -1.569458 7 1 0 0.000875 -2.352285 -0.127159 8 1 0 -1.987740 -1.227176 0.859742 9 1 0 -0.055612 2.367777 -0.128095 10 1 0 -0.070144 -1.147102 -1.570331 11 6 0 1.538688 -0.681597 0.331854 12 6 0 1.503604 0.692226 0.339288 13 1 0 1.107533 -1.347726 1.105075 14 1 0 2.263588 -1.179013 -0.331345 15 1 0 2.206024 1.235852 -0.311658 16 1 0 1.035550 1.317582 1.122120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376241 0.000000 3 C 2.414231 2.816155 0.000000 4 C 1.396308 2.412578 1.374984 0.000000 5 H 1.102337 2.151414 3.387417 2.147396 0.000000 6 H 2.177617 1.096203 2.772748 2.819920 3.100141 7 H 3.341578 3.808225 1.102720 2.137755 4.204678 8 H 2.146242 3.385561 2.149291 1.102455 2.430378 9 H 2.134457 1.102456 3.809923 3.337966 2.484521 10 H 2.819918 2.773334 1.096251 2.174423 3.898271 11 C 3.204434 2.987622 2.227348 2.878292 4.058882 12 C 2.860506 2.223197 2.952481 3.167980 3.595501 13 H 3.336068 3.554227 2.221995 2.701368 4.041993 14 H 4.096778 3.723329 2.656860 3.659045 5.041002 15 H 3.625847 2.625373 3.700277 4.061644 4.382105 16 H 2.653991 2.208362 3.492370 3.264461 3.067350 6 7 8 9 10 6 H 0.000000 7 H 3.794848 0.000000 8 H 3.898920 2.488861 0.000000 9 H 1.882839 4.720400 4.199122 0.000000 10 H 2.303879 1.881557 3.096585 3.799293 0.000000 11 C 3.103739 2.316628 3.607217 3.471603 2.534432 12 C 2.526875 3.427071 4.018016 2.336038 3.083254 13 H 3.853479 1.937068 3.107319 4.083941 2.930012 14 H 3.536659 2.556977 4.415291 4.242608 2.642426 15 H 2.615440 4.215621 5.002634 2.535734 3.527559 16 H 2.920235 4.012378 3.960418 1.963818 3.813990 11 12 13 14 15 11 C 0.000000 12 C 1.374291 0.000000 13 H 1.107923 2.214656 0.000000 14 H 1.101242 2.128112 1.851548 0.000000 15 H 2.129802 1.101207 3.144629 2.415631 0.000000 16 H 2.207801 1.105881 2.666334 3.139049 1.852677 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 1.356588 0.642071 -0.259669 2 6 0 0.488303 1.392855 0.499569 3 6 0 0.357941 -1.420280 0.500543 4 6 0 1.289021 -0.752602 -0.259639 5 1 0 1.989410 1.129973 -1.019033 6 1 0 0.236803 1.148171 1.538096 7 1 0 -0.081237 -2.352003 0.106835 8 1 0 1.870547 -1.297496 -1.021429 9 1 0 0.146768 2.362885 0.102323 10 1 0 0.137543 -1.153567 1.540762 11 6 0 -1.586401 -0.625541 -0.240404 12 6 0 -1.502012 0.746117 -0.250751 13 1 0 -1.236690 -1.305068 -1.042551 14 1 0 -2.279147 -1.097873 0.473558 15 1 0 -2.135380 1.313353 0.449066 16 1 0 -1.069255 1.355904 -1.065522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4909924 3.5489158 2.3200162 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 141.2581581967 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000547 -0.000419 0.003719 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133325260801 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006342496 0.021019167 -0.010379580 2 6 -0.015855948 0.006831937 0.004543804 3 6 -0.014069847 -0.007565710 0.003830645 4 6 0.005674616 -0.021114213 -0.008888088 5 1 0.003108612 -0.000020052 0.002977410 6 1 0.005892416 -0.003876228 0.004300620 7 1 -0.013612440 -0.010043135 -0.012706830 8 1 0.003055059 0.000069754 0.003080016 9 1 -0.012568861 0.009496449 -0.012645401 10 1 0.006142201 0.004054812 0.004174334 11 6 0.009356133 0.027339588 0.009921692 12 6 0.011881484 -0.027372210 0.010679045 13 1 0.007634128 0.011428938 0.003181092 14 1 -0.005505068 -0.001743642 -0.003129764 15 1 -0.005374453 0.001325280 -0.003002360 16 1 0.007899473 -0.009830735 0.004063366 ------------------------------------------------------------------- Cartesian Forces: Max 0.027372210 RMS 0.010371753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022885724 RMS 0.006442984 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15307 0.00095 0.00803 0.01104 0.01158 Eigenvalues --- 0.01690 0.01834 0.02331 0.02512 0.02697 Eigenvalues --- 0.03716 0.04039 0.05904 0.06094 0.06622 Eigenvalues --- 0.08478 0.08754 0.09390 0.09811 0.10030 Eigenvalues --- 0.10306 0.10512 0.10885 0.11667 0.12496 Eigenvalues --- 0.14381 0.18214 0.27133 0.29082 0.34829 Eigenvalues --- 0.35663 0.35946 0.37771 0.38141 0.40088 Eigenvalues --- 0.40576 0.41045 0.41357 0.47220 0.61058 Eigenvalues --- 0.73071 0.82586 Eigenvectors required to have negative eigenvalues: D18 D17 A21 A22 D23 1 0.36791 -0.35297 0.29946 0.29664 -0.27159 D25 D14 D3 D19 D22 1 0.25382 0.24620 -0.24432 0.16542 -0.15995 RFO step: Lambda0=2.427484059D-03 Lambda=-2.41607190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.04237614 RMS(Int)= 0.00164493 Iteration 2 RMS(Cart)= 0.00186741 RMS(Int)= 0.00042069 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00042068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60072 -0.01040 0.00000 -0.02159 -0.02170 2.57902 R2 2.63864 0.02044 0.00000 0.00421 0.00381 2.64245 R3 2.08311 0.00003 0.00000 0.00097 0.00097 2.08408 R4 2.07152 -0.00139 0.00000 0.00178 0.00178 2.07330 R5 2.08334 -0.00355 0.00000 -0.01505 -0.01541 2.06793 R6 2.59834 -0.00945 0.00000 -0.00732 -0.00763 2.59071 R7 2.08384 -0.00455 0.00000 -0.01593 -0.01629 2.06755 R8 2.07161 -0.00123 0.00000 0.00149 0.00149 2.07310 R9 2.08334 0.00016 0.00000 0.00028 0.00028 2.08362 R10 3.66053 0.02152 0.00000 0.20085 0.20104 3.86156 R11 3.71108 0.02119 0.00000 0.20062 0.20084 3.91192 R12 2.59703 -0.02289 0.00000 -0.00025 0.00016 2.59719 R13 2.09367 -0.00164 0.00000 -0.01271 -0.01254 2.08113 R14 2.08105 -0.00095 0.00000 0.00011 0.00011 2.08116 R15 2.08098 -0.00100 0.00000 0.00041 0.00041 2.08139 R16 2.08981 -0.00088 0.00000 -0.01034 -0.01002 2.07979 A1 2.11105 0.00531 0.00000 0.00491 0.00516 2.11620 A2 2.09528 -0.00334 0.00000 0.00026 0.00017 2.09544 A3 2.05995 -0.00221 0.00000 -0.00472 -0.00487 2.05509 A4 2.14794 -0.00029 0.00000 -0.00906 -0.00892 2.13902 A5 2.06766 0.00200 0.00000 0.01079 0.01000 2.07766 A6 2.05634 -0.00093 0.00000 -0.00582 -0.00558 2.05077 A7 2.07440 0.00110 0.00000 0.00642 0.00569 2.08010 A8 2.14433 0.00033 0.00000 -0.00731 -0.00705 2.13728 A9 2.05362 -0.00065 0.00000 -0.00228 -0.00204 2.05158 A10 2.11507 0.00470 0.00000 0.00089 0.00091 2.11599 A11 2.05798 -0.00195 0.00000 -0.00006 -0.00006 2.05791 A12 2.09348 -0.00300 0.00000 -0.00063 -0.00067 2.09281 A13 1.56355 -0.00340 0.00000 -0.04569 -0.04542 1.51813 A14 1.52572 -0.00185 0.00000 -0.02589 -0.02551 1.50021 A15 2.19855 0.00118 0.00000 0.01381 0.01437 2.21292 A16 2.06189 0.00183 0.00000 -0.00028 -0.00071 2.06119 A17 1.98765 -0.00144 0.00000 -0.00994 -0.01027 1.97739 A18 2.06464 0.00163 0.00000 -0.00183 -0.00239 2.06225 A19 2.18943 0.00186 0.00000 0.01738 0.01811 2.20755 A20 1.99243 -0.00173 0.00000 -0.01128 -0.01168 1.98075 A21 1.66109 0.00882 0.00000 -0.03487 -0.03398 1.62711 A22 1.65782 0.00750 0.00000 -0.05173 -0.05119 1.60663 D1 0.77245 -0.00388 0.00000 -0.03913 -0.03893 0.73352 D2 -2.53338 0.00172 0.00000 -0.06920 -0.06923 -2.60261 D3 -2.56954 -0.00559 0.00000 -0.03703 -0.03678 -2.60632 D4 0.40781 0.00001 0.00000 -0.06710 -0.06708 0.34073 D5 -0.00383 -0.00005 0.00000 0.00192 0.00214 -0.00169 D6 2.94256 -0.00185 0.00000 0.00296 0.00309 2.94565 D7 -2.94897 0.00178 0.00000 -0.00067 -0.00048 -2.94946 D8 -0.00258 -0.00002 0.00000 0.00038 0.00046 -0.00212 D9 1.34612 -0.00030 0.00000 0.04076 0.04151 1.38762 D10 -1.95102 0.00505 0.00000 0.01186 0.01231 -1.93871 D11 2.52966 -0.00175 0.00000 0.06524 0.06523 2.59489 D12 -0.41281 -0.00006 0.00000 0.06411 0.06420 -0.34861 D13 -0.77334 0.00396 0.00000 0.04169 0.04168 -0.73166 D14 2.56737 0.00566 0.00000 0.04056 0.04065 2.60803 D15 -1.36020 0.00021 0.00000 -0.03930 -0.03923 -1.39944 D16 1.93440 -0.00529 0.00000 -0.01645 -0.01632 1.91808 D17 -0.85921 0.00172 0.00000 0.05148 0.05077 -0.80845 D18 0.89115 -0.00148 0.00000 -0.05638 -0.05523 0.83593 D19 2.83393 0.00676 0.00000 0.01448 0.01400 2.84793 D20 -0.00231 -0.00008 0.00000 -0.00071 -0.00079 -0.00310 D21 -0.00788 0.00040 0.00000 0.00130 0.00127 -0.00662 D22 -2.84413 -0.00643 0.00000 -0.01389 -0.01353 -2.85765 D23 2.16957 -0.00077 0.00000 0.02736 0.02832 2.19789 D24 -1.26081 0.00582 0.00000 0.04129 0.04172 -1.21909 D25 -2.22664 0.00285 0.00000 0.00542 0.00428 -2.22235 D26 1.20931 -0.00422 0.00000 -0.01042 -0.01106 1.19825 Item Value Threshold Converged? Maximum Force 0.022886 0.000450 NO RMS Force 0.006443 0.000300 NO Maximum Displacement 0.136787 0.001800 NO RMS Displacement 0.042426 0.001200 NO Predicted change in Energy=-9.204270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334031 0.690643 0.136198 2 6 0 -0.393737 1.405432 -0.547534 3 6 0 -0.367999 -1.411714 -0.549316 4 6 0 -1.322871 -0.707634 0.137691 5 1 0 -2.004582 1.199534 0.848705 6 1 0 -0.055743 1.126081 -1.553242 7 1 0 -0.042186 -2.383083 -0.165468 8 1 0 -1.982553 -1.228262 0.851485 9 1 0 -0.091252 2.385820 -0.166956 10 1 0 -0.036248 -1.126532 -1.555350 11 6 0 1.523814 -0.674037 0.352845 12 6 0 1.499908 0.700047 0.368024 13 1 0 1.145638 -1.348971 1.136602 14 1 0 2.191204 -1.173263 -0.367037 15 1 0 2.153645 1.239077 -0.335691 16 1 0 1.095109 1.338696 1.167734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364759 0.000000 3 C 2.413100 2.817264 0.000000 4 C 1.398323 2.407878 1.370944 0.000000 5 H 1.102848 2.141658 3.384004 2.146523 0.000000 6 H 2.162830 1.097144 2.746957 2.797745 3.093981 7 H 3.347784 3.823926 1.094099 2.130537 4.208882 8 H 2.148118 3.379044 2.145386 1.102603 2.427898 9 H 2.123683 1.094302 3.826755 3.343525 2.469751 10 H 2.801375 2.748515 1.097038 2.167317 3.881289 11 C 3.174360 2.968480 2.221940 2.855002 4.025633 12 C 2.843421 2.218492 2.964814 3.162705 3.572393 13 H 3.362973 3.576692 2.266573 2.739101 4.062222 14 H 4.019288 3.655704 2.576743 3.580543 4.971199 15 H 3.561929 2.561582 3.664835 4.012473 4.323795 16 H 2.717491 2.272281 3.557204 3.330929 3.119171 6 7 8 9 10 6 H 0.000000 7 H 3.773637 0.000000 8 H 3.877916 2.476454 0.000000 9 H 1.873498 4.769156 4.204263 0.000000 10 H 2.252698 1.873695 3.096983 3.777206 0.000000 11 C 3.060815 2.375257 3.584747 3.498765 2.505944 12 C 2.508550 3.488317 4.009943 2.379039 3.065214 13 H 3.847656 2.043452 3.143475 4.144614 2.948379 14 H 3.426782 2.548004 4.348340 4.232814 2.525037 15 H 2.525192 4.239185 4.960371 2.526471 3.446637 16 H 2.961989 4.113697 4.020110 2.070101 3.843502 11 12 13 14 15 11 C 0.000000 12 C 1.374375 0.000000 13 H 1.101285 2.216911 0.000000 14 H 1.101303 2.127791 1.839840 0.000000 15 H 2.128561 1.101426 3.143520 2.412836 0.000000 16 H 2.213351 1.100578 2.688323 3.141160 1.841388 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 1.319881 0.684538 -0.260874 2 6 0 0.443168 1.400678 0.501414 3 6 0 0.404773 -1.416318 0.495452 4 6 0 1.302235 -0.713663 -0.266337 5 1 0 1.930996 1.193321 -1.025042 6 1 0 0.188952 1.118873 1.530825 7 1 0 0.043639 -2.384792 0.136713 8 1 0 1.897698 -1.234330 -1.034494 9 1 0 0.114488 2.383817 0.150836 10 1 0 0.159389 -1.133627 1.526648 11 6 0 -1.552293 -0.667078 -0.243164 12 6 0 -1.523447 0.706939 -0.255462 13 1 0 -1.243893 -1.340576 -1.058098 14 1 0 -2.159598 -1.166239 0.528125 15 1 0 -2.113742 1.246022 0.502219 16 1 0 -1.183833 1.346951 -1.083906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4715092 3.5899352 2.3370242 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 141.4241716839 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.001889 -0.002670 -0.015509 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.124818626644 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0058 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 -0.002269117 0.014686355 -0.002401119 2 6 -0.009497228 0.008806756 -0.003669878 3 6 -0.013920008 -0.004158666 0.000204776 4 6 0.003095170 -0.019687849 -0.005964461 5 1 0.002444038 -0.000100312 0.002881729 6 1 0.006084427 -0.003006732 0.003637341 7 1 -0.008895442 -0.011753321 -0.009102540 8 1 0.002495640 0.000226544 0.002758359 9 1 -0.008346742 0.011525506 -0.009103346 10 1 0.005722712 0.003067845 0.003668054 11 6 0.010728785 0.026992783 0.006006173 12 6 0.012080327 -0.027183846 0.005925592 13 1 0.003749349 0.009333531 0.004930735 14 1 -0.003603342 -0.001131363 -0.002331620 15 1 -0.003652390 0.000980804 -0.002213687 16 1 0.003783821 -0.008598035 0.004773892 ------------------------------------------------------------------- Cartesian Forces: Max 0.027183846 RMS 0.008962308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023181241 RMS 0.005862837 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14539 0.00099 0.00794 0.01033 0.01248 Eigenvalues --- 0.01687 0.01835 0.02338 0.02562 0.02694 Eigenvalues --- 0.03713 0.04216 0.05828 0.06091 0.06832 Eigenvalues --- 0.08447 0.08757 0.09403 0.09804 0.10037 Eigenvalues --- 0.10192 0.10463 0.10809 0.11669 0.12462 Eigenvalues --- 0.14389 0.17842 0.27095 0.29265 0.34823 Eigenvalues --- 0.35661 0.35945 0.37703 0.38132 0.40096 Eigenvalues --- 0.40573 0.41033 0.41371 0.47567 0.61018 Eigenvalues --- 0.73135 0.82545 Eigenvectors required to have negative eigenvalues: D18 D17 D14 A21 D25 1 -0.34232 0.33309 -0.27302 -0.27251 -0.27167 D3 D23 A22 D19 D22 1 0.27087 0.27026 -0.25990 -0.17835 0.17180 RFO step: Lambda0=4.003351933D-03 Lambda=-1.80686188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.06407358 RMS(Int)= 0.00231003 Iteration 2 RMS(Cart)= 0.00317409 RMS(Int)= 0.00061638 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00061637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57902 0.00308 0.00000 0.03285 0.03281 2.61183 R2 2.64245 0.02028 0.00000 0.00812 0.00860 2.65105 R3 2.08408 0.00033 0.00000 0.00067 0.00067 2.08476 R4 2.07330 -0.00069 0.00000 0.00047 0.00047 2.07377 R5 2.06793 0.00059 0.00000 -0.00646 -0.00601 2.06192 R6 2.59071 -0.00506 0.00000 0.01869 0.01925 2.60996 R7 2.06755 0.00036 0.00000 0.00093 0.00137 2.06892 R8 2.07310 -0.00084 0.00000 0.00094 0.00094 2.07404 R9 2.08362 0.00019 0.00000 0.00176 0.00176 2.08538 R10 3.86156 0.01826 0.00000 0.18184 0.18165 4.04321 R11 3.91192 0.01799 0.00000 0.17704 0.17673 4.08866 R12 2.59719 -0.02318 0.00000 -0.01319 -0.01368 2.58352 R13 2.08113 0.00179 0.00000 -0.00890 -0.00894 2.07219 R14 2.08116 -0.00015 0.00000 0.00151 0.00151 2.08267 R15 2.08139 -0.00027 0.00000 0.00066 0.00066 2.08205 R16 2.07979 0.00184 0.00000 -0.01692 -0.01744 2.06235 A1 2.11620 0.00434 0.00000 0.01998 0.02003 2.13624 A2 2.09544 -0.00251 0.00000 -0.01571 -0.01584 2.07960 A3 2.05509 -0.00215 0.00000 -0.00297 -0.00298 2.05211 A4 2.13902 0.00078 0.00000 -0.00239 -0.00277 2.13625 A5 2.07766 0.00130 0.00000 -0.01252 -0.01254 2.06512 A6 2.05077 -0.00102 0.00000 0.00654 0.00591 2.05668 A7 2.08010 0.00031 0.00000 0.00288 0.00245 2.08255 A8 2.13728 0.00103 0.00000 -0.00764 -0.00825 2.12903 A9 2.05158 -0.00043 0.00000 -0.00424 -0.00464 2.04694 A10 2.11599 0.00417 0.00000 0.03306 0.03376 2.14974 A11 2.05791 -0.00209 0.00000 -0.01235 -0.01279 2.04512 A12 2.09281 -0.00238 0.00000 -0.01879 -0.01908 2.07373 A13 1.51813 -0.00397 0.00000 -0.07487 -0.07575 1.44238 A14 1.50021 -0.00388 0.00000 -0.10318 -0.10423 1.39598 A15 2.21292 -0.00060 0.00000 -0.02072 -0.02043 2.19249 A16 2.06119 0.00174 0.00000 0.01090 0.01080 2.07199 A17 1.97739 -0.00009 0.00000 0.00524 0.00503 1.98242 A18 2.06225 0.00180 0.00000 0.01562 0.01588 2.07813 A19 2.20755 -0.00059 0.00000 -0.03009 -0.03033 2.17722 A20 1.98075 -0.00010 0.00000 0.01040 0.01038 1.99114 A21 1.62711 0.01029 0.00000 -0.04900 -0.05107 1.57604 A22 1.60663 0.01051 0.00000 -0.00361 -0.00483 1.60180 D1 0.73352 -0.00324 0.00000 -0.01545 -0.01575 0.71778 D2 -2.60261 0.00312 0.00000 -0.06591 -0.06552 -2.66813 D3 -2.60632 -0.00538 0.00000 -0.00814 -0.00878 -2.61510 D4 0.34073 0.00098 0.00000 -0.05860 -0.05855 0.28218 D5 -0.00169 -0.00007 0.00000 -0.00317 -0.00381 -0.00550 D6 2.94565 -0.00216 0.00000 0.00574 0.00525 2.95089 D7 -2.94946 0.00208 0.00000 -0.00884 -0.00921 -2.95867 D8 -0.00212 -0.00001 0.00000 0.00008 -0.00015 -0.00227 D9 1.38762 -0.00117 0.00000 0.07776 0.07645 1.46408 D10 -1.93871 0.00506 0.00000 0.02899 0.02812 -1.91059 D11 2.59489 -0.00287 0.00000 0.06959 0.06927 2.66416 D12 -0.34861 -0.00080 0.00000 0.05964 0.05925 -0.28936 D13 -0.73166 0.00297 0.00000 0.01125 0.01094 -0.72071 D14 2.60803 0.00505 0.00000 0.00130 0.00092 2.60895 D15 -1.39944 0.00055 0.00000 -0.06848 -0.06945 -1.46888 D16 1.91808 -0.00516 0.00000 -0.01258 -0.01341 1.90467 D17 -0.80845 -0.00231 0.00000 0.06402 0.06358 -0.74487 D18 0.83593 0.00120 0.00000 -0.07255 -0.07336 0.76257 D19 2.84793 0.00478 0.00000 -0.02249 -0.02171 2.82622 D20 -0.00310 -0.00008 0.00000 -0.00710 -0.00692 -0.01002 D21 -0.00662 0.00011 0.00000 -0.00347 -0.00337 -0.00999 D22 -2.85765 -0.00475 0.00000 0.01192 0.01143 -2.84623 D23 2.19789 -0.00136 0.00000 0.03355 0.03242 2.23031 D24 -1.21909 0.00339 0.00000 0.01635 0.01597 -1.20312 D25 -2.22235 0.00195 0.00000 -0.06337 -0.06173 -2.28408 D26 1.19825 -0.00300 0.00000 -0.04973 -0.04879 1.14946 Item Value Threshold Converged? Maximum Force 0.023181 0.000450 NO RMS Force 0.005863 0.000300 NO Maximum Displacement 0.172075 0.001800 NO RMS Displacement 0.065968 0.001200 NO Predicted change in Energy=-6.315835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320219 0.700502 0.132097 2 6 0 -0.363964 1.457815 -0.517757 3 6 0 -0.326871 -1.441053 -0.518155 4 6 0 -1.296155 -0.702166 0.131509 5 1 0 -2.024499 1.198928 0.819574 6 1 0 0.023979 1.190557 -1.508888 7 1 0 -0.075827 -2.440055 -0.147198 8 1 0 -1.984189 -1.218363 0.822843 9 1 0 -0.154509 2.460546 -0.141986 10 1 0 0.042637 -1.166890 -1.514588 11 6 0 1.501639 -0.685383 0.340190 12 6 0 1.464835 0.681259 0.338201 13 1 0 1.193441 -1.331353 1.170952 14 1 0 2.122839 -1.199468 -0.411111 15 1 0 2.062587 1.231764 -0.405803 16 1 0 1.112393 1.295194 1.168810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382121 0.000000 3 C 2.448638 2.899106 0.000000 4 C 1.402875 2.440501 1.381133 0.000000 5 H 1.103205 2.147755 3.411885 2.148971 0.000000 6 H 2.177121 1.097391 2.833729 2.831264 3.101300 7 H 3.389634 3.926032 1.094823 2.141760 4.239595 8 H 2.144767 3.403566 2.143494 1.103536 2.417629 9 H 2.128792 1.091120 3.923479 3.373559 2.452171 10 H 2.838328 2.836913 1.097534 2.172089 3.913881 11 C 3.150692 2.968138 2.156674 2.805616 4.026671 12 C 2.792737 2.163380 2.906504 3.095102 3.560219 13 H 3.395017 3.613407 2.275184 2.770272 4.108640 14 H 3.969838 3.640978 2.463921 3.497323 4.946444 15 H 3.466259 2.439628 3.586933 3.912792 4.266954 16 H 2.710357 2.247351 3.521985 3.296445 3.157741 6 7 8 9 10 6 H 0.000000 7 H 3.878853 0.000000 8 H 3.908017 2.464824 0.000000 9 H 1.874339 4.901235 4.220544 0.000000 10 H 2.357528 1.872095 3.094230 3.883451 0.000000 11 C 3.020218 2.409320 3.559216 3.587782 2.408472 12 C 2.397329 3.514521 3.967267 2.453307 2.978444 13 H 3.861245 2.139575 3.198637 4.233116 2.926350 14 H 3.364900 2.538275 4.288436 4.319079 2.354987 15 H 2.318279 4.256988 4.887646 2.548532 3.326131 16 H 2.892345 4.134711 4.003309 2.163624 3.795637 11 12 13 14 15 11 C 0.000000 12 C 1.367138 0.000000 13 H 1.096554 2.194934 0.000000 14 H 1.102101 2.128749 1.839592 0.000000 15 H 2.132280 1.101773 3.132274 2.431985 0.000000 16 H 2.181927 1.091350 2.627798 3.120976 1.840189 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 1.395726 0.512922 -0.239719 2 6 0 0.598229 1.388241 0.473074 3 6 0 0.166872 -1.478583 0.481150 4 6 0 1.180989 -0.873412 -0.234995 5 1 0 2.112604 0.916191 -0.974921 6 1 0 0.246248 1.168661 1.489027 7 1 0 -0.242654 -2.431318 0.130120 8 1 0 1.743390 -1.473076 -0.971133 9 1 0 0.502042 2.412974 0.110839 10 1 0 -0.092804 -1.164332 1.500167 11 6 0 -1.596122 -0.474798 -0.250637 12 6 0 -1.373523 0.874094 -0.253602 13 1 0 -1.436331 -1.150320 -1.099498 14 1 0 -2.228656 -0.905362 0.542547 15 1 0 -1.838421 1.495071 0.528806 16 1 0 -0.998439 1.440724 -1.107584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3823569 3.7380011 2.3497892 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 141.6507103954 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997848 0.003275 0.006490 0.065169 Ang= 7.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120623235706 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007710638 0.005541152 -0.008624436 2 6 -0.016574528 -0.009004213 0.002355196 3 6 -0.013410112 0.006768605 0.002197143 4 6 0.004908066 -0.007511199 -0.005922092 5 1 0.002016671 -0.000566419 0.001906201 6 1 0.001847019 -0.001510269 0.001660690 7 1 -0.007463868 -0.008513550 -0.007213688 8 1 0.001893015 0.000376600 0.002128267 9 1 -0.004830290 0.010351341 -0.006793848 10 1 0.002450154 0.001802739 0.001595657 11 6 0.006396210 0.006238898 -0.000344535 12 6 0.009437350 -0.006596296 0.000920830 13 1 0.003287234 0.005708279 0.007073211 14 1 -0.000802844 -0.000561665 -0.000579192 15 1 -0.000329071 0.000125714 -0.000479984 16 1 0.003464354 -0.002649717 0.010120578 ------------------------------------------------------------------- Cartesian Forces: Max 0.016574528 RMS 0.005942810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014699541 RMS 0.004165256 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13905 -0.00569 0.00603 0.00828 0.01199 Eigenvalues --- 0.01696 0.01873 0.02331 0.02688 0.02710 Eigenvalues --- 0.03898 0.04511 0.05686 0.06316 0.07881 Eigenvalues --- 0.08361 0.08960 0.09425 0.09769 0.10014 Eigenvalues --- 0.10180 0.10420 0.10660 0.11643 0.12529 Eigenvalues --- 0.14433 0.18734 0.27045 0.29472 0.34885 Eigenvalues --- 0.35931 0.36253 0.37746 0.38124 0.40085 Eigenvalues --- 0.40572 0.41028 0.41378 0.47426 0.60890 Eigenvalues --- 0.74663 0.82546 Eigenvectors required to have negative eigenvalues: D18 D17 D14 D3 A22 1 0.33336 -0.32677 0.28240 -0.27968 0.27531 D23 A21 D25 D22 D19 1 -0.26629 0.26032 0.24278 -0.17410 0.17329 RFO step: Lambda0=3.193551094D-03 Lambda=-1.96073764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.05106442 RMS(Int)= 0.00230945 Iteration 2 RMS(Cart)= 0.00340378 RMS(Int)= 0.00100001 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00099999 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61183 -0.01129 0.00000 -0.00087 -0.00106 2.61077 R2 2.65105 0.00031 0.00000 -0.01079 -0.01188 2.63917 R3 2.08476 -0.00036 0.00000 0.00041 0.00041 2.08517 R4 2.07377 -0.00048 0.00000 0.00156 0.00156 2.07532 R5 2.06192 0.00721 0.00000 0.00399 0.00305 2.06497 R6 2.60996 -0.01135 0.00000 -0.02697 -0.02794 2.58203 R7 2.06892 0.00259 0.00000 -0.01185 -0.01292 2.05599 R8 2.07404 -0.00017 0.00000 0.00118 0.00118 2.07522 R9 2.08538 -0.00002 0.00000 0.00080 0.00080 2.08618 R10 4.04321 0.01470 0.00000 0.18589 0.18618 4.22939 R11 4.08866 0.01406 0.00000 0.18942 0.19020 4.27886 R12 2.58352 -0.00468 0.00000 0.01213 0.01321 2.59673 R13 2.07219 0.00192 0.00000 -0.01175 -0.01128 2.06090 R14 2.08267 0.00020 0.00000 0.00074 0.00074 2.08341 R15 2.08205 0.00021 0.00000 0.00194 0.00194 2.08398 R16 2.06235 0.00454 0.00000 0.00950 0.01032 2.07267 A1 2.13624 0.00013 0.00000 0.00412 0.00402 2.14026 A2 2.07960 -0.00007 0.00000 -0.00499 -0.00488 2.07473 A3 2.05211 -0.00026 0.00000 0.00285 0.00278 2.05489 A4 2.13625 -0.00073 0.00000 -0.01907 -0.01906 2.11719 A5 2.06512 0.00174 0.00000 0.02473 0.02306 2.08818 A6 2.05668 -0.00052 0.00000 -0.01629 -0.01582 2.04087 A7 2.08255 -0.00077 0.00000 -0.02198 -0.02366 2.05889 A8 2.12903 0.00057 0.00000 0.00328 0.00335 2.13238 A9 2.04694 0.00063 0.00000 0.00512 0.00493 2.05187 A10 2.14974 -0.00223 0.00000 -0.02033 -0.02127 2.12847 A11 2.04512 0.00101 0.00000 0.01039 0.01085 2.05598 A12 2.07373 0.00100 0.00000 0.01118 0.01155 2.08527 A13 1.44238 0.00289 0.00000 -0.04543 -0.04674 1.39564 A14 1.39598 0.00571 0.00000 0.01936 0.02030 1.41628 A15 2.19249 0.00010 0.00000 0.00709 0.00759 2.20008 A16 2.07199 0.00110 0.00000 -0.00684 -0.00755 2.06444 A17 1.98242 -0.00032 0.00000 -0.00917 -0.00975 1.97267 A18 2.07813 0.00032 0.00000 -0.01785 -0.01888 2.05925 A19 2.17722 0.00192 0.00000 0.03322 0.03422 2.21144 A20 1.99114 -0.00105 0.00000 -0.02301 -0.02346 1.96768 A21 1.57604 0.00481 0.00000 -0.01753 -0.01515 1.56089 A22 1.60180 0.00060 0.00000 -0.10260 -0.10066 1.50114 D1 0.71778 -0.00185 0.00000 -0.00557 -0.00488 0.71290 D2 -2.66813 0.00037 0.00000 -0.05835 -0.05810 -2.72623 D3 -2.61510 -0.00312 0.00000 0.00703 0.00773 -2.60737 D4 0.28218 -0.00090 0.00000 -0.04574 -0.04550 0.23669 D5 -0.00550 -0.00005 0.00000 0.00241 0.00327 -0.00224 D6 2.95089 -0.00132 0.00000 0.01156 0.01182 2.96272 D7 -2.95867 0.00118 0.00000 -0.00918 -0.00841 -2.96707 D8 -0.00227 -0.00009 0.00000 -0.00003 0.00015 -0.00212 D9 1.46408 -0.00191 0.00000 0.02213 0.02415 1.48823 D10 -1.91059 0.00017 0.00000 -0.02896 -0.02756 -1.93815 D11 2.66416 -0.00038 0.00000 0.06212 0.06138 2.72554 D12 -0.28936 0.00092 0.00000 0.05298 0.05283 -0.23653 D13 -0.72071 0.00182 0.00000 -0.00315 -0.00309 -0.72380 D14 2.60895 0.00312 0.00000 -0.01229 -0.01163 2.59732 D15 -1.46888 0.00105 0.00000 -0.04189 -0.04032 -1.50921 D16 1.90467 -0.00105 0.00000 0.02037 0.02112 1.92579 D17 -0.74487 -0.00495 0.00000 0.05534 0.05450 -0.69037 D18 0.76257 0.00591 0.00000 -0.04507 -0.04295 0.71962 D19 2.82622 0.00436 0.00000 -0.03062 -0.03196 2.79426 D20 -0.01002 -0.00025 0.00000 0.00485 0.00438 -0.00564 D21 -0.00999 0.00078 0.00000 0.00776 0.00747 -0.00252 D22 -2.84623 -0.00384 0.00000 0.04323 0.04381 -2.80241 D23 2.23031 -0.00490 0.00000 0.05298 0.05449 2.28480 D24 -1.20312 -0.00126 0.00000 0.01648 0.01697 -1.18616 D25 -2.28408 0.00880 0.00000 0.02604 0.02319 -2.26089 D26 1.14946 0.00421 0.00000 0.05976 0.05786 1.20732 Item Value Threshold Converged? Maximum Force 0.014700 0.000450 NO RMS Force 0.004165 0.000300 NO Maximum Displacement 0.192473 0.001800 NO RMS Displacement 0.052669 0.001200 NO Predicted change in Energy=-5.369083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305968 0.672737 0.131635 2 6 0 -0.349285 1.423400 -0.524086 3 6 0 -0.338605 -1.441175 -0.526147 4 6 0 -1.298355 -0.723831 0.130516 5 1 0 -2.005758 1.181917 0.816156 6 1 0 0.018976 1.136084 -1.518022 7 1 0 -0.139881 -2.456173 -0.188510 8 1 0 -1.991026 -1.243013 0.815634 9 1 0 -0.149717 2.447487 -0.199295 10 1 0 0.024482 -1.156936 -1.522806 11 6 0 1.477481 -0.655873 0.352940 12 6 0 1.478372 0.717872 0.385512 13 1 0 1.216551 -1.317368 1.179807 14 1 0 2.060650 -1.160112 -0.435190 15 1 0 2.065954 1.253263 -0.378861 16 1 0 1.214245 1.353554 1.239406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381559 0.000000 3 C 2.416008 2.864596 0.000000 4 C 1.396589 2.437178 1.366349 0.000000 5 H 1.103422 2.144404 3.385527 2.145320 0.000000 6 H 2.165995 1.098214 2.784591 2.812885 3.090314 7 H 3.354450 3.899686 1.087985 2.108281 4.210292 8 H 2.146453 3.405866 2.137788 1.103961 2.424975 9 H 2.143867 1.092736 3.906943 3.389012 2.465298 10 H 2.802673 2.792002 1.098159 2.161239 3.881089 11 C 3.092211 2.903381 2.165101 2.785562 3.965476 12 C 2.796255 2.159969 2.965469 3.139067 3.541180 13 H 3.379687 3.587046 2.311734 2.788915 4.094135 14 H 3.874886 3.534151 2.417373 3.434134 4.856608 15 H 3.459404 2.425575 3.614360 3.935345 4.244054 16 H 2.835867 2.357840 3.652264 3.443592 3.252233 6 7 8 9 10 6 H 0.000000 7 H 3.833686 0.000000 8 H 3.891807 2.430391 0.000000 9 H 1.867425 4.903682 4.247386 0.000000 10 H 2.293032 1.869593 3.088362 3.843682 0.000000 11 C 2.973019 2.479942 3.548149 3.547334 2.425014 12 C 2.434785 3.608712 4.008341 2.446271 3.044729 13 H 3.838215 2.238097 3.229040 4.235888 2.958189 14 H 3.257832 2.565728 4.241168 4.237469 2.308441 15 H 2.345536 4.319937 4.910936 2.523413 3.359357 16 H 3.013199 4.287962 4.146746 2.264276 3.917641 11 12 13 14 15 11 C 0.000000 12 C 1.374131 0.000000 13 H 1.090582 2.200376 0.000000 14 H 1.102494 2.130592 1.829056 0.000000 15 H 2.127588 1.102797 3.123951 2.414038 0.000000 16 H 2.211992 1.096809 2.671587 3.136748 1.831462 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 1.176812 0.864580 -0.250848 2 6 0 0.177184 1.464350 0.490588 3 6 0 0.604657 -1.368120 0.473570 4 6 0 1.382860 -0.516703 -0.258823 5 1 0 1.728498 1.470368 -0.989904 6 1 0 -0.055196 1.130466 1.510684 7 1 0 0.534859 -2.403701 0.147361 8 1 0 2.084656 -0.928262 -1.005033 9 1 0 -0.203974 2.443802 0.191483 10 1 0 0.290254 -1.136369 1.499921 11 6 0 -1.379457 -0.875282 -0.239215 12 6 0 -1.593117 0.481945 -0.261996 13 1 0 -1.093230 -1.494380 -1.090192 14 1 0 -1.808103 -1.457700 0.592978 15 1 0 -2.187060 0.926092 0.554169 16 1 0 -1.504343 1.145069 -1.131120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4060219 3.7310059 2.3676010 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 141.7109622245 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989754 -0.004313 -0.005998 -0.142593 Ang= -16.42 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) = 0.118004121709 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003270987 0.015429947 -0.004214705 2 6 -0.011813912 -0.006179611 0.002642338 3 6 -0.003272892 -0.003253213 -0.006491765 4 6 -0.006219517 -0.000296826 0.001610165 5 1 0.001797500 -0.000422302 0.002148213 6 1 0.003662312 -0.001702860 0.002052120 7 1 -0.001491544 -0.012064132 -0.005486114 8 1 0.001803508 0.000755690 0.002214226 9 1 -0.005339077 0.007594173 -0.005134391 10 1 0.003706664 0.001727665 0.002040655 11 6 0.008766586 0.011350344 -0.001380582 12 6 0.005224358 -0.010057615 -0.002697928 13 1 0.000096591 0.003778595 0.009140399 14 1 0.000144880 0.000029819 -0.000740884 15 1 -0.000271352 0.000467138 -0.000689939 16 1 -0.000065093 -0.007156811 0.004988191 ------------------------------------------------------------------- Cartesian Forces: Max 0.015429947 RMS 0.005445276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011313794 RMS 0.003956687 Search for a saddle point. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13517 -0.00857 0.00744 0.00905 0.01379 Eigenvalues --- 0.01714 0.02264 0.02422 0.02684 0.02967 Eigenvalues --- 0.03872 0.04466 0.05682 0.06262 0.08186 Eigenvalues --- 0.08457 0.09417 0.09555 0.09761 0.09993 Eigenvalues --- 0.10374 0.10639 0.11398 0.11735 0.12879 Eigenvalues --- 0.14488 0.18722 0.27358 0.30269 0.34893 Eigenvalues --- 0.35956 0.36676 0.37735 0.38352 0.40097 Eigenvalues --- 0.40596 0.41022 0.41460 0.47998 0.60922 Eigenvalues --- 0.75265 0.82498 Eigenvectors required to have negative eigenvalues: D18 D17 D3 D14 D25 1 0.31735 -0.31428 -0.28574 0.27972 0.27066 D23 A21 A22 R11 R10 1 -0.26489 0.25177 0.23822 0.18668 0.18369 RFO step: Lambda0=2.596373376D-03 Lambda=-1.68559746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04906616 RMS(Int)= 0.00178629 Iteration 2 RMS(Cart)= 0.00238603 RMS(Int)= 0.00072324 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00072324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00963 0.00000 -0.03385 -0.03450 2.57627 R2 2.63917 0.00855 0.00000 -0.00096 -0.00123 2.63794 R3 2.08517 0.00000 0.00000 0.00126 0.00126 2.08643 R4 2.07532 -0.00018 0.00000 0.00079 0.00079 2.07611 R5 2.06497 0.00114 0.00000 -0.00872 -0.00900 2.05597 R6 2.58203 0.01131 0.00000 0.03919 0.03955 2.62157 R7 2.05599 0.00785 0.00000 0.01256 0.01233 2.06833 R8 2.07522 -0.00018 0.00000 0.00080 0.00080 2.07601 R9 2.08618 -0.00011 0.00000 -0.00089 -0.00089 2.08530 R10 4.22939 0.00970 0.00000 0.18131 0.18167 4.41106 R11 4.27886 0.00937 0.00000 0.17383 0.17373 4.45259 R12 2.59673 -0.01062 0.00000 0.00229 0.00256 2.59929 R13 2.06090 0.00528 0.00000 0.01192 0.01234 2.07324 R14 2.08341 0.00059 0.00000 0.00235 0.00235 2.08576 R15 2.08398 0.00056 0.00000 0.00088 0.00088 2.08486 R16 2.07267 0.00218 0.00000 -0.01557 -0.01569 2.05698 A1 2.14026 -0.00121 0.00000 -0.01130 -0.01205 2.12821 A2 2.07473 0.00070 0.00000 0.00931 0.00953 2.08426 A3 2.05489 0.00033 0.00000 0.00399 0.00437 2.05926 A4 2.11719 0.00190 0.00000 0.01066 0.01007 2.12726 A5 2.08818 -0.00236 0.00000 -0.03741 -0.03814 2.05004 A6 2.04087 0.00110 0.00000 0.00758 0.00647 2.04734 A7 2.05889 0.00281 0.00000 0.02986 0.02884 2.08773 A8 2.13238 0.00001 0.00000 -0.02271 -0.02310 2.10928 A9 2.05187 -0.00166 0.00000 -0.02098 -0.02081 2.03106 A10 2.12847 0.00194 0.00000 0.01506 0.01539 2.14386 A11 2.05598 -0.00143 0.00000 0.00113 0.00083 2.05681 A12 2.08527 -0.00070 0.00000 -0.01378 -0.01388 2.07139 A13 1.39564 -0.00110 0.00000 -0.01831 -0.01767 1.37797 A14 1.41628 -0.00366 0.00000 -0.08423 -0.08543 1.33085 A15 2.20008 -0.00201 0.00000 0.00662 0.00677 2.20685 A16 2.06444 0.00128 0.00000 -0.00909 -0.00999 2.05445 A17 1.97267 0.00126 0.00000 -0.01318 -0.01372 1.95895 A18 2.05925 0.00208 0.00000 0.00456 0.00409 2.06335 A19 2.21144 -0.00377 0.00000 -0.02547 -0.02604 2.18539 A20 1.96768 0.00178 0.00000 0.00479 0.00413 1.97181 A21 1.56089 0.00287 0.00000 -0.10355 -0.10343 1.45746 A22 1.50114 0.00770 0.00000 -0.00334 -0.00256 1.49858 D1 0.71290 -0.00189 0.00000 0.00163 0.00122 0.71411 D2 -2.72623 0.00081 0.00000 -0.07255 -0.07206 -2.79829 D3 -2.60737 -0.00305 0.00000 0.01539 0.01448 -2.59288 D4 0.23669 -0.00035 0.00000 -0.05880 -0.05879 0.17790 D5 -0.00224 0.00049 0.00000 -0.00004 -0.00117 -0.00341 D6 2.96272 -0.00085 0.00000 0.01419 0.01340 2.97611 D7 -2.96707 0.00161 0.00000 -0.01418 -0.01479 -2.98187 D8 -0.00212 0.00026 0.00000 0.00004 -0.00022 -0.00234 D9 1.48823 0.00016 0.00000 0.05142 0.04908 1.53731 D10 -1.93815 0.00291 0.00000 -0.01863 -0.01973 -1.95788 D11 2.72554 -0.00120 0.00000 0.06272 0.06261 2.78814 D12 -0.23653 0.00023 0.00000 0.04674 0.04644 -0.19009 D13 -0.72380 0.00288 0.00000 0.00774 0.00715 -0.71665 D14 2.59732 0.00431 0.00000 -0.00824 -0.00901 2.58830 D15 -1.50921 0.00296 0.00000 -0.01650 -0.01865 -1.52786 D16 1.92579 -0.00118 0.00000 0.03677 0.03531 1.96110 D17 -0.69037 -0.00581 0.00000 0.02675 0.02539 -0.66497 D18 0.71962 0.00682 0.00000 -0.05221 -0.05273 0.66689 D19 2.79426 0.00138 0.00000 -0.06886 -0.06860 2.72566 D20 -0.00564 0.00060 0.00000 -0.01062 -0.01016 -0.01580 D21 -0.00252 -0.00083 0.00000 -0.00923 -0.00893 -0.01145 D22 -2.80241 -0.00161 0.00000 0.04902 0.04951 -2.75291 D23 2.28480 -0.00453 0.00000 0.00934 0.01045 2.29524 D24 -1.18616 -0.00237 0.00000 -0.04717 -0.04611 -1.23227 D25 -2.26089 0.00068 0.00000 -0.06321 -0.06289 -2.32378 D26 1.20732 -0.00018 0.00000 -0.00787 -0.00747 1.19985 Item Value Threshold Converged? Maximum Force 0.011314 0.000450 NO RMS Force 0.003957 0.000300 NO Maximum Displacement 0.155425 0.001800 NO RMS Displacement 0.050308 0.001200 NO Predicted change in Energy=-4.222822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297320 0.705477 0.135599 2 6 0 -0.353333 1.441199 -0.517237 3 6 0 -0.303264 -1.427678 -0.523724 4 6 0 -1.275369 -0.690288 0.136429 5 1 0 -2.010568 1.212839 0.808558 6 1 0 0.021314 1.155192 -1.509622 7 1 0 -0.124548 -2.468191 -0.235024 8 1 0 -1.971320 -1.216336 0.812165 9 1 0 -0.231965 2.480260 -0.218387 10 1 0 0.048731 -1.130657 -1.521099 11 6 0 1.471742 -0.693160 0.376698 12 6 0 1.437526 0.681877 0.369070 13 1 0 1.292485 -1.344749 1.240965 14 1 0 2.058336 -1.196354 -0.411295 15 1 0 2.004392 1.213511 -0.414008 16 1 0 1.211277 1.308891 1.229603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363303 0.000000 3 C 2.444014 2.869322 0.000000 4 C 1.395937 2.412606 1.387276 0.000000 5 H 1.104089 2.134551 3.414996 2.148061 0.000000 6 H 2.155874 1.098630 2.783624 2.792251 3.083152 7 H 3.403664 3.926235 1.094512 2.150188 4.265691 8 H 2.146015 3.383443 2.147481 1.103491 2.429496 9 H 2.100034 1.087974 3.920496 3.356629 2.413379 10 H 2.815650 2.789953 1.098580 2.166695 3.893583 11 C 3.111594 2.947119 2.121538 2.757600 3.993221 12 C 2.744895 2.137589 2.877091 3.049059 3.516308 13 H 3.483152 3.682594 2.380634 2.870922 4.199809 14 H 3.895700 3.575480 2.375564 3.416094 4.883465 15 H 3.385480 2.370942 3.509016 3.832006 4.196972 16 H 2.802501 2.348821 3.585638 3.372707 3.250659 6 7 8 9 10 6 H 0.000000 7 H 3.843798 0.000000 8 H 3.871101 2.464612 0.000000 9 H 1.867416 4.949645 4.213338 0.000000 10 H 2.286042 1.863602 3.087404 3.848969 0.000000 11 C 3.013030 2.464362 3.509703 3.650662 2.412052 12 C 2.399827 3.567623 3.926802 2.523189 2.964248 13 H 3.928271 2.334233 3.294356 4.368564 3.036734 14 H 3.299325 2.532513 4.211339 4.335917 2.296626 15 H 2.266357 4.256683 4.818085 2.577637 3.247365 16 H 2.990483 4.265666 4.084109 2.356210 3.856068 11 12 13 14 15 11 C 0.000000 12 C 1.375484 0.000000 13 H 1.097114 2.210985 0.000000 14 H 1.103735 2.126529 1.827159 0.000000 15 H 2.131743 1.103260 3.128968 2.410470 0.000000 16 H 2.191687 1.088509 2.654907 3.112283 1.827453 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 1.412207 0.397386 -0.258444 2 6 0 0.716746 1.311231 0.476277 3 6 0 0.027274 -1.474008 0.485230 4 6 0 1.078760 -0.958142 -0.258273 5 1 0 2.159846 0.746942 -0.991833 6 1 0 0.374969 1.095477 1.497858 7 1 0 -0.403854 -2.442460 0.212859 8 1 0 1.578315 -1.611928 -0.993596 9 1 0 0.805365 2.357150 0.190119 10 1 0 -0.161726 -1.126638 1.510164 11 6 0 -1.609670 -0.344401 -0.253231 12 6 0 -1.268361 0.988053 -0.247735 13 1 0 -1.656124 -1.001642 -1.130462 14 1 0 -2.223461 -0.720456 0.583474 15 1 0 -1.632059 1.616339 0.583026 16 1 0 -0.983000 1.566508 -1.124553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3952144 3.8086819 2.3978534 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 141.9616830931 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982517 0.003196 -0.000467 0.186145 Ang= 21.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116795440987 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013689277 -0.012575699 0.006773633 2 6 0.007575284 0.005745296 -0.009103469 3 6 -0.006986443 0.008180226 0.005135450 4 6 0.001174895 -0.009971828 -0.003000152 5 1 0.001382519 -0.001009112 0.002053378 6 1 0.002794956 -0.000850804 0.000815818 7 1 -0.004170307 -0.005310828 -0.003834981 8 1 0.001694802 0.000494342 0.001771302 9 1 0.001144433 0.011039438 -0.004199455 10 1 0.002673401 0.001489568 0.001029258 11 6 0.001166479 -0.001691936 -0.006392172 12 6 0.005258533 0.000120393 -0.004728893 13 1 -0.001617284 0.006958653 0.004761790 14 1 0.001374539 -0.000217257 -0.000261223 15 1 0.001308992 -0.000254491 -0.000268359 16 1 -0.001085521 -0.002145959 0.009448075 ------------------------------------------------------------------- Cartesian Forces: Max 0.013689277 RMS 0.005241035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023181139 RMS 0.004250992 Search for a saddle point. Step number 18 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13688 -0.02147 0.00762 0.00943 0.01436 Eigenvalues --- 0.01713 0.02274 0.02630 0.02696 0.03855 Eigenvalues --- 0.04005 0.04387 0.06206 0.06463 0.08009 Eigenvalues --- 0.08663 0.09284 0.09563 0.09775 0.10112 Eigenvalues --- 0.10325 0.10538 0.11374 0.11747 0.12866 Eigenvalues --- 0.14498 0.18950 0.27476 0.34049 0.34893 Eigenvalues --- 0.36667 0.36917 0.37742 0.38811 0.40093 Eigenvalues --- 0.40655 0.41047 0.42434 0.47975 0.60868 Eigenvalues --- 0.75422 0.82546 Eigenvectors required to have negative eigenvalues: D18 D17 D23 D14 D3 1 0.32144 -0.31004 -0.28167 0.28063 -0.27890 D25 A21 A22 D19 D22 1 0.27405 0.25081 0.24225 0.19026 -0.18866 RFO step: Lambda0=6.424000258D-04 Lambda=-2.80658011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.04874782 RMS(Int)= 0.00199933 Iteration 2 RMS(Cart)= 0.00265130 RMS(Int)= 0.00069883 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00069882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57627 0.02318 0.00000 0.06924 0.06990 2.64617 R2 2.63794 0.00139 0.00000 0.00389 0.00432 2.64226 R3 2.08643 -0.00011 0.00000 -0.00185 -0.00185 2.08457 R4 2.07611 0.00044 0.00000 -0.00004 -0.00004 2.07607 R5 2.05597 0.00954 0.00000 0.02171 0.02207 2.07805 R6 2.62157 -0.00922 0.00000 -0.00835 -0.00856 2.61301 R7 2.06833 0.00053 0.00000 0.00005 0.00051 2.06884 R8 2.07601 0.00032 0.00000 0.00104 0.00104 2.07706 R9 2.08530 -0.00022 0.00000 0.00003 0.00003 2.08533 R10 4.41106 0.00413 0.00000 0.15701 0.15675 4.56781 R11 4.45259 0.00359 0.00000 0.15842 0.15824 4.61083 R12 2.59929 -0.00143 0.00000 -0.00502 -0.00545 2.59384 R13 2.07324 0.00223 0.00000 -0.01040 -0.01097 2.06228 R14 2.08576 0.00102 0.00000 0.00058 0.00058 2.08634 R15 2.08486 0.00074 0.00000 0.00108 0.00108 2.08594 R16 2.05698 0.00599 0.00000 0.01314 0.01326 2.07024 A1 2.12821 0.00142 0.00000 0.01396 0.01454 2.14274 A2 2.08426 -0.00002 0.00000 -0.01336 -0.01360 2.07066 A3 2.05926 -0.00151 0.00000 0.00082 0.00046 2.05972 A4 2.12726 -0.00022 0.00000 -0.01113 -0.01170 2.11556 A5 2.05004 0.00361 0.00000 0.00685 0.00616 2.05619 A6 2.04734 -0.00252 0.00000 -0.01421 -0.01443 2.03291 A7 2.08773 -0.00379 0.00000 -0.04049 -0.03995 2.04777 A8 2.10928 0.00196 0.00000 0.01005 0.00906 2.11834 A9 2.03106 0.00186 0.00000 0.00999 0.00859 2.03964 A10 2.14386 -0.00302 0.00000 -0.00850 -0.00885 2.13501 A11 2.05681 0.00131 0.00000 0.00676 0.00696 2.06376 A12 2.07139 0.00160 0.00000 0.00300 0.00309 2.07448 A13 1.37797 -0.00527 0.00000 -0.11373 -0.11416 1.26381 A14 1.33085 -0.00168 0.00000 -0.06793 -0.06852 1.26232 A15 2.20685 -0.00655 0.00000 -0.07222 -0.07352 2.13333 A16 2.05445 0.00257 0.00000 0.02120 0.02053 2.07497 A17 1.95895 0.00314 0.00000 0.02486 0.02385 1.98280 A18 2.06335 0.00155 0.00000 0.01135 0.01063 2.07397 A19 2.18539 -0.00356 0.00000 -0.04162 -0.04188 2.14351 A20 1.97181 0.00190 0.00000 0.00854 0.00758 1.97939 A21 1.45746 0.00505 0.00000 -0.01328 -0.01468 1.44278 A22 1.49858 -0.00144 0.00000 -0.07425 -0.07558 1.42300 D1 0.71411 -0.00248 0.00000 -0.01864 -0.01838 0.69574 D2 -2.79829 -0.00032 0.00000 -0.07771 -0.07749 -2.87578 D3 -2.59288 -0.00337 0.00000 -0.00846 -0.00809 -2.60097 D4 0.17790 -0.00122 0.00000 -0.06752 -0.06720 0.11070 D5 -0.00341 -0.00053 0.00000 -0.00195 -0.00129 -0.00470 D6 2.97611 -0.00109 0.00000 0.00755 0.00797 2.98408 D7 -2.98187 0.00022 0.00000 -0.01068 -0.01023 -2.99210 D8 -0.00234 -0.00034 0.00000 -0.00118 -0.00097 -0.00331 D9 1.53731 -0.00258 0.00000 0.02602 0.02690 1.56421 D10 -1.95788 -0.00010 0.00000 -0.02991 -0.02909 -1.98698 D11 2.78814 0.00083 0.00000 0.07721 0.07696 2.86510 D12 -0.19009 0.00143 0.00000 0.06731 0.06731 -0.12278 D13 -0.71665 0.00129 0.00000 0.01420 0.01461 -0.70204 D14 2.58830 0.00190 0.00000 0.00431 0.00496 2.59326 D15 -1.52786 -0.00159 0.00000 -0.03764 -0.03618 -1.56403 D16 1.96110 -0.00213 0.00000 0.02200 0.02264 1.98374 D17 -0.66497 -0.00794 0.00000 0.00465 0.00658 -0.65840 D18 0.66689 0.00603 0.00000 -0.00361 -0.00270 0.66419 D19 2.72566 -0.00042 0.00000 -0.06200 -0.06123 2.66443 D20 -0.01580 -0.00060 0.00000 0.00178 0.00198 -0.01382 D21 -0.01145 0.00126 0.00000 0.01108 0.01095 -0.00050 D22 -2.75291 0.00108 0.00000 0.07487 0.07415 -2.67875 D23 2.29524 0.00116 0.00000 0.06369 0.06211 2.35735 D24 -1.23227 -0.00041 0.00000 -0.00527 -0.00581 -1.23808 D25 -2.32378 0.00357 0.00000 -0.00763 -0.00644 -2.33022 D26 1.19985 0.00339 0.00000 0.05197 0.05232 1.25217 Item Value Threshold Converged? Maximum Force 0.023181 0.000450 NO RMS Force 0.004251 0.000300 NO Maximum Displacement 0.161687 0.001800 NO RMS Displacement 0.049752 0.001200 NO Predicted change in Energy=-6.801452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276932 0.677415 0.152172 2 6 0 -0.307881 1.444658 -0.505933 3 6 0 -0.293241 -1.450905 -0.509164 4 6 0 -1.264772 -0.720754 0.150374 5 1 0 -1.995104 1.188440 0.815445 6 1 0 0.077752 1.150997 -1.491831 7 1 0 -0.196846 -2.509846 -0.248593 8 1 0 -1.970418 -1.249991 0.813472 9 1 0 -0.237587 2.511797 -0.249976 10 1 0 0.078432 -1.146897 -1.497863 11 6 0 1.421475 -0.664521 0.331082 12 6 0 1.421356 0.707944 0.350265 13 1 0 1.249780 -1.259188 1.229886 14 1 0 2.017099 -1.187126 -0.437703 15 1 0 2.017479 1.250864 -0.403602 16 1 0 1.237523 1.288946 1.260659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400294 0.000000 3 C 2.436136 2.895602 0.000000 4 C 1.398223 2.456703 1.382745 0.000000 5 H 1.103108 2.158334 3.408381 2.149586 0.000000 6 H 2.182245 1.098610 2.805915 2.828896 3.101878 7 H 3.389076 3.964424 1.094781 2.121437 4.247732 8 H 2.152472 3.430159 2.145380 1.103507 2.438556 9 H 2.146374 1.099655 3.971559 3.415373 2.444435 10 H 2.808512 2.801664 1.099130 2.168520 3.886481 11 C 3.018975 2.853052 2.065106 2.692906 3.916769 12 C 2.705722 2.065450 2.887748 3.049003 3.481302 13 H 3.360979 3.570738 2.332802 2.788949 4.085574 14 H 3.830810 3.512332 2.326447 3.366603 4.828194 15 H 3.389820 2.335665 3.556701 3.868765 4.194138 16 H 2.815173 2.352311 3.603094 3.396042 3.264688 6 7 8 9 10 6 H 0.000000 7 H 3.875928 0.000000 8 H 3.908217 2.420904 0.000000 9 H 1.869069 5.021809 4.276058 0.000000 10 H 2.297902 1.869247 3.090418 3.878547 0.000000 11 C 2.902535 2.521946 3.475689 3.630305 2.319804 12 C 2.322689 3.651217 3.943628 2.523146 2.942695 13 H 3.819737 2.417183 3.247024 4.315390 2.970738 14 H 3.215442 2.585905 4.179675 4.335998 2.209974 15 H 2.226378 4.366944 4.861982 2.588219 3.272089 16 H 2.990033 4.331983 4.115466 2.439945 3.858272 11 12 13 14 15 11 C 0.000000 12 C 1.372600 0.000000 13 H 1.091310 2.161662 0.000000 14 H 1.104044 2.137076 1.837070 0.000000 15 H 2.136278 1.103830 3.091603 2.438228 0.000000 16 H 2.171172 1.095525 2.548349 3.102113 1.838355 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 1.100728 0.932969 -0.244739 2 6 0 0.037127 1.484483 0.480113 3 6 0 0.637127 -1.348266 0.473452 4 6 0 1.385500 -0.435945 -0.247374 5 1 0 1.648302 1.577439 -0.953024 6 1 0 -0.210801 1.126307 1.488669 7 1 0 0.750328 -2.406308 0.216004 8 1 0 2.141480 -0.810719 -0.958546 9 1 0 -0.274792 2.509726 0.233490 10 1 0 0.276249 -1.119384 1.486106 11 6 0 -1.257505 -0.951956 -0.246250 12 6 0 -1.549725 0.389104 -0.260244 13 1 0 -1.023964 -1.506289 -1.156816 14 1 0 -1.676103 -1.580659 0.558996 15 1 0 -2.195770 0.801416 0.534153 16 1 0 -1.554445 0.986137 -1.178777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568579 3.9529252 2.4345787 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 142.3294754372 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976301 -0.001504 0.007862 -0.216268 Ang= -25.00 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) = 0.113365386677 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 0.001339295 -0.010760438 -0.003889436 2 6 0.003406668 -0.013888111 0.011396486 3 6 0.014671429 0.005777087 0.001008437 4 6 -0.010033767 0.024167556 0.003568658 5 1 0.001261016 -0.000433413 0.000328384 6 1 -0.002770155 0.000291752 -0.002249744 7 1 0.001398669 -0.005004727 -0.003588115 8 1 0.000758111 0.001167569 0.000783614 9 1 -0.000194139 0.000631567 -0.003316613 10 1 -0.002239155 -0.000806278 -0.002470559 11 6 -0.006261165 -0.030971839 -0.008949640 12 6 -0.010821202 0.031836558 -0.009213346 13 1 0.001084053 -0.000033708 0.008473745 14 1 0.003804024 0.000870067 0.001206672 15 1 0.003451864 -0.000532437 0.001093736 16 1 0.001144455 -0.002311205 0.005817722 ------------------------------------------------------------------- Cartesian Forces: Max 0.031836558 RMS 0.009051012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025462874 RMS 0.005745134 Search for a saddle point. Step number 19 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16009 -0.00096 0.00759 0.00926 0.01424 Eigenvalues --- 0.01711 0.02242 0.02626 0.02713 0.03864 Eigenvalues --- 0.04019 0.04551 0.06185 0.06718 0.07899 Eigenvalues --- 0.08677 0.09071 0.09522 0.09773 0.10111 Eigenvalues --- 0.10246 0.10384 0.11321 0.11735 0.13025 Eigenvalues --- 0.14483 0.19765 0.27450 0.34817 0.34968 Eigenvalues --- 0.36661 0.37377 0.37844 0.39515 0.40092 Eigenvalues --- 0.40695 0.41122 0.44634 0.48134 0.60713 Eigenvalues --- 0.77946 0.82838 Eigenvectors required to have negative eigenvalues: A22 D23 D17 D18 A21 1 0.29910 -0.29494 -0.29238 0.29177 0.27669 D25 D3 D22 D14 D19 1 0.26057 -0.23982 -0.23631 0.23509 0.23043 RFO step: Lambda0=2.135797324D-03 Lambda=-1.15088251D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.07688169 RMS(Int)= 0.00267728 Iteration 2 RMS(Cart)= 0.00394744 RMS(Int)= 0.00064234 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00064232 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64617 -0.00980 0.00000 -0.03501 -0.03496 2.61122 R2 2.64226 -0.02063 0.00000 0.00416 0.00424 2.64650 R3 2.08457 -0.00082 0.00000 -0.00269 -0.00269 2.08188 R4 2.07607 0.00097 0.00000 0.00278 0.00278 2.07885 R5 2.07805 0.00265 0.00000 0.01235 0.01243 2.09048 R6 2.61301 0.01223 0.00000 0.00724 0.00727 2.62028 R7 2.06884 0.00827 0.00000 0.02127 0.02135 2.09018 R8 2.07706 0.00124 0.00000 0.00256 0.00256 2.07962 R9 2.08533 -0.00057 0.00000 -0.00362 -0.00362 2.08170 R10 4.56781 -0.00461 0.00000 0.17940 0.17934 4.74715 R11 4.61083 -0.00511 0.00000 0.17489 0.17487 4.78570 R12 2.59384 0.02546 0.00000 0.00811 0.00803 2.60187 R13 2.06228 0.00388 0.00000 0.02263 0.02260 2.08487 R14 2.08634 0.00080 0.00000 -0.00182 -0.00182 2.08452 R15 2.08594 0.00086 0.00000 -0.00263 -0.00263 2.08330 R16 2.07024 0.00202 0.00000 0.01144 0.01139 2.08163 A1 2.14274 -0.00556 0.00000 -0.04340 -0.04440 2.09834 A2 2.07066 0.00267 0.00000 0.02095 0.02123 2.09188 A3 2.05972 0.00300 0.00000 0.01806 0.01820 2.07792 A4 2.11556 -0.00064 0.00000 0.01474 0.01415 2.12971 A5 2.05619 -0.00220 0.00000 -0.01274 -0.01178 2.04441 A6 2.03291 0.00042 0.00000 -0.00929 -0.00958 2.02333 A7 2.04777 0.00162 0.00000 0.01005 0.01088 2.05865 A8 2.11834 -0.00123 0.00000 0.00725 0.00702 2.12536 A9 2.03964 -0.00218 0.00000 -0.02435 -0.02470 2.01494 A10 2.13501 -0.00353 0.00000 -0.03468 -0.03571 2.09930 A11 2.06376 0.00107 0.00000 0.01195 0.01218 2.07595 A12 2.07448 0.00256 0.00000 0.01849 0.01871 2.09319 A13 1.26381 0.00101 0.00000 -0.04175 -0.04354 1.22027 A14 1.26232 -0.00048 0.00000 -0.07028 -0.07187 1.19045 A15 2.13333 -0.00338 0.00000 -0.04225 -0.04231 2.09102 A16 2.07497 0.00002 0.00000 0.01585 0.01606 2.09103 A17 1.98280 0.00151 0.00000 0.01484 0.01452 1.99732 A18 2.07397 0.00034 0.00000 0.02019 0.02019 2.09416 A19 2.14351 -0.00484 0.00000 -0.05692 -0.05705 2.08646 A20 1.97939 0.00202 0.00000 0.02232 0.02213 2.00152 A21 1.44278 -0.01275 0.00000 -0.06475 -0.06517 1.37761 A22 1.42300 -0.00990 0.00000 -0.02571 -0.02719 1.39581 D1 0.69574 0.00052 0.00000 -0.06892 -0.06855 0.62719 D2 -2.87578 -0.00567 0.00000 -0.09034 -0.08953 -2.96531 D3 -2.60097 0.00163 0.00000 -0.10071 -0.10062 -2.70159 D4 0.11070 -0.00457 0.00000 -0.12214 -0.12161 -0.01091 D5 -0.00470 0.00032 0.00000 -0.00003 0.00032 -0.00438 D6 2.98408 0.00127 0.00000 -0.03061 -0.03067 2.95341 D7 -2.99210 -0.00076 0.00000 0.03129 0.03182 -2.96027 D8 -0.00331 0.00020 0.00000 0.00071 0.00084 -0.00248 D9 1.56421 0.00201 0.00000 -0.02029 -0.02025 1.54396 D10 -1.98698 -0.00412 0.00000 -0.03469 -0.03401 -2.02099 D11 2.86510 0.00534 0.00000 0.09560 0.09472 2.95982 D12 -0.12278 0.00450 0.00000 0.12695 0.12663 0.00384 D13 -0.70204 0.00017 0.00000 0.07136 0.07122 -0.63082 D14 2.59326 -0.00067 0.00000 0.10271 0.10312 2.69638 D15 -1.56403 0.00014 0.00000 0.01734 0.01845 -1.54559 D16 1.98374 0.00489 0.00000 0.03313 0.03331 2.01704 D17 -0.65840 -0.00263 0.00000 -0.09826 -0.09759 -0.75599 D18 0.66419 0.00450 0.00000 0.09299 0.09145 0.75564 D19 2.66443 -0.00481 0.00000 -0.02493 -0.02452 2.63991 D20 -0.01382 0.00088 0.00000 0.00502 0.00457 -0.00925 D21 -0.00050 -0.00074 0.00000 -0.00128 -0.00133 -0.00183 D22 -2.67875 0.00495 0.00000 0.02867 0.02776 -2.65099 D23 2.35735 0.00051 0.00000 -0.03710 -0.03874 2.31860 D24 -1.23808 -0.00365 0.00000 -0.05834 -0.05932 -1.29740 D25 -2.33022 -0.00410 0.00000 -0.01286 -0.01162 -2.34184 D26 1.25217 0.00159 0.00000 0.01474 0.01507 1.26724 Item Value Threshold Converged? Maximum Force 0.025463 0.000450 NO RMS Force 0.005745 0.000300 NO Maximum Displacement 0.240409 0.001800 NO RMS Displacement 0.078126 0.001200 NO Predicted change in Energy=-4.582594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286228 0.695294 0.174316 2 6 0 -0.334692 1.402631 -0.535342 3 6 0 -0.299588 -1.392411 -0.540051 4 6 0 -1.268474 -0.705062 0.175103 5 1 0 -1.948696 1.222384 0.879314 6 1 0 0.055929 1.048164 -1.500717 7 1 0 -0.209746 -2.482530 -0.375812 8 1 0 -1.916311 -1.246025 0.883035 9 1 0 -0.287763 2.494852 -0.366210 10 1 0 0.072772 -1.027979 -1.509386 11 6 0 1.442693 -0.686756 0.337093 12 6 0 1.414999 0.689814 0.339485 13 1 0 1.229497 -1.241178 1.266804 14 1 0 2.096381 -1.220807 -0.373027 15 1 0 2.046338 1.254848 -0.365860 16 1 0 1.171004 1.226593 1.269944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.417083 2.795266 0.000000 4 C 1.400469 2.412271 1.386591 0.000000 5 H 1.101685 2.153775 3.401662 2.161866 0.000000 6 H 2.175233 1.100082 2.646824 2.763371 3.116636 7 H 3.400003 3.890442 1.106077 2.140982 4.280850 8 H 2.160557 3.395393 2.158796 1.101591 2.468624 9 H 2.127794 1.106234 3.891166 3.390319 2.434995 10 H 2.766117 2.650029 1.100487 2.177320 3.854394 11 C 3.063261 2.878503 2.074336 2.716064 3.929420 12 C 2.706277 2.082029 2.837085 3.028816 3.448114 13 H 3.357428 3.561480 2.371855 2.778325 4.039826 14 H 3.925949 3.580348 2.407906 3.447998 4.888782 15 H 3.422117 2.391625 3.541425 3.888685 4.184711 16 H 2.742384 2.357364 3.506837 3.298639 3.144064 6 7 8 9 10 6 H 0.000000 7 H 3.715077 0.000000 8 H 3.851663 2.454792 0.000000 9 H 1.870330 4.978002 4.266959 0.000000 10 H 2.076229 1.865617 3.118922 3.721179 0.000000 11 C 2.882812 2.542360 3.448731 3.689409 2.324349 12 C 2.315562 3.635274 3.891086 2.579838 2.858445 13 H 3.778561 2.512084 3.169134 4.350486 3.015078 14 H 3.253207 2.628722 4.204763 4.414783 2.328838 15 H 2.300510 4.365549 4.849402 2.643036 3.227059 16 H 2.991954 4.286325 3.974299 2.532485 3.743512 11 12 13 14 15 11 C 0.000000 12 C 1.376851 0.000000 13 H 1.103268 2.150131 0.000000 14 H 1.103082 2.149984 1.854980 0.000000 15 H 2.151362 1.102436 3.092405 2.476171 0.000000 16 H 2.145911 1.101553 2.468466 3.089571 1.855495 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 1.349824 0.542084 -0.269593 2 6 0 0.534785 1.348734 0.501371 3 6 0 0.177651 -1.423617 0.507787 4 6 0 1.170524 -0.846860 -0.269508 5 1 0 2.021155 0.994864 -1.016597 6 1 0 0.169860 1.034077 1.490312 7 1 0 -0.047981 -2.494818 0.349592 8 1 0 1.703870 -1.453284 -1.018704 9 1 0 0.603287 2.440379 0.335933 10 1 0 -0.085928 -1.026315 1.499628 11 6 0 -1.525155 -0.515162 -0.252498 12 6 0 -1.338956 0.849035 -0.256416 13 1 0 -1.438672 -1.083163 -1.194356 14 1 0 -2.188251 -0.975908 0.499037 15 1 0 -1.853340 1.477489 0.489117 16 1 0 -1.096032 1.361399 -1.200816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574603 3.8821752 2.4718988 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 142.5017326802 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986640 0.001882 -0.001265 0.162901 Ang= 18.75 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) = 0.111974476431 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004771218 -0.018782675 0.004594044 2 6 0.010288522 0.008443460 0.000305571 3 6 0.009753927 -0.006475356 0.003353658 4 6 -0.002509447 0.014630601 0.002612425 5 1 -0.000397911 -0.000625230 -0.000789235 6 1 -0.002678412 0.001459042 -0.001869223 7 1 0.001051750 0.003426184 -0.002528255 8 1 -0.000155709 0.000293354 -0.001031388 9 1 0.003344085 -0.003351550 -0.002837777 10 1 -0.002514029 -0.001048657 -0.001431058 11 6 -0.007458925 -0.022351797 -0.001510500 12 6 -0.005432998 0.023595466 0.000166275 13 1 0.001287219 0.000930826 -0.000368854 14 1 -0.001283493 0.000468452 0.000176867 15 1 -0.000364256 -0.000581694 0.000263236 16 1 0.001840894 -0.000030427 0.000894214 ------------------------------------------------------------------- Cartesian Forces: Max 0.023595466 RMS 0.006734250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020766015 RMS 0.004313418 Search for a saddle point. Step number 20 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15593 0.00669 0.00749 0.00923 0.01420 Eigenvalues --- 0.01726 0.02241 0.02625 0.02750 0.03988 Eigenvalues --- 0.04125 0.04398 0.06560 0.06760 0.08139 Eigenvalues --- 0.08643 0.09173 0.09441 0.09743 0.10035 Eigenvalues --- 0.10176 0.10299 0.11269 0.11755 0.12980 Eigenvalues --- 0.14457 0.20446 0.27444 0.34837 0.35020 Eigenvalues --- 0.36896 0.37525 0.37993 0.39716 0.40090 Eigenvalues --- 0.40705 0.41130 0.45752 0.48127 0.60634 Eigenvalues --- 0.78172 0.82943 Eigenvectors required to have negative eigenvalues: A22 A21 D18 D23 D17 1 0.31510 0.30838 0.27441 -0.27258 -0.26538 D25 D22 D19 D3 D14 1 0.25435 -0.24415 0.23608 -0.21299 0.21164 RFO step: Lambda0=2.847233535D-03 Lambda=-3.53296881D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05246081 RMS(Int)= 0.00168600 Iteration 2 RMS(Cart)= 0.00195038 RMS(Int)= 0.00065879 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00065879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.01050 0.00000 0.00117 0.00081 2.61202 R2 2.64650 -0.01067 0.00000 0.00139 0.00104 2.64754 R3 2.08188 -0.00056 0.00000 0.00046 0.00046 2.08234 R4 2.07885 0.00022 0.00000 0.00190 0.00190 2.08076 R5 2.09048 -0.00165 0.00000 -0.00544 -0.00579 2.08469 R6 2.62028 0.00426 0.00000 0.00413 0.00414 2.62442 R7 2.09018 -0.00408 0.00000 -0.00312 -0.00346 2.08672 R8 2.07962 0.00006 0.00000 0.00122 0.00122 2.08084 R9 2.08170 -0.00072 0.00000 -0.00029 -0.00029 2.08142 R10 4.74715 -0.00385 0.00000 -0.01612 -0.01590 4.73125 R11 4.78570 -0.00413 0.00000 -0.01399 -0.01386 4.77184 R12 2.60187 0.02077 0.00000 0.00543 0.00578 2.60765 R13 2.08487 -0.00185 0.00000 -0.00275 -0.00244 2.08243 R14 2.08452 -0.00110 0.00000 -0.00355 -0.00355 2.08097 R15 2.08330 -0.00068 0.00000 -0.00212 -0.00212 2.08118 R16 2.08163 -0.00202 0.00000 -0.00098 -0.00094 2.08070 A1 2.09834 0.00335 0.00000 0.00991 0.00926 2.10760 A2 2.09188 -0.00110 0.00000 0.00138 0.00151 2.09339 A3 2.07792 -0.00201 0.00000 -0.01534 -0.01519 2.06273 A4 2.12971 -0.00200 0.00000 0.00277 0.00202 2.13173 A5 2.04441 0.00483 0.00000 0.04872 0.04773 2.09214 A6 2.02333 -0.00354 0.00000 -0.02134 -0.02234 2.00098 A7 2.05865 0.00226 0.00000 0.04013 0.03860 2.09725 A8 2.12536 -0.00144 0.00000 0.00377 0.00291 2.12827 A9 2.01494 -0.00186 0.00000 -0.01319 -0.01383 2.00111 A10 2.09930 0.00277 0.00000 0.00734 0.00703 2.10633 A11 2.07595 -0.00121 0.00000 -0.00597 -0.00616 2.06979 A12 2.09319 -0.00131 0.00000 -0.00646 -0.00644 2.08674 A13 1.22027 -0.00340 0.00000 -0.01608 -0.01773 1.20254 A14 1.19045 -0.00037 0.00000 0.03727 0.03518 1.22564 A15 2.09102 -0.00174 0.00000 0.00205 0.00230 2.09332 A16 2.09103 -0.00104 0.00000 0.00224 0.00105 2.09208 A17 1.99732 0.00136 0.00000 0.02535 0.02432 2.02164 A18 2.09416 -0.00110 0.00000 0.00071 -0.00031 2.09385 A19 2.08646 -0.00028 0.00000 0.00684 0.00675 2.09321 A20 2.00152 0.00049 0.00000 0.02249 0.02143 2.02295 A21 1.37761 -0.00593 0.00000 0.02671 0.02604 1.40365 A22 1.39581 -0.01003 0.00000 -0.01991 -0.02005 1.37576 D1 0.62719 0.00024 0.00000 -0.05430 -0.05431 0.57288 D2 -2.96531 -0.00234 0.00000 0.01564 0.01695 -2.94835 D3 -2.70159 0.00153 0.00000 -0.08091 -0.08162 -2.78321 D4 -0.01091 -0.00105 0.00000 -0.01097 -0.01036 -0.02127 D5 -0.00438 0.00009 0.00000 0.01354 0.01316 0.00877 D6 2.95341 0.00144 0.00000 -0.01854 -0.01918 2.93423 D7 -2.96027 -0.00128 0.00000 0.03818 0.03828 -2.92200 D8 -0.00248 0.00007 0.00000 0.00611 0.00593 0.00346 D9 1.54396 -0.00158 0.00000 -0.07678 -0.07755 1.46640 D10 -2.02099 -0.00377 0.00000 -0.00623 -0.00671 -2.02770 D11 2.95982 0.00282 0.00000 -0.01008 -0.01114 2.94869 D12 0.00384 0.00144 0.00000 0.02224 0.02147 0.02531 D13 -0.63082 -0.00024 0.00000 0.06428 0.06395 -0.56688 D14 2.69638 -0.00162 0.00000 0.09660 0.09655 2.79293 D15 -1.54559 0.00045 0.00000 0.07374 0.07306 -1.47252 D16 2.01704 0.00329 0.00000 0.00078 0.00011 2.01716 D17 -0.75599 0.00552 0.00000 -0.04126 -0.04180 -0.79780 D18 0.75564 -0.00448 0.00000 0.05296 0.05286 0.80851 D19 2.63991 -0.00224 0.00000 0.06705 0.06724 2.70715 D20 -0.00925 -0.00035 0.00000 -0.00750 -0.00732 -0.01657 D21 -0.00183 0.00058 0.00000 -0.00654 -0.00646 -0.00829 D22 -2.65099 0.00248 0.00000 -0.08109 -0.08102 -2.73201 D23 2.31860 0.00802 0.00000 0.04754 0.04725 2.36586 D24 -1.29740 0.00474 0.00000 0.11148 0.11204 -1.18536 D25 -2.34184 -0.00416 0.00000 0.03668 0.03739 -2.30445 D26 1.26724 -0.00194 0.00000 -0.02846 -0.02856 1.23868 Item Value Threshold Converged? Maximum Force 0.020766 0.000450 NO RMS Force 0.004313 0.000300 NO Maximum Displacement 0.169184 0.001800 NO RMS Displacement 0.052613 0.001200 NO Predicted change in Energy=-4.152283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260689 0.684637 0.179144 2 6 0 -0.341760 1.398913 -0.566456 3 6 0 -0.311959 -1.417534 -0.567960 4 6 0 -1.251654 -0.716351 0.176376 5 1 0 -1.874634 1.199668 0.935491 6 1 0 0.045684 1.029558 -1.528673 7 1 0 -0.191859 -2.506036 -0.426182 8 1 0 -1.858843 -1.248845 0.925332 9 1 0 -0.239427 2.487038 -0.416474 10 1 0 0.080655 -1.032485 -1.521945 11 6 0 1.407456 -0.662476 0.353672 12 6 0 1.419257 0.717207 0.375685 13 1 0 1.139968 -1.224750 1.262875 14 1 0 2.021540 -1.204464 -0.382396 15 1 0 2.048174 1.273424 -0.337044 16 1 0 1.146207 1.254330 1.297243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382223 0.000000 3 C 2.424330 2.816605 0.000000 4 C 1.401020 2.419514 1.388783 0.000000 5 H 1.101929 2.155283 3.398833 2.153019 0.000000 6 H 2.177663 1.101089 2.653137 2.763779 3.128684 7 H 3.418948 3.910342 1.104247 2.165459 4.291635 8 H 2.157067 3.396704 2.156671 1.101438 2.448586 9 H 2.155548 1.103169 3.908183 3.411418 2.481740 10 H 2.764310 2.646336 1.101133 2.181577 3.852876 11 C 2.994022 2.855822 2.091866 2.665558 3.818142 12 C 2.687340 2.110340 2.905975 3.037857 3.375777 13 H 3.253212 3.524994 2.344614 2.675595 3.882372 14 H 3.828453 3.520886 2.350542 3.356229 4.764121 15 H 3.400249 2.404197 3.586755 3.887373 4.124707 16 H 2.714377 2.389211 3.569886 3.299949 3.042915 6 7 8 9 10 6 H 0.000000 7 H 3.711109 0.000000 8 H 3.852335 2.487158 0.000000 9 H 1.855404 4.993310 4.287164 0.000000 10 H 2.062351 1.856424 3.130116 3.702913 0.000000 11 C 2.874129 2.562165 3.367393 3.636590 2.327068 12 C 2.368721 3.691610 3.861789 2.551676 2.907624 13 H 3.751280 2.503672 3.017844 4.301200 2.985688 14 H 3.195123 2.568101 4.095057 4.329009 2.257251 15 H 2.342950 4.394316 4.818737 2.590808 3.254588 16 H 3.040966 4.347524 3.928680 2.525150 3.783219 11 12 13 14 15 11 C 0.000000 12 C 1.379910 0.000000 13 H 1.101977 2.153209 0.000000 14 H 1.101202 2.151802 1.866681 0.000000 15 H 2.152979 1.101316 3.102492 2.478447 0.000000 16 H 2.152376 1.101057 2.479326 3.103717 1.866763 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 1.095192 0.909511 -0.285097 2 6 0 0.120006 1.442643 0.536682 3 6 0 0.624418 -1.328376 0.519643 4 6 0 1.351929 -0.467767 -0.292021 5 1 0 1.538207 1.525555 -1.084144 6 1 0 -0.112528 1.014143 1.523958 7 1 0 0.701753 -2.421000 0.379813 8 1 0 1.987331 -0.881479 -1.090941 9 1 0 -0.198196 2.490484 0.403422 10 1 0 0.243279 -1.017191 1.504728 11 6 0 -1.274766 -0.919870 -0.256326 12 6 0 -1.549393 0.432393 -0.267082 13 1 0 -0.978947 -1.428414 -1.188113 14 1 0 -1.714427 -1.562567 0.522316 15 1 0 -2.213440 0.864998 0.497634 16 1 0 -1.457349 1.004270 -1.203464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711519 3.9302267 2.4989842 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 142.5688069690 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988499 -0.003866 -0.004600 -0.151108 Ang= -17.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112632692141 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 0.000290791 -0.005812329 0.000222502 2 6 0.002629317 0.004491822 0.002059196 3 6 -0.003836790 0.001482817 0.003869498 4 6 0.004951771 0.000987676 -0.003498274 5 1 -0.000953516 0.000364391 -0.001642995 6 1 -0.001852101 0.000346346 0.000051232 7 1 -0.001282543 0.003649083 -0.000457819 8 1 -0.001158871 0.000018055 -0.001474844 9 1 -0.001184016 -0.002317426 -0.001069888 10 1 -0.003518017 -0.000929893 -0.001337208 11 6 0.002550071 -0.007559729 0.002005724 12 6 -0.002967105 0.004550905 -0.001256500 13 1 0.003065243 0.000625347 0.000195523 14 1 0.001887371 0.000060721 0.001700506 15 1 -0.000646088 0.000070314 0.001090011 16 1 0.002024483 -0.000028098 -0.000456663 ------------------------------------------------------------------- Cartesian Forces: Max 0.007559729 RMS 0.002519806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006925151 RMS 0.002186919 Search for a saddle point. Step number 21 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.16658 -0.00079 0.00765 0.00970 0.01635 Eigenvalues --- 0.01804 0.02366 0.02651 0.02849 0.04005 Eigenvalues --- 0.04331 0.05300 0.06691 0.07684 0.08257 Eigenvalues --- 0.09321 0.09338 0.09468 0.09738 0.10021 Eigenvalues --- 0.10308 0.10794 0.11357 0.11844 0.14049 Eigenvalues --- 0.14873 0.20419 0.27500 0.34973 0.35055 Eigenvalues --- 0.36904 0.37540 0.37988 0.39721 0.40091 Eigenvalues --- 0.40702 0.41123 0.45811 0.48312 0.60674 Eigenvalues --- 0.78192 0.82923 Eigenvectors required to have negative eigenvalues: A22 D23 D17 A21 D18 1 0.30785 -0.28586 -0.28489 0.28400 0.27644 D22 D25 D19 D3 D14 1 -0.25213 0.24537 0.24258 -0.23150 0.21972 RFO step: Lambda0=2.834178049D-05 Lambda=-2.97895901D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.07325202 RMS(Int)= 0.00249940 Iteration 2 RMS(Cart)= 0.00414086 RMS(Int)= 0.00062900 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00062898 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61202 0.00044 0.00000 0.01847 0.01833 2.63035 R2 2.64754 -0.00415 0.00000 -0.01058 -0.01108 2.63647 R3 2.08234 -0.00043 0.00000 -0.00261 -0.00261 2.07973 R4 2.08076 -0.00081 0.00000 0.00302 0.00302 2.08378 R5 2.08469 -0.00347 0.00000 -0.00630 -0.00679 2.07790 R6 2.62442 -0.00693 0.00000 -0.02990 -0.03025 2.59417 R7 2.08672 -0.00199 0.00000 -0.01794 -0.01843 2.06829 R8 2.08084 -0.00042 0.00000 0.00321 0.00321 2.08405 R9 2.08142 -0.00037 0.00000 0.00021 0.00021 2.08163 R10 4.73125 0.00331 0.00000 0.18908 0.18936 4.92062 R11 4.77184 0.00213 0.00000 0.18245 0.18263 4.95448 R12 2.60765 0.00576 0.00000 0.02340 0.02389 2.63154 R13 2.08243 -0.00235 0.00000 -0.00327 -0.00313 2.07930 R14 2.08097 -0.00011 0.00000 -0.00243 -0.00243 2.07854 R15 2.08118 -0.00104 0.00000 -0.00500 -0.00500 2.07618 R16 2.08070 -0.00066 0.00000 0.00208 0.00244 2.08313 A1 2.10760 0.00110 0.00000 -0.01612 -0.01737 2.09023 A2 2.09339 -0.00099 0.00000 -0.00263 -0.00229 2.09110 A3 2.06273 -0.00011 0.00000 0.01073 0.01068 2.07341 A4 2.13173 -0.00150 0.00000 -0.01621 -0.01666 2.11507 A5 2.09214 0.00095 0.00000 0.05901 0.05894 2.15108 A6 2.00098 0.00022 0.00000 -0.03061 -0.03072 1.97026 A7 2.09725 0.00063 0.00000 0.02251 0.02261 2.11986 A8 2.12827 -0.00168 0.00000 -0.01492 -0.01514 2.11312 A9 2.00111 0.00050 0.00000 -0.02288 -0.02332 1.97779 A10 2.10633 0.00060 0.00000 -0.00841 -0.00971 2.09662 A11 2.06979 -0.00066 0.00000 -0.00672 -0.00628 2.06351 A12 2.08674 0.00011 0.00000 0.00971 0.01003 2.09677 A13 1.20254 0.00536 0.00000 0.00662 0.00498 1.20752 A14 1.22564 0.00117 0.00000 -0.05232 -0.05435 1.17128 A15 2.09332 0.00192 0.00000 -0.00136 -0.00131 2.09202 A16 2.09208 0.00046 0.00000 -0.00524 -0.00520 2.08688 A17 2.02164 -0.00187 0.00000 0.00777 0.00762 2.02925 A18 2.09385 0.00049 0.00000 -0.00059 -0.00079 2.09305 A19 2.09321 0.00040 0.00000 -0.00424 -0.00389 2.08932 A20 2.02295 -0.00098 0.00000 0.00737 0.00733 2.03028 A21 1.40365 -0.00161 0.00000 -0.08333 -0.08197 1.32167 A22 1.37576 0.00264 0.00000 -0.03718 -0.03773 1.33803 D1 0.57288 0.00152 0.00000 -0.07264 -0.07216 0.50072 D2 -2.94835 0.00053 0.00000 -0.04056 -0.03957 -2.98792 D3 -2.78321 0.00150 0.00000 -0.11497 -0.11458 -2.89779 D4 -0.02127 0.00052 0.00000 -0.08288 -0.08199 -0.10325 D5 0.00877 -0.00097 0.00000 -0.02587 -0.02530 -0.01653 D6 2.93423 -0.00070 0.00000 -0.05306 -0.05305 2.88118 D7 -2.92200 -0.00085 0.00000 0.01726 0.01820 -2.90379 D8 0.00346 -0.00058 0.00000 -0.00993 -0.00955 -0.00609 D9 1.46640 0.00161 0.00000 -0.04398 -0.04312 1.42328 D10 -2.02770 0.00031 0.00000 -0.01297 -0.01196 -2.03966 D11 2.94869 -0.00134 0.00000 0.07689 0.07585 3.02454 D12 0.02531 -0.00152 0.00000 0.10639 0.10619 0.13150 D13 -0.56688 -0.00296 0.00000 0.02362 0.02346 -0.54342 D14 2.79293 -0.00315 0.00000 0.05312 0.05380 2.84673 D15 -1.47252 -0.00135 0.00000 0.02242 0.02377 -1.44875 D16 2.01716 0.00061 0.00000 0.07125 0.07168 2.08883 D17 -0.79780 -0.00172 0.00000 -0.02370 -0.02352 -0.82132 D18 0.80851 -0.00061 0.00000 0.05022 0.04935 0.85786 D19 2.70715 0.00037 0.00000 0.01524 0.01497 2.72212 D20 -0.01657 0.00084 0.00000 0.00658 0.00602 -0.01055 D21 -0.00829 -0.00056 0.00000 0.01028 0.01020 0.00191 D22 -2.73201 -0.00008 0.00000 0.00162 0.00125 -2.73076 D23 2.36586 -0.00656 0.00000 -0.05762 -0.05792 2.30793 D24 -1.18536 -0.00517 0.00000 -0.05581 -0.05624 -1.24160 D25 -2.30445 -0.00027 0.00000 -0.08114 -0.08128 -2.38573 D26 1.23868 -0.00013 0.00000 -0.08775 -0.08815 1.15053 Item Value Threshold Converged? Maximum Force 0.006925 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.247233 0.001800 NO RMS Displacement 0.075697 0.001200 NO Predicted change in Energy=-1.312864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256518 0.691061 0.183034 2 6 0 -0.355779 1.402298 -0.604534 3 6 0 -0.316690 -1.372698 -0.598762 4 6 0 -1.222373 -0.703674 0.186511 5 1 0 -1.820611 1.209537 0.973087 6 1 0 0.048836 0.974780 -1.536969 7 1 0 -0.196362 -2.458590 -0.533387 8 1 0 -1.759361 -1.236037 0.987540 9 1 0 -0.236038 2.493837 -0.547304 10 1 0 0.021904 -0.953085 -1.560801 11 6 0 1.420727 -0.703025 0.405285 12 6 0 1.371573 0.688657 0.407975 13 1 0 1.182442 -1.261449 1.322937 14 1 0 2.052092 -1.222425 -0.330524 15 1 0 1.960188 1.259259 -0.323474 16 1 0 1.084085 1.223387 1.328074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391924 0.000000 3 C 2.398662 2.775277 0.000000 4 C 1.395158 2.410780 1.372774 0.000000 5 H 1.100546 2.161430 3.376451 2.153362 0.000000 6 H 2.177809 1.102687 2.554309 2.720949 3.138522 7 H 3.399631 3.864832 1.094493 2.156544 4.285184 8 H 2.147973 3.386083 2.148564 1.101550 2.446384 9 H 2.196537 1.099578 3.867718 3.425700 2.543990 10 H 2.716347 2.570004 1.102833 2.159522 3.806887 11 C 3.026634 2.933956 2.115465 2.652139 3.806123 12 C 2.637700 2.125606 2.848321 2.952319 3.283398 13 H 3.325688 3.629988 2.439815 2.717666 3.904676 14 H 3.856432 3.572407 2.388652 3.355376 4.755173 15 H 3.305540 2.337340 3.491011 3.773843 3.997247 16 H 2.659495 2.416649 3.523425 3.215040 2.926341 6 7 8 9 10 6 H 0.000000 7 H 3.585432 0.000000 8 H 3.811880 2.500164 0.000000 9 H 1.835245 4.952605 4.311406 0.000000 10 H 1.928201 1.835692 3.122020 3.602081 0.000000 11 C 2.910235 2.564778 3.276596 3.724544 2.425847 12 C 2.369453 3.640019 3.720630 2.599163 2.897068 13 H 3.803268 2.603878 2.960969 4.428551 3.123761 14 H 3.208778 2.573868 4.032945 4.369569 2.389097 15 H 2.281835 4.303158 4.666938 2.529366 3.190987 16 H 3.056472 4.319899 3.774906 2.621796 3.769730 11 12 13 14 15 11 C 0.000000 12 C 1.392552 0.000000 13 H 1.100319 2.162368 0.000000 14 H 1.099915 2.158870 1.868622 0.000000 15 H 2.161636 1.098669 3.109587 2.483396 0.000000 16 H 2.162390 1.102346 2.486787 3.109659 1.869881 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 1.388600 0.249784 -0.332787 2 6 0 0.857645 1.190241 0.545324 3 6 0 -0.082850 -1.420776 0.560322 4 6 0 0.902216 -1.057818 -0.324219 5 1 0 2.003222 0.581245 -1.183420 6 1 0 0.437622 0.888765 1.519291 7 1 0 -0.556281 -2.406540 0.515077 8 1 0 1.148195 -1.710845 -1.176547 9 1 0 1.094305 2.262879 0.495229 10 1 0 -0.161985 -0.943555 1.551402 11 6 0 -1.604169 -0.193944 -0.249409 12 6 0 -1.105333 1.106093 -0.265748 13 1 0 -1.659731 -0.771257 -1.184462 14 1 0 -2.288071 -0.502826 0.554757 15 1 0 -1.394781 1.814127 0.522910 16 1 0 -0.759149 1.546526 -1.215139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3681498 3.9331102 2.5503582 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 142.7764694011 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966381 0.006434 -0.012119 0.256747 Ang= 29.80 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) = 0.114997062163 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010392378 0.016188704 -0.005599537 2 6 -0.007354329 -0.005735984 0.005546090 3 6 0.004206674 -0.007940231 -0.006919363 4 6 -0.005216196 -0.001056444 0.007338263 5 1 -0.002852451 0.000828744 -0.002524498 6 1 -0.002924560 0.001848634 -0.000893209 7 1 0.000093416 -0.003126485 0.002529156 8 1 -0.002910351 -0.001010029 -0.002140662 9 1 -0.003094130 -0.001993201 0.004008387 10 1 0.001011429 -0.001415744 0.000762261 11 6 -0.000585978 0.014808437 -0.002800949 12 6 0.005164622 -0.010507610 0.002433159 13 1 -0.000022079 0.000065484 -0.001910540 14 1 -0.000041464 -0.000546454 0.001029566 15 1 0.002672842 0.000334061 0.001412417 16 1 0.001460178 -0.000741881 -0.002270541 ------------------------------------------------------------------- Cartesian Forces: Max 0.016188704 RMS 0.005029079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012842513 RMS 0.004420825 Search for a saddle point. Step number 22 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17382 -0.00724 0.00764 0.00975 0.01678 Eigenvalues --- 0.01860 0.02424 0.02686 0.02847 0.04084 Eigenvalues --- 0.05130 0.05366 0.07479 0.07721 0.08737 Eigenvalues --- 0.09267 0.09441 0.09584 0.09698 0.09993 Eigenvalues --- 0.10312 0.11070 0.11595 0.11905 0.13978 Eigenvalues --- 0.14817 0.21160 0.27473 0.34967 0.35270 Eigenvalues --- 0.36874 0.37699 0.37951 0.39822 0.40102 Eigenvalues --- 0.40701 0.41234 0.46681 0.48514 0.60653 Eigenvalues --- 0.79040 0.83034 Eigenvectors required to have negative eigenvalues: D18 A22 D23 D17 A21 1 0.29808 0.28383 -0.28236 -0.27896 0.27013 D3 D22 D19 D14 D25 1 -0.25977 -0.25370 0.25004 0.24457 0.24305 RFO step: Lambda0=3.585323253D-04 Lambda=-7.25954946D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.05739053 RMS(Int)= 0.00171234 Iteration 2 RMS(Cart)= 0.00269445 RMS(Int)= 0.00047330 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00047330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63035 -0.01269 0.00000 0.00546 0.00565 2.63601 R2 2.63647 0.01102 0.00000 0.00009 0.00043 2.63690 R3 2.07973 0.00004 0.00000 0.00050 0.00050 2.08024 R4 2.08378 -0.00103 0.00000 -0.00330 -0.00330 2.08047 R5 2.07790 -0.00166 0.00000 0.00395 0.00427 2.08217 R6 2.59417 0.01284 0.00000 -0.01217 -0.01202 2.58215 R7 2.06829 0.00001 0.00000 0.00389 0.00425 2.07254 R8 2.08405 -0.00089 0.00000 -0.00282 -0.00282 2.08123 R9 2.08163 0.00035 0.00000 0.00125 0.00125 2.08288 R10 4.92062 0.00221 0.00000 -0.18846 -0.18853 4.73209 R11 4.95448 0.00241 0.00000 -0.18453 -0.18479 4.76969 R12 2.63154 -0.01092 0.00000 -0.01132 -0.01167 2.61987 R13 2.07930 0.00209 0.00000 0.00073 0.00048 2.07978 R14 2.07854 -0.00045 0.00000 0.00355 0.00355 2.08208 R15 2.07618 0.00067 0.00000 0.00289 0.00289 2.07907 R16 2.08313 -0.00062 0.00000 0.00176 0.00164 2.08477 A1 2.09023 0.00570 0.00000 0.00141 0.00086 2.09110 A2 2.09110 -0.00256 0.00000 0.00019 0.00013 2.09123 A3 2.07341 -0.00293 0.00000 0.00692 0.00685 2.08026 A4 2.11507 0.00128 0.00000 0.00585 0.00552 2.12058 A5 2.15108 -0.00404 0.00000 -0.03728 -0.03648 2.11460 A6 1.97026 0.00227 0.00000 0.02902 0.02864 1.99890 A7 2.11986 0.00043 0.00000 -0.02796 -0.02709 2.09277 A8 2.11312 0.00069 0.00000 0.00954 0.00908 2.12220 A9 1.97779 -0.00028 0.00000 0.02770 0.02722 2.00500 A10 2.09662 0.00566 0.00000 0.00181 0.00116 2.09778 A11 2.06351 -0.00272 0.00000 0.00372 0.00362 2.06713 A12 2.09677 -0.00293 0.00000 0.00383 0.00372 2.10050 A13 1.20752 -0.00410 0.00000 0.06707 0.06708 1.27460 A14 1.17128 0.00088 0.00000 0.04883 0.04796 1.21924 A15 2.09202 -0.00374 0.00000 0.03337 0.03293 2.12495 A16 2.08688 0.00257 0.00000 -0.00848 -0.00809 2.07878 A17 2.02925 0.00074 0.00000 -0.01983 -0.01968 2.00957 A18 2.09305 0.00212 0.00000 -0.00984 -0.00941 2.08364 A19 2.08932 -0.00147 0.00000 0.03190 0.03163 2.12095 A20 2.03028 -0.00049 0.00000 -0.02285 -0.02276 2.00751 A21 1.32167 0.01224 0.00000 0.04133 0.04046 1.36214 A22 1.33803 0.00684 0.00000 0.05980 0.05890 1.39693 D1 0.50072 0.00456 0.00000 0.05786 0.05785 0.55857 D2 -2.98792 0.00327 0.00000 0.05488 0.05525 -2.93267 D3 -2.89779 0.00505 0.00000 0.09659 0.09643 -2.80137 D4 -0.10325 0.00376 0.00000 0.09360 0.09383 -0.00942 D5 -0.01653 0.00129 0.00000 -0.00613 -0.00608 -0.02261 D6 2.88118 0.00092 0.00000 0.03707 0.03708 2.91825 D7 -2.90379 0.00077 0.00000 -0.04349 -0.04344 -2.94723 D8 -0.00609 0.00041 0.00000 -0.00029 -0.00029 -0.00637 D9 1.42328 0.00455 0.00000 0.03857 0.03835 1.46163 D10 -2.03966 0.00330 0.00000 0.03292 0.03285 -2.00681 D11 3.02454 -0.00447 0.00000 -0.07820 -0.07834 2.94620 D12 0.13150 -0.00415 0.00000 -0.12221 -0.12229 0.00921 D13 -0.54342 -0.00218 0.00000 -0.04563 -0.04560 -0.58901 D14 2.84673 -0.00187 0.00000 -0.08964 -0.08955 2.75718 D15 -1.44875 -0.00343 0.00000 -0.01670 -0.01652 -1.46527 D16 2.08883 -0.00576 0.00000 -0.04409 -0.04413 2.04471 D17 -0.82132 0.00229 0.00000 0.02762 0.02892 -0.79240 D18 0.85786 0.00125 0.00000 -0.05179 -0.05280 0.80505 D19 2.72212 -0.00016 0.00000 0.00134 0.00200 2.72412 D20 -0.01055 -0.00050 0.00000 0.00877 0.00889 -0.00166 D21 0.00191 0.00079 0.00000 -0.00741 -0.00738 -0.00547 D22 -2.73076 0.00045 0.00000 0.00002 -0.00049 -2.73125 D23 2.30793 0.00031 0.00000 -0.01479 -0.01591 2.29203 D24 -1.24160 -0.00013 0.00000 -0.00420 -0.00479 -1.24639 D25 -2.38573 0.00743 0.00000 0.01134 0.01269 -2.37304 D26 1.15053 0.00650 0.00000 0.01614 0.01695 1.16748 Item Value Threshold Converged? Maximum Force 0.012843 0.000450 NO RMS Force 0.004421 0.000300 NO Maximum Displacement 0.189637 0.001800 NO RMS Displacement 0.055729 0.001200 NO Predicted change in Energy=-2.712545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281537 0.689185 0.176634 2 6 0 -0.352027 1.406444 -0.576584 3 6 0 -0.319198 -1.369714 -0.576278 4 6 0 -1.245049 -0.705724 0.178049 5 1 0 -1.901801 1.210777 0.921620 6 1 0 0.050012 1.011151 -1.522192 7 1 0 -0.170200 -2.447138 -0.435553 8 1 0 -1.837918 -1.245524 0.934353 9 1 0 -0.230568 2.493869 -0.446953 10 1 0 0.022637 -0.977600 -1.547023 11 6 0 1.446109 -0.703110 0.392685 12 6 0 1.397854 0.682402 0.384393 13 1 0 1.214432 -1.285272 1.297491 14 1 0 2.073163 -1.221984 -0.349956 15 1 0 1.988989 1.238700 -0.358255 16 1 0 1.123215 1.255369 1.286258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394914 0.000000 3 C 2.394168 2.776352 0.000000 4 C 1.395388 2.414170 1.366415 0.000000 5 H 1.100813 2.164417 3.377464 2.158055 0.000000 6 H 2.182359 1.100939 2.588356 2.741471 3.133950 7 H 3.383248 3.860446 1.096743 2.136428 4.268572 8 H 2.151000 3.394663 2.145679 1.102213 2.457165 9 H 2.179514 1.101839 3.866763 3.414264 2.512436 10 H 2.729475 2.601113 1.101340 2.157966 3.819248 11 C 3.070052 2.936494 2.121217 2.699705 3.892459 12 C 2.687442 2.123628 2.842945 2.992392 3.384600 13 H 3.374116 3.634733 2.422842 2.763706 4.010293 14 H 3.896650 3.583510 2.407580 3.399389 4.830691 15 H 3.359228 2.357151 3.489855 3.811484 4.095987 16 H 2.708257 2.381037 3.527131 3.268438 3.047239 6 7 8 9 10 6 H 0.000000 7 H 3.631671 0.000000 8 H 3.832946 2.470182 0.000000 9 H 1.852921 4.941389 4.298214 0.000000 10 H 1.989094 1.852591 3.112985 3.650392 0.000000 11 C 2.924813 2.517949 3.372307 3.706334 2.421587 12 C 2.357928 3.595153 3.806518 2.573773 2.894339 13 H 3.818382 2.504113 3.074132 4.406020 3.099403 14 H 3.233291 2.557540 4.116620 4.373117 2.386912 15 H 2.272919 4.272408 4.742091 2.551422 3.192443 16 H 3.016421 4.283236 3.891865 2.524010 3.771591 11 12 13 14 15 11 C 0.000000 12 C 1.386377 0.000000 13 H 1.100573 2.176955 0.000000 14 H 1.101791 2.149883 1.858900 0.000000 15 H 2.151571 1.100198 3.116387 2.462137 0.000000 16 H 2.176781 1.103213 2.542303 3.117191 1.858566 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 1.379212 0.404414 -0.310227 2 6 0 0.696936 1.291904 0.522029 3 6 0 0.079472 -1.414809 0.546011 4 6 0 1.049389 -0.951375 -0.297541 5 1 0 2.022648 0.792918 -1.114493 6 1 0 0.311333 0.978368 1.504409 7 1 0 -0.305964 -2.434816 0.428233 8 1 0 1.441258 -1.594444 -1.102385 9 1 0 0.795907 2.382048 0.396172 10 1 0 -0.079126 -0.971669 1.541713 11 6 0 -1.588669 -0.379193 -0.256713 12 6 0 -1.248732 0.964844 -0.263594 13 1 0 -1.571130 -0.985720 -1.174907 14 1 0 -2.238359 -0.763581 0.545840 15 1 0 -1.636719 1.623846 0.527366 16 1 0 -0.945498 1.478343 -1.191735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4185510 3.8636894 2.5000695 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 142.5165455291 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998190 0.002720 0.005596 -0.059819 Ang= 6.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113623282889 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.011674603 0.016048416 -0.007885362 2 6 -0.010751384 -0.004726909 0.009011955 3 6 0.010312437 -0.014995786 -0.007775539 4 6 -0.011266963 0.004978707 0.009522487 5 1 -0.000824926 0.000104766 -0.001414771 6 1 -0.002275579 0.001422344 -0.000568438 7 1 -0.000697831 -0.003055044 -0.001584942 8 1 -0.000941666 -0.000246728 -0.000870679 9 1 -0.002518692 -0.002834466 0.000297443 10 1 0.001604282 -0.000948227 0.000928822 11 6 -0.001239242 0.009357961 -0.002887178 12 6 0.004573848 -0.004024153 0.003742294 13 1 -0.000206183 0.002534659 -0.000883681 14 1 -0.000821350 -0.000274288 0.000817287 15 1 0.001779350 0.000148412 0.000669136 16 1 0.001599297 -0.003489662 -0.001118832 ------------------------------------------------------------------- Cartesian Forces: Max 0.016048416 RMS 0.005644272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020331219 RMS 0.004564676 Search for a saddle point. Step number 23 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.16481 0.00671 0.00809 0.00971 0.01538 Eigenvalues --- 0.01767 0.02295 0.02647 0.02857 0.04237 Eigenvalues --- 0.05059 0.05297 0.07490 0.07809 0.08545 Eigenvalues --- 0.09328 0.09483 0.09534 0.09743 0.10211 Eigenvalues --- 0.10302 0.11150 0.11816 0.12674 0.14361 Eigenvalues --- 0.15013 0.22665 0.27521 0.34956 0.35883 Eigenvalues --- 0.37232 0.37940 0.38176 0.40092 0.40140 Eigenvalues --- 0.40718 0.41285 0.48480 0.52106 0.60768 Eigenvalues --- 0.79571 0.82956 Eigenvectors required to have negative eigenvalues: D18 D23 A21 A22 D3 1 0.30027 -0.28940 0.27706 0.27678 -0.26119 D19 D17 D22 D14 D25 1 0.25970 -0.25854 -0.25443 0.23091 0.22562 RFO step: Lambda0=1.680068994D-04 Lambda=-3.68077426D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04052197 RMS(Int)= 0.00077361 Iteration 2 RMS(Cart)= 0.00101502 RMS(Int)= 0.00018249 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00018249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63601 -0.01604 0.00000 -0.02470 -0.02477 2.61123 R2 2.63690 0.00951 0.00000 0.00417 0.00396 2.64086 R3 2.08024 -0.00044 0.00000 0.00192 0.00192 2.08216 R4 2.08047 -0.00085 0.00000 0.00089 0.00089 2.08136 R5 2.08217 -0.00302 0.00000 -0.00407 -0.00428 2.07789 R6 2.58215 0.02033 0.00000 0.03625 0.03611 2.61826 R7 2.07254 -0.00181 0.00000 -0.00046 -0.00065 2.07189 R8 2.08123 -0.00066 0.00000 -0.00013 -0.00013 2.08110 R9 2.08288 0.00003 0.00000 -0.00093 -0.00093 2.08195 R10 4.73209 0.00288 0.00000 0.00596 0.00611 4.73820 R11 4.76969 0.00289 0.00000 0.00865 0.00869 4.77838 R12 2.61987 -0.00699 0.00000 -0.00602 -0.00582 2.61405 R13 2.07978 0.00102 0.00000 -0.00470 -0.00466 2.07513 R14 2.08208 -0.00089 0.00000 -0.00217 -0.00217 2.07991 R15 2.07907 0.00058 0.00000 0.00073 0.00073 2.07980 R16 2.08477 -0.00229 0.00000 -0.00757 -0.00741 2.07736 A1 2.09110 0.00595 0.00000 0.02607 0.02589 2.11699 A2 2.09123 -0.00272 0.00000 -0.00708 -0.00697 2.08426 A3 2.08026 -0.00314 0.00000 -0.01860 -0.01855 2.06171 A4 2.12058 0.00059 0.00000 -0.00120 -0.00123 2.11936 A5 2.11460 -0.00204 0.00000 -0.00454 -0.00484 2.10976 A6 1.99890 0.00115 0.00000 -0.00205 -0.00201 1.99689 A7 2.09277 0.00291 0.00000 0.00555 0.00547 2.09824 A8 2.12220 0.00014 0.00000 -0.00630 -0.00628 2.11592 A9 2.00500 -0.00206 0.00000 -0.00388 -0.00385 2.00116 A10 2.09778 0.00634 0.00000 0.01802 0.01776 2.11554 A11 2.06713 -0.00315 0.00000 -0.00510 -0.00501 2.06212 A12 2.10050 -0.00328 0.00000 -0.01474 -0.01463 2.08586 A13 1.27460 -0.00697 0.00000 -0.03876 -0.03899 1.23560 A14 1.21924 -0.00044 0.00000 0.00719 0.00636 1.22560 A15 2.12495 -0.00490 0.00000 -0.02559 -0.02563 2.09932 A16 2.07878 0.00253 0.00000 0.00963 0.00930 2.08808 A17 2.00957 0.00174 0.00000 0.00376 0.00352 2.01309 A18 2.08364 0.00175 0.00000 0.00561 0.00538 2.08902 A19 2.12095 -0.00198 0.00000 -0.01689 -0.01669 2.10425 A20 2.00751 0.00029 0.00000 0.00359 0.00338 2.01089 A21 1.36214 0.01061 0.00000 0.03904 0.03928 1.40142 A22 1.39693 0.00298 0.00000 -0.01015 -0.01007 1.38686 D1 0.55857 0.00297 0.00000 0.03169 0.03183 0.59039 D2 -2.93267 0.00216 0.00000 0.00441 0.00475 -2.92793 D3 -2.80137 0.00302 0.00000 0.03137 0.03139 -2.76997 D4 -0.00942 0.00221 0.00000 0.00409 0.00431 -0.00511 D5 -0.02261 0.00146 0.00000 0.01510 0.01516 -0.00744 D6 2.91825 0.00059 0.00000 0.00319 0.00309 2.92134 D7 -2.94723 0.00137 0.00000 0.01402 0.01423 -2.93300 D8 -0.00637 0.00049 0.00000 0.00211 0.00216 -0.00421 D9 1.46163 0.00200 0.00000 0.02503 0.02500 1.48663 D10 -2.00681 0.00119 0.00000 -0.00026 -0.00010 -2.00691 D11 2.94620 -0.00304 0.00000 -0.00746 -0.00768 2.93852 D12 0.00921 -0.00219 0.00000 0.00347 0.00338 0.01259 D13 -0.58901 -0.00052 0.00000 -0.02206 -0.02214 -0.61115 D14 2.75718 0.00033 0.00000 -0.01113 -0.01108 2.74610 D15 -1.46527 -0.00050 0.00000 -0.03487 -0.03478 -1.50004 D16 2.04471 -0.00324 0.00000 -0.02050 -0.02052 2.02419 D17 -0.79240 0.00322 0.00000 0.01005 0.01004 -0.78236 D18 0.80505 0.00272 0.00000 0.00049 0.00076 0.80581 D19 2.72412 -0.00026 0.00000 -0.02184 -0.02187 2.70225 D20 -0.00166 -0.00052 0.00000 -0.00137 -0.00133 -0.00299 D21 -0.00547 0.00107 0.00000 0.01138 0.01141 0.00594 D22 -2.73125 0.00080 0.00000 0.03185 0.03195 -2.69930 D23 2.29203 0.00274 0.00000 0.02647 0.02663 2.31866 D24 -1.24639 0.00171 0.00000 -0.00388 -0.00363 -1.25002 D25 -2.37304 0.00530 0.00000 0.02968 0.02956 -2.34348 D26 1.16748 0.00469 0.00000 0.04860 0.04851 1.21599 Item Value Threshold Converged? Maximum Force 0.020331 0.000450 NO RMS Force 0.004565 0.000300 NO Maximum Displacement 0.139918 0.001800 NO RMS Displacement 0.040590 0.001200 NO Predicted change in Energy=-1.786863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278965 0.689609 0.164089 2 6 0 -0.351242 1.416125 -0.557637 3 6 0 -0.320985 -1.416951 -0.559822 4 6 0 -1.263024 -0.707781 0.167718 5 1 0 -1.910214 1.203809 0.906488 6 1 0 0.044480 1.049323 -1.517828 7 1 0 -0.198073 -2.494796 -0.400972 8 1 0 -1.879081 -1.232691 0.915206 9 1 0 -0.239051 2.499086 -0.403782 10 1 0 0.042132 -1.051641 -1.533213 11 6 0 1.444541 -0.681074 0.358368 12 6 0 1.418862 0.701882 0.375233 13 1 0 1.202378 -1.250500 1.265537 14 1 0 2.081577 -1.204781 -0.370555 15 1 0 2.031007 1.267311 -0.343691 16 1 0 1.153775 1.244902 1.293549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381804 0.000000 3 C 2.424740 2.833238 0.000000 4 C 1.397485 2.422491 1.385523 0.000000 5 H 1.101832 2.149217 3.397660 2.149142 0.000000 6 H 2.170194 1.101411 2.670926 2.763701 3.118012 7 H 3.409993 3.917053 1.096399 2.156607 4.280252 8 H 2.149314 3.394080 2.153443 1.101723 2.436715 9 H 2.162893 1.099574 3.920001 3.414546 2.487435 10 H 2.767324 2.682603 1.101270 2.171368 3.853680 11 C 3.055159 2.908976 2.121714 2.714400 3.886849 12 C 2.706104 2.124537 2.896696 3.036894 3.408358 13 H 3.336805 3.584492 2.383333 2.752809 3.980047 14 H 3.894586 3.580888 2.419327 3.423902 4.833895 15 H 3.398161 2.396462 3.575450 3.874683 4.135239 16 H 2.739024 2.391920 3.563055 3.304752 3.088614 6 7 8 9 10 6 H 0.000000 7 H 3.723838 0.000000 8 H 3.850626 2.480125 0.000000 9 H 1.850217 4.994050 4.284341 0.000000 10 H 2.101022 1.849962 3.117465 3.736622 0.000000 11 C 2.911109 2.562102 3.414793 3.678148 2.383725 12 C 2.365020 3.665477 3.861421 2.566219 2.934688 13 H 3.791705 2.507347 3.101360 4.350142 3.036234 14 H 3.247612 2.619517 4.164225 4.370932 2.352565 15 H 2.317846 4.373274 4.808702 2.583418 3.278434 16 H 3.028634 4.322526 3.934441 2.528611 3.807944 11 12 13 14 15 11 C 0.000000 12 C 1.383298 0.000000 13 H 1.098110 2.156688 0.000000 14 H 1.100642 2.151919 1.857923 0.000000 15 H 2.152448 1.100583 3.100905 2.472755 0.000000 16 H 2.160669 1.099293 2.496032 3.103386 1.857577 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 1.290246 0.639306 -0.282389 2 6 0 0.457014 1.396769 0.518459 3 6 0 0.315604 -1.432935 0.514640 4 6 0 1.219082 -0.756351 -0.288874 5 1 0 1.875373 1.133270 -1.074639 6 1 0 0.130809 1.039524 1.507939 7 1 0 0.137231 -2.504138 0.363653 8 1 0 1.747761 -1.300063 -1.088041 9 1 0 0.374765 2.484240 0.378079 10 1 0 0.051796 -1.059993 1.516696 11 6 0 -1.491710 -0.623006 -0.246478 12 6 0 -1.413172 0.757981 -0.261290 13 1 0 -1.350680 -1.195618 -1.172799 14 1 0 -2.084125 -1.126157 0.532813 15 1 0 -1.938809 1.342211 0.509206 16 1 0 -1.206504 1.296126 -1.197310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636897 3.8598599 2.4554183 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 142.1873540252 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996305 -0.005387 0.003529 -0.085643 Ang= -9.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111911428616 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 0.002785394 0.002343719 0.000621950 2 6 0.000047425 -0.000959882 -0.000753255 3 6 -0.003755227 0.003768492 0.000989865 4 6 0.005006379 -0.003441763 -0.001661859 5 1 -0.001211741 0.000285512 -0.000813957 6 1 -0.001060798 0.000091454 -0.000030077 7 1 -0.000517194 -0.001593587 0.000225241 8 1 -0.000962049 -0.000359842 -0.000914777 9 1 -0.001672493 -0.000660213 0.000183051 10 1 0.000091362 0.000217296 0.000762357 11 6 0.000403693 0.003179654 -0.000043997 12 6 0.001893662 -0.001853939 0.000120757 13 1 0.000305684 -0.000225330 0.001133749 14 1 -0.001360043 -0.000318548 -0.000306433 15 1 -0.000261380 0.000146808 0.000075314 16 1 0.000267326 -0.000619831 0.000412070 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006379 RMS 0.001565194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005498718 RMS 0.000999252 Search for a saddle point. Step number 24 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.15041 0.00724 0.00867 0.01164 0.01697 Eigenvalues --- 0.01828 0.02422 0.02664 0.02818 0.04042 Eigenvalues --- 0.04662 0.06542 0.07599 0.08020 0.08748 Eigenvalues --- 0.09390 0.09495 0.09569 0.09727 0.10237 Eigenvalues --- 0.10752 0.11141 0.11790 0.12357 0.14183 Eigenvalues --- 0.14738 0.21994 0.27730 0.34972 0.35860 Eigenvalues --- 0.37640 0.37989 0.39888 0.40112 0.40716 Eigenvalues --- 0.40816 0.41351 0.48324 0.54324 0.60716 Eigenvalues --- 0.79462 0.83422 Eigenvectors required to have negative eigenvalues: D18 A21 A22 D23 D17 1 0.29753 0.28585 0.28103 -0.27656 -0.26121 D19 D22 D3 D25 D14 1 0.25728 -0.25531 -0.25471 0.23040 0.22797 RFO step: Lambda0=9.113488708D-07 Lambda=-3.77064885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02240622 RMS(Int)= 0.00023832 Iteration 2 RMS(Cart)= 0.00029309 RMS(Int)= 0.00003977 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 -0.00230 0.00000 -0.00476 -0.00478 2.60645 R2 2.64086 0.00076 0.00000 -0.00016 -0.00017 2.64069 R3 2.08216 0.00028 0.00000 0.00082 0.00082 2.08298 R4 2.08136 -0.00039 0.00000 -0.00090 -0.00090 2.08047 R5 2.07789 -0.00092 0.00000 -0.00699 -0.00700 2.07090 R6 2.61826 -0.00550 0.00000 -0.01546 -0.01545 2.60281 R7 2.07189 0.00103 0.00000 0.00600 0.00599 2.07788 R8 2.08110 -0.00057 0.00000 -0.00025 -0.00025 2.08085 R9 2.08195 0.00009 0.00000 0.00086 0.00086 2.08281 R10 4.73820 0.00089 0.00000 -0.01205 -0.01205 4.72615 R11 4.77838 0.00122 0.00000 -0.01237 -0.01236 4.76603 R12 2.61405 -0.00201 0.00000 -0.00150 -0.00149 2.61256 R13 2.07513 0.00093 0.00000 0.00488 0.00490 2.08002 R14 2.07991 -0.00043 0.00000 -0.00078 -0.00078 2.07913 R15 2.07980 -0.00012 0.00000 -0.00070 -0.00070 2.07910 R16 2.07736 -0.00033 0.00000 -0.00266 -0.00267 2.07469 A1 2.11699 -0.00047 0.00000 -0.00374 -0.00390 2.11308 A2 2.08426 0.00040 0.00000 0.00855 0.00850 2.09276 A3 2.06171 0.00027 0.00000 -0.00005 -0.00011 2.06160 A4 2.11936 -0.00019 0.00000 -0.00640 -0.00645 2.11291 A5 2.10976 -0.00095 0.00000 -0.00768 -0.00765 2.10212 A6 1.99689 0.00089 0.00000 0.00992 0.00985 2.00675 A7 2.09824 -0.00082 0.00000 -0.00251 -0.00251 2.09573 A8 2.11592 0.00006 0.00000 0.00133 0.00131 2.11723 A9 2.00116 0.00077 0.00000 0.00460 0.00459 2.00575 A10 2.11554 -0.00005 0.00000 0.00135 0.00131 2.11685 A11 2.06212 0.00035 0.00000 -0.00012 -0.00011 2.06201 A12 2.08586 -0.00015 0.00000 -0.00057 -0.00055 2.08531 A13 1.23560 -0.00003 0.00000 0.00416 0.00407 1.23967 A14 1.22560 0.00040 0.00000 0.01689 0.01685 1.24246 A15 2.09932 0.00022 0.00000 0.01036 0.01037 2.10969 A16 2.08808 0.00036 0.00000 -0.00031 -0.00030 2.08778 A17 2.01309 -0.00027 0.00000 -0.01009 -0.01010 2.00299 A18 2.08902 0.00069 0.00000 0.00290 0.00288 2.09190 A19 2.10425 -0.00046 0.00000 -0.00129 -0.00135 2.10291 A20 2.01089 0.00009 0.00000 0.00404 0.00402 2.01491 A21 1.40142 -0.00040 0.00000 0.00578 0.00579 1.40721 A22 1.38686 -0.00019 0.00000 0.00434 0.00431 1.39116 D1 0.59039 0.00023 0.00000 0.01895 0.01890 0.60930 D2 -2.92793 -0.00035 0.00000 0.00782 0.00784 -2.92009 D3 -2.76997 0.00138 0.00000 0.04438 0.04438 -2.72559 D4 -0.00511 0.00079 0.00000 0.03324 0.03332 0.02821 D5 -0.00744 0.00053 0.00000 0.02762 0.02758 0.02014 D6 2.92134 0.00133 0.00000 0.03102 0.03097 2.95231 D7 -2.93300 -0.00062 0.00000 0.00145 0.00149 -2.93151 D8 -0.00421 0.00018 0.00000 0.00485 0.00487 0.00066 D9 1.48663 0.00057 0.00000 0.00741 0.00742 1.49405 D10 -2.00691 -0.00017 0.00000 -0.00602 -0.00606 -2.01297 D11 2.93852 0.00028 0.00000 -0.00886 -0.00890 2.92962 D12 0.01259 -0.00059 0.00000 -0.01237 -0.01239 0.00020 D13 -0.61115 0.00049 0.00000 0.00199 0.00197 -0.60917 D14 2.74610 -0.00037 0.00000 -0.00152 -0.00152 2.74458 D15 -1.50004 -0.00058 0.00000 -0.03527 -0.03525 -1.53529 D16 2.02419 -0.00065 0.00000 -0.04484 -0.04486 1.97933 D17 -0.78236 0.00035 0.00000 0.01289 0.01287 -0.76949 D18 0.80581 -0.00089 0.00000 -0.00250 -0.00262 0.80319 D19 2.70225 0.00058 0.00000 0.00322 0.00322 2.70547 D20 -0.00299 -0.00026 0.00000 -0.01257 -0.01259 -0.01558 D21 0.00594 -0.00015 0.00000 0.00585 0.00584 0.01178 D22 -2.69930 -0.00099 0.00000 -0.00994 -0.00997 -2.70927 D23 2.31866 0.00050 0.00000 0.00124 0.00120 2.31986 D24 -1.25002 0.00135 0.00000 0.00083 0.00079 -1.24924 D25 -2.34348 0.00119 0.00000 0.01320 0.01324 -2.33024 D26 1.21599 0.00023 0.00000 -0.00171 -0.00172 1.21427 Item Value Threshold Converged? Maximum Force 0.005499 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.065880 0.001800 NO RMS Displacement 0.022329 0.001200 NO Predicted change in Energy=-1.900229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285580 0.691192 0.164857 2 6 0 -0.355772 1.413837 -0.553226 3 6 0 -0.321225 -1.410555 -0.543342 4 6 0 -1.273853 -0.706141 0.159077 5 1 0 -1.934107 1.202282 0.895052 6 1 0 0.019455 1.051712 -1.522829 7 1 0 -0.202973 -2.491409 -0.379580 8 1 0 -1.913943 -1.234429 0.884327 9 1 0 -0.238197 2.490205 -0.384285 10 1 0 0.071348 -1.041064 -1.503481 11 6 0 1.455237 -0.680334 0.355333 12 6 0 1.437232 0.701958 0.371923 13 1 0 1.224999 -1.259181 1.262785 14 1 0 2.080002 -1.207239 -0.381242 15 1 0 2.037695 1.266345 -0.357033 16 1 0 1.177797 1.244653 1.290353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379276 0.000000 3 C 2.418443 2.824620 0.000000 4 C 1.397395 2.417552 1.377349 0.000000 5 H 1.102264 2.152535 3.390765 2.149343 0.000000 6 H 2.163649 1.100936 2.671744 2.755268 3.112110 7 H 3.405496 3.912090 1.099567 2.150376 4.273742 8 H 2.149534 3.392310 2.146162 1.102176 2.436819 9 H 2.152908 1.095871 3.904884 3.403595 2.484262 10 H 2.761398 2.666825 1.101137 2.164679 3.848040 11 C 3.070740 2.913895 2.120533 2.736260 3.914486 12 C 2.730696 2.139518 2.896997 3.062357 3.448176 13 H 3.363393 3.597465 2.382398 2.787165 4.021689 14 H 3.902488 3.582264 2.415265 3.433859 4.852607 15 H 3.412818 2.406020 3.572815 3.888885 4.164977 16 H 2.764288 2.404005 3.558038 3.331062 3.137197 6 7 8 9 10 6 H 0.000000 7 H 3.729639 0.000000 8 H 3.841728 2.470805 0.000000 9 H 1.852547 4.981741 4.276728 0.000000 10 H 2.093509 1.855238 3.111334 3.717295 0.000000 11 C 2.930690 2.563153 3.455175 3.669751 2.345307 12 C 2.392176 3.667782 3.904168 2.564516 2.901880 13 H 3.814867 2.500971 3.161772 4.348756 3.005115 14 H 3.263730 2.619365 4.189750 4.364075 2.306887 15 H 2.340607 4.375137 4.838418 2.584233 3.241142 16 H 3.048439 4.318955 3.983662 2.522073 3.775479 11 12 13 14 15 11 C 0.000000 12 C 1.382509 0.000000 13 H 1.100701 2.164427 0.000000 14 H 1.100229 2.150685 1.853794 0.000000 15 H 2.153202 1.100212 3.108467 2.474064 0.000000 16 H 2.157965 1.097879 2.504431 3.101610 1.858434 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 1.297292 0.640462 -0.282777 2 6 0 0.459345 1.395406 0.511141 3 6 0 0.316341 -1.425581 0.503398 4 6 0 1.232781 -0.755429 -0.276426 5 1 0 1.901217 1.129084 -1.064766 6 1 0 0.153349 1.044420 1.508756 7 1 0 0.143593 -2.500583 0.349852 8 1 0 1.789059 -1.305124 -1.053073 9 1 0 0.369153 2.476048 0.352987 10 1 0 0.020195 -1.044792 1.493247 11 6 0 -1.500171 -0.625251 -0.242534 12 6 0 -1.430890 0.755408 -0.260189 13 1 0 -1.369231 -1.209259 -1.166294 14 1 0 -2.080503 -1.130602 0.543810 15 1 0 -1.946022 1.339658 0.516829 16 1 0 -1.229003 1.291055 -1.197026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975598 3.8190745 2.4369032 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 142.1132478107 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001055 0.000299 -0.000715 Ang= 0.15 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) = 0.111848713010 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.001067732 0.003686320 0.000251710 2 6 -0.001974410 -0.000318079 -0.001099705 3 6 -0.000473928 -0.003234792 -0.004138517 4 6 0.000410923 -0.002557352 0.003391445 5 1 -0.000013693 0.000297666 -0.000425878 6 1 0.000999696 0.000019262 0.000748160 7 1 -0.000454903 0.000178449 -0.000641564 8 1 -0.000780080 -0.000092544 -0.000418312 9 1 -0.000873338 0.002064394 -0.000328963 10 1 -0.000453873 -0.000463918 -0.000318831 11 6 0.002981050 0.004514554 0.003047461 12 6 0.001534598 -0.005554873 0.000173310 13 1 -0.000000696 0.001554458 -0.000030077 14 1 -0.001039159 -0.000377508 -0.000852780 15 1 -0.000665049 0.000157339 -0.000061860 16 1 -0.000264868 0.000126623 0.000704401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554873 RMS 0.001780520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004361188 RMS 0.001203629 Search for a saddle point. Step number 25 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.16869 0.00303 0.00780 0.01197 0.01662 Eigenvalues --- 0.02054 0.02315 0.02784 0.02802 0.03981 Eigenvalues --- 0.05840 0.06695 0.07693 0.08057 0.08774 Eigenvalues --- 0.09097 0.09542 0.09659 0.09728 0.10326 Eigenvalues --- 0.10640 0.11221 0.11793 0.12323 0.14616 Eigenvalues --- 0.15037 0.21891 0.28031 0.34956 0.35866 Eigenvalues --- 0.37665 0.38019 0.39919 0.40118 0.40720 Eigenvalues --- 0.40893 0.41597 0.48355 0.54575 0.60747 Eigenvalues --- 0.80784 0.83881 Eigenvectors required to have negative eigenvalues: A21 D18 D19 D23 A22 1 0.30301 0.28596 0.28233 -0.27884 0.26676 D22 D25 D17 D16 D2 1 -0.26303 0.22565 -0.21294 -0.20149 0.18740 RFO step: Lambda0=7.884079688D-05 Lambda=-2.99310827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01392159 RMS(Int)= 0.00010517 Iteration 2 RMS(Cart)= 0.00011406 RMS(Int)= 0.00002748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60645 -0.00047 0.00000 -0.00133 -0.00133 2.60512 R2 2.64069 0.00436 0.00000 0.00006 0.00006 2.64076 R3 2.08298 -0.00014 0.00000 0.00027 0.00027 2.08325 R4 2.08047 -0.00032 0.00000 -0.00043 -0.00043 2.08004 R5 2.07090 0.00079 0.00000 0.00611 0.00611 2.07701 R6 2.60281 0.00251 0.00000 0.01330 0.01330 2.61612 R7 2.07788 -0.00164 0.00000 -0.00746 -0.00746 2.07042 R8 2.08085 -0.00004 0.00000 -0.00052 -0.00052 2.08033 R9 2.08281 0.00022 0.00000 0.00029 0.00029 2.08310 R10 4.72615 0.00303 0.00000 -0.00104 -0.00105 4.72510 R11 4.76603 0.00196 0.00000 -0.00258 -0.00258 4.76345 R12 2.61256 -0.00388 0.00000 -0.00109 -0.00109 2.61147 R13 2.08002 -0.00123 0.00000 -0.00676 -0.00675 2.07327 R14 2.07913 0.00016 0.00000 0.00157 0.00157 2.08070 R15 2.07910 -0.00024 0.00000 0.00087 0.00087 2.07997 R16 2.07469 0.00083 0.00000 0.00265 0.00264 2.07733 A1 2.11308 0.00121 0.00000 0.00625 0.00621 2.11930 A2 2.09276 -0.00109 0.00000 -0.00558 -0.00565 2.08711 A3 2.06160 -0.00013 0.00000 0.00243 0.00238 2.06397 A4 2.11291 0.00085 0.00000 0.00450 0.00450 2.11741 A5 2.10212 -0.00042 0.00000 -0.00337 -0.00338 2.09874 A6 2.00675 -0.00006 0.00000 -0.00008 -0.00008 2.00667 A7 2.09573 0.00027 0.00000 -0.00666 -0.00669 2.08903 A8 2.11723 0.00035 0.00000 -0.00037 -0.00037 2.11686 A9 2.00575 -0.00020 0.00000 0.00445 0.00445 2.01019 A10 2.11685 0.00051 0.00000 -0.00044 -0.00050 2.11635 A11 2.06201 -0.00049 0.00000 0.00043 0.00033 2.06234 A12 2.08531 0.00009 0.00000 0.00442 0.00433 2.08964 A13 1.23967 0.00000 0.00000 0.00394 0.00392 1.24359 A14 1.24246 -0.00051 0.00000 -0.00690 -0.00686 1.23560 A15 2.10969 0.00038 0.00000 0.00185 0.00186 2.11155 A16 2.08778 0.00029 0.00000 -0.00110 -0.00111 2.08667 A17 2.00299 -0.00007 0.00000 0.00081 0.00081 2.00380 A18 2.09190 0.00011 0.00000 -0.00211 -0.00211 2.08979 A19 2.10291 0.00054 0.00000 0.00602 0.00602 2.10893 A20 2.01491 -0.00032 0.00000 -0.00329 -0.00329 2.01162 A21 1.40721 0.00239 0.00000 0.00317 0.00313 1.41034 A22 1.39116 0.00211 0.00000 -0.00516 -0.00513 1.38603 D1 0.60930 -0.00069 0.00000 -0.00933 -0.00933 0.59997 D2 -2.92009 0.00043 0.00000 -0.00620 -0.00619 -2.92627 D3 -2.72559 -0.00077 0.00000 0.00975 0.00971 -2.71588 D4 0.02821 0.00036 0.00000 0.01288 0.01285 0.04106 D5 0.02014 -0.00103 0.00000 -0.00993 -0.00992 0.01022 D6 2.95231 -0.00045 0.00000 0.01456 0.01456 2.96687 D7 -2.93151 -0.00085 0.00000 -0.02781 -0.02784 -2.95935 D8 0.00066 -0.00027 0.00000 -0.00331 -0.00336 -0.00270 D9 1.49405 -0.00072 0.00000 0.00343 0.00341 1.49746 D10 -2.01297 0.00054 0.00000 0.00742 0.00740 -2.00557 D11 2.92962 -0.00123 0.00000 -0.00510 -0.00509 2.92454 D12 0.00020 -0.00175 0.00000 -0.02943 -0.02946 -0.02927 D13 -0.60917 -0.00004 0.00000 -0.01175 -0.01173 -0.62091 D14 2.74458 -0.00056 0.00000 -0.03608 -0.03611 2.70847 D15 -1.53529 0.00191 0.00000 0.00424 0.00420 -1.53109 D16 1.97933 0.00068 0.00000 0.01134 0.01133 1.99066 D17 -0.76949 -0.00008 0.00000 0.01850 0.01848 -0.75102 D18 0.80319 -0.00026 0.00000 -0.01397 -0.01396 0.78923 D19 2.70547 0.00102 0.00000 0.00630 0.00630 2.71177 D20 -0.01558 0.00021 0.00000 0.00540 0.00541 -0.01018 D21 0.01178 -0.00049 0.00000 0.00211 0.00211 0.01389 D22 -2.70927 -0.00130 0.00000 0.00121 0.00122 -2.70806 D23 2.31986 -0.00077 0.00000 -0.00427 -0.00426 2.31560 D24 -1.24924 0.00076 0.00000 -0.00075 -0.00074 -1.24998 D25 -2.33024 0.00022 0.00000 -0.01522 -0.01523 -2.34546 D26 1.21427 -0.00064 0.00000 -0.01623 -0.01623 1.19804 Item Value Threshold Converged? Maximum Force 0.004361 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.046072 0.001800 NO RMS Displacement 0.013917 0.001200 NO Predicted change in Energy=-1.110185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275941 0.690448 0.167221 2 6 0 -0.345122 1.414587 -0.546683 3 6 0 -0.318141 -1.419892 -0.544187 4 6 0 -1.269012 -0.706962 0.165819 5 1 0 -1.937473 1.208367 0.880973 6 1 0 0.043371 1.053546 -1.511194 7 1 0 -0.204638 -2.495638 -0.370202 8 1 0 -1.923978 -1.231214 0.880875 9 1 0 -0.236108 2.495137 -0.377682 10 1 0 0.061089 -1.059589 -1.512827 11 6 0 1.454855 -0.678788 0.353911 12 6 0 1.426845 0.702705 0.374650 13 1 0 1.237523 -1.261725 1.257591 14 1 0 2.074999 -1.198320 -0.392979 15 1 0 2.013315 1.271784 -0.362697 16 1 0 1.176532 1.247387 1.296100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378572 0.000000 3 C 2.424256 2.834609 0.000000 4 C 1.397428 2.421199 1.384389 0.000000 5 H 1.102409 2.148560 3.400156 2.150993 0.000000 6 H 2.165526 1.100709 2.680241 2.762989 3.109690 7 H 3.404066 3.916727 1.095620 2.149320 4.276425 8 H 2.149893 3.395729 2.155252 1.102328 2.439619 9 H 2.152922 1.099106 3.919427 3.408185 2.476819 10 H 2.769990 2.687004 1.100863 2.170568 3.855924 11 C 3.060541 2.903999 2.121163 2.730499 3.917530 12 C 2.710762 2.120259 2.897354 3.049330 3.439577 13 H 3.364132 3.594832 2.385689 2.789703 4.040272 14 H 3.887168 3.564814 2.408128 3.425799 4.849230 15 H 3.382006 2.369909 3.565634 3.868905 4.142398 16 H 2.756659 2.395670 3.568625 3.328317 3.141796 6 7 8 9 10 6 H 0.000000 7 H 3.736319 0.000000 8 H 3.848712 2.473882 0.000000 9 H 1.855032 4.990880 4.280020 0.000000 10 H 2.113210 1.854304 3.114443 3.743389 0.000000 11 C 2.910651 2.564995 3.464012 3.669930 2.360573 12 C 2.365058 3.666871 3.901836 2.558169 2.921223 13 H 3.801665 2.500416 3.184012 4.354276 3.016633 14 H 3.232464 2.623032 4.197095 4.356957 2.308494 15 H 2.290710 4.371823 4.828431 2.560609 3.251044 16 H 3.033567 4.323706 3.991120 2.520710 3.802160 11 12 13 14 15 11 C 0.000000 12 C 1.381933 0.000000 13 H 1.097127 2.162039 0.000000 14 H 1.101061 2.150176 1.851964 0.000000 15 H 2.151775 1.100672 3.105778 2.471059 0.000000 16 H 2.162253 1.099274 2.510149 3.105111 1.858066 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 1.278741 0.664072 -0.278177 2 6 0 0.424830 1.403490 0.512113 3 6 0 0.338970 -1.429802 0.502554 4 6 0 1.242977 -0.732896 -0.280788 5 1 0 1.890096 1.171930 -1.042134 6 1 0 0.109356 1.045661 1.504078 7 1 0 0.189298 -2.502132 0.334953 8 1 0 1.826075 -1.266840 -1.048921 9 1 0 0.324749 2.486865 0.356175 10 1 0 0.048021 -1.066655 1.500237 11 6 0 -1.485968 -0.648240 -0.244502 12 6 0 -1.431115 0.732481 -0.262945 13 1 0 -1.355623 -1.230992 -1.164881 14 1 0 -2.053399 -1.158718 0.549078 15 1 0 -1.943203 1.309733 0.521926 16 1 0 -1.245985 1.276515 -1.200046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3813490 3.8489551 2.4436438 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 142.1675141196 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001299 0.000935 -0.008698 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111842249490 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 -0.002424204 -0.000243429 0.000784304 2 6 0.001457009 0.001308052 -0.001199127 3 6 -0.003309733 0.003551345 0.001113164 4 6 0.002973634 -0.002265737 -0.001125265 5 1 0.000197613 -0.000127087 0.000142519 6 1 -0.000285262 0.000116086 -0.000229394 7 1 -0.000042102 -0.002339424 -0.000557563 8 1 0.000420222 -0.000167293 -0.000307756 9 1 -0.001067599 0.000122348 -0.000801530 10 1 -0.000266477 -0.000033777 0.000206391 11 6 0.001070132 0.001383165 -0.000615086 12 6 0.000845889 -0.000721233 -0.000272952 13 1 -0.000218092 0.000396964 0.002016374 14 1 -0.000722936 -0.000077537 -0.000269726 15 1 0.001050527 -0.000002280 0.000666497 16 1 0.000321380 -0.000900162 0.000449149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551345 RMS 0.001227912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003800069 RMS 0.000860355 Search for a saddle point. Step number 26 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17257 0.00010 0.00805 0.01346 0.01931 Eigenvalues --- 0.02234 0.02262 0.02772 0.02947 0.03853 Eigenvalues --- 0.06312 0.06703 0.07904 0.08006 0.08454 Eigenvalues --- 0.09204 0.09576 0.09682 0.10042 0.10434 Eigenvalues --- 0.10873 0.11355 0.11796 0.12657 0.14885 Eigenvalues --- 0.15280 0.21805 0.28454 0.34942 0.35897 Eigenvalues --- 0.37652 0.38060 0.39933 0.40120 0.40723 Eigenvalues --- 0.40999 0.41964 0.48858 0.56706 0.60847 Eigenvalues --- 0.80976 0.84011 Eigenvectors required to have negative eigenvalues: A21 D19 D23 D18 D22 1 0.30761 0.30715 -0.29275 0.28457 -0.26613 A22 D16 D25 D2 D17 1 0.24355 -0.21570 0.19883 0.18071 -0.17442 RFO step: Lambda0=1.991506733D-05 Lambda=-3.24491663D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.06285866 RMS(Int)= 0.00450273 Iteration 2 RMS(Cart)= 0.00600556 RMS(Int)= 0.00068304 Iteration 3 RMS(Cart)= 0.00002316 RMS(Int)= 0.00068258 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60512 0.00232 0.00000 -0.01437 -0.01412 2.59100 R2 2.64076 0.00063 0.00000 0.00483 0.00541 2.64616 R3 2.08325 -0.00009 0.00000 0.00029 0.00029 2.08354 R4 2.08004 0.00006 0.00000 0.00036 0.00036 2.08040 R5 2.07701 -0.00033 0.00000 0.01220 0.01277 2.08978 R6 2.61612 -0.00380 0.00000 0.01096 0.01130 2.62741 R7 2.07042 0.00182 0.00000 -0.00673 -0.00615 2.06427 R8 2.08033 -0.00028 0.00000 0.00369 0.00369 2.08402 R9 2.08310 -0.00037 0.00000 -0.00127 -0.00127 2.08182 R10 4.72510 0.00136 0.00000 0.18932 0.18907 4.91417 R11 4.76345 0.00184 0.00000 0.17334 0.17303 4.93648 R12 2.61147 -0.00109 0.00000 0.01257 0.01199 2.62346 R13 2.07327 0.00117 0.00000 0.00236 0.00209 2.07536 R14 2.08070 -0.00019 0.00000 -0.00391 -0.00391 2.07679 R15 2.07997 0.00011 0.00000 -0.00570 -0.00570 2.07427 R16 2.07733 -0.00035 0.00000 0.01554 0.01525 2.09258 A1 2.11930 -0.00054 0.00000 -0.00107 -0.00213 2.11716 A2 2.08711 0.00034 0.00000 -0.00261 -0.00440 2.08271 A3 2.06397 0.00012 0.00000 -0.01174 -0.01351 2.05047 A4 2.11741 -0.00003 0.00000 -0.00007 -0.00050 2.11690 A5 2.09874 0.00012 0.00000 0.02243 0.02283 2.12157 A6 2.00667 -0.00004 0.00000 -0.03352 -0.03385 1.97282 A7 2.08903 -0.00040 0.00000 0.02101 0.02122 2.11025 A8 2.11686 0.00020 0.00000 -0.00107 -0.00114 2.11572 A9 2.01019 0.00026 0.00000 -0.01556 -0.01577 1.99443 A10 2.11635 0.00019 0.00000 -0.02029 -0.02126 2.09509 A11 2.06234 0.00032 0.00000 -0.00593 -0.00766 2.05468 A12 2.08964 -0.00052 0.00000 0.00983 0.00786 2.09750 A13 1.24359 0.00034 0.00000 -0.07062 -0.07040 1.17319 A14 1.23560 0.00036 0.00000 -0.06392 -0.06391 1.17169 A15 2.11155 -0.00004 0.00000 -0.04108 -0.04105 2.07050 A16 2.08667 0.00025 0.00000 0.01337 0.01368 2.10035 A17 2.00380 -0.00004 0.00000 0.02471 0.02460 2.02839 A18 2.08979 0.00038 0.00000 0.01311 0.01326 2.10306 A19 2.10893 -0.00023 0.00000 -0.03186 -0.03192 2.07700 A20 2.01162 -0.00016 0.00000 0.02870 0.02867 2.04029 A21 1.41034 0.00041 0.00000 -0.04230 -0.04331 1.36703 A22 1.38603 0.00132 0.00000 -0.05148 -0.05335 1.33268 D1 0.59997 0.00041 0.00000 -0.01458 -0.01453 0.58544 D2 -2.92627 0.00055 0.00000 -0.05584 -0.05591 -2.98219 D3 -2.71588 -0.00004 0.00000 -0.11977 -0.11965 -2.83553 D4 0.04106 0.00010 0.00000 -0.16103 -0.16103 -0.11997 D5 0.01022 -0.00007 0.00000 -0.02751 -0.02742 -0.01720 D6 2.96687 -0.00022 0.00000 -0.12737 -0.12660 2.84028 D7 -2.95935 0.00035 0.00000 0.07547 0.07498 -2.88437 D8 -0.00270 0.00021 0.00000 -0.02439 -0.02420 -0.02689 D9 1.49746 -0.00044 0.00000 -0.01361 -0.01351 1.48396 D10 -2.00557 -0.00032 0.00000 -0.04625 -0.04592 -2.05149 D11 2.92454 -0.00012 0.00000 0.11481 0.11479 3.03933 D12 -0.02927 -0.00007 0.00000 0.21791 0.21813 0.18886 D13 -0.62091 0.00010 0.00000 0.12398 0.12403 -0.49688 D14 2.70847 0.00016 0.00000 0.22709 0.22737 2.93584 D15 -1.53109 0.00083 0.00000 -0.01318 -0.01293 -1.54402 D16 1.99066 0.00062 0.00000 -0.02442 -0.02412 1.96654 D17 -0.75102 -0.00175 0.00000 -0.04402 -0.04402 -0.79503 D18 0.78923 0.00065 0.00000 0.06071 0.05974 0.84897 D19 2.71177 -0.00016 0.00000 0.02743 0.02789 2.73966 D20 -0.01018 -0.00013 0.00000 -0.00669 -0.00695 -0.01713 D21 0.01389 -0.00058 0.00000 0.02888 0.02883 0.04273 D22 -2.70806 -0.00056 0.00000 -0.00524 -0.00600 -2.71406 D23 2.31560 -0.00025 0.00000 -0.01236 -0.01370 2.30190 D24 -1.24998 0.00022 0.00000 -0.01547 -0.01635 -1.26633 D25 -2.34546 0.00172 0.00000 -0.02824 -0.02697 -2.37244 D26 1.19804 0.00162 0.00000 -0.05818 -0.05773 1.14031 Item Value Threshold Converged? Maximum Force 0.003800 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.209634 0.001800 NO RMS Displacement 0.066826 0.001200 NO Predicted change in Energy=-1.949235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269899 0.694714 0.150524 2 6 0 -0.341873 1.397276 -0.574104 3 6 0 -0.322220 -1.411604 -0.562581 4 6 0 -1.266459 -0.705371 0.174146 5 1 0 -1.857163 1.215229 0.925007 6 1 0 0.053879 1.009274 -1.525323 7 1 0 -0.245155 -2.498199 -0.481136 8 1 0 -1.828238 -1.205757 0.978919 9 1 0 -0.244772 2.494895 -0.480633 10 1 0 0.109657 -0.994567 -1.487656 11 6 0 1.442725 -0.691877 0.356121 12 6 0 1.393360 0.695042 0.392649 13 1 0 1.213865 -1.250928 1.273292 14 1 0 2.076404 -1.205624 -0.380285 15 1 0 1.954453 1.291844 -0.338003 16 1 0 1.109551 1.197486 1.337751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371098 0.000000 3 C 2.417269 2.808972 0.000000 4 C 1.400289 2.415753 1.390366 0.000000 5 H 1.102560 2.139294 3.386623 2.145094 0.000000 6 H 2.158656 1.100901 2.632294 2.751634 3.114260 7 H 3.412299 3.897784 1.092365 2.164876 4.285482 8 H 2.147037 3.375935 2.164875 1.101654 2.421758 9 H 2.165617 1.105863 3.908126 3.422614 2.492624 10 H 2.727724 2.599878 1.102816 2.176905 3.817397 11 C 3.053397 2.900805 2.115905 2.715323 3.853563 12 C 2.674242 2.106840 2.879867 3.013891 3.334652 13 H 3.348912 3.584156 2.399125 2.767266 3.954042 14 H 3.884686 3.558190 2.414344 3.425257 4.799716 15 H 3.315368 2.310837 3.541512 3.824322 4.016152 16 H 2.706301 2.408679 3.531087 3.258875 2.995340 6 7 8 9 10 6 H 0.000000 7 H 3.671799 0.000000 8 H 3.836658 2.511636 0.000000 9 H 1.840554 4.993094 4.281644 0.000000 10 H 2.004970 1.843877 3.143887 3.649117 0.000000 11 C 2.891823 2.610122 3.369147 3.701800 2.295257 12 C 2.360417 3.693916 3.786217 2.585647 2.835175 13 H 3.779725 2.600469 3.056646 4.385780 2.984598 14 H 3.210529 2.659052 4.134449 4.369413 2.266917 15 H 2.258707 4.384425 4.720280 2.510829 3.154782 16 H 3.057296 4.336088 3.812471 2.612275 3.713194 11 12 13 14 15 11 C 0.000000 12 C 1.388278 0.000000 13 H 1.098234 2.143490 0.000000 14 H 1.098990 2.162524 1.865568 0.000000 15 H 2.163059 1.097656 3.100070 2.500802 0.000000 16 H 2.155062 1.107347 2.451483 3.108278 1.879073 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 1.331546 0.531615 -0.277620 2 6 0 0.568913 1.338040 0.527353 3 6 0 0.192283 -1.445558 0.519911 4 6 0 1.148489 -0.856482 -0.299709 5 1 0 1.908172 0.981983 -1.102429 6 1 0 0.214141 0.993030 1.510759 7 1 0 -0.028943 -2.512775 0.446638 8 1 0 1.567764 -1.415229 -1.151560 9 1 0 0.603787 2.440065 0.442158 10 1 0 -0.098439 -0.987184 1.479898 11 6 0 -1.542424 -0.498826 -0.236092 12 6 0 -1.321067 0.871049 -0.278046 13 1 0 -1.469552 -1.072499 -1.169743 14 1 0 -2.167461 -0.936210 0.554986 15 1 0 -1.734092 1.526139 0.499847 16 1 0 -1.061817 1.343656 -1.245335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798524 3.8954705 2.4899633 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 142.5192332000 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998614 0.001237 -0.002029 0.052575 Ang= 6.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114410332063 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003053272 -0.003453811 0.011897191 2 6 0.002282692 0.010422805 -0.010361989 3 6 -0.009399748 0.008456978 0.002260861 4 6 0.013910977 -0.005553631 -0.003019643 5 1 -0.003310176 0.000881626 -0.002204882 6 1 -0.000667955 0.000154740 -0.001720763 7 1 0.001363517 -0.003082872 0.003090338 8 1 -0.003569912 -0.001857804 -0.004497151 9 1 -0.001032900 -0.004558033 0.002416054 10 1 -0.004778889 -0.002153124 -0.002418171 11 6 0.001213893 0.009997350 0.004136814 12 6 0.000196416 -0.006302196 0.003530642 13 1 0.000724692 -0.002253339 0.000165249 14 1 -0.000751994 -0.000314041 -0.000088754 15 1 0.004260412 0.000554539 0.001912810 16 1 0.002612248 -0.000939187 -0.005098606 ------------------------------------------------------------------- Cartesian Forces: Max 0.013910977 RMS 0.004902620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011941695 RMS 0.003523795 Search for a saddle point. Step number 27 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17839 0.00889 0.00993 0.01563 0.01996 Eigenvalues --- 0.02218 0.02437 0.02739 0.02924 0.04056 Eigenvalues --- 0.05818 0.06600 0.07692 0.07990 0.08273 Eigenvalues --- 0.09191 0.09510 0.09642 0.09935 0.10263 Eigenvalues --- 0.11055 0.11345 0.11851 0.12952 0.14917 Eigenvalues --- 0.16085 0.21774 0.28535 0.35036 0.35897 Eigenvalues --- 0.37710 0.38113 0.39913 0.40129 0.40718 Eigenvalues --- 0.40973 0.41983 0.48754 0.57433 0.60879 Eigenvalues --- 0.81137 0.84143 Eigenvectors required to have negative eigenvalues: D19 D18 A21 D23 D22 1 0.30863 0.30798 0.29655 -0.28014 -0.26448 A22 D16 D25 D17 D2 1 0.22992 -0.19838 0.18739 -0.18441 0.16982 RFO step: Lambda0=5.683270306D-04 Lambda=-5.18814008D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05014815 RMS(Int)= 0.00157532 Iteration 2 RMS(Cart)= 0.00160422 RMS(Int)= 0.00034711 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00034711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59100 0.01068 0.00000 0.02280 0.02287 2.61387 R2 2.64616 0.00267 0.00000 -0.00753 -0.00735 2.63881 R3 2.08354 0.00063 0.00000 -0.00065 -0.00065 2.08288 R4 2.08040 0.00119 0.00000 0.00157 0.00157 2.08197 R5 2.08978 -0.00453 0.00000 -0.01687 -0.01670 2.07308 R6 2.62741 -0.01194 0.00000 -0.01594 -0.01583 2.61158 R7 2.06427 0.00232 0.00000 0.00939 0.00957 2.07384 R8 2.08402 -0.00066 0.00000 -0.00168 -0.00168 2.08234 R9 2.08182 -0.00062 0.00000 0.00120 0.00120 2.08302 R10 4.91417 0.00417 0.00000 -0.08192 -0.08200 4.83218 R11 4.93648 0.00444 0.00000 -0.06836 -0.06845 4.86803 R12 2.62346 -0.00604 0.00000 -0.00550 -0.00568 2.61779 R13 2.07536 0.00037 0.00000 0.00152 0.00145 2.07681 R14 2.07679 -0.00023 0.00000 0.00273 0.00273 2.07952 R15 2.07427 0.00121 0.00000 0.00471 0.00471 2.07898 R16 2.09258 -0.00546 0.00000 -0.01719 -0.01729 2.07529 A1 2.11716 -0.00104 0.00000 -0.00265 -0.00338 2.11379 A2 2.08271 0.00090 0.00000 0.00735 0.00645 2.08917 A3 2.05047 0.00035 0.00000 0.01362 0.01270 2.06317 A4 2.11690 -0.00018 0.00000 -0.00164 -0.00184 2.11507 A5 2.12157 0.00047 0.00000 -0.01411 -0.01390 2.10767 A6 1.97282 0.00044 0.00000 0.02176 0.02168 1.99450 A7 2.11025 -0.00071 0.00000 -0.00616 -0.00629 2.10396 A8 2.11572 0.00012 0.00000 -0.00351 -0.00362 2.11210 A9 1.99443 0.00057 0.00000 -0.00137 -0.00159 1.99283 A10 2.09509 0.00283 0.00000 0.02275 0.02211 2.11720 A11 2.05468 -0.00035 0.00000 0.00505 0.00423 2.05890 A12 2.09750 -0.00215 0.00000 -0.00958 -0.01053 2.08696 A13 1.17319 0.00391 0.00000 0.03747 0.03734 1.21053 A14 1.17169 0.00357 0.00000 0.04172 0.04150 1.21319 A15 2.07050 0.00460 0.00000 0.03065 0.03075 2.10124 A16 2.10035 -0.00103 0.00000 -0.01353 -0.01342 2.08693 A17 2.02839 -0.00274 0.00000 -0.02157 -0.02167 2.00673 A18 2.10306 0.00025 0.00000 -0.00894 -0.00912 2.09394 A19 2.07700 0.00194 0.00000 0.01597 0.01585 2.09285 A20 2.04029 -0.00211 0.00000 -0.02041 -0.02060 2.01969 A21 1.36703 0.00585 0.00000 0.01900 0.01880 1.38584 A22 1.33268 0.00749 0.00000 0.03208 0.03111 1.36379 D1 0.58544 0.00125 0.00000 0.00689 0.00701 0.59245 D2 -2.98219 0.00344 0.00000 0.02896 0.02905 -2.95313 D3 -2.83553 0.00220 0.00000 0.08533 0.08543 -2.75009 D4 -0.11997 0.00439 0.00000 0.10740 0.10748 -0.01249 D5 -0.01720 0.00026 0.00000 0.02260 0.02270 0.00550 D6 2.84028 0.00113 0.00000 0.09127 0.09169 2.93196 D7 -2.88437 -0.00076 0.00000 -0.05353 -0.05368 -2.93805 D8 -0.02689 0.00011 0.00000 0.01513 0.01531 -0.01159 D9 1.48396 -0.00095 0.00000 0.01821 0.01842 1.50237 D10 -2.05149 0.00093 0.00000 0.03416 0.03443 -2.01706 D11 3.03933 -0.00364 0.00000 -0.06355 -0.06374 2.97558 D12 0.18886 -0.00485 0.00000 -0.13647 -0.13634 0.05252 D13 -0.49688 -0.00359 0.00000 -0.09712 -0.09715 -0.59403 D14 2.93584 -0.00480 0.00000 -0.17004 -0.16975 2.76609 D15 -1.54402 0.00219 0.00000 0.00220 0.00254 -1.54148 D16 1.96654 0.00222 0.00000 0.03394 0.03415 2.00069 D17 -0.79503 -0.00243 0.00000 0.02637 0.02617 -0.76887 D18 0.84897 0.00043 0.00000 -0.04225 -0.04279 0.80618 D19 2.73966 -0.00020 0.00000 -0.04469 -0.04460 2.69506 D20 -0.01713 0.00000 0.00000 -0.00104 -0.00130 -0.01843 D21 0.04273 -0.00161 0.00000 -0.02834 -0.02837 0.01436 D22 -2.71406 -0.00141 0.00000 0.01531 0.01493 -2.69913 D23 2.30190 -0.00271 0.00000 0.02609 0.02550 2.32740 D24 -1.26633 -0.00102 0.00000 0.01172 0.01127 -1.25505 D25 -2.37244 0.00655 0.00000 0.03056 0.03105 -2.34138 D26 1.14031 0.00627 0.00000 0.07052 0.07051 1.21082 Item Value Threshold Converged? Maximum Force 0.011942 0.000450 NO RMS Force 0.003524 0.000300 NO Maximum Displacement 0.133498 0.001800 NO RMS Displacement 0.049627 0.001200 NO Predicted change in Energy=-2.634106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281254 0.689927 0.165092 2 6 0 -0.350290 1.413343 -0.558244 3 6 0 -0.320966 -1.415703 -0.548724 4 6 0 -1.267369 -0.706403 0.166198 5 1 0 -1.924147 1.205178 0.897269 6 1 0 0.039150 1.041756 -1.519528 7 1 0 -0.221724 -2.500898 -0.418910 8 1 0 -1.892888 -1.228984 0.908275 9 1 0 -0.251757 2.497203 -0.420368 10 1 0 0.064408 -1.038974 -1.509873 11 6 0 1.449074 -0.680578 0.360631 12 6 0 1.428109 0.704379 0.381516 13 1 0 1.234098 -1.253728 1.273365 14 1 0 2.072919 -1.203178 -0.380090 15 1 0 2.022256 1.274143 -0.348337 16 1 0 1.178495 1.234348 1.310418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383199 0.000000 3 C 2.421852 2.829214 0.000000 4 C 1.396400 2.420573 1.381991 0.000000 5 H 1.102215 2.153806 3.395601 2.149410 0.000000 6 H 2.169146 1.101729 2.666692 2.757666 3.118036 7 H 3.412481 3.918829 1.097428 2.157762 4.285507 8 H 2.146773 3.392960 2.151429 1.102289 2.434387 9 H 2.160757 1.097028 3.915622 3.411542 2.490458 10 H 2.757791 2.662974 1.101928 2.166437 3.845114 11 C 3.061244 2.909733 2.121409 2.723516 3.901625 12 C 2.718031 2.132716 2.901612 3.049962 3.428472 13 H 3.366461 3.602546 2.400930 2.789753 4.020221 14 H 3.889929 3.570695 2.409210 3.420927 4.838219 15 H 3.393832 2.385878 3.572970 3.874138 4.138888 16 H 2.767404 2.420975 3.567570 3.325358 3.130164 6 7 8 9 10 6 H 0.000000 7 H 3.718845 0.000000 8 H 3.844900 2.484346 0.000000 9 H 1.846917 4.998191 4.282880 0.000000 10 H 2.080905 1.846427 3.116817 3.713694 0.000000 11 C 2.913644 2.590910 3.430652 3.687964 2.354683 12 C 2.378444 3.692753 3.878709 2.584412 2.911410 13 H 3.807545 2.557077 3.148324 4.375612 3.026666 14 H 3.236397 2.636469 4.169913 4.370190 2.310301 15 H 2.314823 4.392193 4.813841 2.583061 3.245434 16 H 3.056762 4.347786 3.957664 2.576052 3.789884 11 12 13 14 15 11 C 0.000000 12 C 1.385273 0.000000 13 H 1.098998 2.160374 0.000000 14 H 1.100437 2.152811 1.854747 0.000000 15 H 2.156875 1.100149 3.105035 2.478042 0.000000 16 H 2.154588 1.098196 2.488972 3.098281 1.861447 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 1.286436 0.651379 -0.285914 2 6 0 0.444413 1.399117 0.517283 3 6 0 0.331068 -1.427808 0.507569 4 6 0 1.231394 -0.743935 -0.287181 5 1 0 1.877328 1.150227 -1.071328 6 1 0 0.130264 1.035638 1.508746 7 1 0 0.188878 -2.509164 0.385917 8 1 0 1.773554 -1.281925 -1.081959 9 1 0 0.366096 2.485882 0.389693 10 1 0 0.042991 -1.043415 1.499284 11 6 0 -1.489680 -0.637978 -0.241714 12 6 0 -1.429857 0.745839 -0.262986 13 1 0 -1.372792 -1.213897 -1.170397 14 1 0 -2.061071 -1.144759 0.550527 15 1 0 -1.940467 1.330118 0.516900 16 1 0 -1.247418 1.271605 -1.209728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730503 3.8363001 2.4465054 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 142.1080874183 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998839 -0.000581 -0.000214 -0.048166 Ang= -5.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111852831513 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.003825936 0.005036212 -0.000860172 2 6 -0.002738873 -0.002510761 -0.000004295 3 6 -0.002430942 0.001640706 -0.002750080 4 6 0.003210886 -0.003973874 0.001874004 5 1 -0.000398264 0.000283846 -0.000845170 6 1 -0.000214090 -0.000094467 0.000602644 7 1 0.000389882 -0.000491984 0.001564677 8 1 -0.001047773 -0.000523054 -0.001233639 9 1 -0.000594574 0.000793881 0.001071506 10 1 -0.000540639 -0.000181780 -0.000012820 11 6 0.002268782 0.004880723 0.000817340 12 6 0.000408720 -0.005616288 -0.000484675 13 1 -0.000705021 0.000383095 0.000304458 14 1 -0.001006720 -0.000333119 -0.000549613 15 1 0.000089057 0.000002547 0.000468435 16 1 -0.000516366 0.000704317 0.000037401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005616288 RMS 0.001907357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004537571 RMS 0.001055022 Search for a saddle point. Step number 28 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17439 0.00944 0.01258 0.01498 0.01931 Eigenvalues --- 0.02098 0.02218 0.02722 0.02953 0.04283 Eigenvalues --- 0.06216 0.06705 0.07787 0.08012 0.08290 Eigenvalues --- 0.09217 0.09520 0.09747 0.10024 0.10359 Eigenvalues --- 0.11167 0.11383 0.11845 0.12491 0.15000 Eigenvalues --- 0.15806 0.21626 0.28689 0.35016 0.35921 Eigenvalues --- 0.37694 0.38251 0.40020 0.40132 0.40722 Eigenvalues --- 0.41060 0.42655 0.48942 0.58063 0.60986 Eigenvalues --- 0.81199 0.84626 Eigenvectors required to have negative eigenvalues: A21 D19 D18 D23 D22 1 0.29999 0.29807 0.29681 -0.27916 -0.26049 D16 A22 D25 D10 D4 1 -0.22231 0.21721 0.19535 0.16999 0.16808 RFO step: Lambda0=4.285949110D-05 Lambda=-4.62916893D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527066 RMS(Int)= 0.00026059 Iteration 2 RMS(Cart)= 0.00026009 RMS(Int)= 0.00007610 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61387 -0.00414 0.00000 -0.01026 -0.01026 2.60361 R2 2.63881 0.00314 0.00000 0.00318 0.00321 2.64203 R3 2.08288 -0.00020 0.00000 -0.00035 -0.00035 2.08254 R4 2.08197 -0.00057 0.00000 -0.00141 -0.00141 2.08056 R5 2.07308 0.00054 0.00000 0.00396 0.00399 2.07707 R6 2.61158 -0.00205 0.00000 -0.00209 -0.00206 2.60953 R7 2.07384 0.00041 0.00000 0.00176 0.00180 2.07564 R8 2.08234 -0.00024 0.00000 -0.00174 -0.00174 2.08060 R9 2.08302 0.00001 0.00000 -0.00046 -0.00046 2.08257 R10 4.83218 0.00066 0.00000 -0.03795 -0.03795 4.79422 R11 4.86803 0.00040 0.00000 -0.03343 -0.03346 4.83458 R12 2.61779 -0.00454 0.00000 -0.00651 -0.00655 2.61124 R13 2.07681 -0.00007 0.00000 -0.00122 -0.00123 2.07557 R14 2.07952 -0.00004 0.00000 0.00002 0.00002 2.07955 R15 2.07898 -0.00026 0.00000 0.00011 0.00011 2.07909 R16 2.07529 0.00075 0.00000 0.00241 0.00239 2.07768 A1 2.11379 0.00022 0.00000 0.00421 0.00415 2.11793 A2 2.08917 -0.00041 0.00000 -0.00010 -0.00031 2.08886 A3 2.06317 0.00028 0.00000 0.00154 0.00134 2.06451 A4 2.11507 0.00013 0.00000 -0.00005 -0.00004 2.11503 A5 2.10767 -0.00079 0.00000 -0.00439 -0.00442 2.10325 A6 1.99450 0.00075 0.00000 0.00656 0.00656 2.00106 A7 2.10396 -0.00096 0.00000 -0.01748 -0.01754 2.08642 A8 2.11210 0.00051 0.00000 0.00508 0.00510 2.11720 A9 1.99283 0.00072 0.00000 0.01264 0.01267 2.00551 A10 2.11720 -0.00024 0.00000 -0.00107 -0.00117 2.11603 A11 2.05890 0.00050 0.00000 0.00768 0.00740 2.06630 A12 2.08696 -0.00010 0.00000 0.00082 0.00052 2.08749 A13 1.21053 0.00022 0.00000 0.01207 0.01222 1.22275 A14 1.21319 -0.00028 0.00000 0.00349 0.00353 1.21672 A15 2.10124 -0.00033 0.00000 -0.00675 -0.00674 2.09451 A16 2.08693 0.00064 0.00000 0.00601 0.00598 2.09291 A17 2.00673 0.00009 0.00000 0.00481 0.00479 2.01152 A18 2.09394 0.00017 0.00000 -0.00077 -0.00080 2.09313 A19 2.09285 0.00020 0.00000 0.00374 0.00372 2.09658 A20 2.01969 -0.00029 0.00000 -0.00889 -0.00894 2.01075 A21 1.38584 0.00073 0.00000 0.00354 0.00347 1.38931 A22 1.36379 0.00164 0.00000 0.00778 0.00772 1.37151 D1 0.59245 -0.00023 0.00000 -0.00410 -0.00413 0.58832 D2 -2.95313 0.00020 0.00000 0.00356 0.00352 -2.94961 D3 -2.75009 0.00027 0.00000 0.02898 0.02897 -2.72113 D4 -0.01249 0.00070 0.00000 0.03665 0.03662 0.02413 D5 0.00550 -0.00030 0.00000 0.00680 0.00674 0.01224 D6 2.93196 0.00047 0.00000 0.04615 0.04622 2.97818 D7 -2.93805 -0.00072 0.00000 -0.02562 -0.02572 -2.96377 D8 -0.01159 0.00005 0.00000 0.01373 0.01376 0.00217 D9 1.50237 -0.00017 0.00000 -0.00058 -0.00062 1.50175 D10 -2.01706 0.00013 0.00000 0.00535 0.00531 -2.01175 D11 2.97558 -0.00083 0.00000 -0.02670 -0.02666 2.94893 D12 0.05252 -0.00168 0.00000 -0.06749 -0.06743 -0.01492 D13 -0.59403 0.00007 0.00000 -0.02306 -0.02308 -0.61711 D14 2.76609 -0.00078 0.00000 -0.06385 -0.06385 2.70223 D15 -1.54148 0.00129 0.00000 0.01010 0.01001 -1.53147 D16 2.00069 0.00046 0.00000 0.00783 0.00782 2.00851 D17 -0.76887 -0.00019 0.00000 0.00932 0.00923 -0.75963 D18 0.80618 -0.00032 0.00000 -0.01258 -0.01254 0.79363 D19 2.69506 0.00033 0.00000 -0.00795 -0.00794 2.68712 D20 -0.01843 0.00020 0.00000 0.00986 0.00989 -0.00854 D21 0.01436 -0.00068 0.00000 -0.01924 -0.01924 -0.00488 D22 -2.69913 -0.00080 0.00000 -0.00142 -0.00141 -2.70054 D23 2.32740 -0.00051 0.00000 -0.00360 -0.00358 2.32382 D24 -1.25505 0.00060 0.00000 0.00767 0.00770 -1.24736 D25 -2.34138 0.00046 0.00000 -0.00580 -0.00575 -2.34713 D26 1.21082 0.00023 0.00000 0.00952 0.00953 1.22035 Item Value Threshold Converged? Maximum Force 0.004538 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.057429 0.001800 NO RMS Displacement 0.015210 0.001200 NO Predicted change in Energy=-2.144199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271554 0.690254 0.172120 2 6 0 -0.348238 1.415526 -0.548799 3 6 0 -0.315118 -1.415353 -0.546033 4 6 0 -1.261119 -0.707803 0.169052 5 1 0 -1.932668 1.206019 0.887233 6 1 0 0.039535 1.047914 -1.511430 7 1 0 -0.215063 -2.497767 -0.388520 8 1 0 -1.915346 -1.238263 0.879763 9 1 0 -0.250977 2.500120 -0.399456 10 1 0 0.059934 -1.051165 -1.515010 11 6 0 1.450952 -0.678914 0.355119 12 6 0 1.426132 0.702560 0.372788 13 1 0 1.236219 -1.243915 1.272195 14 1 0 2.066403 -1.207292 -0.388537 15 1 0 2.025244 1.271648 -0.353614 16 1 0 1.183779 1.238263 1.301818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377772 0.000000 3 C 2.421589 2.831074 0.000000 4 C 1.398100 2.420163 1.380902 0.000000 5 H 1.102031 2.148604 3.397398 2.151622 0.000000 6 H 2.163612 1.100984 2.669354 2.756494 3.109367 7 H 3.404991 3.918837 1.098381 2.146879 4.277352 8 H 2.152767 3.396941 2.150578 1.102048 2.444354 9 H 2.154969 1.099139 3.918741 3.410917 2.481602 10 H 2.766190 2.680434 1.101005 2.167750 3.851767 11 C 3.052892 2.905310 2.115046 2.718600 3.909604 12 C 2.705167 2.122742 2.891667 3.041702 3.435064 13 H 3.352625 3.591538 2.396245 2.782271 4.023955 14 H 3.880331 3.568662 2.395774 3.410688 4.841924 15 H 3.388701 2.385837 3.568514 3.871897 4.148383 16 H 2.757751 2.409001 3.564116 3.323832 3.144068 6 7 8 9 10 6 H 0.000000 7 H 3.727948 0.000000 8 H 3.842651 2.466952 0.000000 9 H 1.851969 4.998028 4.287427 0.000000 10 H 2.099180 1.853985 3.109931 3.735338 0.000000 11 C 2.908271 2.576205 3.452547 3.684047 2.360272 12 C 2.364783 3.676303 3.897344 2.576874 2.916475 13 H 3.799092 2.536994 3.175908 4.361647 3.031387 14 H 3.233425 2.621147 4.178979 4.372101 2.306346 15 H 2.309467 4.385052 4.832093 2.586973 3.256799 16 H 3.043008 4.332657 3.989471 2.558348 3.799872 11 12 13 14 15 11 C 0.000000 12 C 1.381809 0.000000 13 H 1.098346 2.152618 0.000000 14 H 1.100449 2.153392 1.857035 0.000000 15 H 2.153324 1.100208 3.097397 2.479527 0.000000 16 H 2.154805 1.099459 2.482908 3.101139 1.857319 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 1.279410 0.653711 -0.284432 2 6 0 0.440239 1.400888 0.512922 3 6 0 0.326927 -1.427907 0.505337 4 6 0 1.229718 -0.743505 -0.284253 5 1 0 1.892991 1.154374 -1.050805 6 1 0 0.123748 1.039427 1.503550 7 1 0 0.183518 -2.506293 0.353816 8 1 0 1.807206 -1.288473 -1.048471 9 1 0 0.361600 2.488515 0.375119 10 1 0 0.044340 -1.058250 1.503190 11 6 0 -1.486520 -0.637837 -0.243408 12 6 0 -1.424184 0.742474 -0.259380 13 1 0 -1.364988 -1.204002 -1.176709 14 1 0 -2.052593 -1.152529 0.547567 15 1 0 -1.944371 1.324434 0.515980 16 1 0 -1.244995 1.275855 -1.203947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3804899 3.8598660 2.4517049 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 142.2168977384 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000406 0.001218 -0.000474 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) = 0.111714177535 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.003506789 -0.001346225 0.001463308 2 6 0.003048255 0.001516097 -0.001998322 3 6 -0.000560153 -0.000591347 -0.001152673 4 6 -0.000386030 0.000691933 0.000732520 5 1 0.000108725 -0.000016985 0.000265199 6 1 -0.000121219 0.000168398 -0.000275194 7 1 0.000631591 -0.000581148 -0.000310803 8 1 0.000236235 0.000182362 0.000183857 9 1 -0.000559512 -0.000262671 0.000121986 10 1 0.000018963 -0.000028109 0.000138824 11 6 0.000368368 -0.000012894 0.000021040 12 6 0.001484720 0.000827652 0.000184438 13 1 -0.000297678 -0.000563545 0.000768881 14 1 -0.000259531 -0.000085475 -0.000063877 15 1 0.000086883 0.000135569 -0.000078950 16 1 -0.000292829 -0.000033613 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003506789 RMS 0.000922191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003674608 RMS 0.000643611 Search for a saddle point. Step number 29 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18010 0.00943 0.01054 0.01499 0.01703 Eigenvalues --- 0.01984 0.02333 0.02741 0.03083 0.04257 Eigenvalues --- 0.05744 0.07020 0.07644 0.08028 0.08235 Eigenvalues --- 0.09268 0.09530 0.09785 0.10067 0.10427 Eigenvalues --- 0.11194 0.11589 0.11838 0.12337 0.15209 Eigenvalues --- 0.16327 0.21706 0.28786 0.35013 0.35927 Eigenvalues --- 0.37689 0.38295 0.40045 0.40144 0.40723 Eigenvalues --- 0.41053 0.42622 0.49590 0.58375 0.61067 Eigenvalues --- 0.81325 0.84648 Eigenvectors required to have negative eigenvalues: D18 D19 A21 D22 D23 1 0.29621 0.28941 0.28284 -0.27041 -0.26819 R10 R11 D16 A22 D25 1 0.22933 0.22339 -0.21354 0.19350 0.18987 RFO step: Lambda0=2.031497193D-06 Lambda=-1.18839190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808526 RMS(Int)= 0.00005493 Iteration 2 RMS(Cart)= 0.00007239 RMS(Int)= 0.00002066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60361 0.00367 0.00000 0.00996 0.00995 2.61356 R2 2.64203 0.00003 0.00000 -0.00251 -0.00252 2.63951 R3 2.08254 0.00010 0.00000 -0.00046 -0.00046 2.08208 R4 2.08056 0.00014 0.00000 -0.00034 -0.00034 2.08022 R5 2.07707 -0.00022 0.00000 -0.00252 -0.00252 2.07455 R6 2.60953 0.00128 0.00000 0.00438 0.00438 2.61391 R7 2.07564 0.00040 0.00000 -0.00021 -0.00021 2.07542 R8 2.08060 -0.00013 0.00000 0.00034 0.00034 2.08094 R9 2.08257 -0.00011 0.00000 -0.00045 -0.00045 2.08212 R10 4.79422 0.00073 0.00000 0.01109 0.01109 4.80531 R11 4.83458 0.00060 0.00000 0.01299 0.01299 4.84757 R12 2.61124 0.00095 0.00000 0.00285 0.00286 2.61410 R13 2.07557 0.00084 0.00000 0.00172 0.00173 2.07730 R14 2.07955 -0.00006 0.00000 -0.00001 -0.00001 2.07954 R15 2.07909 0.00017 0.00000 0.00015 0.00015 2.07924 R16 2.07768 -0.00010 0.00000 -0.00029 -0.00030 2.07738 A1 2.11793 -0.00051 0.00000 -0.00360 -0.00362 2.11432 A2 2.08886 0.00027 0.00000 -0.00021 -0.00021 2.08865 A3 2.06451 0.00016 0.00000 0.00387 0.00388 2.06839 A4 2.11503 0.00038 0.00000 0.00109 0.00103 2.11607 A5 2.10325 -0.00052 0.00000 -0.00958 -0.00962 2.09363 A6 2.00106 0.00010 0.00000 0.00268 0.00262 2.00368 A7 2.08642 0.00055 0.00000 0.01223 0.01220 2.09862 A8 2.11720 -0.00011 0.00000 -0.00299 -0.00301 2.11419 A9 2.00551 -0.00024 0.00000 -0.00438 -0.00441 2.00110 A10 2.11603 -0.00005 0.00000 -0.00206 -0.00208 2.11395 A11 2.06630 -0.00014 0.00000 0.00089 0.00089 2.06720 A12 2.08749 0.00016 0.00000 0.00207 0.00207 2.08956 A13 1.22275 0.00069 0.00000 0.00410 0.00402 1.22677 A14 1.21672 0.00063 0.00000 -0.00074 -0.00078 1.21594 A15 2.09451 0.00082 0.00000 0.00425 0.00427 2.09878 A16 2.09291 -0.00021 0.00000 -0.00123 -0.00124 2.09168 A17 2.01152 -0.00044 0.00000 -0.00206 -0.00208 2.00944 A18 2.09313 0.00023 0.00000 -0.00003 -0.00003 2.09310 A19 2.09658 0.00013 0.00000 0.00074 0.00076 2.09734 A20 2.01075 -0.00012 0.00000 0.00007 0.00007 2.01082 A21 1.38931 0.00071 0.00000 -0.00385 -0.00388 1.38543 A22 1.37151 0.00060 0.00000 -0.00129 -0.00132 1.37019 D1 0.58832 0.00045 0.00000 0.00264 0.00264 0.59096 D2 -2.94961 0.00035 0.00000 -0.01409 -0.01406 -2.96367 D3 -2.72113 -0.00009 0.00000 0.00340 0.00339 -2.71774 D4 0.02413 -0.00019 0.00000 -0.01332 -0.01330 0.01082 D5 0.01224 -0.00031 0.00000 0.00027 0.00027 0.01251 D6 2.97818 -0.00052 0.00000 0.00635 0.00633 2.98451 D7 -2.96377 0.00022 0.00000 -0.00012 -0.00010 -2.96387 D8 0.00217 0.00001 0.00000 0.00596 0.00596 0.00813 D9 1.50175 -0.00022 0.00000 0.00833 0.00832 1.51007 D10 -2.01175 -0.00024 0.00000 -0.00748 -0.00747 -2.01922 D11 2.94893 -0.00045 0.00000 -0.00799 -0.00803 2.94090 D12 -0.01492 -0.00021 0.00000 -0.01402 -0.01404 -0.02896 D13 -0.61711 0.00004 0.00000 0.00430 0.00429 -0.61282 D14 2.70223 0.00028 0.00000 -0.00173 -0.00172 2.70051 D15 -1.53147 0.00061 0.00000 0.00905 0.00906 -1.52241 D16 2.00851 0.00013 0.00000 -0.00249 -0.00250 2.00601 D17 -0.75963 -0.00096 0.00000 -0.01286 -0.01288 -0.77251 D18 0.79363 0.00025 0.00000 -0.00890 -0.00891 0.78472 D19 2.68712 0.00039 0.00000 0.00399 0.00400 2.69112 D20 -0.00854 -0.00018 0.00000 0.00196 0.00195 -0.00659 D21 -0.00488 0.00006 0.00000 0.00210 0.00210 -0.00278 D22 -2.70054 -0.00051 0.00000 0.00007 0.00006 -2.70049 D23 2.32382 -0.00019 0.00000 0.00894 0.00891 2.33273 D24 -1.24736 0.00016 0.00000 0.01085 0.01083 -1.23652 D25 -2.34713 0.00113 0.00000 0.01053 0.01054 -2.33659 D26 1.22035 0.00050 0.00000 0.00862 0.00862 1.22897 Item Value Threshold Converged? Maximum Force 0.003675 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.022480 0.001800 NO RMS Displacement 0.008103 0.001200 NO Predicted change in Energy=-5.852850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273352 0.687442 0.176377 2 6 0 -0.344519 1.410597 -0.549645 3 6 0 -0.320574 -1.416252 -0.550295 4 6 0 -1.266154 -0.709295 0.170390 5 1 0 -1.930312 1.206894 0.892274 6 1 0 0.037778 1.043021 -1.514273 7 1 0 -0.205938 -2.498164 -0.400241 8 1 0 -1.923920 -1.240476 0.876916 9 1 0 -0.258192 2.495156 -0.403177 10 1 0 0.053669 -1.044355 -1.516859 11 6 0 1.451124 -0.676335 0.360841 12 6 0 1.433428 0.706802 0.374799 13 1 0 1.233803 -1.242244 1.277841 14 1 0 2.062929 -1.208703 -0.382971 15 1 0 2.032672 1.270821 -0.355560 16 1 0 1.195675 1.246923 1.302273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383037 0.000000 3 C 2.421026 2.826950 0.000000 4 C 1.396768 2.421116 1.383219 0.000000 5 H 1.101787 2.152989 3.398993 2.152674 0.000000 6 H 2.168824 1.100805 2.665651 2.758431 3.113150 7 H 3.408804 3.914069 1.098267 2.156323 4.286200 8 H 2.151944 3.399672 2.153728 1.101811 2.447427 9 H 2.152734 1.097804 3.914671 3.407855 2.476650 10 H 2.761730 2.668491 1.101187 2.168181 3.848145 11 C 3.052325 2.899760 2.125221 2.724144 3.906800 12 C 2.714112 2.123916 2.905113 3.055300 3.439857 13 H 3.350035 3.587251 2.405920 2.785726 4.019772 14 H 3.878016 3.561506 2.398367 3.411512 4.838113 15 H 3.398983 2.389193 3.577157 3.883264 4.155288 16 H 2.770696 2.414247 3.580995 3.341939 3.153014 6 7 8 9 10 6 H 0.000000 7 H 3.720276 0.000000 8 H 3.844529 2.482815 0.000000 9 H 1.852250 4.993594 4.285818 0.000000 10 H 2.087437 1.851430 3.111186 3.723665 0.000000 11 C 2.910290 2.577627 3.460566 3.682912 2.369405 12 C 2.372651 3.682392 3.913541 2.581672 2.923808 13 H 3.801160 2.542862 3.183074 4.361195 3.040104 14 H 3.232854 2.609744 4.181303 4.371108 2.312972 15 H 2.318213 4.383904 4.845640 2.597945 3.259618 16 H 3.052087 4.346119 4.012476 2.565223 3.808102 11 12 13 14 15 11 C 0.000000 12 C 1.383320 0.000000 13 H 1.099259 2.157340 0.000000 14 H 1.100444 2.153984 1.856576 0.000000 15 H 2.154726 1.100288 3.101884 2.479860 0.000000 16 H 2.156495 1.099302 2.489579 3.101980 1.857295 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 1.247610 0.712357 -0.288614 2 6 0 0.369564 1.415066 0.516387 3 6 0 0.401533 -1.411689 0.507595 4 6 0 1.268502 -0.684255 -0.287704 5 1 0 1.831158 1.246540 -1.055460 6 1 0 0.077719 1.037632 1.508425 7 1 0 0.295959 -2.495319 0.363401 8 1 0 1.874375 -1.200498 -1.049543 9 1 0 0.249754 2.498026 0.382155 10 1 0 0.103288 -1.049644 1.503881 11 6 0 -1.455261 -0.705198 -0.247222 12 6 0 -1.466101 0.678045 -0.257018 13 1 0 -1.305314 -1.264473 -1.181620 14 1 0 -1.991205 -1.251459 0.543563 15 1 0 -2.012302 1.228233 0.523746 16 1 0 -1.318509 1.225010 -1.199096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794726 3.8382189 2.4468113 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 142.1160359034 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.000718 -0.000545 -0.024072 Ang= -2.76 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) = 0.111694834130 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.000755951 0.001920021 -0.001954362 2 6 -0.001417078 -0.001192877 0.001315978 3 6 -0.001148952 0.001258209 0.000411173 4 6 0.001590906 -0.002225068 -0.000767128 5 1 0.000177418 -0.000062678 0.000092074 6 1 0.000054751 0.000039205 0.000188589 7 1 -0.000405461 -0.000262148 0.000166411 8 1 0.000496479 -0.000044510 0.000333040 9 1 0.000290739 0.000588812 0.000195565 10 1 0.000135133 0.000016916 0.000378487 11 6 0.000511395 0.001373967 0.000009204 12 6 0.000288871 -0.001530292 -0.000277242 13 1 -0.000458624 0.000205326 0.000101277 14 1 -0.000335524 -0.000027576 -0.000089993 15 1 -0.000058775 0.000020025 -0.000035664 16 1 -0.000477231 -0.000077333 -0.000067409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225068 RMS 0.000803605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223523 RMS 0.000521489 Search for a saddle point. Step number 30 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17844 -0.00127 0.01185 0.01545 0.01898 Eigenvalues --- 0.02013 0.02344 0.02879 0.03106 0.04040 Eigenvalues --- 0.05363 0.07077 0.07786 0.08031 0.08277 Eigenvalues --- 0.09304 0.09535 0.09849 0.10083 0.10527 Eigenvalues --- 0.11236 0.11652 0.12058 0.12601 0.15309 Eigenvalues --- 0.16585 0.22433 0.28862 0.35039 0.36000 Eigenvalues --- 0.37702 0.38415 0.40138 0.40144 0.40724 Eigenvalues --- 0.41056 0.44406 0.51124 0.58682 0.61137 Eigenvalues --- 0.81203 0.85236 Eigenvectors required to have negative eigenvalues: D19 D18 D22 A21 D23 1 0.29441 0.28488 -0.28378 0.27347 -0.24530 R10 R11 D16 D25 A22 1 0.24128 0.23860 -0.21004 0.20380 0.18729 RFO step: Lambda0=2.348253194D-06 Lambda=-1.26975976D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.05045002 RMS(Int)= 0.00196143 Iteration 2 RMS(Cart)= 0.00286090 RMS(Int)= 0.00069141 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00069140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 -0.00192 0.00000 -0.01479 -0.01434 2.59923 R2 2.63951 0.00120 0.00000 0.00519 0.00571 2.64522 R3 2.08208 -0.00008 0.00000 -0.00092 -0.00092 2.08116 R4 2.08022 -0.00016 0.00000 0.00205 0.00205 2.08227 R5 2.07455 0.00048 0.00000 0.00540 0.00591 2.08046 R6 2.61391 -0.00222 0.00000 -0.02593 -0.02584 2.58807 R7 2.07542 0.00014 0.00000 0.00825 0.00876 2.08418 R8 2.08094 -0.00028 0.00000 -0.00018 -0.00018 2.08076 R9 2.08212 -0.00006 0.00000 -0.00013 -0.00013 2.08199 R10 4.80531 -0.00021 0.00000 0.17936 0.17910 4.98441 R11 4.84757 -0.00026 0.00000 0.19112 0.19088 5.03845 R12 2.61410 -0.00149 0.00000 -0.00018 -0.00070 2.61339 R13 2.07730 0.00008 0.00000 0.00211 0.00173 2.07903 R14 2.07954 -0.00011 0.00000 -0.00464 -0.00464 2.07490 R15 2.07924 0.00000 0.00000 -0.00213 -0.00213 2.07711 R16 2.07738 0.00027 0.00000 0.00497 0.00486 2.08224 A1 2.11432 0.00044 0.00000 0.00744 0.00810 2.12242 A2 2.08865 -0.00023 0.00000 0.00076 0.00040 2.08905 A3 2.06839 -0.00025 0.00000 -0.00667 -0.00703 2.06136 A4 2.11607 -0.00006 0.00000 -0.01137 -0.01269 2.10337 A5 2.09363 0.00027 0.00000 0.00298 0.00154 2.09517 A6 2.00368 -0.00012 0.00000 -0.02614 -0.02747 1.97621 A7 2.09862 -0.00061 0.00000 0.02449 0.02510 2.12371 A8 2.11419 0.00040 0.00000 0.00498 0.00458 2.11877 A9 2.00110 0.00022 0.00000 -0.02160 -0.02200 1.97910 A10 2.11395 0.00051 0.00000 0.01129 0.01085 2.12480 A11 2.06720 -0.00010 0.00000 -0.00040 -0.00129 2.06590 A12 2.08956 -0.00041 0.00000 -0.00047 -0.00134 2.08822 A13 1.22677 -0.00055 0.00000 -0.03986 -0.04048 1.18629 A14 1.21594 -0.00061 0.00000 -0.07025 -0.07083 1.14511 A15 2.09878 -0.00050 0.00000 -0.04717 -0.04687 2.05191 A16 2.09168 0.00029 0.00000 0.01949 0.01965 2.11132 A17 2.00944 0.00025 0.00000 0.02231 0.02223 2.03167 A18 2.09310 0.00025 0.00000 0.01080 0.01070 2.10380 A19 2.09734 -0.00056 0.00000 -0.04097 -0.04056 2.05677 A20 2.01082 0.00028 0.00000 0.01709 0.01643 2.02725 A21 1.38543 0.00003 0.00000 -0.06836 -0.07082 1.31461 A22 1.37019 0.00062 0.00000 -0.03192 -0.03316 1.33703 D1 0.59096 0.00011 0.00000 -0.00819 -0.00827 0.58269 D2 -2.96367 0.00034 0.00000 -0.11165 -0.11133 -3.07500 D3 -2.71774 -0.00024 0.00000 0.00191 0.00172 -2.71602 D4 0.01082 -0.00001 0.00000 -0.10155 -0.10134 -0.09052 D5 0.01251 -0.00025 0.00000 -0.00175 -0.00191 0.01060 D6 2.98451 -0.00035 0.00000 0.06837 0.06820 3.05270 D7 -2.96387 0.00009 0.00000 -0.01240 -0.01241 -2.97628 D8 0.00813 -0.00001 0.00000 0.05772 0.05769 0.06582 D9 1.51007 -0.00010 0.00000 0.07426 0.07355 1.58363 D10 -2.01922 0.00012 0.00000 -0.02003 -0.01973 -2.03894 D11 2.94090 0.00023 0.00000 0.00164 0.00130 2.94220 D12 -0.02896 0.00029 0.00000 -0.06939 -0.06971 -0.09866 D13 -0.61282 0.00031 0.00000 0.01907 0.01909 -0.59373 D14 2.70051 0.00037 0.00000 -0.05196 -0.05192 2.64859 D15 -1.52241 0.00041 0.00000 0.04649 0.04634 -1.47608 D16 2.00601 0.00028 0.00000 0.02498 0.02490 2.03091 D17 -0.77251 0.00019 0.00000 -0.06485 -0.06338 -0.83589 D18 0.78472 -0.00008 0.00000 -0.03871 -0.03791 0.74681 D19 2.69112 0.00005 0.00000 0.02466 0.02569 2.71681 D20 -0.00659 0.00007 0.00000 0.05392 0.05437 0.04778 D21 -0.00278 -0.00012 0.00000 0.03264 0.03271 0.02994 D22 -2.70049 -0.00010 0.00000 0.06191 0.06139 -2.63910 D23 2.33273 0.00010 0.00000 0.05297 0.05152 2.38425 D24 -1.23652 0.00029 0.00000 0.04571 0.04523 -1.19129 D25 -2.33659 -0.00013 0.00000 0.00948 0.01107 -2.32552 D26 1.22897 -0.00011 0.00000 0.03808 0.03908 1.26805 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.161085 0.001800 NO RMS Displacement 0.051675 0.001200 NO Predicted change in Energy=-1.289624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245356 0.679379 0.197221 2 6 0 -0.332788 1.419546 -0.517788 3 6 0 -0.319813 -1.421178 -0.566480 4 6 0 -1.240138 -0.720061 0.166386 5 1 0 -1.903781 1.179877 0.924438 6 1 0 0.039461 1.060413 -1.490731 7 1 0 -0.194513 -2.510650 -0.449262 8 1 0 -1.938919 -1.260763 0.824553 9 1 0 -0.319876 2.516570 -0.426024 10 1 0 0.062286 -1.037818 -1.525353 11 6 0 1.424730 -0.669890 0.379333 12 6 0 1.441745 0.712673 0.351484 13 1 0 1.194260 -1.157002 1.338496 14 1 0 2.014602 -1.256750 -0.337063 15 1 0 2.026578 1.248820 -0.409218 16 1 0 1.269638 1.248667 1.298696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375451 0.000000 3 C 2.419135 2.841171 0.000000 4 C 1.399789 2.422662 1.369547 0.000000 5 H 1.101301 2.146037 3.390764 2.150541 0.000000 6 H 2.155255 1.101891 2.672380 2.748363 3.102177 7 H 3.420307 3.933224 1.102900 2.162999 4.292859 8 H 2.153770 3.400822 2.140610 1.101743 2.442935 9 H 2.149469 1.100931 3.940252 3.416667 2.473712 10 H 2.761514 2.685127 1.101092 2.158533 3.845136 11 C 2.997174 2.873924 2.121891 2.673833 3.846786 12 C 2.691732 2.098635 2.915315 3.046225 3.426237 13 H 3.259836 3.523672 2.447680 2.736979 3.902602 14 H 3.829019 3.564472 2.351417 3.336890 4.783541 15 H 3.376031 2.368025 3.557973 3.857362 4.151038 16 H 2.804020 2.428288 3.623990 3.384817 3.196152 6 7 8 9 10 6 H 0.000000 7 H 3.727183 0.000000 8 H 3.829149 2.495551 0.000000 9 H 1.839325 5.028837 4.295752 0.000000 10 H 2.098640 1.842052 3.094606 3.740086 0.000000 11 C 2.900010 2.587840 3.444051 3.720992 2.370538 12 C 2.341171 3.702479 3.942985 2.638536 2.913699 13 H 3.775581 2.637638 3.176746 4.347559 3.081753 14 H 3.255976 2.542646 4.120643 4.437978 2.295976 15 H 2.270198 4.366745 4.852357 2.667081 3.214484 16 H 3.054452 4.396767 4.100840 2.666232 3.828964 11 12 13 14 15 11 C 0.000000 12 C 1.382948 0.000000 13 H 1.100176 2.128644 0.000000 14 H 1.097987 2.163536 1.868264 0.000000 15 H 2.159973 1.099160 3.087918 2.506637 0.000000 16 H 2.133107 1.101872 2.407178 3.083471 1.868136 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 1.095583 0.891473 -0.301223 2 6 0 0.131518 1.459793 0.498438 3 6 0 0.628680 -1.337493 0.514820 4 6 0 1.342248 -0.486333 -0.286432 5 1 0 1.588641 1.498545 -1.076607 6 1 0 -0.084834 1.043809 1.495590 7 1 0 0.689598 -2.432292 0.396103 8 1 0 2.066200 -0.896295 -1.008694 9 1 0 -0.084386 2.536564 0.420974 10 1 0 0.269287 -1.024705 1.507495 11 6 0 -1.297252 -0.913050 -0.268157 12 6 0 -1.557604 0.444412 -0.222767 13 1 0 -1.068041 -1.354968 -1.249258 14 1 0 -1.708686 -1.592915 0.489524 15 1 0 -2.160140 0.870612 0.591761 16 1 0 -1.566671 0.998828 -1.174956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3629185 3.9082780 2.4699951 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 142.3673171353 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996820 -0.001735 -0.001936 -0.079638 Ang= -9.14 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) = 0.113349621876 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 -0.006993924 -0.005998052 0.004217258 2 6 0.002007561 0.003949110 -0.007927420 3 6 0.012535293 -0.007029548 -0.006728643 4 6 -0.013422315 0.006933424 0.004635382 5 1 -0.000500449 0.000184469 0.000426975 6 1 0.000540808 -0.000443029 -0.000878447 7 1 -0.002187132 0.002544572 0.001251296 8 1 0.001681504 0.000211849 0.003044191 9 1 0.003670612 -0.001464126 0.003816319 10 1 0.000563355 0.001027452 -0.000389206 11 6 0.001169637 -0.001808035 0.000872587 12 6 -0.000143794 0.002587583 0.001112642 13 1 -0.000361485 -0.003388261 -0.001514798 14 1 0.001429935 -0.000178460 0.000091801 15 1 0.001043814 0.000325492 0.000508593 16 1 -0.001033421 0.002545558 -0.002538532 ------------------------------------------------------------------- Cartesian Forces: Max 0.013422315 RMS 0.004056561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014291267 RMS 0.002783745 Search for a saddle point. Step number 31 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17736 0.00790 0.01413 0.01538 0.01920 Eigenvalues --- 0.02112 0.02317 0.02961 0.03170 0.04022 Eigenvalues --- 0.05319 0.07068 0.07773 0.08073 0.08214 Eigenvalues --- 0.09207 0.09498 0.09823 0.10106 0.10464 Eigenvalues --- 0.11232 0.11563 0.12071 0.12539 0.15333 Eigenvalues --- 0.16788 0.22986 0.28846 0.35099 0.36000 Eigenvalues --- 0.37721 0.38399 0.40125 0.40147 0.40722 Eigenvalues --- 0.41075 0.44462 0.51985 0.58907 0.61048 Eigenvalues --- 0.81206 0.85351 Eigenvectors required to have negative eigenvalues: D19 D22 A21 D18 D23 1 0.28926 -0.28359 0.28175 0.27998 -0.24213 R11 R10 D16 D25 D17 1 0.24193 0.24114 -0.20987 0.19831 -0.19821 RFO step: Lambda0=7.239413979D-07 Lambda=-3.00425129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04452602 RMS(Int)= 0.00149792 Iteration 2 RMS(Cart)= 0.00194305 RMS(Int)= 0.00050108 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00050108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59923 0.00938 0.00000 0.01146 0.01175 2.61098 R2 2.64522 -0.00239 0.00000 -0.00486 -0.00452 2.64070 R3 2.08116 0.00066 0.00000 0.00098 0.00098 2.08214 R4 2.08227 0.00110 0.00000 -0.00124 -0.00124 2.08103 R5 2.08046 0.00025 0.00000 -0.00430 -0.00397 2.07649 R6 2.58807 0.01429 0.00000 0.02392 0.02399 2.61205 R7 2.08418 -0.00125 0.00000 -0.00762 -0.00728 2.07690 R8 2.08076 0.00089 0.00000 -0.00023 -0.00023 2.08053 R9 2.08199 0.00065 0.00000 0.00011 0.00011 2.08210 R10 4.98441 -0.00045 0.00000 -0.14393 -0.14408 4.84033 R11 5.03845 -0.00071 0.00000 -0.15490 -0.15509 4.88336 R12 2.61339 0.00405 0.00000 0.00120 0.00086 2.61425 R13 2.07903 0.00065 0.00000 -0.00090 -0.00118 2.07786 R14 2.07490 0.00080 0.00000 0.00388 0.00388 2.07877 R15 2.07711 0.00036 0.00000 0.00187 0.00187 2.07898 R16 2.08224 -0.00077 0.00000 -0.00396 -0.00403 2.07821 A1 2.12242 -0.00302 0.00000 -0.00847 -0.00807 2.11434 A2 2.08905 0.00165 0.00000 0.00082 0.00053 2.08958 A3 2.06136 0.00117 0.00000 0.00503 0.00473 2.06609 A4 2.10337 0.00033 0.00000 0.01140 0.01040 2.11377 A5 2.09517 -0.00023 0.00000 0.00435 0.00319 2.09836 A6 1.97621 0.00071 0.00000 0.02147 0.02046 1.99668 A7 2.12371 -0.00174 0.00000 -0.02748 -0.02718 2.09653 A8 2.11877 0.00016 0.00000 -0.00240 -0.00272 2.11605 A9 1.97910 0.00122 0.00000 0.02097 0.02066 1.99976 A10 2.12480 -0.00341 0.00000 -0.01027 -0.01063 2.11417 A11 2.06590 0.00114 0.00000 0.00298 0.00224 2.06815 A12 2.08822 0.00208 0.00000 0.00182 0.00113 2.08935 A13 1.18629 0.00312 0.00000 0.02841 0.02796 1.21425 A14 1.14511 0.00450 0.00000 0.05989 0.05922 1.20433 A15 2.05191 0.00310 0.00000 0.03732 0.03755 2.08946 A16 2.11132 -0.00086 0.00000 -0.01551 -0.01545 2.09588 A17 2.03167 -0.00179 0.00000 -0.01728 -0.01734 2.01433 A18 2.10380 -0.00097 0.00000 -0.00863 -0.00867 2.09513 A19 2.05677 0.00353 0.00000 0.03331 0.03362 2.09040 A20 2.02725 -0.00221 0.00000 -0.01440 -0.01483 2.01242 A21 1.31461 0.00254 0.00000 0.06097 0.05919 1.37381 A22 1.33703 0.00188 0.00000 0.02831 0.02744 1.36447 D1 0.58269 0.00093 0.00000 0.01036 0.01031 0.59299 D2 -3.07500 0.00293 0.00000 0.09879 0.09906 -2.97594 D3 -2.71602 -0.00047 0.00000 -0.00897 -0.00911 -2.72513 D4 -0.09052 0.00152 0.00000 0.07946 0.07964 -0.01088 D5 0.01060 0.00028 0.00000 -0.00580 -0.00594 0.00466 D6 3.05270 -0.00183 0.00000 -0.06929 -0.06944 2.98326 D7 -2.97628 0.00162 0.00000 0.01357 0.01357 -2.96271 D8 0.06582 -0.00050 0.00000 -0.04992 -0.04993 0.01589 D9 1.58363 -0.00111 0.00000 -0.06182 -0.06234 1.52128 D10 -2.03894 0.00067 0.00000 0.01821 0.01838 -2.02056 D11 2.94220 0.00021 0.00000 0.01357 0.01331 2.95551 D12 -0.09866 0.00241 0.00000 0.07781 0.07753 -0.02114 D13 -0.59373 -0.00064 0.00000 -0.00923 -0.00921 -0.60293 D14 2.64859 0.00156 0.00000 0.05500 0.05501 2.70361 D15 -1.47608 -0.00092 0.00000 -0.03856 -0.03875 -1.51483 D16 2.03091 0.00003 0.00000 -0.01356 -0.01363 2.01727 D17 -0.83589 -0.00095 0.00000 0.05195 0.05288 -0.78301 D18 0.74681 0.00320 0.00000 0.03528 0.03584 0.78265 D19 2.71681 0.00031 0.00000 -0.02151 -0.02077 2.69604 D20 0.04778 0.00004 0.00000 -0.04183 -0.04147 0.00631 D21 0.02994 -0.00036 0.00000 -0.02851 -0.02843 0.00150 D22 -2.63910 -0.00064 0.00000 -0.04883 -0.04914 -2.68823 D23 2.38425 -0.00360 0.00000 -0.04547 -0.04638 2.33787 D24 -1.19129 -0.00279 0.00000 -0.03918 -0.03942 -1.23072 D25 -2.32552 0.00183 0.00000 -0.01226 -0.01113 -2.33665 D26 1.26805 0.00132 0.00000 -0.03252 -0.03176 1.23629 Item Value Threshold Converged? Maximum Force 0.014291 0.000450 NO RMS Force 0.002784 0.000300 NO Maximum Displacement 0.135264 0.001800 NO RMS Displacement 0.043955 0.001200 NO Predicted change in Energy=-1.670870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272038 0.686555 0.177400 2 6 0 -0.345635 1.412210 -0.546627 3 6 0 -0.317619 -1.414270 -0.554896 4 6 0 -1.260098 -0.710780 0.171342 5 1 0 -1.926059 1.201541 0.899238 6 1 0 0.036468 1.044721 -1.511856 7 1 0 -0.209479 -2.498838 -0.413735 8 1 0 -1.915752 -1.245134 0.877417 9 1 0 -0.267212 2.499914 -0.411784 10 1 0 0.057050 -1.038423 -1.519519 11 6 0 1.446492 -0.676834 0.364325 12 6 0 1.433818 0.706493 0.371191 13 1 0 1.222072 -1.228580 1.288571 14 1 0 2.057163 -1.219042 -0.372680 15 1 0 2.033607 1.266434 -0.361643 16 1 0 1.205335 1.245867 1.301946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381671 0.000000 3 C 2.420876 2.826631 0.000000 4 C 1.397399 2.420498 1.382239 0.000000 5 H 1.101818 2.152359 3.397654 2.151815 0.000000 6 H 2.166577 1.101234 2.662289 2.756087 3.112792 7 H 3.409575 3.915674 1.099049 2.154824 4.285248 8 H 2.153094 3.399213 2.152710 1.101799 2.446794 9 H 2.155245 1.098832 3.917124 3.410925 2.481194 10 H 2.760717 2.667260 1.100970 2.168234 3.847147 11 C 3.046995 2.899252 2.121525 2.713673 3.897246 12 C 2.712859 2.122941 2.902208 3.050538 3.436957 13 H 3.335120 3.577629 2.409046 2.770828 3.995972 14 H 3.875237 3.567517 2.389750 3.399780 4.831464 15 H 3.399134 2.390870 3.570964 3.878393 4.156078 16 H 2.777555 2.418760 3.583794 3.344412 3.157494 6 7 8 9 10 6 H 0.000000 7 H 3.717952 0.000000 8 H 3.842294 2.479964 0.000000 9 H 1.849315 4.999086 4.290117 0.000000 10 H 2.083260 1.851110 3.111267 3.721834 0.000000 11 C 2.910665 2.582115 3.448321 3.691999 2.368578 12 C 2.369145 3.686554 3.909569 2.592857 2.918048 13 H 3.796833 2.561394 3.164690 4.360142 3.046113 14 H 3.241226 2.603311 4.165030 4.385758 2.312641 15 H 2.315321 4.383083 4.841557 2.611083 3.249587 16 H 3.053553 4.355235 4.015781 2.584163 3.807519 11 12 13 14 15 11 C 0.000000 12 C 1.383403 0.000000 13 H 1.099554 2.151959 0.000000 14 H 1.100038 2.156291 1.859361 0.000000 15 H 2.155928 1.100148 3.099498 2.485612 0.000000 16 H 2.152689 1.099741 2.474539 3.099315 1.858489 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 1.247891 0.709193 -0.290166 2 6 0 0.373862 1.415860 0.513394 3 6 0 0.397220 -1.410674 0.511807 4 6 0 1.261510 -0.688139 -0.289151 5 1 0 1.828570 1.237996 -1.062942 6 1 0 0.082208 1.038799 1.506107 7 1 0 0.296840 -2.496634 0.375701 8 1 0 1.863933 -1.208513 -1.050897 9 1 0 0.264767 2.502327 0.390436 10 1 0 0.099622 -1.044388 1.506495 11 6 0 -1.451846 -0.702901 -0.250347 12 6 0 -1.464552 0.680442 -0.252291 13 1 0 -1.297331 -1.247902 -1.192747 14 1 0 -1.987558 -1.258174 0.533724 15 1 0 -2.009496 1.227339 0.531459 16 1 0 -1.326063 1.226467 -1.196806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765465 3.8489828 2.4521721 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 142.1579801101 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996738 0.001945 0.001605 0.080669 Ang= 9.26 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) = 0.111704803102 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213559 0.000592834 0.000033924 2 6 -0.000401502 -0.000017180 -0.000584440 3 6 -0.000491531 0.000116174 0.000169477 4 6 0.000111273 -0.000948673 -0.000820013 5 1 -0.000067289 0.000083941 -0.000139231 6 1 0.000081117 -0.000011913 0.000147015 7 1 -0.000036917 0.000209746 0.000293070 8 1 0.000491411 0.000070784 0.000396655 9 1 0.000483332 -0.000254383 0.000940183 10 1 0.000090036 0.000074305 0.000173430 11 6 0.000170382 0.000958952 0.000234975 12 6 0.000431445 -0.000788841 -0.000030686 13 1 -0.000195816 -0.000429948 -0.000221663 14 1 -0.000069932 -0.000007918 -0.000020015 15 1 -0.000116934 0.000023378 -0.000035826 16 1 -0.000692636 0.000328740 -0.000536854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958952 RMS 0.000397194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737287 RMS 0.000228687 Search for a saddle point. Step number 32 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17587 0.00758 0.01395 0.01517 0.01965 Eigenvalues --- 0.02146 0.02396 0.02864 0.03258 0.03994 Eigenvalues --- 0.05245 0.07233 0.07895 0.08110 0.08271 Eigenvalues --- 0.09311 0.09515 0.09879 0.10086 0.10553 Eigenvalues --- 0.11260 0.11628 0.12145 0.12585 0.15385 Eigenvalues --- 0.16866 0.23259 0.28902 0.35096 0.36011 Eigenvalues --- 0.37721 0.38425 0.40137 0.40154 0.40724 Eigenvalues --- 0.41093 0.44642 0.52719 0.59223 0.61187 Eigenvalues --- 0.81152 0.85595 Eigenvectors required to have negative eigenvalues: D19 D22 D18 A21 D23 1 0.29887 -0.29375 0.28418 0.27361 -0.23933 R10 R11 D25 D16 D17 1 0.23306 0.23069 0.20695 -0.20375 -0.19174 RFO step: Lambda0=1.365125186D-06 Lambda=-1.40387452D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01503119 RMS(Int)= 0.00015146 Iteration 2 RMS(Cart)= 0.00017913 RMS(Int)= 0.00003701 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 -0.00023 0.00000 -0.00179 -0.00177 2.60921 R2 2.64070 0.00060 0.00000 0.00110 0.00111 2.64181 R3 2.08214 -0.00001 0.00000 0.00018 0.00018 2.08231 R4 2.08103 -0.00010 0.00000 -0.00128 -0.00128 2.07975 R5 2.07649 0.00002 0.00000 -0.00064 -0.00063 2.07586 R6 2.61205 -0.00074 0.00000 -0.00529 -0.00530 2.60676 R7 2.07690 -0.00009 0.00000 -0.00004 -0.00003 2.07688 R8 2.08053 -0.00010 0.00000 0.00016 0.00016 2.08070 R9 2.08210 -0.00007 0.00000 0.00036 0.00036 2.08246 R10 4.84033 -0.00024 0.00000 -0.06668 -0.06670 4.77363 R11 4.88336 -0.00059 0.00000 -0.07020 -0.07019 4.81317 R12 2.61425 -0.00064 0.00000 -0.00219 -0.00220 2.61205 R13 2.07786 0.00015 0.00000 -0.00091 -0.00093 2.07693 R14 2.07877 -0.00002 0.00000 0.00079 0.00079 2.07956 R15 2.07898 -0.00003 0.00000 -0.00010 -0.00010 2.07888 R16 2.07821 0.00002 0.00000 -0.00161 -0.00161 2.07660 A1 2.11434 0.00015 0.00000 0.00296 0.00301 2.11736 A2 2.08958 -0.00018 0.00000 -0.00264 -0.00267 2.08691 A3 2.06609 0.00001 0.00000 -0.00023 -0.00026 2.06582 A4 2.11377 0.00017 0.00000 0.00569 0.00562 2.11939 A5 2.09836 -0.00022 0.00000 -0.00487 -0.00500 2.09336 A6 1.99668 0.00016 0.00000 0.00821 0.00815 2.00483 A7 2.09653 -0.00007 0.00000 0.00170 0.00170 2.09823 A8 2.11605 0.00004 0.00000 -0.00056 -0.00055 2.11550 A9 1.99976 0.00007 0.00000 -0.00013 -0.00013 1.99963 A10 2.11417 0.00019 0.00000 0.00437 0.00432 2.11850 A11 2.06815 -0.00011 0.00000 -0.00568 -0.00576 2.06238 A12 2.08935 -0.00013 0.00000 -0.00193 -0.00202 2.08733 A13 1.21425 0.00005 0.00000 0.01391 0.01386 1.22811 A14 1.20433 -0.00001 0.00000 0.01355 0.01359 1.21792 A15 2.08946 0.00018 0.00000 0.00993 0.00995 2.09941 A16 2.09588 -0.00001 0.00000 -0.00522 -0.00522 2.09066 A17 2.01433 -0.00011 0.00000 -0.00563 -0.00565 2.00869 A18 2.09513 0.00010 0.00000 -0.00028 -0.00033 2.09480 A19 2.09040 -0.00012 0.00000 0.00262 0.00263 2.09302 A20 2.01242 0.00008 0.00000 0.00329 0.00325 2.01567 A21 1.37381 0.00035 0.00000 0.01684 0.01679 1.39059 A22 1.36447 0.00047 0.00000 0.01425 0.01420 1.37867 D1 0.59299 -0.00001 0.00000 0.00305 0.00306 0.59605 D2 -2.97594 0.00036 0.00000 0.02969 0.02968 -2.94626 D3 -2.72513 -0.00013 0.00000 0.00357 0.00359 -2.72154 D4 -0.01088 0.00024 0.00000 0.03021 0.03021 0.01933 D5 0.00466 -0.00007 0.00000 0.00142 0.00143 0.00610 D6 2.98326 -0.00038 0.00000 -0.02152 -0.02148 2.96178 D7 -2.96271 0.00006 0.00000 0.00115 0.00115 -2.96156 D8 0.01589 -0.00024 0.00000 -0.02178 -0.02176 -0.00588 D9 1.52128 -0.00030 0.00000 -0.02145 -0.02140 1.49988 D10 -2.02056 0.00006 0.00000 0.00317 0.00322 -2.01734 D11 2.95551 -0.00010 0.00000 -0.01570 -0.01572 2.93979 D12 -0.02114 0.00021 0.00000 0.00784 0.00785 -0.01328 D13 -0.60293 0.00001 0.00000 -0.01287 -0.01287 -0.61581 D14 2.70361 0.00032 0.00000 0.01067 0.01070 2.71431 D15 -1.51483 0.00013 0.00000 -0.00269 -0.00263 -1.51746 D16 2.01727 0.00003 0.00000 -0.00520 -0.00517 2.01210 D17 -0.78301 0.00013 0.00000 0.01343 0.01343 -0.76957 D18 0.78265 -0.00013 0.00000 0.00596 0.00603 0.78868 D19 2.69604 0.00008 0.00000 -0.00624 -0.00624 2.68980 D20 0.00631 -0.00009 0.00000 -0.02118 -0.02119 -0.01488 D21 0.00150 -0.00004 0.00000 -0.00251 -0.00252 -0.00101 D22 -2.68823 -0.00021 0.00000 -0.01745 -0.01747 -2.70570 D23 2.33787 -0.00023 0.00000 -0.00498 -0.00502 2.33285 D24 -1.23072 -0.00010 0.00000 -0.00868 -0.00871 -1.23943 D25 -2.33665 0.00002 0.00000 -0.00090 -0.00089 -2.33754 D26 1.23629 -0.00015 0.00000 -0.01428 -0.01430 1.22198 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.054646 0.001800 NO RMS Displacement 0.014981 0.001200 NO Predicted change in Energy=-7.066244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270691 0.689284 0.170412 2 6 0 -0.344129 1.415872 -0.550686 3 6 0 -0.317893 -1.417952 -0.548830 4 6 0 -1.259159 -0.708653 0.167940 5 1 0 -1.927192 1.206086 0.888833 6 1 0 0.042961 1.055147 -1.515709 7 1 0 -0.203032 -2.499677 -0.392122 8 1 0 -1.904068 -1.235433 0.889723 9 1 0 -0.253316 2.499095 -0.392329 10 1 0 0.053450 -1.053966 -1.519368 11 6 0 1.444379 -0.677948 0.357032 12 6 0 1.426237 0.704099 0.371257 13 1 0 1.223570 -1.244648 1.272474 14 1 0 2.062016 -1.208964 -0.382935 15 1 0 2.028563 1.269993 -0.354812 16 1 0 1.176418 1.239497 1.297811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380735 0.000000 3 C 2.421896 2.833946 0.000000 4 C 1.397987 2.422253 1.379437 0.000000 5 H 1.101911 2.149957 3.397396 2.152251 0.000000 6 H 2.168534 1.100559 2.679793 2.764268 3.112252 7 H 3.409664 3.921297 1.099035 2.153332 4.283253 8 H 2.150143 3.396705 2.149117 1.101988 2.441629 9 H 2.151080 1.098498 3.920704 3.408118 2.472875 10 H 2.765435 2.682632 1.101056 2.165454 3.851002 11 C 3.045613 2.899447 2.115135 2.710317 3.898704 12 C 2.704437 2.119150 2.896835 3.041144 3.430068 13 H 3.343048 3.586078 2.392340 2.769698 4.010060 14 H 3.875110 3.564750 2.394820 3.403524 4.833596 15 H 3.390893 2.385228 3.573311 3.872651 4.147136 16 H 2.749928 2.400023 3.564419 3.317218 3.130619 6 7 8 9 10 6 H 0.000000 7 H 3.736272 0.000000 8 H 3.850167 2.476886 0.000000 9 H 1.853307 4.999025 4.279643 0.000000 10 H 2.109142 1.851093 3.109426 3.740129 0.000000 11 C 2.911142 2.567858 3.436081 3.679309 2.365788 12 C 2.365867 3.674432 3.888641 2.574097 2.924005 13 H 3.802217 2.526098 3.150985 4.355270 3.033138 14 H 3.238203 2.607004 4.165356 4.371562 2.312973 15 H 2.310077 4.380847 4.826139 2.592117 3.264667 16 H 3.038849 4.328993 3.972557 2.547018 3.802306 11 12 13 14 15 11 C 0.000000 12 C 1.382240 0.000000 13 H 1.099063 2.156590 0.000000 14 H 1.100457 2.152402 1.855976 0.000000 15 H 2.154639 1.100094 3.101531 2.479343 0.000000 16 H 2.152548 1.098892 2.484721 3.099057 1.859635 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 1.266645 0.675147 -0.283955 2 6 0 0.411652 1.408965 0.514122 3 6 0 0.354674 -1.424400 0.507115 4 6 0 1.240227 -0.722591 -0.284153 5 1 0 1.866229 1.187487 -1.053510 6 1 0 0.102861 1.048983 1.507244 7 1 0 0.215388 -2.504296 0.357774 8 1 0 1.816680 -1.253634 -1.058797 9 1 0 0.319628 2.493634 0.366743 10 1 0 0.069882 -1.059901 1.506295 11 6 0 -1.469158 -0.662648 -0.245989 12 6 0 -1.437310 0.719172 -0.258096 13 1 0 -1.331942 -1.228449 -1.178180 14 1 0 -2.028365 -1.189687 0.541744 15 1 0 -1.970549 1.288861 0.517351 16 1 0 -1.260186 1.255132 -1.200931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725323 3.8707262 2.4553563 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 142.2410898911 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.000455 0.000971 0.014176 Ang= 1.63 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) = 0.111692020128 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091460 -0.000635071 -0.000337005 2 6 0.000621964 -0.000050049 -0.000079321 3 6 0.001760277 -0.001049903 -0.002280725 4 6 -0.001539617 0.001378356 0.002262608 5 1 -0.000027164 -0.000095687 0.000092914 6 1 -0.000303258 -0.000045396 -0.000190122 7 1 -0.000437591 -0.000051745 0.000017360 8 1 -0.000194535 -0.000121694 -0.000013204 9 1 -0.000087585 0.000365914 -0.000280282 10 1 0.000044908 0.000163734 -0.000003376 11 6 0.000950066 -0.000560978 -0.000328000 12 6 0.000078556 0.000140543 0.000092107 13 1 -0.000107281 0.000173474 0.000594489 14 1 -0.000144690 -0.000141415 -0.000139900 15 1 0.000233599 0.000070113 0.000161355 16 1 0.000243810 0.000459804 0.000431100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280725 RMS 0.000705604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002604210 RMS 0.000500927 Search for a saddle point. Step number 33 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16787 0.00492 0.01307 0.01476 0.01991 Eigenvalues --- 0.02208 0.02411 0.02638 0.02863 0.03625 Eigenvalues --- 0.05122 0.07510 0.07932 0.08113 0.08380 Eigenvalues --- 0.09357 0.09537 0.09914 0.10114 0.10932 Eigenvalues --- 0.11269 0.11625 0.12452 0.12997 0.15545 Eigenvalues --- 0.16731 0.24285 0.29010 0.35081 0.36021 Eigenvalues --- 0.37727 0.38451 0.40154 0.40172 0.40726 Eigenvalues --- 0.41117 0.44713 0.53691 0.59934 0.61327 Eigenvalues --- 0.81054 0.85607 Eigenvectors required to have negative eigenvalues: D19 D22 D18 A21 D23 1 0.30714 -0.30605 0.27924 0.26281 -0.22597 R11 R10 D25 D17 A22 1 0.21683 0.21542 0.21501 -0.20602 0.19343 RFO step: Lambda0=5.706439822D-07 Lambda=-8.66991759D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01066095 RMS(Int)= 0.00007197 Iteration 2 RMS(Cart)= 0.00008534 RMS(Int)= 0.00002002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60921 0.00089 0.00000 0.00156 0.00155 2.61076 R2 2.64181 -0.00049 0.00000 -0.00188 -0.00188 2.63993 R3 2.08231 0.00003 0.00000 -0.00008 -0.00008 2.08223 R4 2.07975 0.00007 0.00000 0.00046 0.00046 2.08022 R5 2.07586 0.00039 0.00000 0.00004 0.00005 2.07591 R6 2.60676 0.00260 0.00000 0.00662 0.00663 2.61338 R7 2.07688 -0.00004 0.00000 -0.00122 -0.00121 2.07566 R8 2.08070 0.00007 0.00000 -0.00065 -0.00065 2.08005 R9 2.08246 0.00016 0.00000 -0.00030 -0.00030 2.08216 R10 4.77363 0.00069 0.00000 -0.00087 -0.00088 4.77275 R11 4.81317 0.00065 0.00000 0.00153 0.00154 4.81470 R12 2.61205 0.00071 0.00000 0.00179 0.00178 2.61384 R13 2.07693 0.00022 0.00000 0.00039 0.00040 2.07732 R14 2.07956 0.00008 0.00000 -0.00039 -0.00039 2.07917 R15 2.07888 0.00006 0.00000 0.00031 0.00031 2.07919 R16 2.07660 0.00044 0.00000 0.00204 0.00203 2.07863 A1 2.11736 -0.00058 0.00000 -0.00297 -0.00297 2.11439 A2 2.08691 0.00042 0.00000 0.00229 0.00228 2.08919 A3 2.06582 0.00013 0.00000 -0.00015 -0.00016 2.06567 A4 2.11939 -0.00035 0.00000 -0.00483 -0.00486 2.11453 A5 2.09336 0.00021 0.00000 0.00204 0.00203 2.09539 A6 2.00483 0.00006 0.00000 -0.00182 -0.00185 2.00298 A7 2.09823 -0.00059 0.00000 -0.00246 -0.00250 2.09573 A8 2.11550 0.00019 0.00000 0.00037 0.00036 2.11586 A9 1.99963 0.00041 0.00000 0.00624 0.00624 2.00587 A10 2.11850 -0.00076 0.00000 -0.00509 -0.00509 2.11340 A11 2.06238 0.00043 0.00000 0.00581 0.00578 2.06816 A12 2.08733 0.00035 0.00000 0.00120 0.00117 2.08850 A13 1.22811 0.00057 0.00000 0.00319 0.00313 1.23124 A14 1.21792 0.00076 0.00000 0.00320 0.00319 1.22112 A15 2.09941 0.00004 0.00000 -0.00281 -0.00280 2.09661 A16 2.09066 0.00019 0.00000 0.00336 0.00332 2.09398 A17 2.00869 -0.00006 0.00000 0.00473 0.00468 2.01337 A18 2.09480 -0.00015 0.00000 -0.00215 -0.00216 2.09265 A19 2.09302 0.00077 0.00000 0.00604 0.00605 2.09907 A20 2.01567 -0.00053 0.00000 -0.00533 -0.00534 2.01033 A21 1.39059 0.00004 0.00000 -0.00406 -0.00410 1.38649 A22 1.37867 0.00029 0.00000 0.00242 0.00237 1.38104 D1 0.59605 0.00039 0.00000 0.01260 0.01260 0.60865 D2 -2.94626 0.00020 0.00000 -0.00123 -0.00121 -2.94746 D3 -2.72154 0.00016 0.00000 0.00703 0.00702 -2.71452 D4 0.01933 -0.00003 0.00000 -0.00680 -0.00679 0.01254 D5 0.00610 -0.00011 0.00000 -0.01404 -0.01405 -0.00795 D6 2.96178 -0.00002 0.00000 -0.00207 -0.00207 2.95971 D7 -2.96156 0.00009 0.00000 -0.00878 -0.00878 -2.97034 D8 -0.00588 0.00018 0.00000 0.00320 0.00320 -0.00268 D9 1.49988 0.00027 0.00000 0.01408 0.01408 1.51396 D10 -2.01734 0.00000 0.00000 0.00038 0.00038 -2.01696 D11 2.93979 0.00001 0.00000 -0.00080 -0.00083 2.93896 D12 -0.01328 -0.00009 0.00000 -0.01341 -0.01342 -0.02670 D13 -0.61581 0.00012 0.00000 0.01237 0.01236 -0.60345 D14 2.71431 0.00002 0.00000 -0.00023 -0.00023 2.71408 D15 -1.51746 0.00015 0.00000 0.01654 0.01655 -1.50091 D16 2.01210 0.00008 0.00000 0.00535 0.00533 2.01744 D17 -0.76957 -0.00047 0.00000 -0.01475 -0.01479 -0.78437 D18 0.78868 0.00070 0.00000 -0.00661 -0.00664 0.78204 D19 2.68980 0.00028 0.00000 0.01090 0.01091 2.70071 D20 -0.01488 0.00017 0.00000 0.01598 0.01596 0.00108 D21 -0.00101 -0.00014 0.00000 -0.00360 -0.00360 -0.00462 D22 -2.70570 -0.00026 0.00000 0.00148 0.00146 -2.70424 D23 2.33285 -0.00048 0.00000 0.00436 0.00432 2.33718 D24 -1.23943 -0.00001 0.00000 0.01799 0.01797 -1.22146 D25 -2.33754 0.00072 0.00000 0.00848 0.00850 -2.32904 D26 1.22198 0.00053 0.00000 0.01273 0.01273 1.23471 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.031961 0.001800 NO RMS Displacement 0.010653 0.001200 NO Predicted change in Energy=-4.317058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275833 0.686425 0.171947 2 6 0 -0.345230 1.411830 -0.546708 3 6 0 -0.317573 -1.413692 -0.556460 4 6 0 -1.260057 -0.710478 0.171378 5 1 0 -1.934119 1.202029 0.889534 6 1 0 0.035695 1.049577 -1.513889 7 1 0 -0.195244 -2.494011 -0.400211 8 1 0 -1.903668 -1.243771 0.889287 9 1 0 -0.255173 2.495894 -0.393577 10 1 0 0.051493 -1.040128 -1.523834 11 6 0 1.444516 -0.677643 0.362433 12 6 0 1.434347 0.705477 0.370663 13 1 0 1.210445 -1.236590 1.279597 14 1 0 2.054784 -1.218518 -0.376201 15 1 0 2.040400 1.262763 -0.359199 16 1 0 1.193331 1.252667 1.293928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381557 0.000000 3 C 2.420605 2.825674 0.000000 4 C 1.396993 2.420072 1.382944 0.000000 5 H 1.101871 2.152063 3.397958 2.151231 0.000000 6 H 2.166570 1.100805 2.666300 2.759872 3.111246 7 H 3.407376 3.911464 1.098393 2.154420 4.283438 8 H 2.152768 3.397503 2.152848 1.101830 2.445990 9 H 2.153077 1.098523 3.913474 3.407314 2.477765 10 H 2.760155 2.669131 1.100714 2.168542 3.846332 11 C 3.049142 2.897520 2.119220 2.711512 3.902074 12 C 2.717522 2.123063 2.901665 3.050321 3.444176 13 H 3.332635 3.573464 2.395268 2.758319 3.998412 14 H 3.875859 3.564810 2.387187 3.397957 4.834509 15 H 3.407592 2.397626 3.572445 3.881779 4.166512 16 H 2.770603 2.404255 3.579977 3.336640 3.153893 6 7 8 9 10 6 H 0.000000 7 H 3.721642 0.000000 8 H 3.846534 2.478834 0.000000 9 H 1.852441 4.990268 4.283499 0.000000 10 H 2.089788 1.853964 3.112439 3.724912 0.000000 11 C 2.913529 2.563129 3.436337 3.678563 2.372744 12 C 2.371955 3.672402 3.900113 2.577621 2.923789 13 H 3.796072 2.525633 3.138486 4.344995 3.039900 14 H 3.242732 2.586520 4.155892 4.374135 2.315612 15 H 2.323274 4.371857 4.837055 2.606041 3.258133 16 H 3.043880 4.340028 3.998417 2.547832 3.807950 11 12 13 14 15 11 C 0.000000 12 C 1.383182 0.000000 13 H 1.099273 2.155903 0.000000 14 H 1.100251 2.155112 1.858737 0.000000 15 H 2.154300 1.100258 3.101813 2.481381 0.000000 16 H 2.157979 1.099965 2.489358 3.104543 1.857540 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 1.258119 0.697963 -0.284963 2 6 0 0.384997 1.412378 0.512513 3 6 0 0.383543 -1.413296 0.513182 4 6 0 1.254946 -0.699022 -0.288693 5 1 0 1.848892 1.221973 -1.053416 6 1 0 0.090267 1.043464 1.506901 7 1 0 0.258141 -2.494186 0.363452 8 1 0 1.840455 -1.223992 -1.060454 9 1 0 0.272649 2.496055 0.371888 10 1 0 0.094061 -1.046318 1.509725 11 6 0 -1.456289 -0.690596 -0.250896 12 6 0 -1.459225 0.692579 -0.254383 13 1 0 -1.295422 -1.244361 -1.186774 14 1 0 -1.997215 -1.239500 0.534378 15 1 0 -2.006518 1.241850 0.526218 16 1 0 -1.301850 1.244982 -1.192470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3806900 3.8513124 2.4529825 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 142.1898946171 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000318 -0.000292 -0.009752 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111680675805 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112138 0.000628293 0.000467204 2 6 -0.000134925 0.000218065 -0.000377788 3 6 -0.000769260 0.000759259 0.001180768 4 6 0.000744470 -0.001618748 -0.001255079 5 1 0.000069482 0.000089394 0.000020969 6 1 0.000269855 0.000065440 0.000114883 7 1 -0.000582443 -0.000415818 -0.000430771 8 1 0.000115030 0.000075231 0.000014309 9 1 -0.000045485 0.000208265 0.000019484 10 1 0.000000626 -0.000117350 0.000097303 11 6 0.000047000 0.001215733 -0.000029576 12 6 -0.000072573 -0.000821487 -0.000054372 13 1 0.000274755 0.000053342 0.000341109 14 1 0.000229566 0.000062987 0.000176067 15 1 -0.000252128 0.000067616 -0.000098467 16 1 -0.000006107 -0.000470224 -0.000186045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618748 RMS 0.000496149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466160 RMS 0.000337794 Search for a saddle point. Step number 34 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16532 0.00815 0.01087 0.01400 0.01957 Eigenvalues --- 0.02183 0.02377 0.02873 0.03083 0.03521 Eigenvalues --- 0.05138 0.07468 0.07935 0.08116 0.08402 Eigenvalues --- 0.09370 0.09549 0.09938 0.10129 0.11067 Eigenvalues --- 0.11262 0.11682 0.12393 0.13365 0.15573 Eigenvalues --- 0.16424 0.24467 0.29048 0.35085 0.36029 Eigenvalues --- 0.37740 0.38470 0.40160 0.40175 0.40726 Eigenvalues --- 0.41144 0.44815 0.54324 0.60345 0.61751 Eigenvalues --- 0.81090 0.85780 Eigenvectors required to have negative eigenvalues: D19 D22 D18 A21 D17 1 -0.31889 0.30995 -0.26800 -0.25531 0.22366 D23 D25 R11 R10 A22 1 0.22125 -0.21715 -0.21260 -0.20983 -0.19724 RFO step: Lambda0=1.263968799D-06 Lambda=-4.72635970D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637063 RMS(Int)= 0.00003268 Iteration 2 RMS(Cart)= 0.00004603 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.00021 0.00000 0.00030 0.00029 2.61106 R2 2.63993 0.00098 0.00000 0.00095 0.00096 2.64089 R3 2.08223 0.00001 0.00000 0.00000 0.00000 2.08224 R4 2.08022 -0.00003 0.00000 -0.00002 -0.00002 2.08020 R5 2.07591 -0.00004 0.00000 0.00050 0.00051 2.07641 R6 2.61338 -0.00147 0.00000 -0.00147 -0.00146 2.61192 R7 2.07566 0.00003 0.00000 0.00044 0.00045 2.07611 R8 2.08005 -0.00013 0.00000 0.00026 0.00026 2.08031 R9 2.08216 -0.00009 0.00000 0.00007 0.00007 2.08223 R10 4.77275 0.00053 0.00000 0.02290 0.02290 4.79565 R11 4.81470 -0.00003 0.00000 0.02095 0.02095 4.83565 R12 2.61384 -0.00100 0.00000 -0.00053 -0.00054 2.61330 R13 2.07732 0.00030 0.00000 0.00016 0.00017 2.07749 R14 2.07917 -0.00002 0.00000 0.00019 0.00019 2.07936 R15 2.07919 -0.00004 0.00000 -0.00010 -0.00010 2.07908 R16 2.07863 -0.00029 0.00000 -0.00077 -0.00078 2.07785 A1 2.11439 0.00043 0.00000 0.00048 0.00048 2.11487 A2 2.08919 -0.00032 0.00000 -0.00074 -0.00074 2.08845 A3 2.06567 -0.00010 0.00000 0.00055 0.00055 2.06622 A4 2.11453 0.00032 0.00000 0.00165 0.00164 2.11618 A5 2.09539 -0.00017 0.00000 -0.00001 0.00000 2.09539 A6 2.00298 -0.00007 0.00000 -0.00093 -0.00093 2.00205 A7 2.09573 0.00006 0.00000 -0.00178 -0.00182 2.09391 A8 2.11586 0.00002 0.00000 0.00040 0.00038 2.11624 A9 2.00587 -0.00010 0.00000 -0.00303 -0.00305 2.00282 A10 2.11340 0.00044 0.00000 0.00143 0.00144 2.11484 A11 2.06816 -0.00025 0.00000 -0.00179 -0.00180 2.06636 A12 2.08850 -0.00020 0.00000 -0.00024 -0.00025 2.08826 A13 1.23124 -0.00042 0.00000 -0.00759 -0.00763 1.22361 A14 1.22112 -0.00056 0.00000 -0.00673 -0.00673 1.21438 A15 2.09661 -0.00004 0.00000 -0.00086 -0.00086 2.09575 A16 2.09398 0.00000 0.00000 -0.00066 -0.00068 2.09331 A17 2.01337 -0.00001 0.00000 -0.00220 -0.00222 2.01114 A18 2.09265 0.00026 0.00000 0.00193 0.00193 2.09457 A19 2.09907 -0.00054 0.00000 -0.00484 -0.00483 2.09424 A20 2.01033 0.00023 0.00000 0.00226 0.00226 2.01259 A21 1.38649 0.00044 0.00000 -0.00201 -0.00203 1.38447 A22 1.38104 0.00024 0.00000 -0.00578 -0.00581 1.37522 D1 0.60865 -0.00020 0.00000 -0.00831 -0.00830 0.60035 D2 -2.94746 0.00000 0.00000 -0.00652 -0.00651 -2.95397 D3 -2.71452 -0.00015 0.00000 -0.00630 -0.00630 -2.72082 D4 0.01254 0.00006 0.00000 -0.00451 -0.00450 0.00804 D5 -0.00795 0.00008 0.00000 0.00839 0.00838 0.00043 D6 2.95971 -0.00002 0.00000 0.00440 0.00440 2.96411 D7 -2.97034 0.00004 0.00000 0.00653 0.00654 -2.96381 D8 -0.00268 -0.00005 0.00000 0.00255 0.00255 -0.00013 D9 1.51396 -0.00021 0.00000 -0.00560 -0.00561 1.50835 D10 -2.01696 0.00008 0.00000 -0.00335 -0.00335 -2.02031 D11 2.93896 -0.00001 0.00000 0.01020 0.01019 2.94915 D12 -0.02670 0.00009 0.00000 0.01438 0.01437 -0.01233 D13 -0.60345 -0.00011 0.00000 -0.00336 -0.00337 -0.60682 D14 2.71408 -0.00001 0.00000 0.00082 0.00082 2.71489 D15 -1.50091 -0.00022 0.00000 -0.01312 -0.01311 -1.51402 D16 2.01744 -0.00015 0.00000 -0.00111 -0.00113 2.01631 D17 -0.78437 0.00022 0.00000 0.00953 0.00950 -0.77487 D18 0.78204 -0.00022 0.00000 0.00473 0.00471 0.78675 D19 2.70071 -0.00003 0.00000 -0.00816 -0.00816 2.69255 D20 0.00108 0.00004 0.00000 -0.00707 -0.00708 -0.00599 D21 -0.00462 0.00009 0.00000 0.00207 0.00207 -0.00255 D22 -2.70424 0.00016 0.00000 0.00317 0.00315 -2.70109 D23 2.33718 -0.00019 0.00000 -0.00390 -0.00392 2.33325 D24 -1.22146 -0.00030 0.00000 -0.01333 -0.01334 -1.23480 D25 -2.32904 -0.00041 0.00000 -0.00687 -0.00686 -2.33590 D26 1.23471 -0.00036 0.00000 -0.00585 -0.00585 1.22886 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.019590 0.001800 NO RMS Displacement 0.006396 0.001200 NO Predicted change in Energy=-2.305775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273393 0.688137 0.172397 2 6 0 -0.345302 1.413430 -0.549910 3 6 0 -0.316628 -1.414541 -0.553072 4 6 0 -1.259540 -0.709292 0.170759 5 1 0 -1.928781 1.204657 0.891976 6 1 0 0.037610 1.049506 -1.515667 7 1 0 -0.205610 -2.497027 -0.401800 8 1 0 -1.904395 -1.240524 0.889139 9 1 0 -0.257641 2.498481 -0.400503 10 1 0 0.054991 -1.043838 -1.520724 11 6 0 1.445656 -0.678442 0.360532 12 6 0 1.429960 0.704321 0.371837 13 1 0 1.220750 -1.239529 1.278787 14 1 0 2.060242 -1.214617 -0.378095 15 1 0 2.033407 1.267444 -0.355619 16 1 0 1.186788 1.243668 1.298652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381712 0.000000 3 C 2.421355 2.828117 0.000000 4 C 1.397499 2.420979 1.382168 0.000000 5 H 1.101872 2.151750 3.398147 2.152032 0.000000 6 H 2.167689 1.100794 2.669007 2.760434 3.112477 7 H 3.408099 3.915753 1.098629 2.152810 4.283182 8 H 2.152119 3.397809 2.152036 1.101869 2.445305 9 H 2.153441 1.098791 3.916439 3.408804 2.477335 10 H 2.762426 2.672242 1.100850 2.168184 3.848663 11 C 3.048961 2.900407 2.117111 2.712020 3.900682 12 C 2.710748 2.122264 2.897516 3.045019 3.435407 13 H 3.340770 3.582575 2.397888 2.767800 4.005399 14 H 3.877710 3.566903 2.391672 3.402579 4.835109 15 H 3.398429 2.391091 3.571371 3.876603 4.154440 16 H 2.762165 2.406927 3.571444 3.327268 3.142241 6 7 8 9 10 6 H 0.000000 7 H 3.725285 0.000000 8 H 3.846909 2.476125 0.000000 9 H 1.852105 4.995779 4.284289 0.000000 10 H 2.093422 1.852474 3.112124 3.728358 0.000000 11 C 2.913506 2.571981 3.437762 3.684187 2.367824 12 C 2.370750 3.677259 3.894605 2.581378 2.920340 13 H 3.801115 2.537751 3.149343 4.356418 3.038840 14 H 3.242123 2.603695 4.162319 4.377235 2.314260 15 H 2.318709 4.380248 4.831729 2.601225 3.257856 16 H 3.046095 4.338562 3.986769 2.558917 3.802963 11 12 13 14 15 11 C 0.000000 12 C 1.382898 0.000000 13 H 1.099361 2.155199 0.000000 14 H 1.100350 2.154525 1.857586 0.000000 15 H 2.155178 1.100203 3.101065 2.482308 0.000000 16 H 2.154435 1.099552 2.483510 3.101221 1.858478 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 1.267416 0.677589 -0.286246 2 6 0 0.409639 1.407498 0.514116 3 6 0 0.358233 -1.420151 0.511145 4 6 0 1.242336 -0.719684 -0.287665 5 1 0 1.863852 1.191586 -1.057086 6 1 0 0.106746 1.043032 1.507680 7 1 0 0.225990 -2.501161 0.366529 8 1 0 1.819818 -1.253322 -1.059586 9 1 0 0.318534 2.493752 0.375933 10 1 0 0.072754 -1.050114 1.507862 11 6 0 -1.468878 -0.666802 -0.247994 12 6 0 -1.442897 0.715826 -0.256407 13 1 0 -1.326963 -1.226243 -1.183666 14 1 0 -2.023209 -1.200846 0.538317 15 1 0 -1.978093 1.280992 0.521153 16 1 0 -1.274516 1.256666 -1.198826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763943 3.8575204 2.4543090 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 142.1981103090 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000301 -0.000096 0.008512 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) = 0.111658431994 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040354 0.000088228 -0.000032897 2 6 -0.000016406 -0.000069382 -0.000002995 3 6 -0.000311158 0.000208760 0.000037874 4 6 0.000252792 -0.000201785 -0.000077341 5 1 -0.000021874 0.000010354 -0.000053961 6 1 0.000021703 0.000010091 0.000041878 7 1 -0.000062037 -0.000230273 -0.000065306 8 1 0.000024095 0.000004538 -0.000035287 9 1 0.000062353 -0.000016516 0.000141150 10 1 -0.000034086 0.000005015 0.000050649 11 6 0.000213263 0.000191446 -0.000136305 12 6 0.000020400 -0.000090773 -0.000060902 13 1 -0.000031463 0.000007609 0.000247252 14 1 -0.000037719 0.000003129 -0.000000277 15 1 -0.000054194 0.000001780 0.000011151 16 1 -0.000066023 0.000077780 -0.000064683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311158 RMS 0.000107918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314208 RMS 0.000071328 Search for a saddle point. Step number 35 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16181 0.00809 0.01034 0.01311 0.01922 Eigenvalues --- 0.02199 0.02509 0.02917 0.03137 0.03538 Eigenvalues --- 0.05223 0.07468 0.07881 0.08119 0.08400 Eigenvalues --- 0.09370 0.09555 0.09940 0.10125 0.11105 Eigenvalues --- 0.11289 0.11731 0.12127 0.13481 0.15594 Eigenvalues --- 0.16242 0.25055 0.29057 0.35102 0.36032 Eigenvalues --- 0.37754 0.38476 0.40163 0.40173 0.40727 Eigenvalues --- 0.41197 0.44767 0.55016 0.60545 0.62130 Eigenvalues --- 0.81276 0.85757 Eigenvectors required to have negative eigenvalues: D19 D22 D18 A21 D23 1 0.32368 -0.30693 0.27246 0.24993 -0.22555 D17 R11 R10 D25 A22 1 -0.22443 0.22235 0.21904 0.21040 0.19969 RFO step: Lambda0=1.155972196D-07 Lambda=-2.23248558D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171567 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 -0.00005 0.00000 0.00015 0.00015 2.61121 R2 2.64089 0.00009 0.00000 -0.00006 -0.00006 2.64083 R3 2.08224 -0.00002 0.00000 -0.00004 -0.00004 2.08219 R4 2.08020 -0.00003 0.00000 -0.00003 -0.00003 2.08017 R5 2.07641 0.00006 0.00000 0.00030 0.00030 2.07672 R6 2.61192 -0.00031 0.00000 -0.00079 -0.00079 2.61113 R7 2.07611 0.00012 0.00000 0.00039 0.00039 2.07650 R8 2.08031 -0.00005 0.00000 -0.00011 -0.00011 2.08019 R9 2.08223 -0.00004 0.00000 -0.00009 -0.00009 2.08214 R10 4.79565 0.00020 0.00000 0.00165 0.00165 4.79731 R11 4.83565 -0.00015 0.00000 0.00124 0.00124 4.83690 R12 2.61330 -0.00008 0.00000 0.00010 0.00010 2.61340 R13 2.07749 0.00021 0.00000 0.00073 0.00073 2.07822 R14 2.07936 -0.00002 0.00000 -0.00025 -0.00025 2.07911 R15 2.07908 -0.00004 0.00000 -0.00009 -0.00009 2.07899 R16 2.07785 0.00004 0.00000 0.00018 0.00018 2.07803 A1 2.11487 0.00008 0.00000 0.00007 0.00007 2.11494 A2 2.08845 -0.00006 0.00000 -0.00028 -0.00028 2.08817 A3 2.06622 -0.00002 0.00000 0.00026 0.00026 2.06648 A4 2.11618 0.00003 0.00000 0.00029 0.00029 2.11646 A5 2.09539 -0.00005 0.00000 -0.00116 -0.00116 2.09423 A6 2.00205 0.00002 0.00000 0.00040 0.00040 2.00245 A7 2.09391 0.00004 0.00000 0.00125 0.00125 2.09516 A8 2.11624 -0.00005 0.00000 -0.00092 -0.00092 2.11532 A9 2.00282 0.00002 0.00000 -0.00024 -0.00024 2.00258 A10 2.11484 0.00005 0.00000 0.00013 0.00013 2.11497 A11 2.06636 -0.00002 0.00000 0.00005 0.00005 2.06641 A12 2.08826 -0.00003 0.00000 0.00004 0.00004 2.08830 A13 1.22361 -0.00006 0.00000 -0.00148 -0.00148 1.22212 A14 1.21438 -0.00001 0.00000 -0.00003 -0.00003 1.21435 A15 2.09575 -0.00004 0.00000 -0.00111 -0.00111 2.09465 A16 2.09331 0.00003 0.00000 0.00077 0.00077 2.09407 A17 2.01114 0.00003 0.00000 0.00104 0.00104 2.01218 A18 2.09457 0.00005 0.00000 0.00004 0.00004 2.09461 A19 2.09424 -0.00004 0.00000 -0.00035 -0.00035 2.09389 A20 2.01259 0.00000 0.00000 -0.00065 -0.00065 2.01194 A21 1.38447 0.00012 0.00000 0.00021 0.00021 1.38468 A22 1.37522 -0.00001 0.00000 -0.00142 -0.00142 1.37381 D1 0.60035 0.00000 0.00000 0.00131 0.00131 0.60166 D2 -2.95397 0.00001 0.00000 0.00006 0.00006 -2.95391 D3 -2.72082 -0.00001 0.00000 0.00165 0.00165 -2.71917 D4 0.00804 0.00001 0.00000 0.00040 0.00040 0.00844 D5 0.00043 -0.00007 0.00000 -0.00317 -0.00317 -0.00274 D6 2.96411 -0.00005 0.00000 -0.00176 -0.00176 2.96235 D7 -2.96381 -0.00007 0.00000 -0.00346 -0.00346 -2.96726 D8 -0.00013 -0.00004 0.00000 -0.00204 -0.00204 -0.00217 D9 1.50835 0.00003 0.00000 0.00302 0.00302 1.51137 D10 -2.02031 0.00005 0.00000 0.00185 0.00185 -2.01847 D11 2.94915 -0.00004 0.00000 0.00130 0.00130 2.95045 D12 -0.01233 -0.00007 0.00000 -0.00014 -0.00014 -0.01246 D13 -0.60682 0.00000 0.00000 0.00148 0.00148 -0.60534 D14 2.71489 -0.00003 0.00000 0.00004 0.00004 2.71493 D15 -1.51402 0.00000 0.00000 0.00133 0.00133 -1.51269 D16 2.01631 -0.00003 0.00000 0.00135 0.00135 2.01766 D17 -0.77487 -0.00001 0.00000 -0.00288 -0.00288 -0.77775 D18 0.78675 -0.00004 0.00000 -0.00276 -0.00276 0.78399 D19 2.69255 0.00005 0.00000 0.00264 0.00264 2.69520 D20 -0.00599 0.00004 0.00000 0.00526 0.00526 -0.00073 D21 -0.00255 0.00000 0.00000 0.00060 0.00060 -0.00194 D22 -2.70109 -0.00002 0.00000 0.00322 0.00322 -2.69787 D23 2.33325 -0.00003 0.00000 0.00025 0.00025 2.33350 D24 -1.23480 0.00002 0.00000 0.00216 0.00216 -1.23264 D25 -2.33590 0.00001 0.00000 -0.00037 -0.00037 -2.33628 D26 1.22886 -0.00002 0.00000 0.00196 0.00196 1.23082 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.006155 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-1.058735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273517 0.687512 0.172082 2 6 0 -0.344280 1.412897 -0.548809 3 6 0 -0.317146 -1.415120 -0.553020 4 6 0 -1.259111 -0.709878 0.171252 5 1 0 -1.930628 1.204413 0.889780 6 1 0 0.039963 1.049501 -1.514218 7 1 0 -0.205445 -2.497913 -0.402951 8 1 0 -1.903865 -1.240978 0.889751 9 1 0 -0.258286 2.498168 -0.398855 10 1 0 0.053593 -1.043475 -1.520579 11 6 0 1.445507 -0.677804 0.360180 12 6 0 1.430121 0.705019 0.371075 13 1 0 1.218416 -1.237735 1.279067 14 1 0 2.059585 -1.215009 -0.377923 15 1 0 2.033163 1.267799 -0.356910 16 1 0 1.190045 1.244436 1.298767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381792 0.000000 3 C 2.421050 2.828150 0.000000 4 C 1.397465 2.421070 1.381750 0.000000 5 H 1.101849 2.151628 3.398080 2.152145 0.000000 6 H 2.167919 1.100778 2.669417 2.761126 3.112303 7 H 3.408574 3.915990 1.098835 2.153367 4.284230 8 H 2.152083 3.397766 2.151648 1.101823 2.445538 9 H 2.152937 1.098952 3.916766 3.408553 2.476108 10 H 2.760913 2.671404 1.100790 2.167203 3.847072 11 C 3.048370 2.898383 2.117668 2.711398 3.901474 12 C 2.711008 2.120325 2.898601 3.045297 3.437017 13 H 3.337922 3.578966 2.397074 2.764783 4.004012 14 H 3.877069 3.565621 2.391559 3.401542 4.835543 15 H 3.398632 2.389584 3.572180 3.876755 4.155706 16 H 2.765632 2.407502 3.574071 3.330015 3.147614 6 7 8 9 10 6 H 0.000000 7 H 3.725491 0.000000 8 H 3.847574 2.477013 0.000000 9 H 1.852464 4.996362 4.283649 0.000000 10 H 2.093030 1.852453 3.111324 3.728105 0.000000 11 C 2.910756 2.573093 3.437426 3.683184 2.368204 12 C 2.367602 3.678718 3.895047 2.580483 2.920688 13 H 3.797715 2.538625 3.146461 4.353509 3.038514 14 H 3.240069 2.603235 4.161322 4.377287 2.314971 15 H 2.315138 4.381104 4.832009 2.601212 3.258038 16 H 3.045254 4.341476 3.989593 2.559575 3.804572 11 12 13 14 15 11 C 0.000000 12 C 1.382952 0.000000 13 H 1.099748 2.154893 0.000000 14 H 1.100217 2.154931 1.858413 0.000000 15 H 2.155210 1.100156 3.101279 2.483037 0.000000 16 H 2.154348 1.099645 2.482411 3.101009 1.858133 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 1.261366 0.688944 -0.285366 2 6 0 0.395297 1.410715 0.513584 3 6 0 0.371920 -1.417338 0.510841 4 6 0 1.248714 -0.708461 -0.287883 5 1 0 1.855093 1.209050 -1.054163 6 1 0 0.094151 1.043726 1.506732 7 1 0 0.249243 -2.499812 0.367181 8 1 0 1.831286 -1.236365 -1.059856 9 1 0 0.295711 2.496328 0.374945 10 1 0 0.083552 -1.049278 1.507391 11 6 0 -1.462241 -0.679685 -0.248262 12 6 0 -1.449444 0.703186 -0.255903 13 1 0 -1.312692 -1.236390 -1.184831 14 1 0 -2.011346 -1.220097 0.537178 15 1 0 -1.989690 1.262800 0.522112 16 1 0 -1.288982 1.245869 -1.198754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771401 3.8586831 2.4544406 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 142.2042226849 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000123 0.000095 -0.004632 Ang= -0.53 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) = 0.111658228664 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.000004239 -0.000022055 0.000059340 2 6 0.000055589 0.000054220 0.000022940 3 6 0.000162048 -0.000051161 -0.000212313 4 6 -0.000186773 0.000038614 0.000115331 5 1 -0.000005759 -0.000007949 -0.000007243 6 1 -0.000068852 0.000037428 -0.000037282 7 1 -0.000100916 -0.000056351 -0.000018014 8 1 -0.000012919 -0.000001296 0.000008235 9 1 0.000113990 -0.000087042 0.000077582 10 1 0.000030351 -0.000024725 -0.000036520 11 6 -0.000073263 -0.000028585 0.000128183 12 6 0.000029078 0.000022975 -0.000014401 13 1 0.000167284 0.000065078 0.000045067 14 1 -0.000009693 -0.000005405 0.000001542 15 1 0.000048918 0.000006186 -0.000013740 16 1 -0.000153323 0.000060069 -0.000118709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212313 RMS 0.000077415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227148 RMS 0.000054704 Search for a saddle point. Step number 36 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15940 0.00562 0.00990 0.01273 0.02027 Eigenvalues --- 0.02205 0.02600 0.03027 0.03256 0.03458 Eigenvalues --- 0.05174 0.07432 0.07837 0.08159 0.08399 Eigenvalues --- 0.09391 0.09589 0.09943 0.10124 0.11155 Eigenvalues --- 0.11568 0.11883 0.12123 0.13573 0.15597 Eigenvalues --- 0.16013 0.25316 0.29152 0.35111 0.36026 Eigenvalues --- 0.37757 0.38512 0.40161 0.40204 0.40728 Eigenvalues --- 0.41180 0.45027 0.55462 0.60863 0.62399 Eigenvalues --- 0.81304 0.85781 Eigenvectors required to have negative eigenvalues: D19 D22 D18 A21 D23 1 0.32277 -0.30946 0.27190 0.25263 -0.22859 R11 D17 R10 D25 A22 1 0.22326 -0.21257 0.21224 0.20515 0.19873 RFO step: Lambda0=1.571503525D-09 Lambda=-1.21753335D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089340 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 0.00007 0.00000 0.00008 0.00008 2.61129 R2 2.64083 0.00003 0.00000 0.00004 0.00004 2.64087 R3 2.08219 -0.00001 0.00000 0.00001 0.00001 2.08221 R4 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08015 R5 2.07672 -0.00003 0.00000 -0.00001 -0.00001 2.07670 R6 2.61113 0.00023 0.00000 0.00039 0.00039 2.61152 R7 2.07650 0.00000 0.00000 -0.00019 -0.00019 2.07630 R8 2.08019 0.00003 0.00000 0.00003 0.00003 2.08022 R9 2.08214 0.00001 0.00000 0.00004 0.00004 2.08218 R10 4.79731 0.00016 0.00000 0.00011 0.00011 4.79741 R11 4.83690 -0.00013 0.00000 -0.00085 -0.00085 4.83604 R12 2.61340 0.00003 0.00000 -0.00009 -0.00008 2.61331 R13 2.07822 -0.00008 0.00000 -0.00049 -0.00049 2.07774 R14 2.07911 0.00000 0.00000 0.00010 0.00010 2.07921 R15 2.07899 0.00004 0.00000 0.00004 0.00004 2.07903 R16 2.07803 0.00000 0.00000 0.00004 0.00004 2.07807 A1 2.11494 0.00002 0.00000 0.00020 0.00020 2.11515 A2 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A3 2.06648 -0.00002 0.00000 -0.00014 -0.00014 2.06634 A4 2.11646 -0.00003 0.00000 -0.00021 -0.00021 2.11625 A5 2.09423 0.00006 0.00000 0.00037 0.00037 2.09460 A6 2.00245 -0.00004 0.00000 -0.00052 -0.00052 2.00193 A7 2.09516 -0.00009 0.00000 -0.00078 -0.00078 2.09438 A8 2.11532 0.00009 0.00000 0.00079 0.00079 2.11611 A9 2.00258 0.00001 0.00000 0.00033 0.00033 2.00292 A10 2.11497 0.00000 0.00000 0.00002 0.00002 2.11498 A11 2.06641 -0.00001 0.00000 -0.00010 -0.00010 2.06631 A12 2.08830 0.00000 0.00000 0.00000 0.00000 2.08829 A13 1.22212 0.00003 0.00000 0.00070 0.00070 1.22283 A14 1.21435 0.00001 0.00000 -0.00028 -0.00028 1.21408 A15 2.09465 0.00006 0.00000 0.00061 0.00061 2.09526 A16 2.09407 -0.00001 0.00000 -0.00018 -0.00018 2.09389 A17 2.01218 -0.00005 0.00000 -0.00046 -0.00046 2.01172 A18 2.09461 0.00000 0.00000 0.00007 0.00007 2.09468 A19 2.09389 -0.00003 0.00000 -0.00032 -0.00032 2.09357 A20 2.01194 0.00003 0.00000 0.00043 0.00043 2.01237 A21 1.38468 -0.00003 0.00000 -0.00039 -0.00039 1.38428 A22 1.37381 0.00012 0.00000 0.00111 0.00111 1.37492 D1 0.60166 0.00005 0.00000 0.00108 0.00108 0.60274 D2 -2.95391 0.00002 0.00000 -0.00006 -0.00006 -2.95397 D3 -2.71917 0.00005 0.00000 0.00165 0.00165 -2.71752 D4 0.00844 0.00002 0.00000 0.00051 0.00051 0.00895 D5 -0.00274 0.00005 0.00000 0.00063 0.00063 -0.00211 D6 2.96235 0.00001 0.00000 0.00005 0.00005 2.96240 D7 -2.96726 0.00005 0.00000 0.00005 0.00005 -2.96721 D8 -0.00217 0.00000 0.00000 -0.00053 -0.00053 -0.00271 D9 1.51137 -0.00002 0.00000 -0.00075 -0.00075 1.51062 D10 -2.01847 -0.00005 0.00000 -0.00177 -0.00177 -2.02024 D11 2.95045 -0.00006 0.00000 -0.00066 -0.00066 2.94979 D12 -0.01246 -0.00001 0.00000 -0.00006 -0.00006 -0.01252 D13 -0.60534 -0.00003 0.00000 0.00040 0.00040 -0.60495 D14 2.71493 0.00002 0.00000 0.00100 0.00100 2.71593 D15 -1.51269 0.00006 0.00000 0.00050 0.00050 -1.51219 D16 2.01766 0.00001 0.00000 -0.00062 -0.00062 2.01704 D17 -0.77775 0.00005 0.00000 0.00077 0.00077 -0.77699 D18 0.78399 0.00003 0.00000 0.00046 0.00046 0.78446 D19 2.69520 -0.00003 0.00000 -0.00068 -0.00068 2.69452 D20 -0.00073 -0.00002 0.00000 -0.00123 -0.00123 -0.00196 D21 -0.00194 -0.00003 0.00000 -0.00048 -0.00048 -0.00243 D22 -2.69787 -0.00002 0.00000 -0.00104 -0.00104 -2.69891 D23 2.33350 -0.00003 0.00000 -0.00025 -0.00025 2.33325 D24 -1.23264 -0.00002 0.00000 -0.00039 -0.00039 -1.23303 D25 -2.33628 0.00000 0.00000 0.00005 0.00005 -2.33623 D26 1.23082 0.00001 0.00000 -0.00041 -0.00041 1.23041 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003403 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-6.079378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273324 0.687666 0.172303 2 6 0 -0.344617 1.413489 -0.548911 3 6 0 -0.316892 -1.414929 -0.553523 4 6 0 -1.258959 -0.709748 0.171065 5 1 0 -1.930427 1.204243 0.890253 6 1 0 0.038162 1.050837 -1.515169 7 1 0 -0.205443 -2.497544 -0.402741 8 1 0 -1.903348 -1.240945 0.889849 9 1 0 -0.258413 2.498727 -0.398889 10 1 0 0.054646 -1.043535 -1.520888 11 6 0 1.445533 -0.678259 0.360850 12 6 0 1.430141 0.704525 0.370889 13 1 0 1.218779 -1.238072 1.279586 14 1 0 2.059699 -1.215767 -0.377040 15 1 0 2.033509 1.266938 -0.357139 16 1 0 1.189068 1.244207 1.298194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381834 0.000000 3 C 2.421258 2.828558 0.000000 4 C 1.397488 2.421264 1.381954 0.000000 5 H 1.101856 2.151690 3.398241 2.152083 0.000000 6 H 2.167822 1.100768 2.670361 2.761443 3.112062 7 H 3.408315 3.916238 1.098732 2.152990 4.283764 8 H 2.152055 3.397895 2.151844 1.101843 2.445338 9 H 2.153195 1.098945 3.917146 3.408849 2.476532 10 H 2.761785 2.672287 1.100804 2.167874 3.847937 11 C 3.048522 2.899606 2.117759 2.711326 3.901434 12 C 2.710801 2.120950 2.898059 3.044890 3.436986 13 H 3.338430 3.580277 2.397885 2.765344 4.004245 14 H 3.877355 3.566969 2.391443 3.401465 4.835658 15 H 3.398678 2.390343 3.571465 3.876420 4.156045 16 H 2.764190 2.406791 3.573203 3.328843 3.146310 6 7 8 9 10 6 H 0.000000 7 H 3.726641 0.000000 8 H 3.847835 2.476431 0.000000 9 H 1.852140 4.996554 4.283901 0.000000 10 H 2.094445 1.852577 3.111971 3.728875 0.000000 11 C 2.913746 2.572662 3.436781 3.684275 2.368318 12 C 2.369547 3.677892 3.894396 2.581266 2.920021 13 H 3.800475 2.538681 3.146360 4.354657 3.039030 14 H 3.243370 2.602783 4.160695 4.378538 2.314798 15 H 2.317141 4.380218 4.831491 2.602298 3.257069 16 H 3.045815 4.340339 3.988204 2.559124 3.803669 11 12 13 14 15 11 C 0.000000 12 C 1.382907 0.000000 13 H 1.099492 2.155014 0.000000 14 H 1.100271 2.154824 1.857970 0.000000 15 H 2.155230 1.100176 3.101246 2.482923 0.000000 16 H 2.154128 1.099667 2.482526 3.100948 1.858420 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 1.264751 0.682392 -0.285896 2 6 0 0.403185 1.409269 0.513366 3 6 0 0.364360 -1.419022 0.511505 4 6 0 1.244816 -0.714952 -0.287796 5 1 0 1.861049 1.198925 -1.055122 6 1 0 0.101810 1.044756 1.507345 7 1 0 0.236152 -2.500677 0.367299 8 1 0 1.824083 -1.246128 -1.060039 9 1 0 0.309077 2.495339 0.374530 10 1 0 0.077287 -1.049545 1.507921 11 6 0 -1.465894 -0.672480 -0.248594 12 6 0 -1.445738 0.710262 -0.255596 13 1 0 -1.319756 -1.229986 -1.184924 14 1 0 -2.017812 -1.210176 0.536813 15 1 0 -1.983223 1.272465 0.522495 16 1 0 -1.281552 1.252210 -1.198253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760079 3.8585098 2.4543313 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 142.1995642932 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000106 -0.000060 0.002607 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657708250 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.000015255 0.000035966 -0.000020149 2 6 -0.000073462 -0.000024193 -0.000007372 3 6 -0.000027790 0.000094481 0.000008620 4 6 0.000033477 -0.000022335 -0.000046119 5 1 0.000022374 -0.000002239 0.000013280 6 1 0.000028682 -0.000021711 0.000022169 7 1 -0.000083055 -0.000146178 -0.000066352 8 1 -0.000006991 -0.000004996 -0.000025902 9 1 0.000109990 -0.000096056 0.000129676 10 1 -0.000029151 -0.000005522 0.000010445 11 6 0.000029376 0.000056494 -0.000106241 12 6 0.000027468 0.000026905 0.000036642 13 1 0.000072274 0.000019378 0.000178362 14 1 -0.000008597 0.000005258 0.000003238 15 1 -0.000007825 0.000000670 -0.000001899 16 1 -0.000102025 0.000084079 -0.000128399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178362 RMS 0.000062286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177001 RMS 0.000039705 Search for a saddle point. Step number 37 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15878 0.00726 0.00946 0.01269 0.02166 Eigenvalues --- 0.02223 0.02562 0.03041 0.03358 0.03389 Eigenvalues --- 0.05292 0.07362 0.07773 0.08140 0.08398 Eigenvalues --- 0.09409 0.09564 0.09950 0.10142 0.11145 Eigenvalues --- 0.11631 0.11744 0.12983 0.13631 0.15642 Eigenvalues --- 0.16014 0.25540 0.28765 0.35123 0.36024 Eigenvalues --- 0.37760 0.38566 0.40168 0.40290 0.40732 Eigenvalues --- 0.41175 0.45391 0.56028 0.60997 0.63170 Eigenvalues --- 0.81439 0.85827 Eigenvectors required to have negative eigenvalues: D19 D22 D18 A21 D23 1 0.32114 -0.31505 0.27078 0.24803 -0.22902 R11 R10 D17 A22 D25 1 0.22433 0.22097 -0.20662 0.20544 0.20434 RFO step: Lambda0=6.082931603D-09 Lambda=-4.10993146D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084458 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 -0.00005 0.00000 -0.00018 -0.00018 2.61110 R2 2.64087 0.00000 0.00000 -0.00003 -0.00003 2.64084 R3 2.08221 -0.00001 0.00000 -0.00002 -0.00002 2.08219 R4 2.08015 0.00000 0.00000 -0.00005 -0.00005 2.08010 R5 2.07670 0.00001 0.00000 0.00012 0.00012 2.07683 R6 2.61152 -0.00007 0.00000 -0.00009 -0.00009 2.61142 R7 2.07630 0.00006 0.00000 0.00001 0.00001 2.07631 R8 2.08022 -0.00002 0.00000 -0.00004 -0.00004 2.08017 R9 2.08218 -0.00001 0.00000 -0.00001 -0.00001 2.08217 R10 4.79741 0.00016 0.00000 -0.00084 -0.00084 4.79657 R11 4.83604 -0.00018 0.00000 -0.00171 -0.00171 4.83433 R12 2.61331 0.00001 0.00000 -0.00002 -0.00002 2.61330 R13 2.07774 0.00011 0.00000 0.00014 0.00014 2.07788 R14 2.07921 -0.00001 0.00000 0.00000 0.00000 2.07922 R15 2.07903 0.00000 0.00000 -0.00003 -0.00003 2.07900 R16 2.07807 -0.00002 0.00000 0.00012 0.00012 2.07819 A1 2.11515 -0.00001 0.00000 -0.00015 -0.00015 2.11499 A2 2.08820 0.00000 0.00000 0.00003 0.00003 2.08823 A3 2.06634 0.00001 0.00000 0.00014 0.00014 2.06648 A4 2.11625 0.00000 0.00000 0.00014 0.00014 2.11639 A5 2.09460 -0.00002 0.00000 -0.00027 -0.00027 2.09433 A6 2.00193 0.00002 0.00000 0.00036 0.00036 2.00229 A7 2.09438 0.00001 0.00000 -0.00010 -0.00010 2.09428 A8 2.11611 -0.00002 0.00000 -0.00032 -0.00032 2.11579 A9 2.00292 0.00001 0.00000 0.00013 0.00013 2.00305 A10 2.11498 0.00000 0.00000 0.00002 0.00002 2.11501 A11 2.06631 0.00001 0.00000 0.00000 0.00000 2.06631 A12 2.08829 0.00000 0.00000 -0.00009 -0.00009 2.08821 A13 1.22283 -0.00001 0.00000 0.00036 0.00036 1.22318 A14 1.21408 0.00006 0.00000 0.00048 0.00048 1.21455 A15 2.09526 -0.00001 0.00000 0.00027 0.00027 2.09553 A16 2.09389 0.00001 0.00000 -0.00016 -0.00016 2.09373 A17 2.01172 0.00001 0.00000 -0.00038 -0.00038 2.01134 A18 2.09468 0.00000 0.00000 0.00004 0.00004 2.09472 A19 2.09357 0.00002 0.00000 0.00022 0.00022 2.09380 A20 2.01237 -0.00001 0.00000 0.00014 0.00014 2.01251 A21 1.38428 0.00005 0.00000 0.00042 0.00042 1.38470 A22 1.37492 -0.00005 0.00000 0.00003 0.00003 1.37495 D1 0.60274 -0.00002 0.00000 0.00007 0.00007 0.60281 D2 -2.95397 0.00000 0.00000 0.00079 0.00080 -2.95318 D3 -2.71752 -0.00003 0.00000 0.00023 0.00023 -2.71729 D4 0.00895 -0.00001 0.00000 0.00095 0.00095 0.00990 D5 -0.00211 -0.00001 0.00000 -0.00008 -0.00008 -0.00219 D6 2.96240 -0.00001 0.00000 -0.00051 -0.00051 2.96189 D7 -2.96721 0.00000 0.00000 -0.00022 -0.00022 -2.96743 D8 -0.00271 0.00000 0.00000 -0.00065 -0.00065 -0.00336 D9 1.51062 0.00001 0.00000 -0.00051 -0.00051 1.51011 D10 -2.02024 0.00002 0.00000 0.00013 0.00013 -2.02010 D11 2.94979 -0.00003 0.00000 -0.00007 -0.00007 2.94971 D12 -0.01252 -0.00003 0.00000 0.00035 0.00035 -0.01217 D13 -0.60495 -0.00003 0.00000 -0.00085 -0.00085 -0.60580 D14 2.71593 -0.00003 0.00000 -0.00042 -0.00042 2.71551 D15 -1.51219 -0.00002 0.00000 -0.00104 -0.00104 -1.51323 D16 2.01704 -0.00002 0.00000 -0.00021 -0.00021 2.01683 D17 -0.77699 0.00002 0.00000 0.00133 0.00133 -0.77566 D18 0.78446 0.00003 0.00000 0.00073 0.00073 0.78519 D19 2.69452 0.00001 0.00000 -0.00128 -0.00128 2.69323 D20 -0.00196 -0.00001 0.00000 -0.00235 -0.00235 -0.00431 D21 -0.00243 0.00001 0.00000 -0.00050 -0.00050 -0.00292 D22 -2.69891 -0.00002 0.00000 -0.00156 -0.00156 -2.70047 D23 2.33325 -0.00001 0.00000 0.00023 0.00023 2.33348 D24 -1.23303 -0.00001 0.00000 -0.00048 -0.00048 -1.23351 D25 -2.33623 0.00002 0.00000 0.00040 0.00040 -2.33583 D26 1.23041 0.00000 0.00000 -0.00059 -0.00059 1.22982 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002515 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-2.024141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273450 0.687760 0.171992 2 6 0 -0.344395 1.413132 -0.549042 3 6 0 -0.317008 -1.415050 -0.553069 4 6 0 -1.259189 -0.709641 0.171054 5 1 0 -1.930832 1.204672 0.889429 6 1 0 0.038707 1.050279 -1.515068 7 1 0 -0.205740 -2.497633 -0.401880 8 1 0 -1.903520 -1.240631 0.890036 9 1 0 -0.257736 2.498337 -0.398560 10 1 0 0.054054 -1.044036 -1.520736 11 6 0 1.445657 -0.678057 0.360310 12 6 0 1.430215 0.704711 0.371302 13 1 0 1.220110 -1.238791 1.278869 14 1 0 2.059553 -1.214880 -0.378306 15 1 0 2.033558 1.267677 -0.356297 16 1 0 1.188131 1.243983 1.298658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381737 0.000000 3 C 2.421220 2.828318 0.000000 4 C 1.397474 2.421064 1.381905 0.000000 5 H 1.101846 2.151612 3.398260 2.152152 0.000000 6 H 2.167798 1.100743 2.670173 2.761315 3.111997 7 H 3.408234 3.915988 1.098737 2.152887 4.283746 8 H 2.152038 3.397687 2.151742 1.101839 2.445456 9 H 2.152996 1.099010 3.916884 3.408590 2.476233 10 H 2.761651 2.672195 1.100781 2.167621 3.847773 11 C 3.048682 2.899013 2.117642 2.711643 3.901962 12 C 2.711054 2.120880 2.898385 3.045223 3.437302 13 H 3.339853 3.580730 2.397873 2.766618 4.006321 14 H 3.877083 3.565748 2.391370 3.401634 4.835757 15 H 3.398779 2.390182 3.572241 3.876863 4.155982 16 H 2.763719 2.406501 3.572785 3.328290 3.145941 6 7 8 9 10 6 H 0.000000 7 H 3.726475 0.000000 8 H 3.847732 2.476198 0.000000 9 H 1.852388 4.996241 4.283569 0.000000 10 H 2.094378 1.852640 3.111683 3.728927 0.000000 11 C 2.912678 2.572723 3.437163 3.683328 2.368298 12 C 2.369409 3.678201 3.894513 2.580495 2.920914 13 H 3.800215 2.538237 3.147739 4.354758 3.038980 14 H 3.241448 2.603375 4.161166 4.377010 2.314381 15 H 2.317205 4.381106 4.831722 2.601219 3.258584 16 H 3.045612 4.339861 3.987303 2.558219 3.803964 11 12 13 14 15 11 C 0.000000 12 C 1.382898 0.000000 13 H 1.099565 2.155231 0.000000 14 H 1.100273 2.154718 1.857812 0.000000 15 H 2.155234 1.100161 3.101265 2.482790 0.000000 16 H 2.154310 1.099731 2.483058 3.101224 1.858544 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 1.263848 0.684438 -0.285546 2 6 0 0.400776 1.409499 0.513571 3 6 0 0.366607 -1.418611 0.510980 4 6 0 1.246151 -0.712923 -0.287813 5 1 0 1.859691 1.202256 -1.054246 6 1 0 0.099595 1.044280 1.507322 7 1 0 0.240220 -2.500423 0.366304 8 1 0 1.826184 -1.242963 -1.060255 9 1 0 0.304503 2.495397 0.374357 10 1 0 0.079435 -1.050002 1.507663 11 6 0 -1.464930 -0.674543 -0.248127 12 6 0 -1.446941 0.708215 -0.256023 13 1 0 -1.319097 -1.232704 -1.184200 14 1 0 -2.015707 -1.212443 0.537946 15 1 0 -1.985324 1.270108 0.521648 16 1 0 -1.282564 1.250043 -1.198791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767093 3.8582292 2.4542101 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 142.2004268361 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\AM1\opteigen\KK_noeigen_but_et_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000019 -0.000772 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657543973 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.000057582 -0.000035906 0.000011809 2 6 0.000023719 0.000132962 -0.000015919 3 6 -0.000016688 0.000062888 -0.000044180 4 6 -0.000003912 -0.000006986 0.000052678 5 1 0.000022899 -0.000009086 0.000027103 6 1 0.000022782 -0.000008334 0.000007349 7 1 -0.000062989 -0.000142862 -0.000068611 8 1 -0.000025205 -0.000003738 -0.000024912 9 1 0.000092360 -0.000118921 0.000070996 10 1 0.000004670 -0.000012671 -0.000008485 11 6 0.000080468 -0.000007534 -0.000049725 12 6 -0.000085916 0.000026436 0.000052557 13 1 0.000041409 0.000068025 0.000141874 14 1 0.000007131 0.000004839 -0.000005817 15 1 0.000000566 0.000005594 0.000002239 16 1 -0.000043712 0.000045294 -0.000148956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148956 RMS 0.000058662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148128 RMS 0.000035411 Search for a saddle point. Step number 38 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15913 0.00542 0.01191 0.01273 0.02218 Eigenvalues --- 0.02261 0.02576 0.03044 0.03333 0.03433 Eigenvalues --- 0.05221 0.07369 0.07763 0.08157 0.08393 Eigenvalues --- 0.09430 0.09621 0.09954 0.10158 0.11148 Eigenvalues --- 0.11564 0.11685 0.13042 0.13693 0.15645 Eigenvalues --- 0.16074 0.25672 0.28261 0.35118 0.35987 Eigenvalues --- 0.37764 0.38580 0.40168 0.40299 0.40732 Eigenvalues --- 0.41157 0.45477 0.56306 0.60265 0.63027 Eigenvalues --- 0.81418 0.85854 Eigenvectors required to have negative eigenvalues: D19 D22 D18 A21 R11 1 0.32312 -0.31346 0.26759 0.24551 0.23582 D23 R10 D25 D17 A22 1 -0.22604 0.22488 0.20508 -0.20490 0.20299 RFO step: Lambda0=4.518836277D-10 Lambda=-3.04306147D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054098 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00009 0.00000 0.00033 0.00033 2.61143 R2 2.64084 0.00002 0.00000 0.00004 0.00004 2.64088 R3 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R4 2.08010 0.00000 0.00000 0.00000 0.00000 2.08010 R5 2.07683 -0.00006 0.00000 -0.00009 -0.00009 2.07674 R6 2.61142 0.00003 0.00000 0.00003 0.00003 2.61145 R7 2.07631 0.00007 0.00000 0.00010 0.00010 2.07641 R8 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08015 R9 2.08217 0.00000 0.00000 0.00002 0.00002 2.08219 R10 4.79657 0.00015 0.00000 -0.00114 -0.00114 4.79543 R11 4.83433 -0.00015 0.00000 -0.00259 -0.00259 4.83174 R12 2.61330 0.00001 0.00000 -0.00007 -0.00007 2.61323 R13 2.07788 0.00006 0.00000 0.00000 0.00000 2.07788 R14 2.07922 0.00001 0.00000 0.00000 0.00000 2.07921 R15 2.07900 0.00000 0.00000 0.00004 0.00004 2.07904 R16 2.07819 -0.00006 0.00000 -0.00017 -0.00017 2.07802 A1 2.11499 0.00003 0.00000 0.00016 0.00016 2.11515 A2 2.08823 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A3 2.06648 -0.00002 0.00000 -0.00010 -0.00010 2.06638 A4 2.11639 0.00000 0.00000 0.00001 0.00001 2.11640 A5 2.09433 0.00002 0.00000 -0.00002 -0.00002 2.09431 A6 2.00229 -0.00001 0.00000 0.00014 0.00014 2.00243 A7 2.09428 -0.00001 0.00000 -0.00019 -0.00019 2.09409 A8 2.11579 0.00002 0.00000 0.00030 0.00030 2.11609 A9 2.00305 -0.00001 0.00000 0.00011 0.00011 2.00315 A10 2.11501 0.00001 0.00000 0.00020 0.00020 2.11521 A11 2.06631 0.00000 0.00000 -0.00011 -0.00011 2.06620 A12 2.08821 0.00000 0.00000 -0.00006 -0.00006 2.08814 A13 1.22318 -0.00003 0.00000 0.00026 0.00026 1.22344 A14 1.21455 0.00000 0.00000 0.00047 0.00047 1.21502 A15 2.09553 -0.00003 0.00000 -0.00006 -0.00006 2.09547 A16 2.09373 0.00001 0.00000 0.00007 0.00007 2.09379 A17 2.01134 0.00002 0.00000 0.00030 0.00030 2.01164 A18 2.09472 0.00000 0.00000 -0.00008 -0.00008 2.09464 A19 2.09380 0.00000 0.00000 0.00014 0.00014 2.09394 A20 2.01251 -0.00001 0.00000 -0.00022 -0.00022 2.01229 A21 1.38470 0.00002 0.00000 0.00054 0.00054 1.38524 A22 1.37495 0.00001 0.00000 0.00052 0.00052 1.37547 D1 0.60281 -0.00001 0.00000 0.00083 0.00083 0.60364 D2 -2.95318 0.00000 0.00000 0.00123 0.00123 -2.95194 D3 -2.71729 -0.00002 0.00000 0.00100 0.00100 -2.71629 D4 0.00990 -0.00001 0.00000 0.00140 0.00140 0.01130 D5 -0.00219 0.00000 0.00000 -0.00025 -0.00025 -0.00244 D6 2.96189 0.00000 0.00000 -0.00008 -0.00008 2.96181 D7 -2.96743 0.00001 0.00000 -0.00042 -0.00042 -2.96785 D8 -0.00336 0.00002 0.00000 -0.00025 -0.00025 -0.00361 D9 1.51011 0.00000 0.00000 -0.00056 -0.00056 1.50955 D10 -2.02010 0.00001 0.00000 -0.00021 -0.00021 -2.02031 D11 2.94971 -0.00003 0.00000 -0.00029 -0.00029 2.94942 D12 -0.01217 -0.00003 0.00000 -0.00046 -0.00046 -0.01263 D13 -0.60580 -0.00001 0.00000 0.00034 0.00034 -0.60545 D14 2.71551 -0.00001 0.00000 0.00017 0.00017 2.71568 D15 -1.51323 0.00001 0.00000 -0.00005 -0.00005 -1.51328 D16 2.01683 -0.00001 0.00000 -0.00070 -0.00070 2.01613 D17 -0.77566 0.00000 0.00000 0.00018 0.00018 -0.77547 D18 0.78519 0.00000 0.00000 0.00002 0.00002 0.78521 D19 2.69323 0.00000 0.00000 -0.00014 -0.00014 2.69309 D20 -0.00431 0.00003 0.00000 0.00032 0.00032 -0.00400 D21 -0.00292 -0.00001 0.00000 -0.00099 -0.00099 -0.00391 D22 -2.70047 0.00002 0.00000 -0.00053 -0.00053 -2.70100 D23 2.33348 -0.00002 0.00000 -0.00082 -0.00082 2.33265 D24 -1.23351 -0.00001 0.00000 -0.00006 -0.00006 -1.23357 D25 -2.33583 -0.00003 0.00000 -0.00066 -0.00066 -2.33649 D26 1.22982 -0.00001 0.00000 -0.00025 -0.00025 1.22957 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-1.519122D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1007 -DE/DX = 0.0 ! ! R5 R(2,9) 1.099 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0987 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1018 -DE/DX = 0.0 ! ! R10 R(7,13) 2.5382 -DE/DX = 0.0001 ! ! R11 R(9,16) 2.5582 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.1003 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0997 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 121.1802 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6467 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.4006 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.2604 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9962 -DE/DX = 0.0 ! ! A6 A(6,2,9) 114.7227 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.9932 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.226 -DE/DX = 0.0 ! ! A9 A(7,3,10) 114.7662 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.1811 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.3908 -DE/DX = 0.0 ! ! A12 A(3,4,8) 119.6454 -DE/DX = 0.0 ! ! A13 A(3,7,13) 70.0832 -DE/DX = 0.0 ! ! A14 A(2,9,16) 69.5887 -DE/DX = 0.0 ! ! A15 A(12,11,13) 120.065 -DE/DX = 0.0 ! ! A16 A(12,11,14) 119.9616 -DE/DX = 0.0 ! ! A17 A(13,11,14) 115.2415 -DE/DX = 0.0 ! ! A18 A(11,12,15) 120.0188 -DE/DX = 0.0 ! ! A19 A(11,12,16) 119.9657 -DE/DX = 0.0 ! ! A20 A(15,12,16) 115.3084 -DE/DX = 0.0 ! ! A21 A(7,13,11) 79.3375 -DE/DX = 0.0 ! ! A22 A(9,16,12) 78.7788 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 34.5385 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -169.2047 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -155.6894 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 0.5674 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.1253 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 169.7036 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.0215 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.1925 -DE/DX = 0.0 ! ! D9 D(1,2,9,16) 86.5228 -DE/DX = 0.0 ! ! D10 D(6,2,9,16) -115.7435 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 169.0061 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.6972 -DE/DX = 0.0 ! ! D13 D(10,3,4,1) -34.7095 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 155.5872 -DE/DX = 0.0 ! ! D15 D(4,3,7,13) -86.7015 -DE/DX = 0.0 ! ! D16 D(10,3,7,13) 115.5559 -DE/DX = 0.0 ! ! D17 D(3,7,13,11) -44.4418 -DE/DX = 0.0 ! ! D18 D(2,9,16,12) 44.9878 -DE/DX = 0.0 ! ! D19 D(13,11,12,15) 154.3109 -DE/DX = 0.0 ! ! D20 D(13,11,12,16) -0.2472 -DE/DX = 0.0 ! ! D21 D(14,11,12,15) -0.1674 -DE/DX = 0.0 ! ! D22 D(14,11,12,16) -154.7255 -DE/DX = 0.0 ! ! D23 D(12,11,13,7) 133.6984 -DE/DX = 0.0 ! ! D24 D(14,11,13,7) -70.6747 -DE/DX = 0.0 ! ! D25 D(11,12,16,9) -133.8331 -DE/DX = 0.0 ! ! D26 D(15,12,16,9) 70.4637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273450 0.687760 0.171992 2 6 0 -0.344395 1.413132 -0.549042 3 6 0 -0.317008 -1.415050 -0.553069 4 6 0 -1.259189 -0.709641 0.171054 5 1 0 -1.930832 1.204672 0.889429 6 1 0 0.038707 1.050279 -1.515068 7 1 0 -0.205740 -2.497633 -0.401880 8 1 0 -1.903520 -1.240631 0.890036 9 1 0 -0.257736 2.498337 -0.398560 10 1 0 0.054054 -1.044036 -1.520736 11 6 0 1.445657 -0.678057 0.360310 12 6 0 1.430215 0.704711 0.371302 13 1 0 1.220110 -1.238791 1.278869 14 1 0 2.059553 -1.214880 -0.378306 15 1 0 2.033558 1.267677 -0.356297 16 1 0 1.188131 1.243983 1.298658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381737 0.000000 3 C 2.421220 2.828318 0.000000 4 C 1.397474 2.421064 1.381905 0.000000 5 H 1.101846 2.151612 3.398260 2.152152 0.000000 6 H 2.167798 1.100743 2.670173 2.761315 3.111997 7 H 3.408234 3.915988 1.098737 2.152887 4.283746 8 H 2.152038 3.397687 2.151742 1.101839 2.445456 9 H 2.152996 1.099010 3.916884 3.408590 2.476233 10 H 2.761651 2.672195 1.100781 2.167621 3.847773 11 C 3.048682 2.899013 2.117642 2.711643 3.901962 12 C 2.711054 2.120880 2.898385 3.045223 3.437302 13 H 3.339853 3.580730 2.397873 2.766618 4.006321 14 H 3.877083 3.565748 2.391370 3.401634 4.835757 15 H 3.398779 2.390182 3.572241 3.876863 4.155982 16 H 2.763719 2.406501 3.572785 3.328290 3.145941 6 7 8 9 10 6 H 0.000000 7 H 3.726475 0.000000 8 H 3.847732 2.476198 0.000000 9 H 1.852388 4.996241 4.283569 0.000000 10 H 2.094378 1.852640 3.111683 3.728927 0.000000 11 C 2.912678 2.572723 3.437163 3.683328 2.368298 12 C 2.369409 3.678201 3.894513 2.580495 2.920914 13 H 3.800215 2.538237 3.147739 4.354758 3.038980 14 H 3.241448 2.603375 4.161166 4.377010 2.314381 15 H 2.317205 4.381106 4.831722 2.601219 3.258584 16 H 3.045612 4.339861 3.987303 2.558219 3.803964 11 12 13 14 15 11 C 0.000000 12 C 1.382898 0.000000 13 H 1.099565 2.155231 0.000000 14 H 1.100273 2.154718 1.857812 0.000000 15 H 2.155234 1.100161 3.101265 2.482790 0.000000 16 H 2.154310 1.099731 2.483058 3.101224 1.858544 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 1.263848 0.684438 -0.285546 2 6 0 0.400776 1.409499 0.513571 3 6 0 0.366607 -1.418611 0.510980 4 6 0 1.246151 -0.712923 -0.287813 5 1 0 1.859691 1.202256 -1.054246 6 1 0 0.099595 1.044280 1.507322 7 1 0 0.240220 -2.500423 0.366304 8 1 0 1.826184 -1.242963 -1.060255 9 1 0 0.304503 2.495397 0.374357 10 1 0 0.079435 -1.050002 1.507663 11 6 0 -1.464930 -0.674543 -0.248127 12 6 0 -1.446941 0.708215 -0.256023 13 1 0 -1.319097 -1.232704 -1.184200 14 1 0 -2.015707 -1.212443 0.537946 15 1 0 -1.985324 1.270108 0.521648 16 1 0 -1.282564 1.250043 -1.198791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767093 3.8582292 2.4542101 ********************************************************************** 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 -1.17081 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32502 -0.32392 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169405 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168881 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165489 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878540 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 0.897645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878537 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897603 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890051 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212358 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211883 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 0.891949 0.000000 0.000000 0.000000 14 H 0.000000 0.895571 0.000000 0.000000 15 H 0.000000 0.000000 0.895196 0.000000 16 H 0.000000 0.000000 0.000000 0.892031 Mulliken charges: 1 1 C -0.164767 2 C -0.169405 3 C -0.168881 4 C -0.165489 5 H 0.121460 6 H 0.109904 7 H 0.102355 8 H 0.121463 9 H 0.102397 10 H 0.109949 11 C -0.212358 12 C -0.211883 13 H 0.108051 14 H 0.104429 15 H 0.104804 16 H 0.107969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043307 2 C 0.042897 3 C 0.043424 4 C -0.044026 11 C 0.000122 12 C 0.000890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= 0.0068 Z= 0.1267 Tot= 0.5603 N-N= 1.422004268361D+02 E-N=-2.403683069185D+02 KE=-2.140095552671D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RAM1|ZDO|C6H10|KK2311|03-Dec-2013|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||KK_but_et_noei gen_AM1||0,1|C,-1.273450007,0.6877602901,0.1719918294|C,-0.3443952307, 1.4131318932,-0.5490424073|C,-0.3170080296,-1.4150503396,-0.5530691505 |C,-1.2591891308,-0.709640624,0.1710538535|H,-1.9308315846,1.204672242 5,0.8894286316|H,0.0387074304,1.0502785579,-1.5150680398|H,-0.20573973 27,-2.4976326022,-0.4018803155|H,-1.9035200663,-1.2406312708,0.8900358 813|H,-0.2577363174,2.4983365269,-0.3985599706|H,0.0540542562,-1.04403 58763,-1.5207361664|C,1.4456570008,-0.678056653,0.3603102812|C,1.43021 46256,0.7047112679,0.3713016252|H,1.2201098774,-1.2387905512,1.2788685 025|H,2.0595527163,-1.2148796126,-0.3783063123|H,2.0335581617,1.267676 7854,-0.3562973625|H,1.1881312807,1.2439827057,1.2986581902||Version=E M64W-G09RevD.01|State=1-A|HF=0.1116575|RMSD=5.221e-009|RMSF=5.866e-005 |Dipole=0.2181673,0.0022949,-0.0315582|PG=C01 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:22:13 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\AM1\opteigen\KK_noeigen_but_et_AM1.chk" --------------------- KK_but_et_noeigen_AM1 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.273450007,0.6877602901,0.1719918294 C,0,-0.3443952307,1.4131318932,-0.5490424073 C,0,-0.3170080296,-1.4150503396,-0.5530691505 C,0,-1.2591891308,-0.709640624,0.1710538535 H,0,-1.9308315846,1.2046722425,0.8894286316 H,0,0.0387074304,1.0502785579,-1.5150680398 H,0,-0.2057397327,-2.4976326022,-0.4018803155 H,0,-1.9035200663,-1.2406312708,0.8900358813 H,0,-0.2577363174,2.4983365269,-0.3985599706 H,0,0.0540542562,-1.0440358763,-1.5207361664 C,0,1.4456570008,-0.678056653,0.3603102812 C,0,1.4302146256,0.7047112679,0.3713016252 H,0,1.2201098774,-1.2387905512,1.2788685025 H,0,2.0595527163,-1.2148796126,-0.3783063123 H,0,2.0335581617,1.2676767854,-0.3562973625 H,0,1.1881312807,1.2439827057,1.2986581902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 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) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.099 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(7,13) 2.5382 calculate D2E/DX2 analytically ! ! R11 R(9,16) 2.5582 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1003 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1802 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6467 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4006 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.2604 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9962 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 114.7227 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.9932 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.226 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 114.7662 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.1811 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.3908 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 119.6454 calculate D2E/DX2 analytically ! ! A13 A(3,7,13) 70.0832 calculate D2E/DX2 analytically ! ! A14 A(2,9,16) 69.5887 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 120.065 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 119.9616 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 115.2415 calculate D2E/DX2 analytically ! ! A18 A(11,12,15) 120.0188 calculate D2E/DX2 analytically ! ! A19 A(11,12,16) 119.9657 calculate D2E/DX2 analytically ! ! A20 A(15,12,16) 115.3084 calculate D2E/DX2 analytically ! ! A21 A(7,13,11) 79.3375 calculate D2E/DX2 analytically ! ! A22 A(9,16,12) 78.7788 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 34.5385 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -169.2047 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -155.6894 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 0.5674 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.1253 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 169.7036 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -170.0215 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.1925 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,16) 86.5228 calculate D2E/DX2 analytically ! ! D10 D(6,2,9,16) -115.7435 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 169.0061 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -0.6972 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,1) -34.7095 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 155.5872 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,13) -86.7015 calculate D2E/DX2 analytically ! ! D16 D(10,3,7,13) 115.5559 calculate D2E/DX2 analytically ! ! D17 D(3,7,13,11) -44.4418 calculate D2E/DX2 analytically ! ! D18 D(2,9,16,12) 44.9878 calculate D2E/DX2 analytically ! ! D19 D(13,11,12,15) 154.3109 calculate D2E/DX2 analytically ! ! D20 D(13,11,12,16) -0.2472 calculate D2E/DX2 analytically ! ! D21 D(14,11,12,15) -0.1674 calculate D2E/DX2 analytically ! ! D22 D(14,11,12,16) -154.7255 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,7) 133.6984 calculate D2E/DX2 analytically ! ! D24 D(14,11,13,7) -70.6747 calculate D2E/DX2 analytically ! ! D25 D(11,12,16,9) -133.8331 calculate D2E/DX2 analytically ! ! D26 D(15,12,16,9) 70.4637 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 -1.273450 0.687760 0.171992 2 6 0 -0.344395 1.413132 -0.549042 3 6 0 -0.317008 -1.415050 -0.553069 4 6 0 -1.259189 -0.709641 0.171054 5 1 0 -1.930832 1.204672 0.889429 6 1 0 0.038707 1.050279 -1.515068 7 1 0 -0.205740 -2.497633 -0.401880 8 1 0 -1.903520 -1.240631 0.890036 9 1 0 -0.257736 2.498337 -0.398560 10 1 0 0.054054 -1.044036 -1.520736 11 6 0 1.445657 -0.678057 0.360310 12 6 0 1.430215 0.704711 0.371302 13 1 0 1.220110 -1.238791 1.278869 14 1 0 2.059553 -1.214880 -0.378306 15 1 0 2.033558 1.267677 -0.356297 16 1 0 1.188131 1.243983 1.298658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381737 0.000000 3 C 2.421220 2.828318 0.000000 4 C 1.397474 2.421064 1.381905 0.000000 5 H 1.101846 2.151612 3.398260 2.152152 0.000000 6 H 2.167798 1.100743 2.670173 2.761315 3.111997 7 H 3.408234 3.915988 1.098737 2.152887 4.283746 8 H 2.152038 3.397687 2.151742 1.101839 2.445456 9 H 2.152996 1.099010 3.916884 3.408590 2.476233 10 H 2.761651 2.672195 1.100781 2.167621 3.847773 11 C 3.048682 2.899013 2.117642 2.711643 3.901962 12 C 2.711054 2.120880 2.898385 3.045223 3.437302 13 H 3.339853 3.580730 2.397873 2.766618 4.006321 14 H 3.877083 3.565748 2.391370 3.401634 4.835757 15 H 3.398779 2.390182 3.572241 3.876863 4.155982 16 H 2.763719 2.406501 3.572785 3.328290 3.145941 6 7 8 9 10 6 H 0.000000 7 H 3.726475 0.000000 8 H 3.847732 2.476198 0.000000 9 H 1.852388 4.996241 4.283569 0.000000 10 H 2.094378 1.852640 3.111683 3.728927 0.000000 11 C 2.912678 2.572723 3.437163 3.683328 2.368298 12 C 2.369409 3.678201 3.894513 2.580495 2.920914 13 H 3.800215 2.538237 3.147739 4.354758 3.038980 14 H 3.241448 2.603375 4.161166 4.377010 2.314381 15 H 2.317205 4.381106 4.831722 2.601219 3.258584 16 H 3.045612 4.339861 3.987303 2.558219 3.803964 11 12 13 14 15 11 C 0.000000 12 C 1.382898 0.000000 13 H 1.099565 2.155231 0.000000 14 H 1.100273 2.154718 1.857812 0.000000 15 H 2.155234 1.100161 3.101265 2.482790 0.000000 16 H 2.154310 1.099731 2.483058 3.101224 1.858544 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 1.263848 0.684438 -0.285546 2 6 0 0.400776 1.409499 0.513571 3 6 0 0.366607 -1.418611 0.510980 4 6 0 1.246151 -0.712923 -0.287813 5 1 0 1.859691 1.202256 -1.054246 6 1 0 0.099595 1.044280 1.507322 7 1 0 0.240220 -2.500423 0.366304 8 1 0 1.826184 -1.242963 -1.060255 9 1 0 0.304503 2.495397 0.374357 10 1 0 0.079435 -1.050002 1.507663 11 6 0 -1.464930 -0.674543 -0.248127 12 6 0 -1.446941 0.708215 -0.256023 13 1 0 -1.319097 -1.232704 -1.184200 14 1 0 -2.015707 -1.212443 0.537946 15 1 0 -1.985324 1.270108 0.521648 16 1 0 -1.282564 1.250043 -1.198791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767093 3.8582292 2.4542101 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 142.2004268361 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\AM1\opteigen\KK_noeigen_but_et_AM1.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) = 0.111657543974 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.87D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.70D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.40D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=5.36D-07 Max=4.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=7.78D-08 Max=6.83D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -1.17081 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32502 -0.32392 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169405 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168881 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165489 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878540 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 0.897645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878537 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897603 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890051 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212358 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211883 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 0.891949 0.000000 0.000000 0.000000 14 H 0.000000 0.895571 0.000000 0.000000 15 H 0.000000 0.000000 0.895196 0.000000 16 H 0.000000 0.000000 0.000000 0.892031 Mulliken charges: 1 1 C -0.164767 2 C -0.169405 3 C -0.168881 4 C -0.165489 5 H 0.121460 6 H 0.109904 7 H 0.102355 8 H 0.121463 9 H 0.102397 10 H 0.109949 11 C -0.212358 12 C -0.211883 13 H 0.108051 14 H 0.104429 15 H 0.104804 16 H 0.107969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043307 2 C 0.042897 3 C 0.043424 4 C -0.044026 11 C 0.000122 12 C 0.000890 APT charges: 1 1 C -0.168009 2 C -0.033416 3 C -0.032141 4 C -0.169892 5 H 0.101526 6 H 0.044822 7 H 0.067323 8 H 0.101539 9 H 0.067312 10 H 0.044958 11 C -0.130011 12 C -0.128192 13 H 0.052687 14 H 0.064391 15 H 0.064851 16 H 0.052211 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066483 2 C 0.078719 3 C 0.080140 4 C -0.068353 11 C -0.012933 12 C -0.011129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= 0.0068 Z= 0.1267 Tot= 0.5603 N-N= 1.422004268361D+02 E-N=-2.403683069229D+02 KE=-2.140095552600D+01 Exact polarizability: 66.763 0.120 74.356 -8.391 0.130 41.027 Approx polarizability: 55.347 0.106 63.264 -7.300 0.092 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1740 -7.0401 -3.4571 -0.0264 0.0013 0.0165 Low frequencies --- 4.2313 147.2294 246.6019 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3292324 1.4061561 1.2373974 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 -- -956.1740 147.2267 246.6019 Red. masses -- 6.2260 1.9527 4.8559 Frc consts -- 3.3538 0.0249 0.1740 IR Inten -- 5.6361 0.2692 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 6 0.31 0.08 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 -0.24 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.05 5 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 6 1 -0.27 -0.07 -0.16 -0.11 -0.12 0.01 0.08 0.14 0.02 7 1 0.07 -0.05 0.05 0.04 -0.03 -0.15 -0.24 0.15 -0.06 8 1 -0.12 0.05 -0.13 -0.01 0.09 -0.11 -0.22 0.04 -0.10 9 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 10 1 -0.26 0.08 -0.16 0.10 -0.12 -0.02 -0.07 0.14 -0.02 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 12 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.02 -0.23 -0.04 13 1 0.22 -0.06 0.09 -0.22 -0.23 0.29 -0.20 -0.27 0.02 14 1 0.21 -0.06 0.09 -0.01 0.27 0.37 -0.14 -0.14 0.03 15 1 0.22 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 16 1 0.22 0.06 0.08 0.21 -0.24 -0.29 0.19 -0.27 -0.02 4 5 6 A A A Frequencies -- 272.3144 389.6898 422.0507 Red. masses -- 2.8230 2.8258 2.0646 Frc consts -- 0.1233 0.2528 0.2167 IR Inten -- 0.4653 0.0432 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.15 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.02 -0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 1 -0.11 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.08 0.01 0.07 8 1 0.38 0.01 0.23 -0.11 0.12 -0.04 -0.39 0.01 -0.35 9 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 10 1 -0.12 -0.12 -0.14 -0.02 -0.47 0.02 0.28 0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.13 0.02 0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.03 -0.03 13 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.04 0.02 14 1 -0.03 0.00 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 0.01 0.06 0.06 -0.01 0.00 -0.20 0.05 -0.02 7 8 9 A A A Frequencies -- 505.9395 629.6232 685.4541 Red. masses -- 3.5549 2.0821 1.0990 Frc consts -- 0.5361 0.4863 0.3042 IR Inten -- 0.8473 0.5528 1.2967 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 -0.01 0.07 0.07 0.00 0.00 0.01 3 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 0.02 4 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 5 1 0.25 0.06 0.25 -0.24 -0.02 0.06 -0.03 0.00 0.00 6 1 -0.01 0.18 0.02 -0.08 0.48 0.19 0.01 -0.02 0.01 7 1 0.15 -0.01 0.23 -0.13 0.05 0.31 0.00 0.00 0.05 8 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 9 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 -0.01 0.00 0.05 10 1 0.02 0.18 -0.02 0.09 0.48 -0.19 0.01 0.03 0.01 11 6 -0.26 -0.03 -0.11 0.01 0.00 0.01 0.02 0.00 -0.06 12 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.03 0.00 -0.05 13 1 -0.23 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 14 1 -0.25 -0.03 -0.12 0.03 0.01 0.03 0.38 0.11 0.29 15 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.12 0.29 16 1 0.25 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.12 -0.06 10 11 12 A A A Frequencies -- 729.4460 816.6909 876.2987 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2669 0.3687 0.3671 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 0.02 0.02 0.01 0.00 0.00 2 6 0.00 -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 -0.08 0.02 -0.03 0.01 0.00 0.00 5 1 -0.31 -0.02 -0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 6 1 0.25 0.14 0.15 0.36 0.11 0.18 -0.04 0.01 -0.01 7 1 -0.34 0.11 -0.30 0.44 -0.13 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 -0.10 -0.31 -0.44 -0.12 -0.30 -0.01 0.00 -0.02 10 1 0.25 -0.14 0.15 -0.36 0.13 -0.18 -0.03 -0.01 -0.01 11 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.01 0.00 -0.02 12 6 -0.02 0.00 -0.02 -0.03 0.02 -0.02 0.01 0.00 -0.02 13 1 0.01 0.01 -0.02 0.04 -0.02 0.04 0.08 -0.42 0.26 14 1 0.01 -0.02 -0.02 0.04 0.03 0.04 -0.22 0.42 0.13 15 1 0.00 0.02 -0.02 -0.05 0.03 -0.04 -0.24 -0.42 0.13 16 1 0.01 -0.01 -0.02 -0.03 -0.01 -0.03 0.10 0.42 0.26 13 14 15 A A A Frequencies -- 916.1846 923.2230 938.4906 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5562 IR Inten -- 2.2804 29.2313 0.9494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 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 0.08 0.02 0.06 -0.38 -0.04 -0.32 -0.01 0.02 0.03 6 1 0.34 0.19 0.20 -0.25 0.00 -0.09 0.06 0.00 0.03 7 1 0.32 -0.05 0.02 0.37 -0.06 0.13 -0.01 0.01 -0.04 8 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.02 9 1 0.32 0.04 0.02 0.37 0.05 0.13 0.01 0.01 0.03 10 1 0.34 -0.20 0.19 -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 -0.05 0.15 14 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.43 0.04 -0.22 15 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.02 0.23 16 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.03 -0.14 16 17 18 A A A Frequencies -- 984.3557 992.5227 1046.3793 Red. masses -- 1.4584 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6403 2.4791 1.3769 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 0.03 -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 0.03 0.01 0.00 0.00 5 1 0.49 0.04 0.43 -0.02 -0.13 -0.12 -0.04 0.02 -0.02 6 1 0.17 0.02 0.07 0.29 -0.30 -0.06 -0.36 -0.09 -0.15 7 1 0.16 -0.02 0.05 -0.27 -0.10 0.42 0.27 -0.06 0.16 8 1 -0.48 0.05 -0.42 -0.02 0.13 -0.13 0.04 0.02 0.01 9 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.05 -0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.07 0.36 -0.10 0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 13 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 14 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 15 1 0.01 0.02 0.00 -0.12 -0.03 -0.05 0.32 0.06 0.17 16 1 0.04 0.00 0.00 -0.08 -0.01 -0.03 0.26 0.12 0.10 19 20 21 A A A Frequencies -- 1088.5006 1100.3982 1101.3276 Red. masses -- 1.5745 1.2434 1.3170 Frc consts -- 1.0991 0.8871 0.9412 IR Inten -- 0.1256 26.4691 8.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.08 -0.01 -0.01 -0.01 0.02 0.04 -0.03 2 6 -0.04 0.09 -0.05 0.08 0.05 0.05 -0.01 -0.04 0.00 3 6 0.04 0.09 0.05 0.03 0.02 0.03 0.08 -0.06 0.04 4 6 0.01 -0.06 -0.08 0.01 -0.03 -0.03 -0.02 0.02 0.00 5 1 -0.02 -0.21 -0.02 0.01 -0.03 -0.01 0.00 0.14 0.04 6 1 0.37 -0.23 -0.02 -0.41 -0.13 -0.16 0.04 0.13 0.07 7 1 0.22 0.11 -0.35 -0.05 0.04 -0.12 -0.46 0.03 -0.05 8 1 0.01 -0.21 0.02 0.01 -0.11 0.02 0.01 0.09 -0.03 9 1 -0.20 0.11 0.36 -0.42 -0.03 -0.09 0.19 -0.02 -0.07 10 1 -0.36 -0.22 0.02 -0.19 -0.05 -0.02 -0.38 0.19 -0.18 11 6 0.04 -0.01 0.01 0.00 0.00 0.01 0.09 -0.02 0.03 12 6 -0.04 -0.01 -0.01 0.07 0.01 0.03 -0.04 -0.01 -0.01 13 1 -0.19 0.01 -0.04 -0.17 0.08 -0.06 -0.45 0.10 -0.12 14 1 -0.11 0.04 -0.06 -0.14 0.03 -0.07 -0.40 0.14 -0.19 15 1 0.13 0.05 0.06 -0.40 -0.12 -0.20 0.08 0.04 0.03 16 1 0.21 0.01 0.05 -0.45 -0.11 -0.13 0.08 -0.02 0.01 22 23 24 A A A Frequencies -- 1170.6325 1208.3278 1268.0273 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1934 1.0292 1.1077 IR Inten -- 0.0809 0.2403 0.4090 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 -0.21 0.63 0.16 -0.26 0.56 0.22 6 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 7 1 -0.01 0.00 -0.02 -0.05 -0.06 0.11 0.00 -0.01 0.05 8 1 -0.01 0.00 0.00 -0.23 -0.62 0.16 0.27 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 -0.13 -0.17 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 -0.02 0.45 -0.16 0.03 -0.01 0.01 0.01 0.00 0.00 14 1 0.12 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 15 1 -0.13 -0.46 0.11 0.04 0.01 0.02 -0.05 -0.01 -0.02 16 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.7291 1370.9139 1393.0686 Red. masses -- 1.1959 1.2493 1.1026 Frc consts -- 1.2913 1.3834 1.2607 IR Inten -- 0.0216 0.4079 0.7245 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 0.01 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 0.14 -0.18 -0.13 -0.03 0.13 0.03 6 1 0.16 -0.19 -0.06 -0.14 0.36 0.14 -0.13 0.41 0.10 7 1 0.11 0.03 -0.11 -0.08 -0.04 0.23 0.21 0.02 -0.40 8 1 -0.09 -0.12 0.10 0.15 0.17 -0.13 0.04 0.13 -0.03 9 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 10 1 0.16 0.19 -0.06 -0.16 -0.36 0.14 0.14 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 0.38 -0.17 0.12 0.26 -0.12 0.07 0.16 -0.10 14 1 -0.08 0.39 0.16 0.02 0.26 0.17 -0.02 0.17 0.12 15 1 -0.09 -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 -0.06 0.16 0.09 28 29 30 A A A Frequencies -- 1395.6204 1484.1565 1540.6558 Red. masses -- 1.1157 1.8390 3.7970 Frc consts -- 1.2803 2.3867 5.3100 IR Inten -- 0.3001 0.9732 3.6790 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 -0.03 -0.01 3 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 4 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 5 1 -0.01 0.06 0.01 -0.09 0.07 0.12 0.11 -0.05 -0.06 6 1 -0.07 0.18 0.04 -0.02 0.42 0.07 0.19 0.02 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 0.12 0.05 -0.05 9 1 -0.10 0.01 0.17 -0.21 -0.03 0.43 0.21 0.00 -0.09 10 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 0.19 -0.03 0.08 11 6 0.01 0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 12 6 -0.01 0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 13 1 -0.17 -0.37 0.22 -0.08 -0.04 0.04 -0.29 -0.11 0.18 14 1 0.02 -0.36 -0.27 -0.05 -0.04 -0.10 -0.09 -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 -0.38 -0.21 -0.08 0.04 0.04 -0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.8586 1720.5111 3144.6195 Red. masses -- 6.6542 8.8672 1.0978 Frc consts -- 11.1955 15.4651 6.3963 IR Inten -- 3.8892 0.0623 0.0040 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 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 3 6 -0.20 -0.18 0.20 0.10 0.14 -0.12 0.00 -0.01 -0.01 4 6 0.23 0.20 -0.22 -0.14 -0.42 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 -0.01 0.01 -0.05 -0.04 0.06 6 1 0.07 0.21 -0.09 0.12 0.17 0.01 0.05 0.06 -0.17 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 8 1 -0.06 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 9 1 -0.04 -0.16 0.16 0.08 -0.11 -0.03 -0.01 0.09 -0.01 10 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.16 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 0.03 0.31 0.01 0.02 0.00 -0.06 13 1 0.01 -0.01 0.01 0.03 0.02 -0.19 0.05 -0.24 -0.37 14 1 0.05 -0.03 0.02 -0.13 0.04 0.14 0.25 0.26 -0.35 15 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.24 0.26 0.34 16 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 34 35 36 A A A Frequencies -- 3149.2018 3150.7040 3174.1584 Red. masses -- 1.0938 1.0913 1.1085 Frc consts -- 6.3913 6.3830 6.5802 IR Inten -- 2.9832 0.8358 7.6855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 0.04 -0.05 0.01 0.03 -0.03 0.00 -0.01 0.00 3 6 0.01 -0.03 -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 0.01 0.00 -0.01 5 1 0.16 0.14 -0.20 0.17 0.15 -0.22 -0.01 -0.01 0.01 6 1 -0.18 -0.19 0.57 -0.12 -0.13 0.39 0.01 0.01 -0.03 7 1 0.04 0.26 0.02 -0.04 -0.30 -0.02 0.00 -0.03 0.00 8 1 0.11 -0.11 -0.15 -0.20 0.18 0.26 -0.06 0.06 0.08 9 1 0.04 -0.34 0.02 0.03 -0.24 0.02 -0.01 0.07 -0.01 10 1 -0.14 0.16 0.47 0.15 -0.18 -0.52 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 -0.03 -0.04 0.01 -0.07 -0.11 0.04 -0.21 -0.32 14 1 0.04 0.04 -0.05 0.08 0.08 -0.11 0.29 0.30 -0.40 15 1 0.01 -0.01 -0.02 -0.08 0.09 0.11 0.27 -0.30 -0.39 16 1 0.00 0.01 -0.01 -0.02 -0.08 0.13 0.05 0.22 -0.34 37 38 39 A A A Frequencies -- 3174.6157 3183.4710 3187.1777 Red. masses -- 1.0852 1.0858 1.0506 Frc consts -- 6.4441 6.4834 6.2878 IR Inten -- 12.3001 42.2467 18.2480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 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 0.00 4 6 -0.02 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.34 -0.29 0.43 0.35 0.30 -0.45 -0.05 -0.04 0.06 6 1 -0.08 -0.08 0.25 0.07 0.07 -0.21 -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 0.32 -0.28 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 9 1 0.03 -0.22 0.02 -0.01 0.10 0.00 -0.01 0.08 -0.01 10 1 0.08 -0.09 -0.26 0.07 -0.08 -0.22 -0.02 0.02 0.06 11 6 0.00 0.00 0.01 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 0.01 -0.03 -0.05 -0.01 0.02 0.04 -0.08 0.28 0.48 14 1 0.03 0.03 -0.04 0.05 0.04 -0.07 0.19 0.17 -0.28 15 1 0.02 -0.02 -0.03 0.05 -0.05 -0.07 0.20 -0.20 -0.30 16 1 0.00 0.00 0.00 -0.01 -0.02 0.05 -0.09 -0.28 0.50 40 41 42 A A A Frequencies -- 3195.8252 3197.7878 3198.8500 Red. masses -- 1.0519 1.0531 1.0522 Frc consts -- 6.3298 6.3448 6.3437 IR Inten -- 2.7528 11.5279 33.0423 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 -0.04 -0.02 0.01 -0.04 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.01 0.01 0.03 -0.01 -0.02 -0.04 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 0.01 0.01 -0.01 -0.03 -0.03 0.04 6 1 -0.10 -0.14 0.32 -0.09 -0.13 0.30 -0.02 -0.02 0.07 7 1 0.04 0.32 0.05 -0.05 -0.42 -0.06 0.08 0.67 0.10 8 1 0.02 -0.02 -0.02 0.03 -0.03 -0.04 0.01 -0.01 -0.01 9 1 -0.05 0.59 -0.08 -0.05 0.59 -0.08 0.00 0.06 -0.01 10 1 0.05 -0.07 -0.18 -0.05 0.08 0.18 0.10 -0.15 -0.34 11 6 0.01 0.03 0.01 0.00 -0.02 -0.01 -0.01 -0.03 0.00 12 6 -0.01 0.02 -0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 13 1 0.05 -0.17 -0.30 -0.03 0.12 0.20 -0.05 0.17 0.30 14 1 -0.15 -0.14 0.22 0.09 0.09 -0.14 0.17 0.16 -0.24 15 1 0.12 -0.12 -0.18 -0.16 0.16 0.23 -0.12 0.13 0.18 16 1 -0.05 -0.14 0.25 0.05 0.15 -0.27 0.04 0.13 -0.23 ------------------- - 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 -- 412.35117 467.76412 735.36540 X 0.99962 0.00583 -0.02692 Y -0.00582 0.99998 0.00038 Z 0.02693 -0.00023 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18517 0.11778 Rotational constants (GHZ): 4.37671 3.85823 2.45421 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.1 (Joules/Mol) 88.86880 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.83 354.80 391.80 560.68 607.24 (Kelvin) 727.93 905.89 986.21 1049.51 1175.03 1260.80 1318.18 1328.31 1350.28 1416.27 1428.02 1505.50 1566.11 1583.23 1584.56 1684.28 1738.51 1824.41 1947.71 1972.44 2004.31 2007.98 2135.37 2216.66 2431.33 2475.43 4524.40 4530.99 4533.15 4566.90 4567.56 4580.30 4585.63 4598.07 4600.90 4602.43 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253279 Sum of electronic and thermal Energies= 0.259456 Sum of electronic and thermal Enthalpies= 0.260400 Sum of electronic and thermal Free Energies= 0.224019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.990 Vibration 1 0.617 1.906 2.708 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 0.207798D-51 -51.682359 -119.003029 Total V=0 0.287638D+14 13.458847 30.990140 Vib (Bot) 0.527350D-64 -64.277901 -148.005337 Vib (Bot) 1 0.137835D+01 0.139359 0.320887 Vib (Bot) 2 0.792711D+00 -0.100885 -0.232296 Vib (Bot) 3 0.708860D+00 -0.149440 -0.344097 Vib (Bot) 4 0.460805D+00 -0.336483 -0.774781 Vib (Bot) 5 0.415386D+00 -0.381548 -0.878548 Vib (Bot) 6 0.323131D+00 -0.490621 -1.129697 Vib (V=0) 0.729969D+01 0.863304 1.987832 Vib (V=0) 1 0.196624D+01 0.293636 0.676121 Vib (V=0) 2 0.143723D+01 0.157525 0.362714 Vib (V=0) 3 0.136746D+01 0.135914 0.312953 Vib (V=0) 4 0.117996D+01 0.071866 0.165478 Vib (V=0) 5 0.115003D+01 0.060711 0.139792 Vib (V=0) 6 0.109533D+01 0.039544 0.091052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129745 11.811675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057583 -0.000035906 0.000011810 2 6 0.000023720 0.000132961 -0.000015919 3 6 -0.000016687 0.000062888 -0.000044179 4 6 -0.000003913 -0.000006986 0.000052678 5 1 0.000022899 -0.000009086 0.000027103 6 1 0.000022781 -0.000008334 0.000007349 7 1 -0.000062989 -0.000142862 -0.000068611 8 1 -0.000025206 -0.000003738 -0.000024913 9 1 0.000092361 -0.000118921 0.000070996 10 1 0.000004671 -0.000012671 -0.000008485 11 6 0.000080467 -0.000007535 -0.000049725 12 6 -0.000085916 0.000026436 0.000052556 13 1 0.000041409 0.000068025 0.000141875 14 1 0.000007131 0.000004839 -0.000005817 15 1 0.000000567 0.000005594 0.000002239 16 1 -0.000043713 0.000045294 -0.000148956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148956 RMS 0.000058663 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148128 RMS 0.000035411 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 --- -0.27102 0.00519 0.01048 0.01264 0.01412 Eigenvalues --- 0.01882 0.02429 0.02904 0.03212 0.03406 Eigenvalues --- 0.03615 0.04257 0.05841 0.06670 0.07733 Eigenvalues --- 0.09045 0.09306 0.09381 0.10721 0.11104 Eigenvalues --- 0.11735 0.11920 0.12878 0.13152 0.14468 Eigenvalues --- 0.15391 0.18098 0.24727 0.32473 0.34483 Eigenvalues --- 0.35067 0.35383 0.35837 0.36407 0.37209 Eigenvalues --- 0.37331 0.37787 0.38544 0.56569 0.64124 Eigenvalues --- 0.67645 0.77326 Eigenvectors required to have negative eigenvalues: A22 A21 D19 D22 R10 1 0.28676 0.28626 0.26329 -0.26082 0.25437 R11 R12 D23 D25 R2 1 0.25409 -0.23981 -0.23340 0.23320 0.19128 Angle between quadratic step and forces= 48.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00540322 RMS(Int)= 0.00001563 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00009 0.00000 0.00023 0.00023 2.61134 R2 2.64084 0.00002 0.00000 0.00001 0.00001 2.64085 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 2.08010 0.00000 0.00000 0.00004 0.00004 2.08015 R5 2.07683 -0.00006 0.00000 -0.00024 -0.00023 2.07660 R6 2.61142 0.00003 0.00000 -0.00009 -0.00008 2.61134 R7 2.07631 0.00007 0.00000 0.00028 0.00028 2.07660 R8 2.08017 0.00000 0.00000 -0.00003 -0.00003 2.08015 R9 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R10 4.79657 0.00015 0.00000 0.01861 0.01861 4.81518 R11 4.83433 -0.00015 0.00000 -0.01916 -0.01916 4.81518 R12 2.61330 0.00001 0.00000 0.00003 0.00002 2.61332 R13 2.07788 0.00006 0.00000 0.00013 0.00013 2.07801 R14 2.07922 0.00001 0.00000 -0.00010 -0.00010 2.07911 R15 2.07900 0.00000 0.00000 0.00011 0.00011 2.07911 R16 2.07819 -0.00006 0.00000 -0.00018 -0.00018 2.07801 A1 2.11499 0.00003 0.00000 0.00007 0.00007 2.11507 A2 2.08823 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A3 2.06648 -0.00002 0.00000 -0.00014 -0.00013 2.06635 A4 2.11639 0.00000 0.00000 -0.00024 -0.00025 2.11615 A5 2.09433 0.00002 0.00000 0.00005 0.00006 2.09439 A6 2.00229 -0.00001 0.00000 0.00036 0.00036 2.00265 A7 2.09428 -0.00001 0.00000 0.00010 0.00011 2.09439 A8 2.11579 0.00002 0.00000 0.00036 0.00035 2.11615 A9 2.00305 -0.00001 0.00000 -0.00040 -0.00040 2.00265 A10 2.11501 0.00001 0.00000 0.00006 0.00006 2.11507 A11 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A12 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A13 1.22318 -0.00003 0.00000 -0.00425 -0.00425 1.21893 A14 1.21455 0.00000 0.00000 0.00439 0.00438 1.21893 A15 2.09553 -0.00003 0.00000 -0.00097 -0.00097 2.09456 A16 2.09373 0.00001 0.00000 0.00051 0.00051 2.09424 A17 2.01134 0.00002 0.00000 0.00065 0.00065 2.01199 A18 2.09472 0.00000 0.00000 -0.00049 -0.00048 2.09424 A19 2.09380 0.00000 0.00000 0.00076 0.00076 2.09456 A20 2.01251 -0.00001 0.00000 -0.00052 -0.00052 2.01199 A21 1.38470 0.00002 0.00000 -0.00485 -0.00486 1.37984 A22 1.37495 0.00001 0.00000 0.00490 0.00489 1.37984 D1 0.60281 -0.00001 0.00000 0.00138 0.00138 0.60419 D2 -2.95318 0.00000 0.00000 0.00193 0.00194 -2.95124 D3 -2.71729 -0.00002 0.00000 0.00078 0.00077 -2.71652 D4 0.00990 -0.00001 0.00000 0.00133 0.00134 0.01124 D5 -0.00219 0.00000 0.00000 0.00219 0.00219 0.00000 D6 2.96189 0.00000 0.00000 0.00278 0.00277 2.96466 D7 -2.96743 0.00001 0.00000 0.00277 0.00277 -2.96466 D8 -0.00336 0.00002 0.00000 0.00336 0.00336 0.00000 D9 1.51011 0.00000 0.00000 0.00138 0.00138 1.51149 D10 -2.02010 0.00001 0.00000 0.00177 0.00177 -2.01833 D11 2.94971 -0.00003 0.00000 0.00153 0.00153 2.95124 D12 -0.01217 -0.00003 0.00000 0.00093 0.00093 -0.01124 D13 -0.60580 -0.00001 0.00000 0.00161 0.00161 -0.60419 D14 2.71551 -0.00001 0.00000 0.00101 0.00101 2.71652 D15 -1.51323 0.00001 0.00000 0.00174 0.00174 -1.51149 D16 2.01683 -0.00001 0.00000 0.00150 0.00150 2.01833 D17 -0.77566 0.00000 0.00000 -0.00490 -0.00489 -0.78054 D18 0.78519 0.00000 0.00000 -0.00463 -0.00464 0.78055 D19 2.69323 0.00000 0.00000 0.00357 0.00357 2.69681 D20 -0.00431 0.00003 0.00000 0.00432 0.00432 0.00000 D21 -0.00292 -0.00001 0.00000 0.00292 0.00292 0.00000 D22 -2.70047 0.00002 0.00000 0.00367 0.00366 -2.69681 D23 2.33348 -0.00002 0.00000 0.00128 0.00127 2.33474 D24 -1.23351 -0.00001 0.00000 0.00189 0.00188 -1.23162 D25 -2.33583 -0.00003 0.00000 0.00107 0.00108 -2.33474 D26 1.22982 -0.00001 0.00000 0.00180 0.00180 1.23163 Item Value Threshold Converged? 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8,-0.00002290,0.00000909,-0.00002710,-0.00002278,0.00000833,-0.0000073 5,0.00006299,0.00014286,0.00006861,0.00002521,0.00000374,0.00002491,-0 .00009236,0.00011892,-0.00007100,-0.00000467,0.00001267,0.00000849,-0. 00008047,0.00000753,0.00004973,0.00008592,-0.00002644,-0.00005256,-0.0 0004141,-0.00006803,-0.00014187,-0.00000713,-0.00000484,0.00000582,-0. 00000057,-0.00000559,-0.00000224,0.00004371,-0.00004529,0.00014896|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:22:31 2013.