Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1204. 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 06-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1 \Cyclohexene.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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=3900000,71=2,75=-5,140=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; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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; 1/14=-1,18=20,19=15,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.63653 0.21914 -1.92414 C -4.12143 0.21914 -1.92414 C -3.5695 1.63021 -1.92414 C -4.11916 2.43475 -0.76348 C -5.63428 2.43541 -0.76397 C -6.18708 1.02479 -0.76526 H -2.4509 1.59622 -1.86143 H -3.74888 -0.3265 -1.01758 H -3.74613 -0.33072 -2.82605 H -6.00922 0.65216 -2.88952 H -6.01213 -0.83508 -1.86064 H -3.74662 1.99991 0.20113 H -3.74314 3.48889 -0.82547 H -6.00614 2.98201 -1.67029 H -7.30563 1.05985 -0.8302 H -3.83811 2.13585 -2.88869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.515 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1218 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1209 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5152 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1218 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.121 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5154 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1209 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1217 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1218 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1209 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1218 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.121 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3094 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4042 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5772 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4074 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 109.5749 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.4863 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3625 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.3968 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.5595 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.3908 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.5638 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 107.4839 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2413 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.59 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.4252 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 109.586 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.4158 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 107.5042 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.2657 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.4111 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.5868 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.4233 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.5746 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.5 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3744 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 109.3871 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 109.3914 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.2962 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 109.5686 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 109.5728 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.1928 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 65.8497 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -176.5618 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 65.8411 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -173.1163 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -55.5279 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -176.5529 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -55.5104 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 62.0781 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.0823 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) 176.4253 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -65.9498 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) 55.3933 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 176.4437 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -62.2133 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 55.2571 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 176.5953 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -65.7573 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -65.7889 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 55.5492 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 173.1966 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 176.6237 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -62.0382 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 55.6092 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -55.2366 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 65.7936 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -176.5742 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -176.5771 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -55.5468 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 62.0853 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 65.7833 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -173.1864 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -55.5543 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 55.2381 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -65.8064 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -65.785 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 173.1705 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 176.5828 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) 55.5383 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -55.1527 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) -176.4932 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 65.8893 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -55.4512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.636534 0.219135 -1.924139 2 6 0 -4.121428 0.219135 -1.924139 3 6 0 -3.569497 1.630213 -1.924139 4 6 0 -4.119160 2.434750 -0.763478 5 6 0 -5.634285 2.435411 -0.763967 6 6 0 -6.187085 1.024790 -0.765263 7 1 0 -2.450898 1.596222 -1.861425 8 1 0 -3.748879 -0.326499 -1.017577 9 1 0 -3.746134 -0.330724 -2.826049 10 1 0 -6.009222 0.652164 -2.889524 11 1 0 -6.012131 -0.835085 -1.860637 12 1 0 -3.746625 1.999905 0.201133 13 1 0 -3.743137 3.488887 -0.825473 14 1 0 -6.006140 2.982012 -1.670290 15 1 0 -7.305633 1.059851 -0.830201 16 1 0 -3.838115 2.135846 -2.888685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.355545 2.797928 2.164446 1.121761 2.164334 13 H 3.934882 3.470079 2.166076 1.120911 2.165649 14 H 2.799024 3.354112 2.798040 2.163908 1.121816 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 2.800110 2.469011 2.626293 3.820427 4.060531 13 H 3.471063 2.515007 3.820223 4.311814 4.176415 14 H 2.163916 3.820562 4.058018 4.173443 2.629588 15 H 1.120980 4.991950 3.821986 4.311281 2.467327 16 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.173797 0.000000 13 H 4.991656 1.808590 0.000000 14 H 3.821845 3.093892 2.468161 0.000000 15 H 2.515100 3.822812 4.311800 2.467617 0.000000 16 H 3.822258 3.094160 2.469126 2.626940 4.173584 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 -1.383114 0.398387 0.170886 2 6 0 -0.272526 1.354585 -0.213594 3 6 0 1.075843 0.855134 0.264131 4 6 0 1.354789 -0.544609 -0.245232 5 6 0 0.244567 -1.500976 0.139963 6 6 0 -1.104293 -1.001713 -0.336223 7 1 0 1.880820 1.550744 -0.088702 8 1 0 -0.252117 1.472718 -1.328937 9 1 0 -0.476900 2.364315 0.228344 10 1 0 -1.486226 0.376681 1.287701 11 1 0 -2.355680 0.763565 -0.250121 12 1 0 1.456477 -0.521528 -1.362136 13 1 0 2.327797 -0.910208 0.174331 14 1 0 0.225344 -1.619370 1.255348 15 1 0 -1.908792 -1.696842 0.018984 16 1 0 1.097681 0.855075 1.385600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7396409 4.4994255 2.6187995 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 146.5720607570 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=895192. 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(RPM6) = 0.125674937573 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0060 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=1.52D-02 Max=8.83D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.80D-04 Max=7.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.65D-05 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.63D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.27D-06 Max=1.33D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.67D-07 Max=2.30D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=5.43D-08 Max=2.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.48D-09 Max=4.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07840 -0.94528 -0.91457 -0.75933 -0.74425 Alpha occ. eigenvalues -- -0.66460 -0.58957 -0.54814 -0.52894 -0.50473 Alpha occ. eigenvalues -- -0.48521 -0.47531 -0.44895 -0.42534 -0.41450 Alpha occ. eigenvalues -- -0.39945 -0.29549 Alpha virt. eigenvalues -- -0.01371 0.14962 0.15628 0.16547 0.17221 Alpha virt. eigenvalues -- 0.17544 0.18838 0.20407 0.21014 0.21298 Alpha virt. eigenvalues -- 0.21739 0.22373 0.22564 0.22815 0.23250 Alpha virt. eigenvalues -- 0.23476 0.24202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.239586 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258403 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.248846 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.290682 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167906 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159529 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870375 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857655 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873883 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858667 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866201 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.868393 0.000000 0.000000 0.000000 14 H 0.000000 0.832692 0.000000 0.000000 15 H 0.000000 0.000000 0.882790 0.000000 16 H 0.000000 0.000000 0.000000 0.872085 Mulliken charges: 1 1 C -0.239586 2 C -0.258403 3 C -0.248846 4 C -0.290682 5 C -0.167906 6 C -0.159529 7 H 0.129625 8 H 0.142345 9 H 0.126117 10 H 0.141333 11 H 0.133799 12 H 0.147693 13 H 0.131607 14 H 0.167308 15 H 0.117210 16 H 0.127915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035546 2 C 0.010059 3 C 0.008693 4 C -0.011382 5 C -0.000598 6 C -0.042319 APT charges: 1 1 C -0.239586 2 C -0.258403 3 C -0.248846 4 C -0.290682 5 C -0.167906 6 C -0.159529 7 H 0.129625 8 H 0.142345 9 H 0.126117 10 H 0.141333 11 H 0.133799 12 H 0.147693 13 H 0.131607 14 H 0.167308 15 H 0.117210 16 H 0.127915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035546 2 C 0.010059 3 C 0.008693 4 C -0.011382 5 C -0.000598 6 C -0.042319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1441 Y= 1.3334 Z= 1.2407 Tot= 1.8270 N-N= 1.465720607570D+02 E-N=-2.515276454127D+02 KE=-2.092097681848D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.494 -8.783 29.731 7.751 -2.676 28.084 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 0.003253536 -0.026098120 0.031724286 2 6 0.011705064 -0.017050608 -0.003971507 3 6 0.012459250 0.005277640 -0.014193490 4 6 -0.009575147 0.019323823 0.023824639 5 6 0.005613890 -0.122825326 -0.044748934 6 6 -0.010576601 0.128863760 -0.060602211 7 1 -0.006092919 0.001659574 -0.002298834 8 1 -0.001287637 0.001183301 -0.006008864 9 1 -0.000537329 0.001193803 0.006408055 10 1 -0.002965148 -0.001051953 0.008771165 11 1 0.001029003 0.005066334 -0.002591931 12 1 -0.001864656 0.005085103 -0.004350374 13 1 -0.001171649 -0.006287917 0.003339362 14 1 -0.017695450 0.017230311 0.042015825 15 1 0.013360129 -0.009250120 0.018136707 16 1 0.004345665 -0.002319605 0.004546105 ------------------------------------------------------------------- Cartesian Forces: Max 0.128863760 RMS 0.030424176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097066295 RMS 0.013690000 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00384 0.00427 0.00782 0.01665 0.02199 Eigenvalues --- 0.02910 0.03041 0.03099 0.03415 0.03526 Eigenvalues --- 0.03848 0.04513 0.04761 0.04938 0.05922 Eigenvalues --- 0.06592 0.06788 0.07049 0.07236 0.07437 Eigenvalues --- 0.07779 0.09633 0.09763 0.12333 0.13668 Eigenvalues --- 0.16936 0.21635 0.23160 0.24448 0.24635 Eigenvalues --- 0.24736 0.24770 0.24846 0.25017 0.25326 Eigenvalues --- 0.26643 0.27372 0.33631 0.34794 0.37542 Eigenvalues --- 0.38967 0.47146 RFO step: Lambda=-8.17604277D-02 EMin= 3.84492756D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.04903525 RMS(Int)= 0.00594012 Iteration 2 RMS(Cart)= 0.00743743 RMS(Int)= 0.00161845 Iteration 3 RMS(Cart)= 0.00002304 RMS(Int)= 0.00161832 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00161832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01285 0.00000 0.02089 0.01997 2.88310 R2 2.86291 -0.00941 0.00000 -0.01037 -0.00975 2.85316 R3 2.11985 -0.00697 0.00000 -0.01123 -0.01123 2.10861 R4 2.11825 -0.00526 0.00000 -0.01430 -0.01430 2.10395 R5 2.86327 0.01483 0.00000 0.03038 0.02993 2.89320 R6 2.11983 -0.00586 0.00000 -0.01361 -0.01361 2.10623 R7 2.11838 -0.00592 0.00000 -0.01651 -0.01651 2.10186 R8 2.86376 0.01733 0.00000 0.02764 0.02697 2.89072 R9 2.11814 -0.00626 0.00000 -0.01588 -0.01588 2.10226 R10 2.11967 -0.00600 0.00000 -0.01978 -0.01978 2.09989 R11 2.86317 -0.00487 0.00000 -0.00113 -0.00019 2.86299 R12 2.11982 -0.00633 0.00000 -0.01154 -0.01154 2.10828 R13 2.11821 -0.00649 0.00000 -0.01713 -0.01713 2.10108 R14 2.86307 -0.09707 0.00000 -0.23352 -0.23297 2.63010 R15 2.11992 -0.01968 0.00000 -0.03653 -0.03653 2.08340 R16 2.11834 -0.01467 0.00000 -0.02118 -0.02118 2.09716 A1 1.94271 0.00043 0.00000 0.00744 0.00553 1.94824 A2 1.90946 0.00393 0.00000 0.00469 0.00475 1.91421 A3 1.91248 0.00032 0.00000 0.00498 0.00525 1.91773 A4 1.90952 -0.00920 0.00000 -0.04364 -0.04233 1.86719 A5 1.91244 0.00558 0.00000 0.02961 0.02929 1.94173 A6 1.87599 -0.00112 0.00000 -0.00360 -0.00357 1.87242 A7 1.94364 -0.00798 0.00000 -0.00404 -0.00517 1.93847 A8 1.90933 0.00322 0.00000 0.00396 0.00319 1.91253 A9 1.91217 0.00206 0.00000 0.00086 0.00215 1.91433 A10 1.90923 -0.00114 0.00000 -0.01372 -0.01265 1.89658 A11 1.91225 0.00662 0.00000 0.01826 0.01787 1.93012 A12 1.87595 -0.00260 0.00000 -0.00542 -0.00553 1.87042 A13 1.94153 -0.01787 0.00000 -0.04321 -0.04339 1.89814 A14 1.91271 0.00452 0.00000 0.00103 0.00030 1.91301 A15 1.90983 0.00708 0.00000 0.02538 0.02621 1.93604 A16 1.91264 0.00441 0.00000 0.00543 0.00615 1.91878 A17 1.90967 0.00664 0.00000 0.02076 0.02009 1.92976 A18 1.87630 -0.00428 0.00000 -0.00805 -0.00822 1.86808 A19 1.94195 0.00033 0.00000 -0.00022 -0.00159 1.94037 A20 1.90958 -0.00424 0.00000 -0.02663 -0.02612 1.88346 A21 1.91265 0.00632 0.00000 0.03239 0.03266 1.94531 A22 1.90980 0.00078 0.00000 0.00408 0.00475 1.91455 A23 1.91244 -0.00142 0.00000 -0.00152 -0.00183 1.91061 A24 1.87623 -0.00185 0.00000 -0.00848 -0.00840 1.86782 A25 1.94385 0.01381 0.00000 0.04100 0.03921 1.98306 A26 1.90917 0.01389 0.00000 0.05397 0.04830 1.95747 A27 1.90924 0.00171 0.00000 0.06460 0.05905 1.96829 A28 1.94248 0.02227 0.00000 0.07926 0.07687 2.01935 A29 1.91233 0.01134 0.00000 0.03802 0.03079 1.94312 A30 1.91241 -0.00108 0.00000 0.05541 0.04870 1.96111 D1 -0.96330 0.01150 0.00000 0.06659 0.06541 -0.89788 D2 1.14929 0.00707 0.00000 0.04943 0.04841 1.19770 D3 -3.08159 0.00700 0.00000 0.04569 0.04484 -3.03674 D4 1.14914 0.00287 0.00000 0.01986 0.01923 1.16838 D5 -3.02145 -0.00156 0.00000 0.00270 0.00223 -3.01922 D6 -0.96914 -0.00162 0.00000 -0.00104 -0.00134 -0.97048 D7 -3.08143 0.00400 0.00000 0.02114 0.02080 -3.06063 D8 -0.96884 -0.00043 0.00000 0.00399 0.00379 -0.96505 D9 1.08347 -0.00050 0.00000 0.00025 0.00023 1.08369 D10 0.96137 -0.01274 0.00000 -0.09884 -0.10006 0.86131 D11 3.07920 0.00809 0.00000 0.04818 0.04905 3.12825 D12 -1.15104 -0.01180 0.00000 -0.08040 -0.08180 -1.23284 D13 0.96679 0.00903 0.00000 0.06662 0.06731 1.03410 D14 3.07952 -0.00831 0.00000 -0.06776 -0.06906 3.01047 D15 -1.08583 0.01252 0.00000 0.07925 0.08005 -1.00578 D16 0.96442 0.00100 0.00000 0.01355 0.01150 0.97592 D17 3.08217 -0.00210 0.00000 -0.00717 -0.00809 3.07408 D18 -1.14768 -0.00050 0.00000 -0.00145 -0.00231 -1.15000 D19 -1.14823 0.00287 0.00000 0.02036 0.01912 -1.12911 D20 0.96952 -0.00023 0.00000 -0.00036 -0.00047 0.96904 D21 3.02285 0.00138 0.00000 0.00536 0.00530 3.02815 D22 3.08266 0.00283 0.00000 0.02430 0.02295 3.10561 D23 -1.08277 -0.00027 0.00000 0.00358 0.00336 -1.07941 D24 0.97056 0.00133 0.00000 0.00930 0.00913 0.97970 D25 -0.96406 -0.00122 0.00000 -0.01801 -0.01870 -0.98277 D26 1.14832 -0.00286 0.00000 -0.03078 -0.03083 1.11748 D27 -3.08180 -0.00389 0.00000 -0.03774 -0.03784 -3.11965 D28 -3.08185 0.00182 0.00000 0.00528 0.00451 -3.07734 D29 -0.96948 0.00018 0.00000 -0.00749 -0.00762 -0.97709 D30 1.08359 -0.00086 0.00000 -0.01445 -0.01463 1.06896 D31 1.14814 0.00054 0.00000 -0.00030 -0.00117 1.14697 D32 -3.02267 -0.00111 0.00000 -0.01307 -0.01329 -3.03596 D33 -0.96960 -0.00214 0.00000 -0.02003 -0.02031 -0.98991 D34 0.96409 0.00081 0.00000 -0.01370 -0.01252 0.95157 D35 -1.14854 -0.01955 0.00000 -0.15726 -0.15774 -1.30628 D36 -1.14816 0.00539 0.00000 0.01706 0.01796 -1.13020 D37 3.02240 -0.01496 0.00000 -0.12649 -0.12726 2.89514 D38 3.08195 0.00801 0.00000 0.02583 0.02643 3.10838 D39 0.96933 -0.01234 0.00000 -0.11772 -0.11879 0.85054 D40 -0.96260 0.00969 0.00000 0.07777 0.07840 -0.88420 D41 -3.08039 -0.01839 0.00000 -0.05910 -0.06204 3.14075 D42 1.14999 0.03716 0.00000 0.21512 0.21817 1.36816 D43 -0.96781 0.00908 0.00000 0.07824 0.07773 -0.89007 Item Value Threshold Converged? Maximum Force 0.097066 0.000450 NO RMS Force 0.013690 0.000300 NO Maximum Displacement 0.210744 0.001800 NO RMS Displacement 0.051391 0.001200 NO Predicted change in Energy=-4.705816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.629456 0.207575 -1.919718 2 6 0 -4.103794 0.208925 -1.925169 3 6 0 -3.554859 1.637755 -1.958743 4 6 0 -4.132013 2.414341 -0.773919 5 6 0 -5.646760 2.389334 -0.788852 6 6 0 -6.182838 1.105940 -0.839769 7 1 0 -2.444707 1.612846 -1.891419 8 1 0 -3.726547 -0.296649 -1.006291 9 1 0 -3.731765 -0.373569 -2.796612 10 1 0 -6.008990 0.597244 -2.893982 11 1 0 -6.006712 -0.834230 -1.810625 12 1 0 -3.757334 1.938939 0.163255 13 1 0 -3.778817 3.468578 -0.767730 14 1 0 -6.066042 3.057845 -1.558769 15 1 0 -7.292554 1.111930 -0.848977 16 1 0 -3.811708 2.139208 -2.916537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525673 0.000000 3 C 2.520097 1.531016 0.000000 4 C 2.902586 2.487978 1.529706 0.000000 5 C 2.457484 2.902782 2.511884 1.515027 0.000000 6 C 1.509827 2.511006 2.905374 2.433543 1.391788 7 H 3.481122 2.173637 1.112470 2.176741 3.474439 8 H 2.170174 1.114567 2.162998 2.750976 3.308928 9 H 2.169770 1.112257 2.186034 3.467553 3.915602 10 H 1.115830 2.172363 2.824906 3.364454 2.788256 11 H 1.113365 2.173106 3.484857 3.891333 3.400728 12 H 3.292604 2.733953 2.152808 1.115656 2.163168 13 H 3.922509 3.474279 2.195582 1.111846 2.157412 14 H 2.906016 3.478651 2.912503 2.184160 1.102487 15 H 2.174911 3.484508 3.934264 3.419199 2.084229 16 H 2.833560 2.189547 1.111214 2.183828 2.820820 6 7 8 9 10 6 C 0.000000 7 H 3.916189 0.000000 8 H 2.833434 2.464292 0.000000 9 H 3.467843 2.534114 1.791980 0.000000 10 H 2.123390 3.839360 3.093860 2.477440 0.000000 11 H 2.176658 4.322335 2.476913 2.521857 1.795212 12 H 2.753727 2.459880 2.523220 3.756216 4.027009 13 H 3.371433 2.546815 3.773139 4.345189 4.211790 14 H 2.083396 3.913150 4.126876 4.330786 2.800109 15 H 1.109771 4.983896 3.837349 4.321945 2.468701 16 H 3.317056 1.787908 3.096723 2.516907 2.684438 11 12 13 14 15 11 H 0.000000 12 H 4.079996 0.000000 13 H 4.956340 1.790807 0.000000 14 H 3.900667 3.089895 2.454759 0.000000 15 H 2.523033 3.769129 4.231635 2.407223 0.000000 16 H 3.857774 3.086776 2.526990 2.787373 4.176888 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 -1.320410 0.577714 0.144954 2 6 0 -0.080273 1.390116 -0.215242 3 6 0 1.191318 0.711274 0.300743 4 6 0 1.248568 -0.712897 -0.254648 5 6 0 0.002282 -1.493160 0.110410 6 6 0 -1.180058 -0.866512 -0.272287 7 1 0 2.083303 1.285342 -0.034518 8 1 0 -0.007390 1.489160 -1.323004 9 1 0 -0.171568 2.417533 0.200926 10 1 0 -1.465864 0.584681 1.251241 11 1 0 -2.223434 1.043399 -0.310313 12 1 0 1.338022 -0.645032 -1.364639 13 1 0 2.146672 -1.256490 0.111571 14 1 0 -0.000770 -1.800144 1.169291 15 1 0 -2.078903 -1.455782 0.004172 16 1 0 1.211372 0.698135 1.411698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7445723 4.6022360 2.6389019 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 147.0813831836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997747 -0.003515 0.001967 0.066968 Ang= -7.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.808287996071E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0038 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 0.008642855 -0.023812291 0.027775862 2 6 0.006947706 -0.007055336 -0.004225748 3 6 0.004588336 0.000489563 -0.004474158 4 6 -0.002641263 0.014433238 0.012511907 5 6 0.026691168 -0.053735410 -0.037666035 6 6 -0.030416567 0.056369905 -0.045808004 7 1 -0.003070912 0.001337528 -0.001512605 8 1 -0.000992079 -0.000586314 -0.003434209 9 1 0.000315867 0.001461702 0.003182149 10 1 -0.002099395 -0.000776646 0.003997487 11 1 0.000699076 0.002612184 -0.001286634 12 1 -0.001871321 0.004459889 -0.000475041 13 1 0.001096366 -0.003892748 0.000231398 14 1 -0.014232052 0.020798935 0.036707997 15 1 0.004993204 -0.010373292 0.011869079 16 1 0.001349010 -0.001730909 0.002606556 ------------------------------------------------------------------- Cartesian Forces: Max 0.056369905 RMS 0.017992275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029602098 RMS 0.006815708 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.48D-02 DEPred=-4.71D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 5.0454D-01 1.5118D+00 Trust test= 9.53D-01 RLast= 5.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00427 0.00801 0.01706 0.02201 Eigenvalues --- 0.02898 0.03041 0.03097 0.03406 0.03526 Eigenvalues --- 0.03835 0.04545 0.04762 0.04901 0.05874 Eigenvalues --- 0.06454 0.06785 0.07047 0.07206 0.07435 Eigenvalues --- 0.07747 0.09628 0.09743 0.12376 0.13628 Eigenvalues --- 0.16981 0.22315 0.23225 0.24277 0.24540 Eigenvalues --- 0.24736 0.24771 0.24845 0.25008 0.25627 Eigenvalues --- 0.26662 0.30347 0.34691 0.37426 0.38663 Eigenvalues --- 0.39064 0.48583 RFO step: Lambda=-2.11137789D-02 EMin= 3.85367983D-03 Quartic linear search produced a step of 0.78202. Iteration 1 RMS(Cart)= 0.06316046 RMS(Int)= 0.03388976 Iteration 2 RMS(Cart)= 0.02744738 RMS(Int)= 0.00591560 Iteration 3 RMS(Cart)= 0.00172306 RMS(Int)= 0.00558837 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00558837 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00558837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88310 0.00686 0.01562 -0.00049 0.01210 2.89520 R2 2.85316 -0.00288 -0.00762 -0.01232 -0.01885 2.83431 R3 2.10861 -0.00305 -0.00878 0.00641 -0.00238 2.10624 R4 2.10395 -0.00281 -0.01118 -0.00227 -0.01345 2.09050 R5 2.89320 0.00977 0.02340 -0.00188 0.01891 2.91211 R6 2.10623 -0.00290 -0.01064 -0.00083 -0.01148 2.09475 R7 2.10186 -0.00315 -0.01291 -0.00068 -0.01359 2.08827 R8 2.89072 0.00874 0.02109 -0.00430 0.01569 2.90642 R9 2.10226 -0.00319 -0.01241 0.00076 -0.01165 2.09061 R10 2.09989 -0.00334 -0.01547 -0.00170 -0.01717 2.08272 R11 2.86299 -0.00096 -0.00015 -0.01423 -0.01132 2.85167 R12 2.10828 -0.00293 -0.00902 0.00429 -0.00474 2.10355 R13 2.10108 -0.00334 -0.01340 -0.00240 -0.01580 2.08528 R14 2.63010 -0.02125 -0.18219 0.08783 -0.09130 2.53880 R15 2.08340 -0.00761 -0.02856 -0.01394 -0.04251 2.04089 R16 2.09716 -0.00515 -0.01657 -0.01512 -0.03169 2.06547 A1 1.94824 0.00015 0.00432 0.02141 0.02055 1.96879 A2 1.91421 0.00118 0.00371 -0.01095 -0.00578 1.90843 A3 1.91773 0.00105 0.00411 0.00227 0.00616 1.92390 A4 1.86719 -0.00553 -0.03310 -0.01739 -0.04765 1.81955 A5 1.94173 0.00366 0.02291 0.00717 0.02969 1.97142 A6 1.87242 -0.00072 -0.00279 -0.00438 -0.00723 1.86520 A7 1.93847 -0.00036 -0.00405 0.00745 -0.00020 1.93827 A8 1.91253 0.00025 0.00250 -0.00087 0.00032 1.91285 A9 1.91433 0.00031 0.00168 -0.00147 0.00349 1.91782 A10 1.89658 -0.00170 -0.00989 0.00391 -0.00365 1.89293 A11 1.93012 0.00233 0.01398 -0.00518 0.00859 1.93872 A12 1.87042 -0.00088 -0.00432 -0.00420 -0.00902 1.86140 A13 1.89814 -0.00650 -0.03393 0.00948 -0.02527 1.87286 A14 1.91301 0.00021 0.00024 -0.00538 -0.00633 1.90668 A15 1.93604 0.00406 0.02049 -0.00127 0.02086 1.95690 A16 1.91878 0.00134 0.00481 -0.00453 0.00231 1.92109 A17 1.92976 0.00273 0.01571 -0.00004 0.01396 1.94372 A18 1.86808 -0.00169 -0.00643 0.00136 -0.00529 1.86279 A19 1.94037 -0.00066 -0.00124 0.00003 -0.00313 1.93723 A20 1.88346 -0.00364 -0.02043 -0.00404 -0.02305 1.86041 A21 1.94531 0.00523 0.02554 0.00641 0.03133 1.97665 A22 1.91455 0.00124 0.00372 -0.01041 -0.00566 1.90889 A23 1.91061 -0.00091 -0.00143 0.01513 0.01276 1.92337 A24 1.86782 -0.00133 -0.00657 -0.00811 -0.01441 1.85341 A25 1.98306 0.00514 0.03066 0.02522 0.04540 2.02846 A26 1.95747 0.00807 0.03777 0.04499 0.05698 2.01445 A27 1.96829 0.00483 0.04618 0.08566 0.11001 2.07831 A28 2.01935 0.00996 0.06011 0.02244 0.07217 2.09152 A29 1.94312 0.00549 0.02407 0.03230 0.03343 1.97655 A30 1.96111 0.00389 0.03809 0.07146 0.08819 2.04930 D1 -0.89788 0.00800 0.05115 0.03545 0.08454 -0.81334 D2 1.19770 0.00581 0.03786 0.04447 0.08008 1.27778 D3 -3.03674 0.00507 0.03507 0.03801 0.07137 -2.96538 D4 1.16838 0.00199 0.01504 0.02008 0.03429 1.20267 D5 -3.01922 -0.00020 0.00174 0.02910 0.02983 -2.98939 D6 -0.97048 -0.00094 -0.00104 0.02264 0.02112 -0.94936 D7 -3.06063 0.00244 0.01626 0.00957 0.02569 -3.03495 D8 -0.96505 0.00025 0.00297 0.01859 0.02123 -0.94382 D9 1.08369 -0.00049 0.00018 0.01213 0.01251 1.09621 D10 0.86131 -0.01339 -0.07825 -0.11473 -0.19319 0.66812 D11 3.12825 0.00650 0.03836 0.03914 0.07927 -3.07567 D12 -1.23284 -0.01142 -0.06397 -0.10275 -0.16770 -1.40054 D13 1.03410 0.00847 0.05264 0.05112 0.10476 1.13886 D14 3.01047 -0.00927 -0.05400 -0.09109 -0.14611 2.86435 D15 -1.00578 0.01063 0.06260 0.06278 0.12634 -0.87943 D16 0.97592 0.00087 0.00900 0.02167 0.02595 1.00187 D17 3.07408 -0.00134 -0.00633 0.01870 0.01012 3.08420 D18 -1.15000 -0.00083 -0.00181 0.01626 0.01228 -1.13772 D19 -1.12911 0.00189 0.01495 0.01559 0.02803 -1.10109 D20 0.96904 -0.00032 -0.00037 0.01262 0.01220 0.98124 D21 3.02815 0.00019 0.00415 0.01018 0.01436 3.04252 D22 3.10561 0.00263 0.01795 0.02132 0.03624 -3.14133 D23 -1.07941 0.00042 0.00262 0.01835 0.02042 -1.05900 D24 0.97970 0.00094 0.00714 0.01591 0.02258 1.00228 D25 -0.98277 -0.00270 -0.01463 -0.01536 -0.03176 -1.01453 D26 1.11748 -0.00389 -0.02411 -0.03072 -0.05476 1.06272 D27 -3.11965 -0.00477 -0.02960 -0.03940 -0.06912 3.09442 D28 -3.07734 0.00023 0.00353 -0.01189 -0.01024 -3.08758 D29 -0.97709 -0.00096 -0.00596 -0.02726 -0.03324 -1.01034 D30 1.06896 -0.00183 -0.01144 -0.03593 -0.04759 1.02137 D31 1.14697 -0.00018 -0.00091 -0.01075 -0.01377 1.13320 D32 -3.03596 -0.00137 -0.01039 -0.02612 -0.03677 -3.07274 D33 -0.98991 -0.00225 -0.01588 -0.03479 -0.05112 -1.04103 D34 0.95157 -0.00110 -0.00979 -0.06160 -0.06816 0.88340 D35 -1.30628 -0.01970 -0.12336 -0.24480 -0.36726 -1.67354 D36 -1.13020 0.00303 0.01405 -0.04988 -0.03425 -1.16446 D37 2.89514 -0.01556 -0.09952 -0.23308 -0.33336 2.56178 D38 3.10838 0.00445 0.02067 -0.04285 -0.02089 3.08749 D39 0.85054 -0.01414 -0.09289 -0.22605 -0.32000 0.53054 D40 -0.88420 0.00925 0.06131 0.11802 0.18132 -0.70288 D41 3.14075 -0.01166 -0.04852 -0.01816 -0.07554 3.06521 D42 1.36816 0.02960 0.17062 0.28154 0.46360 1.83176 D43 -0.89007 0.00869 0.06079 0.14536 0.20674 -0.68333 Item Value Threshold Converged? Maximum Force 0.029602 0.000450 NO RMS Force 0.006816 0.000300 NO Maximum Displacement 0.526016 0.001800 NO RMS Displacement 0.084535 0.001200 NO Predicted change in Energy=-4.277846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.618923 0.175819 -1.918510 2 6 0 -4.086975 0.195291 -1.915829 3 6 0 -3.551506 1.638070 -1.995900 4 6 0 -4.137328 2.410459 -0.801872 5 6 0 -5.645888 2.382146 -0.827258 6 6 0 -6.214605 1.173391 -0.970056 7 1 0 -2.447165 1.621215 -1.932212 8 1 0 -3.710883 -0.267263 -0.981294 9 1 0 -3.701852 -0.418475 -2.750181 10 1 0 -5.990450 0.493688 -2.920108 11 1 0 -5.988719 -0.853198 -1.750707 12 1 0 -3.773845 1.898339 0.117212 13 1 0 -3.776784 3.451372 -0.737160 14 1 0 -6.118111 3.241239 -1.280414 15 1 0 -7.305077 1.120876 -0.917469 16 1 0 -3.806788 2.123045 -2.952099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532074 0.000000 3 C 2.533452 1.541022 0.000000 4 C 2.904414 2.480001 1.538011 0.000000 5 C 2.461592 2.897849 2.511137 1.509039 0.000000 6 C 1.499850 2.525465 2.891432 2.423572 1.343473 7 H 3.485600 2.173132 1.106304 2.181107 3.468684 8 H 2.171477 1.108494 2.164513 2.717396 3.284408 9 H 2.172561 1.105066 2.195660 3.462430 3.914126 10 H 1.114572 2.172748 2.848195 3.405143 2.839897 11 H 1.106247 2.177895 3.493786 3.870322 3.381972 12 H 3.242769 2.670520 2.140658 1.113149 2.151892 13 H 3.939328 3.476714 2.218838 1.103485 2.155205 14 H 3.170671 3.715786 3.109588 2.200614 1.079994 15 H 2.176771 3.494226 3.939518 3.422137 2.086108 16 H 2.853739 2.206489 1.102128 2.194388 2.822121 6 7 8 9 10 6 C 0.000000 7 H 3.914063 0.000000 8 H 2.888639 2.463245 0.000000 9 H 3.466527 2.530544 1.775362 0.000000 10 H 2.077244 3.847353 3.087794 2.469533 0.000000 11 H 2.183461 4.324150 2.474642 2.533316 1.783704 12 H 2.768576 2.457034 2.429096 3.687106 4.013937 13 H 3.344608 2.558419 3.727222 4.362750 4.291092 14 H 2.093234 4.065116 4.265420 4.625152 3.202176 15 H 1.093002 4.987921 3.853471 4.325698 2.476322 16 H 3.260049 1.772167 3.099491 2.551688 2.724740 11 12 13 14 15 11 H 0.000000 12 H 3.995716 0.000000 13 H 4.944618 1.772532 0.000000 14 H 4.123388 3.041763 2.412694 0.000000 15 H 2.514767 3.760932 4.232324 2.456940 0.000000 16 H 3.881004 3.077701 2.582887 3.063838 4.169183 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 -1.340343 0.566150 0.112676 2 6 0 -0.096710 1.398221 -0.216391 3 6 0 1.177404 0.733115 0.339500 4 6 0 1.256234 -0.679701 -0.263173 5 6 0 0.024395 -1.482181 0.077119 6 6 0 -1.156328 -0.893863 -0.177235 7 1 0 2.060621 1.325624 0.034918 8 1 0 0.007582 1.492103 -1.315967 9 1 0 -0.214896 2.423292 0.179124 10 1 0 -1.531524 0.606049 1.210004 11 1 0 -2.230524 0.995798 -0.384078 12 1 0 1.319960 -0.551316 -1.367055 13 1 0 2.164471 -1.230687 0.035488 14 1 0 0.114660 -2.127151 0.938660 15 1 0 -2.060007 -1.484714 -0.007201 16 1 0 1.181749 0.700558 1.441138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7235600 4.6352621 2.6212034 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 147.1295225508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.006140 0.000758 -0.009072 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.386424030925E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0018 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 0.008221521 -0.014331535 0.016436624 2 6 0.002903746 -0.000611253 -0.003365033 3 6 0.001150876 -0.002844474 0.002830728 4 6 0.001367489 0.007114927 0.005253319 5 6 0.027434958 -0.010320670 -0.026115062 6 6 -0.029356460 0.012296094 -0.028920909 7 1 -0.000265931 0.001418003 -0.001081519 8 1 -0.000307898 -0.001533907 -0.000838645 9 1 0.000735738 0.000955183 0.000170393 10 1 -0.000878052 -0.002209161 -0.000590609 11 1 0.000178127 0.000562481 0.000690036 12 1 -0.001610065 0.003828412 0.002458087 13 1 0.002308053 -0.001009559 -0.002629026 14 1 -0.009370200 0.013580031 0.029304993 15 1 -0.001369260 -0.005949557 0.006144235 16 1 -0.001142642 -0.000945015 0.000252387 ------------------------------------------------------------------- Cartesian Forces: Max 0.029356460 RMS 0.010518778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018878858 RMS 0.004243696 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.22D-02 DEPred=-4.28D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 8.4853D-01 2.7923D+00 Trust test= 9.86D-01 RLast= 9.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00427 0.00812 0.01679 0.02206 Eigenvalues --- 0.02794 0.03018 0.03087 0.03320 0.03522 Eigenvalues --- 0.03574 0.04579 0.04676 0.04810 0.05697 Eigenvalues --- 0.06284 0.06777 0.07044 0.07125 0.07430 Eigenvalues --- 0.07646 0.09613 0.09644 0.12347 0.13510 Eigenvalues --- 0.16939 0.22295 0.23226 0.24276 0.24536 Eigenvalues --- 0.24736 0.24770 0.24844 0.24980 0.25614 Eigenvalues --- 0.26659 0.30441 0.34617 0.37402 0.38846 Eigenvalues --- 0.41958 0.51016 RFO step: Lambda=-1.84308629D-02 EMin= 3.85996959D-03 Quartic linear search produced a step of 1.41533. Iteration 1 RMS(Cart)= 0.06818036 RMS(Int)= 0.10670877 Iteration 2 RMS(Cart)= 0.04476876 RMS(Int)= 0.05491656 Iteration 3 RMS(Cart)= 0.03500650 RMS(Int)= 0.01589845 Iteration 4 RMS(Cart)= 0.00419743 RMS(Int)= 0.01506851 Iteration 5 RMS(Cart)= 0.00007965 RMS(Int)= 0.01506819 Iteration 6 RMS(Cart)= 0.00000242 RMS(Int)= 0.01506819 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.01506819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89520 0.00378 0.01712 -0.00572 0.00380 2.89900 R2 2.83431 0.00378 -0.02669 0.01468 -0.01032 2.82399 R3 2.10624 0.00019 -0.00336 0.00963 0.00626 2.11250 R4 2.09050 -0.00048 -0.01904 0.01230 -0.00674 2.08377 R5 2.91211 0.00466 0.02676 -0.02223 -0.00436 2.90775 R6 2.09475 -0.00017 -0.01624 0.00998 -0.00626 2.08849 R7 2.08827 -0.00040 -0.01923 0.01462 -0.00462 2.08366 R8 2.90642 0.00300 0.02221 -0.01873 0.00270 2.90912 R9 2.09061 -0.00035 -0.01649 0.01129 -0.00520 2.08541 R10 2.08272 -0.00037 -0.02430 0.02152 -0.00278 2.07994 R11 2.85167 0.00155 -0.01601 -0.00888 -0.01724 2.83443 R12 2.10355 -0.00026 -0.00670 0.01140 0.00470 2.10824 R13 2.08528 -0.00035 -0.02236 0.01427 -0.00809 2.07720 R14 2.53880 0.01450 -0.12922 0.12612 0.00621 2.54500 R15 2.04089 0.00260 -0.06016 0.04357 -0.01659 2.02430 R16 2.06547 0.00195 -0.04485 0.01705 -0.02780 2.03768 A1 1.96879 0.00002 0.02908 0.00521 0.02479 1.99358 A2 1.90843 -0.00081 -0.00818 -0.01036 -0.01336 1.89507 A3 1.92390 0.00102 0.00873 -0.00467 0.00234 1.92624 A4 1.81955 -0.00104 -0.06743 0.05041 -0.01291 1.80663 A5 1.97142 0.00110 0.04202 -0.03070 0.01209 1.98352 A6 1.86520 -0.00052 -0.01023 -0.00747 -0.01837 1.84683 A7 1.93827 0.00250 -0.00028 0.00155 -0.00806 1.93020 A8 1.91285 -0.00044 0.00046 0.00523 0.00452 1.91738 A9 1.91782 -0.00088 0.00494 -0.00875 0.00282 1.92064 A10 1.89293 -0.00151 -0.00517 0.01490 0.01372 1.90665 A11 1.93872 0.00013 0.01216 -0.01490 -0.00121 1.93750 A12 1.86140 0.00006 -0.01277 0.00258 -0.01161 1.84979 A13 1.87286 0.00041 -0.03577 0.04029 0.00284 1.87570 A14 1.90668 -0.00064 -0.00895 0.02057 0.01039 1.91707 A15 1.95690 0.00044 0.02952 -0.04165 -0.00992 1.94697 A16 1.92109 -0.00081 0.00327 -0.00251 0.00475 1.92585 A17 1.94372 0.00054 0.01976 -0.02068 -0.00417 1.93955 A18 1.86279 -0.00001 -0.00749 0.00423 -0.00348 1.85931 A19 1.93723 -0.00067 -0.00443 0.00277 -0.00104 1.93620 A20 1.86041 -0.00132 -0.03263 0.03376 0.00452 1.86492 A21 1.97665 0.00202 0.04435 -0.03744 0.00215 1.97880 A22 1.90889 0.00017 -0.00801 -0.02322 -0.03042 1.87847 A23 1.92337 0.00038 0.01805 0.02340 0.03932 1.96268 A24 1.85341 -0.00068 -0.02040 0.00048 -0.01914 1.83428 A25 2.02846 0.00151 0.06426 0.03587 0.06111 2.08957 A26 2.01445 0.00269 0.08064 -0.00525 0.00266 2.01711 A27 2.07831 0.00257 0.15571 0.00382 0.09159 2.16989 A28 2.09152 -0.00003 0.10214 -0.02904 0.04447 2.13599 A29 1.97655 0.00291 0.04732 0.02285 0.01744 1.99399 A30 2.04930 0.00390 0.12482 0.01110 0.08409 2.13339 D1 -0.81334 0.00370 0.11965 -0.03093 0.08645 -0.72690 D2 1.27778 0.00311 0.11334 -0.00803 0.10133 1.37911 D3 -2.96538 0.00242 0.10101 -0.00693 0.09153 -2.87384 D4 1.20267 0.00191 0.04853 0.02782 0.07637 1.27904 D5 -2.98939 0.00132 0.04222 0.05072 0.09126 -2.89813 D6 -0.94936 0.00063 0.02989 0.05182 0.08146 -0.86790 D7 -3.03495 0.00139 0.03636 0.00985 0.04773 -2.98722 D8 -0.94382 0.00080 0.03004 0.03275 0.06261 -0.88121 D9 1.09621 0.00011 0.01771 0.03385 0.05282 1.14902 D10 0.66812 -0.00888 -0.27343 -0.02338 -0.28919 0.37893 D11 -3.07567 0.00352 0.11219 -0.01037 0.10463 -2.97104 D12 -1.40054 -0.00727 -0.23735 -0.04470 -0.27773 -1.67827 D13 1.13886 0.00512 0.14827 -0.03170 0.11608 1.25494 D14 2.86435 -0.00657 -0.20680 -0.05076 -0.25402 2.61033 D15 -0.87943 0.00582 0.17882 -0.03775 0.13979 -0.73964 D16 1.00187 0.00114 0.03672 0.01961 0.04800 1.04987 D17 3.08420 0.00006 0.01432 0.05117 0.06123 -3.13776 D18 -1.13772 -0.00010 0.01738 0.04421 0.05748 -1.08023 D19 -1.10109 0.00112 0.03967 0.00260 0.03857 -1.06252 D20 0.98124 0.00003 0.01726 0.03417 0.05179 1.03303 D21 3.04252 -0.00013 0.02033 0.02721 0.04805 3.09056 D22 -3.14133 0.00187 0.05130 -0.00101 0.04513 -3.09620 D23 -1.05900 0.00079 0.02890 0.03056 0.05835 -1.00065 D24 1.00228 0.00063 0.03196 0.02360 0.05461 1.05688 D25 -1.01453 -0.00134 -0.04495 0.04674 -0.00160 -1.01612 D26 1.06272 -0.00230 -0.07751 0.04067 -0.03602 1.02670 D27 3.09442 -0.00285 -0.09782 0.04200 -0.05532 3.03911 D28 -3.08758 -0.00037 -0.01449 -0.00026 -0.01851 -3.10609 D29 -1.01034 -0.00133 -0.04705 -0.00633 -0.05294 -1.06327 D30 1.02137 -0.00188 -0.06736 -0.00500 -0.07223 0.94913 D31 1.13320 -0.00017 -0.01948 0.00898 -0.01461 1.11859 D32 -3.07274 -0.00114 -0.05204 0.00291 -0.04904 -3.12177 D33 -1.04103 -0.00168 -0.07236 0.00425 -0.06833 -1.10937 D34 0.88340 -0.00200 -0.09647 -0.09821 -0.19404 0.68937 D35 -1.67354 -0.01379 -0.51980 -0.15480 -0.66066 -2.33420 D36 -1.16446 -0.00009 -0.04848 -0.12696 -0.18068 -1.34513 D37 2.56178 -0.01188 -0.47181 -0.18355 -0.64730 1.91449 D38 3.08749 0.00041 -0.02957 -0.12741 -0.16142 2.92607 D39 0.53054 -0.01138 -0.45290 -0.18399 -0.62804 -0.09749 D40 -0.70288 0.00662 0.25662 0.07644 0.33924 -0.36364 D41 3.06521 -0.00587 -0.10692 0.05981 -0.06237 3.00283 D42 1.83176 0.01888 0.65615 0.13261 0.81721 2.64897 D43 -0.68333 0.00639 0.29261 0.11598 0.41560 -0.26773 Item Value Threshold Converged? Maximum Force 0.018879 0.000450 NO RMS Force 0.004244 0.000300 NO Maximum Displacement 1.052365 0.001800 NO RMS Displacement 0.138179 0.001200 NO Predicted change in Energy=-3.541822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.608621 0.151310 -1.942677 2 6 0 -4.075804 0.180782 -1.887716 3 6 0 -3.556939 1.622789 -2.025689 4 6 0 -4.136584 2.436558 -0.854509 5 6 0 -5.635920 2.395876 -0.863821 6 6 0 -6.270886 1.250028 -1.176242 7 1 0 -2.454034 1.629158 -1.988523 8 1 0 -3.726361 -0.241810 -0.928169 9 1 0 -3.656867 -0.467177 -2.675382 10 1 0 -5.930875 0.337163 -2.996851 11 1 0 -5.982518 -0.854028 -1.686933 12 1 0 -3.791033 1.943107 0.084500 13 1 0 -3.744765 3.462105 -0.799896 14 1 0 -6.124935 3.338576 -0.723527 15 1 0 -7.338536 1.138011 -1.074789 16 1 0 -3.840219 2.063565 -2.993634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534085 0.000000 3 C 2.526171 1.538714 0.000000 4 C 2.928030 2.481881 1.539438 0.000000 5 C 2.490533 2.896370 2.503949 1.499917 0.000000 6 C 1.494390 2.543200 2.868104 2.463049 1.346758 7 H 3.483900 2.176717 1.103550 2.183772 3.460811 8 H 2.174091 1.105181 2.170250 2.710603 3.256985 9 H 2.174563 1.102623 2.190900 3.460835 3.923707 10 H 1.117887 2.167008 2.869069 3.495220 2.979113 11 H 1.102682 2.178693 3.483218 3.863723 3.370388 12 H 3.259388 2.660172 2.147161 1.115634 2.123187 13 H 3.967528 3.472754 2.218317 1.099205 2.171958 14 H 3.451315 3.940296 3.351739 2.187311 1.071215 15 H 2.172422 3.496077 3.929337 3.462259 2.127353 16 H 2.808643 2.196230 1.100658 2.191532 2.805544 6 7 8 9 10 6 C 0.000000 7 H 3.920702 0.000000 8 H 2.960022 2.498738 0.000000 9 H 3.468330 2.512609 1.763058 0.000000 10 H 2.064836 3.843748 3.078074 2.433396 0.000000 11 H 2.184264 4.325202 2.457800 2.556431 1.771295 12 H 2.866967 2.486675 2.409054 3.666662 4.080772 13 H 3.378789 2.537423 3.706182 4.354817 4.401244 14 H 2.142028 4.242386 4.314418 4.938102 3.770164 15 H 1.078293 4.993445 3.869524 4.323565 2.513402 16 H 3.142117 1.766484 3.097396 2.557255 2.711331 11 12 13 14 15 11 H 0.000000 12 H 3.970459 0.000000 13 H 4.942001 1.758310 0.000000 14 H 4.304225 2.836783 2.384597 0.000000 15 H 2.486307 3.817971 4.288609 2.537458 0.000000 16 H 3.848280 3.080883 2.603366 3.463953 4.095954 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 -1.471400 -0.015024 0.072688 2 6 0 -0.651308 1.240447 -0.250821 3 6 0 0.753251 1.144279 0.370150 4 6 0 1.439839 -0.096114 -0.229762 5 6 0 0.640028 -1.335513 0.042164 6 6 0 -0.703934 -1.292893 -0.033367 7 1 0 1.330570 2.054479 0.133375 8 1 0 -0.558232 1.356174 -1.345979 9 1 0 -1.180439 2.139733 0.105663 10 1 0 -1.769590 0.021985 1.149435 11 1 0 -2.413577 -0.016103 -0.500207 12 1 0 1.467501 0.052399 -1.335121 13 1 0 2.491776 -0.200799 0.071437 14 1 0 1.198661 -2.177620 0.397530 15 1 0 -1.311984 -2.181161 0.029642 16 1 0 0.706464 1.079828 1.467922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6832071 4.6382038 2.5852926 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 146.8770493490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977853 -0.001293 0.004960 -0.209228 Ang= -24.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.251330580986E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0001 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 0.002129325 -0.003203924 -0.002736864 2 6 0.000441172 0.000221456 -0.001550906 3 6 0.001760220 -0.001108617 0.004453810 4 6 0.003775329 -0.002105243 0.001934159 5 6 0.002480334 -0.012369357 -0.009617686 6 6 0.000653283 0.014799878 -0.003207545 7 1 0.000735710 0.000830298 -0.000486562 8 1 0.000071295 -0.001042870 0.000871301 9 1 0.000558104 0.000160612 -0.001173156 10 1 0.000473461 -0.003662813 -0.001679211 11 1 -0.000649484 0.000281591 0.002917062 12 1 -0.000164214 0.002962286 0.002213691 13 1 0.000371353 0.001182537 -0.004148544 14 1 -0.005988637 0.002229535 0.011474262 15 1 -0.005320139 0.000689186 0.001496122 16 1 -0.001327111 0.000135444 -0.000759932 ------------------------------------------------------------------- Cartesian Forces: Max 0.014799878 RMS 0.004137615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007344563 RMS 0.002070816 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.61D-02 DEPred=-3.54D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.64D+00 DXNew= 1.4270D+00 4.9327D+00 Trust test= 1.02D+00 RLast= 1.64D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00426 0.00772 0.01594 0.02162 Eigenvalues --- 0.02326 0.02983 0.03087 0.03237 0.03443 Eigenvalues --- 0.03522 0.03997 0.04606 0.04772 0.05183 Eigenvalues --- 0.06084 0.06711 0.06850 0.07042 0.07425 Eigenvalues --- 0.07492 0.09325 0.09619 0.12056 0.13129 Eigenvalues --- 0.16643 0.22383 0.23204 0.24321 0.24536 Eigenvalues --- 0.24736 0.24770 0.24843 0.24908 0.25574 Eigenvalues --- 0.26643 0.30471 0.34510 0.37181 0.38646 Eigenvalues --- 0.41799 0.50757 RFO step: Lambda=-7.00067662D-03 EMin= 3.86678780D-03 Quartic linear search produced a step of 0.44519. Iteration 1 RMS(Cart)= 0.06895027 RMS(Int)= 0.04493291 Iteration 2 RMS(Cart)= 0.03314704 RMS(Int)= 0.00530147 Iteration 3 RMS(Cart)= 0.00211063 RMS(Int)= 0.00471585 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00471585 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00471585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89900 0.00278 0.00169 0.00410 0.00448 2.90348 R2 2.82399 0.00702 -0.00459 0.02369 0.01968 2.84366 R3 2.11250 0.00084 0.00279 -0.00698 -0.00419 2.10831 R4 2.08377 0.00064 -0.00300 0.00886 0.00586 2.08963 R5 2.90775 0.00130 -0.00194 -0.00065 -0.00406 2.90369 R6 2.08849 0.00118 -0.00279 0.00623 0.00345 2.09194 R7 2.08366 0.00096 -0.00206 0.00678 0.00472 2.08838 R8 2.90912 -0.00001 0.00120 -0.00884 -0.00820 2.90092 R9 2.08541 0.00072 -0.00232 0.00323 0.00091 2.08632 R10 2.07994 0.00106 -0.00124 0.01439 0.01315 2.09309 R11 2.83443 0.00350 -0.00767 0.00618 -0.00017 2.83427 R12 2.10824 0.00050 0.00209 -0.00168 0.00041 2.10865 R13 2.07720 0.00103 -0.00360 0.01217 0.00857 2.08577 R14 2.54500 -0.00734 0.00276 -0.05820 -0.05371 2.49129 R15 2.02430 0.00620 -0.00739 0.04699 0.03960 2.06390 R16 2.03768 0.00534 -0.01237 0.03754 0.02517 2.06284 A1 1.99358 -0.00104 0.01104 -0.02658 -0.01983 1.97375 A2 1.89507 -0.00083 -0.00595 0.00568 0.00182 1.89689 A3 1.92624 0.00107 0.00104 0.00401 0.00419 1.93043 A4 1.80663 0.00236 -0.00575 0.06085 0.05664 1.86328 A5 1.98352 -0.00108 0.00538 -0.03837 -0.03215 1.95137 A6 1.84683 -0.00039 -0.00818 0.00261 -0.00566 1.84117 A7 1.93020 -0.00023 -0.00359 0.00016 -0.00491 1.92529 A8 1.91738 0.00043 0.00201 -0.00302 -0.00210 1.91528 A9 1.92064 -0.00032 0.00126 -0.00088 0.00230 1.92293 A10 1.90665 -0.00057 0.00611 0.00440 0.01116 1.91781 A11 1.93750 0.00065 -0.00054 -0.00850 -0.00881 1.92869 A12 1.84979 0.00005 -0.00517 0.00816 0.00279 1.85258 A13 1.87570 0.00003 0.00127 0.03193 0.03020 1.90590 A14 1.91707 0.00118 0.00463 0.01645 0.02037 1.93744 A15 1.94697 -0.00103 -0.00442 -0.02930 -0.03177 1.91520 A16 1.92585 -0.00062 0.00212 0.00427 0.00778 1.93362 A17 1.93955 0.00038 -0.00186 -0.02449 -0.02694 1.91261 A18 1.85931 0.00007 -0.00155 0.00099 -0.00073 1.85858 A19 1.93620 -0.00025 -0.00046 0.00197 -0.00225 1.93395 A20 1.86492 0.00084 0.00201 0.03442 0.03771 1.90263 A21 1.97880 -0.00073 0.00096 -0.03109 -0.02946 1.94934 A22 1.87847 -0.00040 -0.01354 0.00202 -0.00984 1.86863 A23 1.96268 0.00051 0.01750 -0.01270 0.00496 1.96764 A24 1.83428 0.00008 -0.00852 0.01055 0.00197 1.83624 A25 2.08957 0.00255 0.02720 0.03955 0.04805 2.13761 A26 2.01711 0.00190 0.00119 0.03934 0.01979 2.03690 A27 2.16989 -0.00416 0.04077 -0.08222 -0.06240 2.10749 A28 2.13599 -0.00035 0.01980 0.01788 0.02416 2.16015 A29 1.99399 0.00221 0.00776 -0.00210 -0.00844 1.98555 A30 2.13339 -0.00138 0.03744 -0.02128 0.00209 2.13548 D1 -0.72690 0.00033 0.03848 -0.02216 0.01609 -0.71081 D2 1.37911 -0.00025 0.04511 -0.01854 0.02547 1.40458 D3 -2.87384 -0.00012 0.04075 -0.01091 0.02897 -2.84488 D4 1.27904 0.00211 0.03400 0.04161 0.07594 1.35498 D5 -2.89813 0.00154 0.04063 0.04523 0.08532 -2.81281 D6 -0.86790 0.00166 0.03627 0.05286 0.08881 -0.77909 D7 -2.98722 0.00176 0.02125 0.05019 0.07249 -2.91473 D8 -0.88121 0.00119 0.02787 0.05382 0.08187 -0.79934 D9 1.14902 0.00132 0.02351 0.06144 0.08536 1.23439 D10 0.37893 -0.00150 -0.12874 -0.00271 -0.12842 0.25051 D11 -2.97104 0.00084 0.04658 -0.03405 0.01321 -2.95783 D12 -1.67827 -0.00147 -0.12364 -0.03473 -0.15645 -1.83472 D13 1.25494 0.00087 0.05168 -0.06606 -0.01482 1.24012 D14 2.61033 -0.00191 -0.11309 -0.05595 -0.16710 2.44323 D15 -0.73964 0.00044 0.06223 -0.08729 -0.02546 -0.76510 D16 1.04987 0.00051 0.02137 -0.00047 0.01732 1.06719 D17 -3.13776 0.00045 0.02726 0.03323 0.05861 -3.07915 D18 -1.08023 0.00065 0.02559 0.02687 0.05072 -1.02951 D19 -1.06252 0.00049 0.01717 0.00033 0.01582 -1.04670 D20 1.03303 0.00043 0.02306 0.03403 0.05712 1.09015 D21 3.09056 0.00063 0.02139 0.02767 0.04923 3.13979 D22 -3.09620 0.00039 0.02009 -0.00733 0.01087 -3.08533 D23 -1.00065 0.00033 0.02598 0.02637 0.05217 -0.94847 D24 1.05688 0.00053 0.02431 0.02000 0.04428 1.10116 D25 -1.01612 0.00095 -0.00071 0.08727 0.08512 -0.93100 D26 1.02670 0.00083 -0.01604 0.11085 0.09445 1.12115 D27 3.03911 0.00106 -0.02463 0.12828 0.10362 -3.14046 D28 -3.10609 -0.00014 -0.00824 0.04551 0.03595 -3.07014 D29 -1.06327 -0.00025 -0.02357 0.06909 0.04529 -1.01799 D30 0.94913 -0.00002 -0.03216 0.08653 0.05445 1.00359 D31 1.11859 -0.00006 -0.00651 0.05687 0.04870 1.16729 D32 -3.12177 -0.00018 -0.02183 0.08045 0.05803 -3.06374 D33 -1.10937 0.00005 -0.03042 0.09789 0.06720 -1.04217 D34 0.68937 -0.00151 -0.08638 -0.12238 -0.20901 0.48036 D35 -2.33420 -0.00375 -0.29412 -0.08686 -0.37894 -2.71314 D36 -1.34513 -0.00215 -0.08043 -0.16603 -0.24734 -1.59247 D37 1.91449 -0.00439 -0.28817 -0.13050 -0.41727 1.49722 D38 2.92607 -0.00229 -0.07186 -0.17309 -0.24644 2.67964 D39 -0.09749 -0.00452 -0.27959 -0.13757 -0.41637 -0.51386 D40 -0.36364 0.00221 0.15102 0.07282 0.22856 -0.13508 D41 3.00283 -0.00075 -0.02777 0.10387 0.07600 3.07883 D42 2.64897 0.00515 0.36381 0.04369 0.41149 3.06046 D43 -0.26773 0.00218 0.18502 0.07474 0.25892 -0.00881 Item Value Threshold Converged? Maximum Force 0.007345 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.635905 0.001800 NO RMS Displacement 0.096874 0.001200 NO Predicted change in Energy=-8.049679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613162 0.155876 -1.989872 2 6 0 -4.081031 0.167702 -1.875298 3 6 0 -3.547060 1.602075 -2.011274 4 6 0 -4.120703 2.463890 -0.877811 5 6 0 -5.616783 2.365452 -0.838562 6 6 0 -6.267757 1.302491 -1.267925 7 1 0 -2.443251 1.616733 -1.994471 8 1 0 -3.775826 -0.256721 -0.899504 9 1 0 -3.636012 -0.485863 -2.647376 10 1 0 -5.891849 0.252097 -3.065879 11 1 0 -6.020151 -0.819770 -1.665481 12 1 0 -3.741520 2.079488 0.098703 13 1 0 -3.763176 3.506436 -0.937115 14 1 0 -6.152140 3.203507 -0.387020 15 1 0 -7.352263 1.209020 -1.185937 16 1 0 -3.852213 2.023600 -2.989034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536454 0.000000 3 C 2.522049 1.536568 0.000000 4 C 2.964969 2.503804 1.535099 0.000000 5 C 2.491536 2.874623 2.498349 1.499829 0.000000 6 C 1.504802 2.537404 2.836285 2.472020 1.318334 7 H 3.490338 2.190026 1.104034 2.185966 3.459481 8 H 2.175991 1.107005 2.177955 2.742469 3.204469 9 H 2.180197 1.105122 2.184497 3.473807 3.914748 10 H 1.115669 2.168794 2.903906 3.580032 3.082672 11 H 1.105782 2.186164 3.478662 3.874371 3.315439 12 H 3.400804 2.768912 2.172036 1.115852 2.115858 13 H 3.969509 3.482580 2.197069 1.103741 2.178857 14 H 3.485354 3.964919 3.462547 2.216900 1.092170 15 H 2.186298 3.501503 3.913470 3.480320 2.114213 16 H 2.754571 2.176493 1.107618 2.173294 2.802695 6 7 8 9 10 6 C 0.000000 7 H 3.905569 0.000000 8 H 2.962532 2.546475 0.000000 9 H 3.468022 2.503972 1.768364 0.000000 10 H 2.115956 3.860437 3.070770 2.410089 0.000000 11 H 2.173328 4.340391 2.437363 2.599948 1.768184 12 H 2.975445 2.506196 2.540761 3.759403 4.240029 13 H 3.352572 2.535977 3.763366 4.345068 4.433239 14 H 2.098386 4.342535 4.228793 5.005154 3.994353 15 H 1.091610 4.991829 3.875738 4.338082 2.565675 16 H 3.052388 1.771968 3.093838 2.541826 2.702637 11 12 13 14 15 11 H 0.000000 12 H 4.087811 0.000000 13 H 4.933611 1.763397 0.000000 14 H 4.223582 2.703782 2.470126 0.000000 15 H 2.473959 3.930074 4.268675 2.461005 0.000000 16 H 3.812677 3.090226 2.533200 3.667741 4.020579 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 -1.476075 -0.167980 0.071262 2 6 0 -0.781781 1.154851 -0.287576 3 6 0 0.610827 1.218735 0.358644 4 6 0 1.469342 0.064330 -0.176923 5 6 0 0.767630 -1.249072 0.002143 6 6 0 -0.546324 -1.350692 0.036829 7 1 0 1.094607 2.191255 0.161029 8 1 0 -0.690913 1.243053 -1.387314 9 1 0 -1.399876 2.010651 0.039317 10 1 0 -1.865985 -0.095574 1.114069 11 1 0 -2.365589 -0.326081 -0.566329 12 1 0 1.625483 0.205437 -1.272748 13 1 0 2.481614 0.070642 0.262973 14 1 0 1.398144 -2.139341 0.054193 15 1 0 -1.056084 -2.313215 0.109668 16 1 0 0.516886 1.132142 1.458869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7191501 4.5956091 2.5747923 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 146.7471389270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998508 0.002510 0.007776 -0.053986 Ang= 6.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.436644028892E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9998 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 -0.000460841 0.001577715 -0.004350618 2 6 0.000735062 -0.000813529 -0.000026833 3 6 0.000781514 0.000041940 -0.000530162 4 6 0.001748841 -0.000776968 0.004123625 5 6 0.008609243 0.021188868 0.011416875 6 6 -0.014529978 -0.023724772 -0.011629850 7 1 -0.000430902 -0.000435847 0.000416315 8 1 0.000100912 0.000148518 -0.000182889 9 1 -0.000148837 0.000306058 0.000087292 10 1 -0.000265696 -0.001277367 0.000661323 11 1 0.000280245 0.001215540 0.001933828 12 1 0.000912840 0.001522320 -0.000318914 13 1 -0.001717846 0.000049889 -0.002441781 14 1 0.003189523 0.000450720 0.000431672 15 1 0.000389085 0.000519316 0.000403307 16 1 0.000806836 0.000007601 0.000006809 ------------------------------------------------------------------- Cartesian Forces: Max 0.023724772 RMS 0.005843804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026771580 RMS 0.003025005 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.88D-03 DEPred=-8.05D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 2.4000D+00 3.2130D+00 Trust test= 8.55D-01 RLast= 1.07D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00425 0.00754 0.01449 0.02053 Eigenvalues --- 0.02328 0.02923 0.03082 0.03164 0.03391 Eigenvalues --- 0.03519 0.03675 0.04568 0.04708 0.04824 Eigenvalues --- 0.06012 0.06578 0.06806 0.07046 0.07432 Eigenvalues --- 0.07470 0.09145 0.09625 0.11800 0.12952 Eigenvalues --- 0.16496 0.22862 0.23295 0.24428 0.24581 Eigenvalues --- 0.24736 0.24769 0.24842 0.24859 0.25596 Eigenvalues --- 0.26634 0.31494 0.34582 0.36991 0.38526 Eigenvalues --- 0.44015 0.55393 RFO step: Lambda=-3.35607275D-03 EMin= 3.79823945D-03 Quartic linear search produced a step of 0.02852. Iteration 1 RMS(Cart)= 0.04127899 RMS(Int)= 0.00158385 Iteration 2 RMS(Cart)= 0.00151657 RMS(Int)= 0.00046738 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00046737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90348 0.00236 0.00013 0.01132 0.01165 2.91513 R2 2.84366 -0.00077 0.00056 -0.01467 -0.01393 2.82973 R3 2.10831 -0.00068 -0.00012 -0.00813 -0.00825 2.10006 R4 2.08963 -0.00061 0.00017 0.00316 0.00333 2.09296 R5 2.90369 0.00137 -0.00012 -0.00636 -0.00692 2.89677 R6 2.09194 -0.00019 0.00010 -0.00056 -0.00046 2.09147 R7 2.08838 -0.00030 0.00013 -0.00144 -0.00131 2.08707 R8 2.90092 0.00193 -0.00023 0.00739 0.00721 2.90812 R9 2.08632 -0.00043 0.00003 -0.00110 -0.00107 2.08525 R10 2.09309 -0.00023 0.00038 -0.00046 -0.00009 2.09301 R11 2.83427 0.00051 0.00000 -0.00174 -0.00184 2.83242 R12 2.10865 -0.00049 0.00001 -0.00757 -0.00756 2.10110 R13 2.08577 -0.00038 0.00024 0.00275 0.00299 2.08876 R14 2.49129 0.02677 -0.00153 0.05355 0.05214 2.54344 R15 2.06390 -0.00104 0.00113 -0.00911 -0.00798 2.05592 R16 2.06284 -0.00040 0.00072 -0.00800 -0.00728 2.05556 A1 1.97375 0.00086 -0.00057 -0.00937 -0.01052 1.96323 A2 1.89689 0.00007 0.00005 0.02408 0.02461 1.92150 A3 1.93043 -0.00021 0.00012 -0.01908 -0.01994 1.91049 A4 1.86328 0.00038 0.00162 0.02400 0.02549 1.88876 A5 1.95137 -0.00136 -0.00092 -0.01901 -0.02033 1.93103 A6 1.84117 0.00028 -0.00016 0.00372 0.00388 1.84505 A7 1.92529 0.00233 -0.00014 0.01431 0.01441 1.93970 A8 1.91528 -0.00008 -0.00006 -0.00324 -0.00344 1.91184 A9 1.92293 -0.00123 0.00007 -0.00540 -0.00533 1.91760 A10 1.91781 -0.00113 0.00032 -0.00844 -0.00827 1.90954 A11 1.92869 -0.00042 -0.00025 -0.00090 -0.00114 1.92755 A12 1.85258 0.00041 0.00008 0.00302 0.00312 1.85570 A13 1.90590 0.00192 0.00086 0.01889 0.01974 1.92564 A14 1.93744 -0.00027 0.00058 -0.00006 0.00059 1.93803 A15 1.91520 -0.00097 -0.00091 -0.00871 -0.00970 1.90550 A16 1.93362 -0.00121 0.00022 -0.00796 -0.00773 1.92589 A17 1.91261 0.00022 -0.00077 -0.00156 -0.00239 1.91022 A18 1.85858 0.00025 -0.00002 -0.00140 -0.00145 1.85714 A19 1.93395 0.00085 -0.00006 -0.00320 -0.00446 1.92949 A20 1.90263 -0.00029 0.00108 0.02386 0.02559 1.92822 A21 1.94934 -0.00043 -0.00084 -0.02413 -0.02546 1.92387 A22 1.86863 0.00040 -0.00028 0.01539 0.01510 1.88373 A23 1.96764 -0.00096 0.00014 -0.01534 -0.01529 1.95236 A24 1.83624 0.00045 0.00006 0.00758 0.00783 1.84407 A25 2.13761 -0.00250 0.00137 0.01536 0.01628 2.15389 A26 2.03690 -0.00193 0.00056 -0.08054 -0.08005 1.95685 A27 2.10749 0.00445 -0.00178 0.06377 0.06160 2.16909 A28 2.16015 -0.00291 0.00069 -0.00491 -0.00436 2.15579 A29 1.98555 0.00208 -0.00024 0.06294 0.06247 2.04802 A30 2.13548 0.00084 0.00006 -0.05637 -0.05666 2.07882 D1 -0.71081 -0.00046 0.00046 -0.01202 -0.01146 -0.72227 D2 1.40458 -0.00041 0.00073 -0.01544 -0.01475 1.38983 D3 -2.84488 -0.00067 0.00083 -0.01683 -0.01607 -2.86095 D4 1.35498 0.00059 0.00217 0.02825 0.03073 1.38570 D5 -2.81281 0.00063 0.00243 0.02483 0.02743 -2.78538 D6 -0.77909 0.00037 0.00253 0.02344 0.02611 -0.75298 D7 -2.91473 0.00085 0.00207 0.03606 0.03824 -2.87649 D8 -0.79934 0.00090 0.00234 0.03265 0.03495 -0.76439 D9 1.23439 0.00064 0.00243 0.03125 0.03362 1.26801 D10 0.25051 0.00000 -0.00366 0.00615 0.00275 0.25326 D11 -2.95783 0.00027 0.00038 0.03165 0.03332 -2.92451 D12 -1.83472 -0.00085 -0.00446 -0.03394 -0.03868 -1.87341 D13 1.24012 -0.00057 -0.00042 -0.00843 -0.00811 1.23201 D14 2.44323 -0.00070 -0.00477 -0.04248 -0.04725 2.39599 D15 -0.76510 -0.00043 -0.00073 -0.01698 -0.01668 -0.78178 D16 1.06719 0.00109 0.00049 -0.00771 -0.00758 1.05960 D17 -3.07915 0.00069 0.00167 -0.00498 -0.00344 -3.08258 D18 -1.02951 0.00023 0.00145 -0.01213 -0.01082 -1.04033 D19 -1.04670 0.00041 0.00045 -0.00742 -0.00715 -1.05385 D20 1.09015 0.00001 0.00163 -0.00469 -0.00300 1.08715 D21 3.13979 -0.00045 0.00140 -0.01184 -0.01038 3.12941 D22 -3.08533 0.00084 0.00031 -0.00549 -0.00533 -3.09066 D23 -0.94847 0.00043 0.00149 -0.00276 -0.00119 -0.94966 D24 1.10116 -0.00003 0.00126 -0.00991 -0.00857 1.09259 D25 -0.93100 0.00002 0.00243 0.05067 0.05320 -0.87780 D26 1.12115 0.00083 0.00269 0.08210 0.08505 1.20620 D27 -3.14046 0.00095 0.00296 0.09198 0.09507 -3.04539 D28 -3.07014 -0.00014 0.00103 0.04326 0.04425 -3.02590 D29 -1.01799 0.00067 0.00129 0.07468 0.07610 -0.94189 D30 1.00359 0.00080 0.00155 0.08457 0.08612 1.08971 D31 1.16729 0.00015 0.00139 0.05066 0.05200 1.21929 D32 -3.06374 0.00096 0.00166 0.08209 0.08385 -2.97989 D33 -1.04217 0.00108 0.00192 0.09198 0.09387 -0.94830 D34 0.48036 -0.00086 -0.00596 -0.05679 -0.06265 0.41771 D35 -2.71314 -0.00028 -0.01081 -0.08608 -0.09542 -2.80856 D36 -1.59247 -0.00122 -0.00705 -0.09306 -0.10049 -1.69296 D37 1.49722 -0.00064 -0.01190 -0.12235 -0.13325 1.36396 D38 2.67964 -0.00150 -0.00703 -0.10335 -0.11076 2.56887 D39 -0.51386 -0.00092 -0.01188 -0.13264 -0.14353 -0.65739 D40 -0.13508 0.00009 0.00652 0.02375 0.03017 -0.10491 D41 3.07883 -0.00023 0.00217 -0.00849 -0.00537 3.07346 D42 3.06046 -0.00032 0.01174 0.05844 0.07118 3.13164 D43 -0.00881 -0.00064 0.00739 0.02620 0.03563 0.02683 Item Value Threshold Converged? Maximum Force 0.026772 0.000450 NO RMS Force 0.003025 0.000300 NO Maximum Displacement 0.170136 0.001800 NO RMS Displacement 0.041264 0.001200 NO Predicted change in Energy=-1.957777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.625411 0.149599 -2.029255 2 6 0 -4.089766 0.167351 -1.883807 3 6 0 -3.540767 1.594490 -1.991862 4 6 0 -4.124528 2.477914 -0.875152 5 6 0 -5.617088 2.348953 -0.828257 6 6 0 -6.283288 1.276524 -1.294727 7 1 0 -2.438185 1.599213 -1.947926 8 1 0 -3.805695 -0.262814 -0.904431 9 1 0 -3.632411 -0.481042 -2.652039 10 1 0 -5.908220 0.221756 -3.101547 11 1 0 -6.017881 -0.825590 -1.680503 12 1 0 -3.723047 2.169520 0.114757 13 1 0 -3.806197 3.527479 -1.012338 14 1 0 -6.083574 3.178483 -0.301093 15 1 0 -7.362483 1.227552 -1.167626 16 1 0 -3.816354 2.016625 -2.978051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542620 0.000000 3 C 2.536701 1.532907 0.000000 4 C 3.000942 2.521368 1.538913 0.000000 5 C 2.505918 2.864662 2.496858 1.498855 0.000000 6 C 1.497429 2.527612 2.847547 2.505918 1.345928 7 H 3.502342 2.186792 1.103466 2.183280 3.452708 8 H 2.178687 1.106759 2.168472 2.759366 3.179351 9 H 2.181197 1.104431 2.179924 3.486392 3.908197 10 H 1.111304 2.189207 2.953072 3.637120 3.126911 11 H 1.107544 2.178277 3.477043 3.891852 3.311296 12 H 3.506545 2.852617 2.191284 1.111852 2.123408 13 H 3.969097 3.482862 2.183200 1.105324 2.168441 14 H 3.517185 3.942990 3.440000 2.158287 1.087947 15 H 2.218515 3.513919 3.926771 3.483289 2.102170 16 H 2.767433 2.166088 1.107573 2.174843 2.823951 6 7 8 9 10 6 C 0.000000 7 H 3.913517 0.000000 8 H 2.942849 2.534977 0.000000 9 H 3.458105 2.499882 1.769685 0.000000 10 H 2.125514 3.907604 3.079405 2.423900 0.000000 11 H 2.153636 4.331905 2.410968 2.598665 1.768708 12 H 3.055965 2.496154 2.638526 3.832604 4.348951 13 H 3.358947 2.542634 3.791828 4.334404 4.439718 14 H 2.155143 4.300583 4.170764 4.992722 4.076214 15 H 1.087757 4.999571 3.865385 4.363052 2.620412 16 H 3.076864 1.770520 3.081535 2.525562 2.759114 11 12 13 14 15 11 H 0.000000 12 H 4.178504 0.000000 13 H 4.928204 1.766723 0.000000 14 H 4.235526 2.600582 2.411248 0.000000 15 H 2.507268 3.972066 4.238036 2.488497 0.000000 16 H 3.822112 3.097991 2.479276 3.695444 4.058979 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 -1.499296 -0.099196 0.084595 2 6 0 -0.727882 1.182065 -0.293515 3 6 0 0.668153 1.193871 0.339533 4 6 0 1.490536 -0.008419 -0.156895 5 6 0 0.709820 -1.278800 -0.004650 6 6 0 -0.634529 -1.321040 0.044971 7 1 0 1.195729 2.137350 0.117836 8 1 0 -0.633071 1.245802 -1.394362 9 1 0 -1.301412 2.072066 0.020698 10 1 0 -1.919135 -0.003765 1.109108 11 1 0 -2.371831 -0.216488 -0.587401 12 1 0 1.743489 0.111016 -1.232983 13 1 0 2.458991 -0.054361 0.373883 14 1 0 1.350190 -2.158088 -0.024880 15 1 0 -1.132188 -2.287112 0.092447 16 1 0 0.568420 1.142686 1.441417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7450144 4.5149829 2.5508482 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 146.4737835891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.002044 0.003285 0.023085 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.505242317718E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9998 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 0.001555784 0.000430396 0.000372596 2 6 -0.001915866 -0.001431221 -0.000188351 3 6 0.000692547 0.001658429 0.000176569 4 6 0.002201181 -0.003901598 -0.003895386 5 6 -0.001129369 -0.006540161 0.002995922 6 6 0.003724040 0.015302740 0.005682289 7 1 0.000097826 -0.000791114 0.000277710 8 1 -0.000293039 -0.000443583 0.000022196 9 1 0.000052576 0.000067372 -0.000106239 10 1 0.000811999 -0.000163033 0.000106342 11 1 -0.000356677 0.000370783 0.000479646 12 1 0.001059803 -0.000105142 -0.000834411 13 1 -0.001155184 0.000260153 -0.000766855 14 1 -0.005475536 -0.001939685 -0.002002201 15 1 -0.000478351 -0.003548470 -0.002315228 16 1 0.000608265 0.000774134 -0.000004598 ------------------------------------------------------------------- Cartesian Forces: Max 0.015302740 RMS 0.003038938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010992678 RMS 0.001839918 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.86D-04 DEPred=-1.96D-03 R= 3.50D-01 Trust test= 3.50D-01 RLast= 4.15D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00420 0.00806 0.01480 0.01962 Eigenvalues --- 0.02794 0.02971 0.03080 0.03154 0.03471 Eigenvalues --- 0.03534 0.03849 0.04575 0.04784 0.05625 Eigenvalues --- 0.06133 0.06606 0.06849 0.07067 0.07432 Eigenvalues --- 0.07483 0.09100 0.09631 0.11749 0.12774 Eigenvalues --- 0.16489 0.22688 0.23329 0.24411 0.24586 Eigenvalues --- 0.24736 0.24770 0.24841 0.24843 0.25671 Eigenvalues --- 0.26639 0.32287 0.34454 0.36983 0.38579 Eigenvalues --- 0.44337 0.58006 RFO step: Lambda=-1.80515249D-03 EMin= 3.71246705D-03 Quartic linear search produced a step of -0.37133. Iteration 1 RMS(Cart)= 0.03166913 RMS(Int)= 0.00135186 Iteration 2 RMS(Cart)= 0.00133979 RMS(Int)= 0.00056997 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00056997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91513 -0.00248 -0.00433 -0.00288 -0.00713 2.90800 R2 2.82973 0.00086 0.00517 0.00126 0.00649 2.83623 R3 2.10006 -0.00032 0.00306 -0.00747 -0.00440 2.09566 R4 2.09296 -0.00005 -0.00124 0.00282 0.00158 2.09454 R5 2.89677 0.00014 0.00257 0.00626 0.00867 2.90545 R6 2.09147 0.00012 0.00017 -0.00083 -0.00066 2.09081 R7 2.08707 0.00006 0.00048 -0.00171 -0.00123 2.08584 R8 2.90812 -0.00142 -0.00268 -0.00451 -0.00716 2.90096 R9 2.08525 0.00011 0.00040 -0.00032 0.00008 2.08533 R10 2.09301 0.00015 0.00003 -0.00201 -0.00198 2.09103 R11 2.83242 0.00360 0.00068 0.00156 0.00221 2.83464 R12 2.10110 -0.00033 0.00281 -0.00764 -0.00483 2.09627 R13 2.08876 0.00001 -0.00111 0.00494 0.00383 2.09259 R14 2.54344 -0.01099 -0.01936 0.03949 0.02016 2.56360 R15 2.05592 -0.00010 0.00296 -0.00771 -0.00474 2.05118 R16 2.05556 0.00036 0.00270 -0.00919 -0.00649 2.04907 A1 1.96323 0.00191 0.00391 0.02193 0.02596 1.98919 A2 1.92150 -0.00114 -0.00914 -0.00513 -0.01443 1.90707 A3 1.91049 -0.00015 0.00741 -0.00672 0.00110 1.91160 A4 1.88876 0.00019 -0.00946 0.01636 0.00707 1.89583 A5 1.93103 -0.00135 0.00755 -0.03471 -0.02699 1.90404 A6 1.84505 0.00044 -0.00144 0.00752 0.00595 1.85099 A7 1.93970 -0.00180 -0.00535 -0.00575 -0.01164 1.92806 A8 1.91184 -0.00009 0.00128 0.00015 0.00164 1.91348 A9 1.91760 0.00094 0.00198 0.00391 0.00600 1.92360 A10 1.90954 0.00110 0.00307 0.00379 0.00712 1.91666 A11 1.92755 0.00022 0.00042 -0.00183 -0.00132 1.92623 A12 1.85570 -0.00030 -0.00116 0.00002 -0.00123 1.85447 A13 1.92564 -0.00177 -0.00733 0.00300 -0.00398 1.92166 A14 1.93803 0.00015 -0.00022 -0.00728 -0.00737 1.93066 A15 1.90550 0.00096 0.00360 0.00788 0.01114 1.91664 A16 1.92589 0.00112 0.00287 -0.00217 0.00051 1.92641 A17 1.91022 -0.00008 0.00089 0.00218 0.00298 1.91320 A18 1.85714 -0.00032 0.00054 -0.00359 -0.00296 1.85418 A19 1.92949 0.00197 0.00166 0.03315 0.03499 1.96448 A20 1.92822 -0.00134 -0.00950 -0.00521 -0.01471 1.91351 A21 1.92387 -0.00034 0.00945 -0.01620 -0.00672 1.91715 A22 1.88373 0.00028 -0.00561 0.01538 0.00957 1.89330 A23 1.95236 -0.00126 0.00568 -0.03953 -0.03330 1.91906 A24 1.84407 0.00060 -0.00291 0.01181 0.00878 1.85285 A25 2.15389 -0.00153 -0.00604 -0.00974 -0.01629 2.13760 A26 1.95685 0.00701 0.02973 0.09474 0.12422 2.08107 A27 2.16909 -0.00537 -0.02287 -0.08178 -0.10505 2.06404 A28 2.15579 0.00079 0.00162 -0.01573 -0.01411 2.14168 A29 2.04802 -0.00472 -0.02320 -0.03319 -0.05642 1.99160 A30 2.07882 0.00393 0.02104 0.04999 0.07102 2.14984 D1 -0.72227 -0.00066 0.00425 -0.01270 -0.00865 -0.73092 D2 1.38983 -0.00050 0.00548 -0.01157 -0.00618 1.38365 D3 -2.86095 -0.00037 0.00597 -0.00920 -0.00323 -2.86418 D4 1.38570 0.00006 -0.01141 0.01930 0.00766 1.39336 D5 -2.78538 0.00022 -0.01019 0.02043 0.01013 -2.77526 D6 -0.75298 0.00035 -0.00970 0.02280 0.01308 -0.73990 D7 -2.87649 -0.00015 -0.01420 0.02158 0.00728 -2.86922 D8 -0.76439 0.00001 -0.01298 0.02272 0.00974 -0.75465 D9 1.26801 0.00014 -0.01249 0.02509 0.01270 1.28071 D10 0.25326 -0.00015 -0.00102 -0.00991 -0.01047 0.24279 D11 -2.92451 0.00014 -0.01237 0.02594 0.01330 -2.91121 D12 -1.87341 -0.00007 0.01436 -0.02891 -0.01428 -1.88769 D13 1.23201 0.00022 0.00301 0.00695 0.00948 1.24149 D14 2.39599 0.00003 0.01754 -0.02845 -0.01076 2.38523 D15 -0.78178 0.00032 0.00619 0.00740 0.01301 -0.76878 D16 1.05960 -0.00075 0.00282 -0.01842 -0.01557 1.04404 D17 -3.08258 -0.00045 0.00128 -0.02410 -0.02264 -3.10523 D18 -1.04033 -0.00016 0.00402 -0.02795 -0.02385 -1.06418 D19 -1.05385 -0.00022 0.00265 -0.01743 -0.01479 -1.06864 D20 1.08715 0.00008 0.00112 -0.02310 -0.02187 1.06528 D21 3.12941 0.00037 0.00386 -0.02696 -0.02307 3.10633 D22 -3.09066 -0.00064 0.00198 -0.01865 -0.01677 -3.10743 D23 -0.94966 -0.00033 0.00044 -0.02432 -0.02385 -0.97351 D24 1.09259 -0.00004 0.00318 -0.02818 -0.02505 1.06754 D25 -0.87780 -0.00014 -0.01975 0.04335 0.02406 -0.85374 D26 1.20620 0.00060 -0.03158 0.08039 0.04905 1.25525 D27 -3.04539 0.00033 -0.03530 0.08201 0.04712 -2.99827 D28 -3.02590 0.00011 -0.01643 0.05200 0.03572 -2.99017 D29 -0.94189 0.00086 -0.02826 0.08903 0.06071 -0.88118 D30 1.08971 0.00059 -0.03198 0.09065 0.05878 1.14848 D31 1.21929 -0.00011 -0.01931 0.05633 0.03724 1.25653 D32 -2.97989 0.00064 -0.03114 0.09337 0.06223 -2.91766 D33 -0.94830 0.00036 -0.03486 0.09499 0.06030 -0.88800 D34 0.41771 -0.00072 0.02326 -0.07162 -0.04870 0.36901 D35 -2.80856 0.00053 0.03543 -0.03481 0.00242 -2.80614 D36 -1.69296 -0.00043 0.03731 -0.09491 -0.05857 -1.75153 D37 1.36396 0.00082 0.04948 -0.05810 -0.00744 1.35652 D38 2.56887 -0.00062 0.04113 -0.09660 -0.05641 2.51247 D39 -0.65739 0.00062 0.05330 -0.05979 -0.00528 -0.66268 D40 -0.10491 0.00182 -0.01120 0.06109 0.04901 -0.05590 D41 3.07346 0.00169 0.00199 0.02629 0.02577 3.09923 D42 3.13164 -0.00020 -0.02643 0.01080 -0.01271 3.11893 D43 0.02683 -0.00033 -0.01323 -0.02400 -0.03595 -0.00913 Item Value Threshold Converged? Maximum Force 0.010993 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.157629 0.001800 NO RMS Displacement 0.031454 0.001200 NO Predicted change in Energy=-1.378253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.622839 0.175923 -2.022236 2 6 0 -4.090225 0.161624 -1.884619 3 6 0 -3.527290 1.588220 -1.993336 4 6 0 -4.115007 2.473234 -0.885210 5 6 0 -5.607848 2.361319 -0.790469 6 6 0 -6.291161 1.297244 -1.281571 7 1 0 -2.425531 1.576925 -1.932221 8 1 0 -3.808592 -0.279464 -0.909802 9 1 0 -3.643906 -0.487390 -2.657867 10 1 0 -5.893228 0.249497 -3.095223 11 1 0 -6.035664 -0.789649 -1.667615 12 1 0 -3.678071 2.185292 0.092908 13 1 0 -3.825090 3.528616 -1.053570 14 1 0 -6.166988 3.142195 -0.284734 15 1 0 -7.365540 1.186443 -1.185713 16 1 0 -3.777915 2.015985 -2.982578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538846 0.000000 3 C 2.527201 1.537495 0.000000 4 C 2.973890 2.518526 1.535123 0.000000 5 C 2.508671 2.887733 2.524538 1.500025 0.000000 6 C 1.500866 2.549003 2.868843 2.505135 1.356597 7 H 3.491946 2.185532 1.103510 2.180351 3.470736 8 H 2.176322 1.106410 2.177480 2.769808 3.197702 9 H 2.181785 1.103781 2.182512 3.482749 3.931843 10 H 1.108974 2.173500 2.933258 3.604335 3.138969 11 H 1.108382 2.176406 3.471642 3.866198 3.298638 12 H 3.506211 2.859320 2.175233 1.109296 2.129642 13 H 3.925655 3.478157 2.176460 1.107352 2.147098 14 H 3.480486 3.969430 3.507444 2.240247 1.085437 15 H 2.181268 3.502344 3.942822 3.508859 2.150821 16 H 2.777018 2.177546 1.106524 2.172938 2.876326 6 7 8 9 10 6 C 0.000000 7 H 3.929969 0.000000 8 H 2.964349 2.530688 0.000000 9 H 3.476646 2.504476 1.768074 0.000000 10 H 2.132008 3.890959 3.066198 2.407018 0.000000 11 H 2.137622 4.324783 2.407160 2.606236 1.771489 12 H 3.083190 2.457664 2.664110 3.835513 4.338018 13 H 3.333544 2.557320 3.810828 4.328383 4.381571 14 H 2.100702 4.377531 4.202439 5.017130 4.042462 15 H 1.084323 5.011331 3.857057 4.338147 2.586851 16 H 3.118721 1.767757 3.092964 2.527901 2.758210 11 12 13 14 15 11 H 0.000000 12 H 4.184251 0.000000 13 H 4.889898 1.772158 0.000000 14 H 4.170012 2.693137 2.494979 0.000000 15 H 2.430173 4.028647 4.247119 2.464397 0.000000 16 H 3.833815 3.081760 2.451805 3.775497 4.097306 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 -1.484504 -0.030732 0.092027 2 6 0 -0.677507 1.220301 -0.297486 3 6 0 0.723477 1.174634 0.334219 4 6 0 1.479395 -0.071377 -0.148116 5 6 0 0.662280 -1.323351 -0.025810 6 6 0 -0.691979 -1.304649 0.051559 7 1 0 1.291167 2.088068 0.087032 8 1 0 -0.590596 1.278595 -1.398936 9 1 0 -1.211985 2.132733 0.018954 10 1 0 -1.891970 0.100509 1.115048 11 1 0 -2.362472 -0.128510 -0.577392 12 1 0 1.769354 0.056770 -1.211150 13 1 0 2.424716 -0.180249 0.418226 14 1 0 1.163625 -2.286063 -0.029114 15 1 0 -1.295917 -2.203810 0.101819 16 1 0 0.637104 1.153008 1.437154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6706275 4.5561015 2.5411246 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 146.3565559800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.000792 -0.000669 0.023552 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.501815001934E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 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 0.000088247 -0.002041767 0.000351256 2 6 -0.001008542 0.002814669 0.000228234 3 6 -0.001302002 -0.002176698 0.000196093 4 6 -0.003433018 0.004324107 0.001026139 5 6 -0.016563104 -0.023116679 -0.008853783 6 6 0.017011046 0.014358982 0.005325706 7 1 0.000272425 -0.000295508 0.000375242 8 1 0.000116471 0.000282143 0.000089567 9 1 -0.000132220 -0.000088124 -0.000287665 10 1 -0.000682542 0.000207491 -0.000723472 11 1 0.000380271 -0.000820795 -0.000519261 12 1 0.000291501 0.000264340 0.000924256 13 1 0.000396254 0.000288050 0.000048852 14 1 0.005351246 0.003468803 0.001305458 15 1 -0.000676877 0.002717772 0.000803066 16 1 -0.000109157 -0.000186787 -0.000289688 ------------------------------------------------------------------- Cartesian Forces: Max 0.023116679 RMS 0.005622132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021114539 RMS 0.002659682 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 3.43D-05 DEPred=-1.38D-03 R=-2.49D-02 Trust test=-2.49D-02 RLast= 2.87D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50837. Iteration 1 RMS(Cart)= 0.01587160 RMS(Int)= 0.00035686 Iteration 2 RMS(Cart)= 0.00035325 RMS(Int)= 0.00016150 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90800 -0.00177 0.00363 0.00000 0.00359 2.91159 R2 2.83623 0.00080 -0.00330 0.00000 -0.00333 2.83289 R3 2.09566 0.00088 0.00224 0.00000 0.00224 2.09790 R4 2.09454 0.00041 -0.00080 0.00000 -0.00080 2.09373 R5 2.90545 -0.00244 -0.00441 0.00000 -0.00433 2.90112 R6 2.09081 0.00000 0.00033 0.00000 0.00033 2.09115 R7 2.08584 0.00020 0.00062 0.00000 0.00062 2.08647 R8 2.90096 0.00012 0.00364 0.00000 0.00363 2.90459 R9 2.08533 0.00030 -0.00004 0.00000 -0.00004 2.08529 R10 2.09103 0.00021 0.00101 0.00000 0.00101 2.09203 R11 2.83464 -0.00287 -0.00112 0.00000 -0.00111 2.83353 R12 2.09627 0.00086 0.00246 0.00000 0.00246 2.09872 R13 2.09259 0.00037 -0.00195 0.00000 -0.00195 2.09064 R14 2.56360 -0.02111 -0.01025 0.00000 -0.01027 2.55333 R15 2.05118 0.00035 0.00241 0.00000 0.00241 2.05359 R16 2.04907 0.00046 0.00330 0.00000 0.00330 2.05237 A1 1.98919 -0.00303 -0.01320 0.00000 -0.01318 1.97601 A2 1.90707 0.00112 0.00734 0.00000 0.00734 1.91441 A3 1.91160 0.00045 -0.00056 0.00000 -0.00058 1.91102 A4 1.89583 0.00046 -0.00359 0.00000 -0.00362 1.89221 A5 1.90404 0.00171 0.01372 0.00000 0.01372 1.91776 A6 1.85099 -0.00055 -0.00302 0.00000 -0.00302 1.84797 A7 1.92806 -0.00098 0.00592 0.00000 0.00604 1.93410 A8 1.91348 0.00032 -0.00083 0.00000 -0.00088 1.91260 A9 1.92360 0.00027 -0.00305 0.00000 -0.00308 1.92052 A10 1.91666 0.00013 -0.00362 0.00000 -0.00367 1.91299 A11 1.92623 0.00035 0.00067 0.00000 0.00065 1.92688 A12 1.85447 -0.00005 0.00062 0.00000 0.00064 1.85511 A13 1.92166 -0.00063 0.00202 0.00000 0.00193 1.92359 A14 1.93066 0.00026 0.00375 0.00000 0.00371 1.93436 A15 1.91664 -0.00019 -0.00566 0.00000 -0.00556 1.91107 A16 1.92641 0.00027 -0.00026 0.00000 -0.00021 1.92619 A17 1.91320 0.00028 -0.00152 0.00000 -0.00149 1.91171 A18 1.85418 0.00004 0.00150 0.00000 0.00148 1.85566 A19 1.96448 -0.00203 -0.01779 0.00000 -0.01773 1.94675 A20 1.91351 0.00075 0.00748 0.00000 0.00742 1.92093 A21 1.91715 0.00055 0.00342 0.00000 0.00347 1.92062 A22 1.89330 0.00024 -0.00486 0.00000 -0.00480 1.88850 A23 1.91906 0.00106 0.01693 0.00000 0.01680 1.93586 A24 1.85285 -0.00048 -0.00446 0.00000 -0.00445 1.84840 A25 2.13760 0.00269 0.00828 0.00000 0.00843 2.14603 A26 2.08107 -0.00801 -0.06315 0.00000 -0.06311 2.01796 A27 2.06404 0.00533 0.05340 0.00000 0.05354 2.11758 A28 2.14168 0.00381 0.00717 0.00000 0.00717 2.14885 A29 1.99160 0.00095 0.02868 0.00000 0.02871 2.02031 A30 2.14984 -0.00476 -0.03610 0.00000 -0.03607 2.11377 D1 -0.73092 0.00038 0.00440 0.00000 0.00444 -0.72648 D2 1.38365 0.00012 0.00314 0.00000 0.00317 1.38682 D3 -2.86418 0.00041 0.00164 0.00000 0.00165 -2.86253 D4 1.39336 -0.00028 -0.00389 0.00000 -0.00387 1.38950 D5 -2.77526 -0.00053 -0.00515 0.00000 -0.00513 -2.78039 D6 -0.73990 -0.00024 -0.00665 0.00000 -0.00666 -0.74656 D7 -2.86922 -0.00005 -0.00370 0.00000 -0.00368 -2.87289 D8 -0.75465 -0.00030 -0.00495 0.00000 -0.00495 -0.75960 D9 1.28071 -0.00001 -0.00645 0.00000 -0.00647 1.27424 D10 0.24279 -0.00009 0.00532 0.00000 0.00519 0.24798 D11 -2.91121 -0.00032 -0.00676 0.00000 -0.00681 -2.91802 D12 -1.88769 0.00018 0.00726 0.00000 0.00723 -1.88046 D13 1.24149 -0.00005 -0.00482 0.00000 -0.00477 1.23672 D14 2.38523 -0.00034 0.00547 0.00000 0.00544 2.39066 D15 -0.76878 -0.00057 -0.00661 0.00000 -0.00656 -0.77534 D16 1.04404 -0.00023 0.00791 0.00000 0.00793 1.05197 D17 -3.10523 -0.00014 0.01151 0.00000 0.01148 -3.09375 D18 -1.06418 -0.00006 0.01212 0.00000 0.01211 -1.05207 D19 -1.06864 -0.00009 0.00752 0.00000 0.00754 -1.06110 D20 1.06528 0.00000 0.01112 0.00000 0.01108 1.07636 D21 3.10633 0.00009 0.01173 0.00000 0.01172 3.11805 D22 -3.10743 -0.00031 0.00853 0.00000 0.00856 -3.09887 D23 -0.97351 -0.00023 0.01212 0.00000 0.01211 -0.96140 D24 1.06754 -0.00014 0.01274 0.00000 0.01274 1.08028 D25 -0.85374 0.00065 -0.01223 0.00000 -0.01236 -0.86611 D26 1.25525 0.00014 -0.02493 0.00000 -0.02502 1.23023 D27 -2.99827 0.00030 -0.02395 0.00000 -0.02407 -3.02234 D28 -2.99017 0.00057 -0.01816 0.00000 -0.01820 -3.00837 D29 -0.88118 0.00006 -0.03086 0.00000 -0.03086 -0.91204 D30 1.14848 0.00022 -0.02988 0.00000 -0.02990 1.11858 D31 1.25653 0.00020 -0.01893 0.00000 -0.01899 1.23754 D32 -2.91766 -0.00032 -0.03163 0.00000 -0.03165 -2.94931 D33 -0.88800 -0.00015 -0.03065 0.00000 -0.03069 -0.91869 D34 0.36901 -0.00044 0.02476 0.00000 0.02485 0.39385 D35 -2.80614 -0.00007 -0.00123 0.00000 -0.00183 -2.80796 D36 -1.75153 -0.00023 0.02977 0.00000 0.03006 -1.72147 D37 1.35652 0.00013 0.00378 0.00000 0.00339 1.35991 D38 2.51247 -0.00038 0.02867 0.00000 0.02895 2.54142 D39 -0.66268 -0.00001 0.00269 0.00000 0.00228 -0.66039 D40 -0.05590 0.00003 -0.02492 0.00000 -0.02470 -0.08059 D41 3.09923 0.00023 -0.01310 0.00000 -0.01255 3.08668 D42 3.11893 -0.00009 0.00646 0.00000 0.00564 3.12457 D43 -0.00913 0.00011 0.01828 0.00000 0.01778 0.00865 Item Value Threshold Converged? Maximum Force 0.021115 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.078749 0.001800 NO RMS Displacement 0.015948 0.001200 NO Predicted change in Energy=-6.287178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.624157 0.162446 -2.025830 2 6 0 -4.089932 0.164521 -1.884251 3 6 0 -3.533985 1.591412 -1.992696 4 6 0 -4.119700 2.475567 -0.880170 5 6 0 -5.612628 2.355042 -0.809773 6 6 0 -6.287218 1.286602 -1.288312 7 1 0 -2.431747 1.588142 -1.940287 8 1 0 -3.807027 -0.270945 -0.907076 9 1 0 -3.638013 -0.484242 -2.654925 10 1 0 -5.900866 0.235280 -3.098480 11 1 0 -6.026593 -0.808079 -1.674129 12 1 0 -3.700736 2.176937 0.104061 13 1 0 -3.815173 3.528181 -1.032534 14 1 0 -6.125316 3.161640 -0.292572 15 1 0 -7.364579 1.207080 -1.176441 16 1 0 -3.797225 2.016430 -2.980441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540745 0.000000 3 C 2.532165 1.535206 0.000000 4 C 2.987718 2.519921 1.537045 0.000000 5 C 2.507271 2.876020 2.510616 1.499438 0.000000 6 C 1.499103 2.538163 2.858209 2.505664 1.351161 7 H 3.497343 2.186187 1.103488 2.181870 3.461820 8 H 2.177475 1.106588 2.172901 2.764384 3.188334 9 H 2.181452 1.104112 2.181217 3.484573 3.919850 10 H 1.110159 2.181477 2.943464 3.621097 3.132835 11 H 1.107956 2.177328 3.474498 3.879297 3.305120 12 H 3.506302 2.855639 2.183354 1.110595 2.126533 13 H 3.948067 3.480678 2.179920 1.106321 2.157943 14 H 3.500072 3.957139 3.474339 2.199650 1.086713 15 H 2.200407 3.508737 3.935407 3.496580 2.126404 16 H 2.772404 2.171838 1.107057 2.173921 2.849938 6 7 8 9 10 6 C 0.000000 7 H 3.921817 0.000000 8 H 2.953411 2.532809 0.000000 9 H 3.467247 2.502111 1.768908 0.000000 10 H 2.128675 3.899543 3.072894 2.415566 0.000000 11 H 2.145802 4.328467 2.409016 2.602335 1.770079 12 H 3.069412 2.477170 2.650627 3.833772 4.343602 13 H 3.346805 2.549830 3.801206 4.331637 4.411513 14 H 2.129196 4.339736 4.187448 5.005980 4.060429 15 H 1.086069 5.006146 3.861773 4.351296 2.604052 16 H 3.097744 1.769147 3.087236 2.526791 2.758938 11 12 13 14 15 11 H 0.000000 12 H 4.181135 0.000000 13 H 4.909702 1.769407 0.000000 14 H 4.204416 2.646799 2.453295 0.000000 15 H 2.469568 4.000507 4.243406 2.477357 0.000000 16 H 3.828105 3.090182 2.465777 3.735793 4.078661 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 -1.492136 -0.072592 0.088255 2 6 0 -0.709187 1.197708 -0.295443 3 6 0 0.689684 1.188229 0.336953 4 6 0 1.485581 -0.032169 -0.152624 5 6 0 0.693068 -1.297593 -0.015004 6 6 0 -0.656481 -1.316531 0.048210 7 1 0 1.232596 2.119903 0.102611 8 1 0 -0.618475 1.259071 -1.396598 9 1 0 -1.268033 2.096239 0.019826 10 1 0 -1.906747 0.038569 1.112068 11 1 0 -2.366806 -0.184546 -0.582555 12 1 0 1.755703 0.093393 -1.222526 13 1 0 2.443825 -0.104679 0.395515 14 1 0 1.271127 -2.217729 -0.026930 15 1 0 -1.202862 -2.253884 0.097034 16 1 0 0.596502 1.151354 1.439465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7076680 4.5350294 2.5458539 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 146.4117492336 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000397 -0.000333 0.009151 Ang= 1.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.000397 0.000334 -0.014404 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.569079575416E-02 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 0.9997 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 0.000823258 -0.000766811 0.000381475 2 6 -0.001483818 0.000694819 0.000009296 3 6 -0.000331712 -0.000222507 0.000197728 4 6 -0.000743157 0.000184730 -0.001460023 5 6 -0.008800436 -0.014680415 -0.002752493 6 6 0.010219454 0.015000174 0.005563485 7 1 0.000179720 -0.000543820 0.000328132 8 1 -0.000090929 -0.000085010 0.000053562 9 1 -0.000035781 -0.000008715 -0.000194547 10 1 0.000077675 0.000013308 -0.000295863 11 1 0.000003618 -0.000204402 -0.000013180 12 1 0.000658837 0.000076708 0.000020319 13 1 -0.000400666 0.000251659 -0.000351482 14 1 0.000090666 0.000432223 -0.000547044 15 1 -0.000415473 -0.000429986 -0.000804987 16 1 0.000248744 0.000288045 -0.000134380 ------------------------------------------------------------------- Cartesian Forces: Max 0.015000174 RMS 0.003738943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016189140 RMS 0.001804577 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00421 0.00778 0.01465 0.01986 Eigenvalues --- 0.02937 0.02978 0.03070 0.03202 0.03500 Eigenvalues --- 0.03527 0.04552 0.04716 0.04793 0.05969 Eigenvalues --- 0.06555 0.06820 0.07034 0.07410 0.07473 Eigenvalues --- 0.09002 0.09604 0.10600 0.11836 0.13549 Eigenvalues --- 0.16486 0.22890 0.23330 0.24450 0.24593 Eigenvalues --- 0.24738 0.24771 0.24841 0.24870 0.25724 Eigenvalues --- 0.26655 0.32272 0.35117 0.36969 0.38544 Eigenvalues --- 0.44482 0.70837 RFO step: Lambda=-8.51726310D-04 EMin= 3.36230207D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.02403545 RMS(Int)= 0.00047262 Iteration 2 RMS(Cart)= 0.00051673 RMS(Int)= 0.00011588 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91159 -0.00214 0.00000 -0.00495 -0.00489 2.90670 R2 2.83289 0.00079 0.00000 0.00429 0.00438 2.83727 R3 2.09790 0.00027 0.00000 -0.00029 -0.00029 2.09761 R4 2.09373 0.00017 0.00000 0.00104 0.00104 2.09477 R5 2.90112 -0.00118 0.00000 0.00035 0.00039 2.90151 R6 2.09115 0.00006 0.00000 0.00112 0.00112 2.09227 R7 2.08647 0.00013 0.00000 0.00144 0.00144 2.08791 R8 2.90459 -0.00070 0.00000 -0.00282 -0.00294 2.90166 R9 2.08529 0.00020 0.00000 0.00278 0.00278 2.08807 R10 2.09203 0.00017 0.00000 0.00029 0.00029 2.09232 R11 2.83353 0.00024 0.00000 0.00650 0.00642 2.83994 R12 2.09872 0.00025 0.00000 -0.00090 -0.00090 2.09782 R13 2.09064 0.00018 0.00000 0.00288 0.00288 2.09352 R14 2.55333 -0.01619 0.00000 -0.02720 -0.02720 2.52613 R15 2.05359 0.00002 0.00000 0.00432 0.00432 2.05791 R16 2.05237 0.00036 0.00000 0.00613 0.00613 2.05850 A1 1.97601 -0.00056 0.00000 -0.00568 -0.00573 1.97029 A2 1.91441 -0.00003 0.00000 0.00024 0.00020 1.91461 A3 1.91102 0.00017 0.00000 0.00312 0.00316 1.91418 A4 1.89221 0.00034 0.00000 0.00567 0.00571 1.89792 A5 1.91776 0.00016 0.00000 -0.00603 -0.00605 1.91172 A6 1.84797 -0.00006 0.00000 0.00330 0.00330 1.85127 A7 1.93410 -0.00144 0.00000 -0.00195 -0.00210 1.93200 A8 1.91260 0.00013 0.00000 -0.00055 -0.00053 1.91207 A9 1.92052 0.00062 0.00000 0.00256 0.00263 1.92316 A10 1.91299 0.00064 0.00000 0.00325 0.00332 1.91631 A11 1.92688 0.00030 0.00000 -0.00334 -0.00331 1.92357 A12 1.85511 -0.00019 0.00000 0.00014 0.00012 1.85524 A13 1.92359 -0.00120 0.00000 0.01279 0.01249 1.93608 A14 1.93436 0.00021 0.00000 -0.00938 -0.00926 1.92510 A15 1.91107 0.00038 0.00000 0.00135 0.00139 1.91247 A16 1.92619 0.00069 0.00000 -0.00426 -0.00412 1.92208 A17 1.91171 0.00010 0.00000 -0.00185 -0.00183 1.90988 A18 1.85566 -0.00013 0.00000 0.00092 0.00086 1.85652 A19 1.94675 -0.00004 0.00000 0.00882 0.00837 1.95512 A20 1.92093 -0.00030 0.00000 0.00110 0.00109 1.92202 A21 1.92062 0.00011 0.00000 -0.00673 -0.00655 1.91407 A22 1.88850 0.00027 0.00000 0.00691 0.00698 1.89548 A23 1.93586 -0.00009 0.00000 -0.01316 -0.01300 1.92286 A24 1.84840 0.00006 0.00000 0.00302 0.00299 1.85139 A25 2.14603 0.00064 0.00000 -0.00249 -0.00297 2.14306 A26 2.01796 -0.00048 0.00000 -0.01710 -0.01711 2.00085 A27 2.11758 -0.00011 0.00000 0.02137 0.02138 2.13896 A28 2.14885 0.00229 0.00000 0.01385 0.01370 2.16255 A29 2.02031 -0.00192 0.00000 -0.03685 -0.03678 1.98353 A30 2.11377 -0.00037 0.00000 0.02297 0.02304 2.13681 D1 -0.72648 -0.00015 0.00000 -0.00555 -0.00557 -0.73205 D2 1.38682 -0.00019 0.00000 -0.00311 -0.00312 1.38370 D3 -2.86253 0.00002 0.00000 -0.00177 -0.00176 -2.86429 D4 1.38950 -0.00011 0.00000 -0.00196 -0.00199 1.38750 D5 -2.78039 -0.00016 0.00000 0.00048 0.00045 -2.77994 D6 -0.74656 0.00006 0.00000 0.00182 0.00181 -0.74474 D7 -2.87289 -0.00010 0.00000 0.00392 0.00390 -2.86899 D8 -0.75960 -0.00014 0.00000 0.00637 0.00634 -0.75325 D9 1.27424 0.00007 0.00000 0.00770 0.00771 1.28194 D10 0.24798 -0.00011 0.00000 0.00022 0.00010 0.24808 D11 -2.91802 -0.00007 0.00000 -0.00109 -0.00121 -2.91923 D12 -1.88046 0.00005 0.00000 -0.00039 -0.00043 -1.88089 D13 1.23672 0.00009 0.00000 -0.00170 -0.00174 1.23499 D14 2.39066 -0.00016 0.00000 -0.00423 -0.00426 2.38641 D15 -0.77534 -0.00012 0.00000 -0.00554 -0.00557 -0.78090 D16 1.05197 -0.00050 0.00000 -0.01459 -0.01463 1.03733 D17 -3.09375 -0.00030 0.00000 -0.01759 -0.01765 -3.11140 D18 -1.05207 -0.00011 0.00000 -0.02120 -0.02121 -1.07327 D19 -1.06110 -0.00015 0.00000 -0.01479 -0.01480 -1.07590 D20 1.07636 0.00005 0.00000 -0.01779 -0.01781 1.05855 D21 3.11805 0.00024 0.00000 -0.02140 -0.02137 3.09668 D22 -3.09887 -0.00048 0.00000 -0.01494 -0.01497 -3.11384 D23 -0.96140 -0.00028 0.00000 -0.01795 -0.01799 -0.97939 D24 1.08028 -0.00009 0.00000 -0.02155 -0.02155 1.05874 D25 -0.86611 0.00027 0.00000 0.04382 0.04388 -0.82222 D26 1.23023 0.00038 0.00000 0.05898 0.05897 1.28920 D27 -3.02234 0.00034 0.00000 0.05934 0.05939 -2.96295 D28 -3.00837 0.00034 0.00000 0.04989 0.04994 -2.95843 D29 -0.91204 0.00045 0.00000 0.06505 0.06502 -0.84701 D30 1.11858 0.00042 0.00000 0.06541 0.06545 1.18403 D31 1.23754 0.00005 0.00000 0.05236 0.05236 1.28991 D32 -2.94931 0.00016 0.00000 0.06752 0.06745 -2.88186 D33 -0.91869 0.00012 0.00000 0.06788 0.06787 -0.85082 D34 0.39385 -0.00058 0.00000 -0.05866 -0.05857 0.33528 D35 -2.80796 0.00031 0.00000 -0.02450 -0.02475 -2.83271 D36 -1.72147 -0.00036 0.00000 -0.07009 -0.06995 -1.79141 D37 1.35991 0.00053 0.00000 -0.03594 -0.03613 1.32378 D38 2.54142 -0.00054 0.00000 -0.07052 -0.07041 2.47101 D39 -0.66039 0.00035 0.00000 -0.03636 -0.03659 -0.69698 D40 -0.08059 0.00090 0.00000 0.03608 0.03615 -0.04445 D41 3.08668 0.00088 0.00000 0.03827 0.03838 3.12506 D42 3.12457 -0.00003 0.00000 0.00137 0.00104 3.12561 D43 0.00865 -0.00005 0.00000 0.00356 0.00328 0.01193 Item Value Threshold Converged? Maximum Force 0.016189 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.097497 0.001800 NO RMS Displacement 0.024011 0.001200 NO Predicted change in Energy=-4.503867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.626258 0.167382 -2.032701 2 6 0 -4.095115 0.158848 -1.886209 3 6 0 -3.532806 1.584305 -1.983042 4 6 0 -4.123344 2.482552 -0.886616 5 6 0 -5.616095 2.341108 -0.785640 6 6 0 -6.278724 1.290335 -1.279355 7 1 0 -2.430523 1.567498 -1.908055 8 1 0 -3.818590 -0.287936 -0.911650 9 1 0 -3.641430 -0.483991 -2.661888 10 1 0 -5.899035 0.251625 -3.105366 11 1 0 -6.039738 -0.800950 -1.686072 12 1 0 -3.676198 2.228530 0.097202 13 1 0 -3.852107 3.538495 -1.083422 14 1 0 -6.114032 3.151147 -0.254777 15 1 0 -7.359358 1.186477 -1.189644 16 1 0 -3.771542 2.010586 -2.976622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538158 0.000000 3 C 2.528374 1.535414 0.000000 4 C 2.988690 2.529740 1.535491 0.000000 5 C 2.506062 2.878696 2.519249 1.502833 0.000000 6 C 1.501421 2.533117 2.849853 2.494251 1.336770 7 H 3.491215 2.180743 1.104958 2.178601 3.464990 8 H 2.175254 1.107180 2.175969 2.787312 3.187283 9 H 2.181675 1.104875 2.179559 3.490589 3.924384 10 H 1.110006 2.179238 2.938484 3.612888 3.134824 11 H 1.108505 2.177803 3.473088 3.884981 3.295873 12 H 3.547894 2.897067 2.182430 1.110120 2.134311 13 H 3.925958 3.482174 2.174886 1.107844 2.152688 14 H 3.507390 3.961244 3.479169 2.192961 1.088999 15 H 2.180123 3.492350 3.928135 3.499060 2.129638 16 H 2.779992 2.173163 1.107210 2.171323 2.883058 6 7 8 9 10 6 C 0.000000 7 H 3.909058 0.000000 8 H 2.945913 2.522338 0.000000 9 H 3.466259 2.498633 1.770073 0.000000 10 H 2.134806 3.898160 3.071118 2.415488 0.000000 11 H 2.143830 4.322644 2.407574 2.608556 1.772598 12 H 3.090026 2.451474 2.714896 3.869310 4.370995 13 H 3.313772 2.566271 3.830431 4.326238 4.368259 14 H 2.130611 4.336993 4.186625 5.012202 4.071770 15 H 1.089314 4.995468 3.845544 4.333700 2.583889 16 H 3.112144 1.771016 3.090231 2.517717 2.763466 11 12 13 14 15 11 H 0.000000 12 H 4.236052 0.000000 13 H 4.896907 1.772237 0.000000 14 H 4.203950 2.630237 2.439876 0.000000 15 H 2.436740 4.038256 4.224226 2.506938 0.000000 16 H 3.836009 3.083016 2.434175 3.767835 4.092049 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 -1.486149 -0.142834 0.096790 2 6 0 -0.771759 1.160609 -0.298954 3 6 0 0.629917 1.222072 0.324763 4 6 0 1.488086 0.035298 -0.136590 5 6 0 0.748938 -1.268989 -0.031698 6 6 0 -0.583498 -1.341613 0.047636 7 1 0 1.125070 2.174254 0.061882 8 1 0 -0.694408 1.220662 -1.401795 9 1 0 -1.369253 2.034281 0.017982 10 1 0 -1.896889 -0.047501 1.123590 11 1 0 -2.357592 -0.307537 -0.568225 12 1 0 1.804031 0.179497 -1.190987 13 1 0 2.420510 -0.004930 0.460305 14 1 0 1.383856 -2.153528 -0.051429 15 1 0 -1.114209 -2.290964 0.108324 16 1 0 0.545671 1.208511 1.428679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7132242 4.5380690 2.5450960 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 146.4355555619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.001037 0.000391 -0.023870 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.606485916467E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9997 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 0.001364883 -0.000413131 0.000765765 2 6 -0.000598995 0.000767666 0.000166782 3 6 0.001127786 -0.000877399 -0.000219854 4 6 -0.001286604 0.000704170 -0.000361335 5 6 0.001358162 -0.000838037 0.000867834 6 6 -0.001400013 0.000034168 -0.001190426 7 1 -0.000091900 -0.000112423 -0.000004161 8 1 0.000041927 0.000344886 -0.000165415 9 1 -0.000204340 0.000019473 0.000098739 10 1 -0.000205923 0.000165407 0.000029368 11 1 0.000276936 -0.000174957 -0.000412902 12 1 0.000138601 -0.000020473 -0.000100983 13 1 -0.000038853 -0.000051665 0.000208282 14 1 -0.000695131 -0.001092103 -0.000576064 15 1 0.000082976 0.001630994 0.001007141 16 1 0.000130487 -0.000086576 -0.000112771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630994 RMS 0.000661742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329625 RMS 0.000458412 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -3.74D-04 DEPred=-4.50D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.0182D+00 7.2787D-01 Trust test= 8.31D-01 RLast= 2.43D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00428 0.00771 0.01385 0.02015 Eigenvalues --- 0.02903 0.02987 0.03097 0.03251 0.03503 Eigenvalues --- 0.03524 0.04547 0.04778 0.05846 0.06462 Eigenvalues --- 0.06671 0.07034 0.07249 0.07413 0.07682 Eigenvalues --- 0.09054 0.09605 0.10702 0.11985 0.13452 Eigenvalues --- 0.16445 0.22978 0.23353 0.24489 0.24645 Eigenvalues --- 0.24739 0.24773 0.24841 0.24851 0.25683 Eigenvalues --- 0.26651 0.32069 0.35095 0.36989 0.38451 Eigenvalues --- 0.44285 0.61555 RFO step: Lambda=-2.75909043D-04 EMin= 3.09590203D-03 Quartic linear search produced a step of -0.11137. Iteration 1 RMS(Cart)= 0.01518501 RMS(Int)= 0.00020045 Iteration 2 RMS(Cart)= 0.00021982 RMS(Int)= 0.00005802 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90670 -0.00024 0.00054 -0.00167 -0.00113 2.90557 R2 2.83727 0.00050 -0.00049 -0.00085 -0.00134 2.83594 R3 2.09761 0.00003 0.00003 0.00076 0.00079 2.09840 R4 2.09477 -0.00008 -0.00012 -0.00034 -0.00045 2.09432 R5 2.90151 -0.00055 -0.00004 -0.00097 -0.00103 2.90048 R6 2.09227 -0.00027 -0.00012 -0.00001 -0.00014 2.09213 R7 2.08791 -0.00016 -0.00016 0.00027 0.00011 2.08802 R8 2.90166 0.00045 0.00033 0.00175 0.00208 2.90374 R9 2.08807 -0.00009 -0.00031 0.00044 0.00013 2.08820 R10 2.09232 0.00004 -0.00003 -0.00058 -0.00061 2.09171 R11 2.83994 -0.00050 -0.00071 -0.00584 -0.00654 2.83340 R12 2.09782 -0.00003 0.00010 0.00056 0.00067 2.09849 R13 2.09352 -0.00010 -0.00032 0.00041 0.00009 2.09361 R14 2.52613 -0.00119 0.00303 -0.00822 -0.00518 2.52095 R15 2.05791 -0.00078 -0.00048 0.00088 0.00040 2.05831 R16 2.05850 -0.00015 -0.00068 -0.00039 -0.00107 2.05743 A1 1.97029 -0.00003 0.00064 -0.00534 -0.00476 1.96553 A2 1.91461 0.00003 -0.00002 0.00463 0.00468 1.91929 A3 1.91418 -0.00008 -0.00035 -0.00165 -0.00204 1.91215 A4 1.89792 -0.00005 -0.00064 -0.00256 -0.00320 1.89472 A5 1.91172 0.00020 0.00067 0.00772 0.00844 1.92016 A6 1.85127 -0.00007 -0.00037 -0.00262 -0.00299 1.84828 A7 1.93200 0.00053 0.00023 0.00895 0.00926 1.94126 A8 1.91207 -0.00012 0.00006 -0.00188 -0.00186 1.91021 A9 1.92316 -0.00019 -0.00029 -0.00279 -0.00310 1.92006 A10 1.91631 -0.00012 -0.00037 -0.00514 -0.00556 1.91075 A11 1.92357 -0.00026 0.00037 -0.00024 0.00012 1.92369 A12 1.85524 0.00013 -0.00001 0.00066 0.00065 1.85589 A13 1.93608 -0.00063 -0.00139 -0.00404 -0.00550 1.93058 A14 1.92510 0.00026 0.00103 -0.00344 -0.00243 1.92267 A15 1.91247 0.00000 -0.00016 0.00519 0.00510 1.91757 A16 1.92208 0.00031 0.00046 0.00025 0.00073 1.92281 A17 1.90988 0.00022 0.00020 0.00281 0.00302 1.91290 A18 1.85652 -0.00012 -0.00010 -0.00051 -0.00061 1.85591 A19 1.95512 0.00000 -0.00093 0.00200 0.00099 1.95611 A20 1.92202 -0.00017 -0.00012 -0.00477 -0.00486 1.91715 A21 1.91407 0.00016 0.00073 0.00251 0.00326 1.91734 A22 1.89548 -0.00004 -0.00078 0.00496 0.00424 1.89972 A23 1.92286 0.00009 0.00145 -0.00350 -0.00207 1.92080 A24 1.85139 -0.00005 -0.00033 -0.00141 -0.00175 1.84963 A25 2.14306 0.00093 0.00033 0.01553 0.01582 2.15888 A26 2.00085 0.00076 0.00191 0.01199 0.01389 2.01474 A27 2.13896 -0.00168 -0.00238 -0.02704 -0.02944 2.10952 A28 2.16255 -0.00072 -0.00153 -0.00754 -0.00910 2.15344 A29 1.98353 0.00233 0.00410 0.02640 0.03051 2.01404 A30 2.13681 -0.00160 -0.00257 -0.01883 -0.02138 2.11543 D1 -0.73205 -0.00019 0.00062 -0.01195 -0.01129 -0.74334 D2 1.38370 -0.00008 0.00035 -0.01384 -0.01349 1.37021 D3 -2.86429 -0.00010 0.00020 -0.01577 -0.01558 -2.87987 D4 1.38750 -0.00026 0.00022 -0.01554 -0.01528 1.37222 D5 -2.77994 -0.00014 -0.00005 -0.01744 -0.01748 -2.79742 D6 -0.74474 -0.00016 -0.00020 -0.01936 -0.01957 -0.76431 D7 -2.86899 -0.00037 -0.00043 -0.01699 -0.01737 -2.88637 D8 -0.75325 -0.00026 -0.00071 -0.01889 -0.01957 -0.77283 D9 1.28194 -0.00028 -0.00086 -0.02081 -0.02166 1.26028 D10 0.24808 -0.00035 -0.00001 -0.00368 -0.00357 0.24451 D11 -2.91923 -0.00005 0.00013 -0.00260 -0.00235 -2.92158 D12 -1.88089 -0.00034 0.00005 -0.00421 -0.00412 -1.88500 D13 1.23499 -0.00004 0.00019 -0.00313 -0.00289 1.23209 D14 2.38641 -0.00033 0.00047 -0.00387 -0.00336 2.38305 D15 -0.78090 -0.00003 0.00062 -0.00279 -0.00214 -0.78304 D16 1.03733 -0.00011 0.00163 -0.00332 -0.00176 1.03557 D17 -3.11140 0.00003 0.00197 -0.00811 -0.00620 -3.11760 D18 -1.07327 0.00002 0.00236 -0.00766 -0.00534 -1.07862 D19 -1.07590 -0.00023 0.00165 -0.00338 -0.00176 -1.07766 D20 1.05855 -0.00009 0.00198 -0.00817 -0.00619 1.05236 D21 3.09668 -0.00009 0.00238 -0.00772 -0.00534 3.09134 D22 -3.11384 -0.00016 0.00167 -0.00099 0.00067 -3.11318 D23 -0.97939 -0.00003 0.00200 -0.00578 -0.00377 -0.98316 D24 1.05874 -0.00003 0.00240 -0.00533 -0.00291 1.05582 D25 -0.82222 0.00038 -0.00489 0.03124 0.02629 -0.79594 D26 1.28920 0.00022 -0.00657 0.03557 0.02897 1.31817 D27 -2.96295 0.00015 -0.00661 0.03256 0.02593 -2.93703 D28 -2.95843 0.00028 -0.00556 0.03816 0.03256 -2.92587 D29 -0.84701 0.00011 -0.00724 0.04249 0.03524 -0.81177 D30 1.18403 0.00005 -0.00729 0.03948 0.03220 1.21622 D31 1.28991 0.00012 -0.00583 0.03698 0.03110 1.32101 D32 -2.88186 -0.00004 -0.00751 0.04131 0.03378 -2.84807 D33 -0.85082 -0.00011 -0.00756 0.03830 0.03074 -0.82008 D34 0.33528 -0.00017 0.00652 -0.03796 -0.03156 0.30372 D35 -2.83271 -0.00012 0.00276 -0.01845 -0.01555 -2.84826 D36 -1.79141 0.00007 0.00779 -0.03664 -0.02899 -1.82040 D37 1.32378 0.00012 0.00402 -0.01714 -0.01298 1.31080 D38 2.47101 0.00010 0.00784 -0.03585 -0.02816 2.44285 D39 -0.69698 0.00016 0.00407 -0.01634 -0.01215 -0.70914 D40 -0.04445 0.00033 -0.00403 0.02752 0.02343 -0.02101 D41 3.12506 -0.00006 -0.00427 0.02570 0.02139 -3.13673 D42 3.12561 0.00023 -0.00012 0.00584 0.00590 3.13151 D43 0.01193 -0.00016 -0.00037 0.00402 0.00386 0.01579 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.061767 0.001800 NO RMS Displacement 0.015216 0.001200 NO Predicted change in Energy=-1.469019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.629037 0.167399 -2.037036 2 6 0 -4.099101 0.162751 -1.884164 3 6 0 -3.526299 1.583197 -1.984420 4 6 0 -4.122950 2.485405 -0.893022 5 6 0 -5.609232 2.324086 -0.778780 6 6 0 -6.281475 1.285574 -1.277990 7 1 0 -2.425053 1.556820 -1.896994 8 1 0 -3.827867 -0.276393 -0.904739 9 1 0 -3.644259 -0.487570 -2.652978 10 1 0 -5.902714 0.261123 -3.109119 11 1 0 -6.038195 -0.807012 -1.703317 12 1 0 -3.659845 2.247246 0.087774 13 1 0 -3.870553 3.544044 -1.100385 14 1 0 -6.126126 3.118461 -0.241968 15 1 0 -7.362845 1.211616 -1.175348 16 1 0 -3.749346 2.009267 -2.981370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537562 0.000000 3 C 2.535501 1.534869 0.000000 4 C 2.991692 2.525401 1.536593 0.000000 5 C 2.496979 2.858976 2.518153 1.499370 0.000000 6 C 1.500714 2.528030 2.859828 2.499405 1.334028 7 H 3.495085 2.178539 1.105026 2.180157 3.460939 8 H 2.173306 1.107108 2.171343 2.777541 3.154619 9 H 2.178925 1.104931 2.179211 3.487860 3.908855 10 H 1.110426 2.182479 2.942818 3.609166 3.126089 11 H 1.108267 2.175599 3.478756 3.894195 3.292804 12 H 3.566273 2.902862 2.180088 1.110472 2.134697 13 H 3.920627 3.478461 2.178290 1.107890 2.148192 14 H 3.489719 3.942317 3.486011 2.199397 1.089210 15 H 2.199769 3.500652 3.938496 3.492730 2.114241 16 H 2.795977 2.176193 1.106885 2.174278 2.899946 6 7 8 9 10 6 C 0.000000 7 H 3.915193 0.000000 8 H 2.932447 2.512593 0.000000 9 H 3.462591 2.497500 1.770493 0.000000 10 H 2.132134 3.904127 3.074607 2.422648 0.000000 11 H 2.149187 4.322038 2.409322 2.595155 1.770748 12 H 3.108548 2.437356 2.716996 3.871845 4.381242 13 H 3.308289 2.583237 3.825681 4.326160 4.352271 14 H 2.111149 4.344626 4.152866 4.997609 4.053992 15 H 1.088745 5.002172 3.844928 4.347241 2.602862 16 H 3.136386 1.770404 3.089143 2.520532 2.776567 11 12 13 14 15 11 H 0.000000 12 H 4.265331 0.000000 13 H 4.898356 1.771385 0.000000 14 H 4.189584 2.636341 2.450635 0.000000 15 H 2.471499 4.047248 4.200231 2.456976 0.000000 16 H 3.847556 3.079658 2.430707 3.792587 4.117686 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 -1.494400 -0.024953 0.100599 2 6 0 -0.673120 1.210841 -0.302402 3 6 0 0.728702 1.174108 0.321593 4 6 0 1.487996 -0.084015 -0.127536 5 6 0 0.638115 -1.316198 -0.040714 6 6 0 -0.692657 -1.292520 0.049365 7 1 0 1.294355 2.080972 0.041032 8 1 0 -0.585326 1.251443 -1.405276 9 1 0 -1.202308 2.132023 0.001337 10 1 0 -1.889706 0.101828 1.130505 11 1 0 -2.382354 -0.110878 -0.556980 12 1 0 1.835286 0.039125 -1.175092 13 1 0 2.403029 -0.209767 0.484283 14 1 0 1.179798 -2.260833 -0.065669 15 1 0 -1.270074 -2.213207 0.114850 16 1 0 0.649478 1.185711 1.425579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7186211 4.5411062 2.5471091 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 146.4700435083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.000994 0.000309 0.040115 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.611297533388E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9997 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 -0.000292353 -0.000029771 -0.000020363 2 6 0.000033907 -0.000263907 -0.000416339 3 6 0.000362079 -0.000412575 0.000093086 4 6 0.000222552 0.000393400 -0.000021995 5 6 0.000113238 0.003652150 0.002118669 6 6 -0.001424143 -0.002851842 -0.001941107 7 1 -0.000087206 0.000114833 -0.000044395 8 1 0.000032531 -0.000063152 0.000010363 9 1 -0.000028629 0.000017756 0.000039110 10 1 0.000245480 0.000021178 -0.000000927 11 1 -0.000095496 0.000131112 -0.000033251 12 1 -0.000143411 0.000091528 0.000025227 13 1 0.000134220 -0.000076961 -0.000014357 14 1 0.001085220 0.000668573 0.000347952 15 1 -0.000011011 -0.001155402 -0.000165700 16 1 -0.000146977 -0.000236922 0.000024028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652150 RMS 0.000865707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004808622 RMS 0.000619103 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 DE= -4.81D-05 DEPred=-1.47D-04 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.38D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00254 0.00428 0.00791 0.01591 0.01999 Eigenvalues --- 0.02822 0.02987 0.03090 0.03269 0.03507 Eigenvalues --- 0.03530 0.04533 0.04760 0.05977 0.06461 Eigenvalues --- 0.06775 0.07034 0.07395 0.07433 0.08745 Eigenvalues --- 0.09551 0.09807 0.10593 0.12573 0.13523 Eigenvalues --- 0.16383 0.22961 0.23352 0.24501 0.24646 Eigenvalues --- 0.24739 0.24776 0.24844 0.24932 0.25667 Eigenvalues --- 0.26656 0.32130 0.35072 0.36867 0.38243 Eigenvalues --- 0.44625 0.74501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.23886478D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59885 0.40115 Iteration 1 RMS(Cart)= 0.00630208 RMS(Int)= 0.00004094 Iteration 2 RMS(Cart)= 0.00003671 RMS(Int)= 0.00002274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90557 -0.00009 0.00045 -0.00074 -0.00028 2.90529 R2 2.83594 -0.00003 0.00054 0.00043 0.00097 2.83690 R3 2.09840 -0.00006 -0.00032 0.00036 0.00004 2.09844 R4 2.09432 -0.00009 0.00018 -0.00047 -0.00029 2.09403 R5 2.90048 0.00007 0.00041 -0.00093 -0.00052 2.89997 R6 2.09213 0.00004 0.00005 -0.00013 -0.00007 2.09206 R7 2.08802 -0.00005 -0.00004 -0.00020 -0.00024 2.08778 R8 2.90374 0.00069 -0.00084 0.00073 -0.00011 2.90363 R9 2.08820 -0.00009 -0.00005 -0.00040 -0.00045 2.08775 R10 2.09171 -0.00008 0.00025 0.00007 0.00031 2.09202 R11 2.83340 0.00045 0.00263 0.00002 0.00264 2.83604 R12 2.09849 -0.00006 -0.00027 0.00017 -0.00010 2.09839 R13 2.09361 -0.00004 -0.00004 -0.00005 -0.00009 2.09352 R14 2.52095 0.00481 0.00208 0.00184 0.00392 2.52487 R15 2.05831 0.00014 -0.00016 -0.00117 -0.00133 2.05698 R16 2.05743 0.00007 0.00043 -0.00099 -0.00056 2.05687 A1 1.96553 0.00037 0.00191 0.00084 0.00277 1.96830 A2 1.91929 -0.00018 -0.00188 -0.00117 -0.00307 1.91622 A3 1.91215 -0.00009 0.00082 0.00046 0.00129 1.91344 A4 1.89472 -0.00003 0.00128 -0.00036 0.00092 1.89564 A5 1.92016 -0.00017 -0.00339 0.00073 -0.00267 1.91748 A6 1.84828 0.00008 0.00120 -0.00060 0.00060 1.84888 A7 1.94126 0.00011 -0.00372 -0.00034 -0.00411 1.93715 A8 1.91021 -0.00001 0.00075 0.00069 0.00146 1.91167 A9 1.92006 -0.00006 0.00124 -0.00033 0.00092 1.92098 A10 1.91075 -0.00005 0.00223 -0.00062 0.00163 1.91238 A11 1.92369 0.00001 -0.00005 0.00051 0.00047 1.92416 A12 1.85589 0.00000 -0.00026 0.00012 -0.00015 1.85574 A13 1.93058 0.00064 0.00221 0.00069 0.00293 1.93352 A14 1.92267 -0.00014 0.00098 0.00080 0.00179 1.92446 A15 1.91757 -0.00032 -0.00205 -0.00147 -0.00355 1.91402 A16 1.92281 -0.00024 -0.00029 -0.00041 -0.00073 1.92208 A17 1.91290 -0.00009 -0.00121 0.00023 -0.00099 1.91192 A18 1.85591 0.00013 0.00025 0.00013 0.00038 1.85629 A19 1.95611 0.00036 -0.00040 0.00530 0.00495 1.96106 A20 1.91715 -0.00010 0.00195 -0.00147 0.00048 1.91763 A21 1.91734 -0.00007 -0.00131 -0.00111 -0.00245 1.91489 A22 1.89972 -0.00015 -0.00170 -0.00141 -0.00315 1.89657 A23 1.92080 -0.00008 0.00083 -0.00050 0.00033 1.92113 A24 1.84963 0.00002 0.00070 -0.00119 -0.00049 1.84915 A25 2.15888 -0.00131 -0.00635 -0.00024 -0.00656 2.15232 A26 2.01474 -0.00069 -0.00557 -0.00230 -0.00787 2.00687 A27 2.10952 0.00201 0.01181 0.00256 0.01438 2.12390 A28 2.15344 0.00003 0.00365 -0.00221 0.00146 2.15490 A29 2.01404 -0.00112 -0.01224 0.00276 -0.00950 2.00454 A30 2.11543 0.00109 0.00857 -0.00038 0.00818 2.12362 D1 -0.74334 0.00001 0.00453 -0.00924 -0.00473 -0.74807 D2 1.37021 0.00001 0.00541 -0.00979 -0.00438 1.36583 D3 -2.87987 -0.00003 0.00625 -0.00943 -0.00318 -2.88305 D4 1.37222 0.00010 0.00613 -0.00997 -0.00386 1.36837 D5 -2.79742 0.00009 0.00701 -0.01051 -0.00350 -2.80092 D6 -0.76431 0.00005 0.00785 -0.01016 -0.00230 -0.76662 D7 -2.88637 0.00004 0.00697 -0.01110 -0.00415 -2.89052 D8 -0.77283 0.00003 0.00785 -0.01164 -0.00380 -0.77663 D9 1.26028 -0.00001 0.00869 -0.01129 -0.00260 1.25768 D10 0.24451 0.00014 0.00143 0.00686 0.00825 0.25277 D11 -2.92158 0.00019 0.00094 0.01491 0.01579 -2.90578 D12 -1.88500 0.00015 0.00165 0.00804 0.00968 -1.87532 D13 1.23209 0.00020 0.00116 0.01609 0.01722 1.24932 D14 2.38305 0.00016 0.00135 0.00856 0.00991 2.39296 D15 -0.78304 0.00021 0.00086 0.01662 0.01745 -0.76559 D16 1.03557 0.00003 0.00071 -0.00336 -0.00263 1.03294 D17 -3.11760 0.00006 0.00249 -0.00288 -0.00037 -3.11796 D18 -1.07862 -0.00006 0.00214 -0.00312 -0.00096 -1.07958 D19 -1.07766 0.00001 0.00070 -0.00359 -0.00287 -1.08053 D20 1.05236 0.00004 0.00248 -0.00311 -0.00062 1.05174 D21 3.09134 -0.00008 0.00214 -0.00335 -0.00121 3.09013 D22 -3.11318 0.00004 -0.00027 -0.00366 -0.00392 -3.11710 D23 -0.98316 0.00006 0.00151 -0.00318 -0.00167 -0.98482 D24 1.05582 -0.00006 0.00117 -0.00342 -0.00226 1.05356 D25 -0.79594 0.00000 -0.01055 0.01488 0.00437 -0.79156 D26 1.31817 -0.00002 -0.01162 0.01561 0.00402 1.32218 D27 -2.93703 -0.00009 -0.01040 0.01267 0.00229 -2.93474 D28 -2.92587 -0.00008 -0.01306 0.01369 0.00064 -2.92523 D29 -0.81177 -0.00010 -0.01414 0.01442 0.00028 -0.81149 D30 1.21622 -0.00018 -0.01292 0.01147 -0.00145 1.21478 D31 1.32101 -0.00004 -0.01248 0.01364 0.00119 1.32220 D32 -2.84807 -0.00006 -0.01355 0.01437 0.00083 -2.84725 D33 -0.82008 -0.00014 -0.01233 0.01142 -0.00090 -0.82098 D34 0.30372 -0.00022 0.01266 -0.01802 -0.00531 0.29841 D35 -2.84826 -0.00017 0.00624 -0.01563 -0.00942 -2.85769 D36 -1.82040 -0.00023 0.01163 -0.01864 -0.00697 -1.82737 D37 1.31080 -0.00018 0.00521 -0.01626 -0.01108 1.29972 D38 2.44285 -0.00012 0.01130 -0.01613 -0.00478 2.43807 D39 -0.70914 -0.00007 0.00488 -0.01375 -0.00889 -0.71803 D40 -0.02101 -0.00006 -0.00940 0.00749 -0.00188 -0.02290 D41 -3.13673 -0.00008 -0.00858 -0.00106 -0.00967 3.13678 D42 3.13151 -0.00009 -0.00237 0.00501 0.00264 3.13415 D43 0.01579 -0.00012 -0.00155 -0.00354 -0.00516 0.01063 Item Value Threshold Converged? Maximum Force 0.004809 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.030423 0.001800 NO RMS Displacement 0.006301 0.001200 NO Predicted change in Energy=-5.537876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.628093 0.170397 -2.039114 2 6 0 -4.098632 0.160142 -1.883294 3 6 0 -3.526422 1.580602 -1.982549 4 6 0 -4.125418 2.486829 -0.895857 5 6 0 -5.612966 2.328131 -0.776183 6 6 0 -6.282465 1.285771 -1.276609 7 1 0 -2.425501 1.556722 -1.893324 8 1 0 -3.829319 -0.280569 -0.904087 9 1 0 -3.643668 -0.489892 -2.652097 10 1 0 -5.896053 0.269737 -3.112156 11 1 0 -6.042281 -0.803639 -1.711063 12 1 0 -3.663038 2.254359 0.086585 13 1 0 -3.871751 3.543936 -1.109160 14 1 0 -6.118150 3.124937 -0.233291 15 1 0 -7.361950 1.195517 -1.170367 16 1 0 -3.749190 2.003033 -2.981293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537412 0.000000 3 C 2.531581 1.534595 0.000000 4 C 2.988466 2.527692 1.536537 0.000000 5 C 2.500208 2.866894 2.523447 1.500768 0.000000 6 C 1.501225 2.530659 2.860253 2.498072 1.336102 7 H 3.492814 2.179427 1.104789 2.179394 3.464536 8 H 2.174223 1.107070 2.172277 2.783206 3.162763 9 H 2.179375 1.104805 2.179217 3.489604 3.916432 10 H 1.110446 2.180099 2.934200 3.600364 3.126323 11 H 1.108113 2.176306 3.476760 3.894369 3.296407 12 H 3.566922 2.907905 2.180350 1.110419 2.133548 13 H 3.915395 3.478623 2.176405 1.107844 2.149624 14 H 3.497207 3.948541 3.487396 2.194802 1.088504 15 H 2.193593 3.497072 3.939442 3.495423 2.120646 16 H 2.788644 2.173467 1.107051 2.173625 2.905487 6 7 8 9 10 6 C 0.000000 7 H 3.915344 0.000000 8 H 2.934300 2.514942 0.000000 9 H 3.465284 2.499659 1.770261 0.000000 10 H 2.133277 3.897000 3.074052 2.421142 0.000000 11 H 2.147574 4.322687 2.412885 2.595636 1.771039 12 H 3.107709 2.436849 2.726708 3.877069 4.376873 13 H 3.307399 2.579839 3.830234 4.324863 4.339374 14 H 2.120859 4.341735 4.157665 5.004065 4.060709 15 H 1.088449 5.002166 3.837866 4.343011 2.603165 16 H 3.136541 1.770600 3.088049 2.516780 2.762328 11 12 13 14 15 11 H 0.000000 12 H 4.271263 0.000000 13 H 4.896417 1.770982 0.000000 14 H 4.198008 2.624462 2.447247 0.000000 15 H 2.455709 4.047595 4.207173 2.479478 0.000000 16 H 3.840463 3.079360 2.427814 3.797651 4.121112 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 -1.490890 -0.066205 0.103780 2 6 0 -0.709007 1.192983 -0.304559 3 6 0 0.693453 1.195335 0.318405 4 6 0 1.488761 -0.042561 -0.124363 5 6 0 0.677527 -1.302396 -0.040581 6 6 0 -0.655557 -1.312340 0.048616 7 1 0 1.235494 2.116029 0.037207 8 1 0 -0.624887 1.234918 -1.407631 9 1 0 -1.263817 2.098786 -0.000747 10 1 0 -1.882411 0.052606 1.136101 11 1 0 -2.380106 -0.179850 -0.547599 12 1 0 1.837021 0.086945 -1.170773 13 1 0 2.404583 -0.138373 0.491600 14 1 0 1.255434 -2.224292 -0.071800 15 1 0 -1.217767 -2.242729 0.103555 16 1 0 0.610736 1.207062 1.422299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7090845 4.5438965 2.5447700 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 146.4442498930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.000261 -0.000069 -0.014227 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.617370878493E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9997 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 -0.000107131 0.000003562 -0.000044305 2 6 -0.000151394 0.000044612 0.000076951 3 6 0.000150498 -0.000232521 -0.000092904 4 6 -0.000005935 0.000392960 0.000099891 5 6 0.000437876 0.000816087 0.000435831 6 6 -0.000233752 -0.000961244 -0.000559574 7 1 -0.000012478 0.000009887 -0.000018366 8 1 -0.000012502 0.000006878 -0.000001551 9 1 -0.000033752 -0.000016713 0.000019991 10 1 0.000001877 0.000073370 0.000026554 11 1 0.000021331 -0.000039104 -0.000078259 12 1 -0.000006285 0.000006212 0.000020280 13 1 0.000006040 0.000015099 0.000023555 14 1 0.000031535 0.000009608 0.000018902 15 1 -0.000081121 -0.000075186 0.000086348 16 1 -0.000004807 -0.000053507 -0.000013344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961244 RMS 0.000236106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105415 RMS 0.000133967 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -6.07D-05 DEPred=-5.54D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 2.0182D+00 1.4864D-01 Trust test= 1.10D+00 RLast= 4.95D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00418 0.00779 0.01586 0.02003 Eigenvalues --- 0.02832 0.02992 0.03086 0.03257 0.03505 Eigenvalues --- 0.03536 0.04507 0.04755 0.06019 0.06483 Eigenvalues --- 0.06800 0.07033 0.07395 0.07438 0.08989 Eigenvalues --- 0.09493 0.10110 0.10780 0.12269 0.14059 Eigenvalues --- 0.16406 0.22930 0.23401 0.24500 0.24642 Eigenvalues --- 0.24738 0.24774 0.24844 0.24947 0.25707 Eigenvalues --- 0.26652 0.32126 0.35091 0.36951 0.38014 Eigenvalues --- 0.44542 0.68910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.70213339D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35629 -0.22806 -0.12823 Iteration 1 RMS(Cart)= 0.00685868 RMS(Int)= 0.00002528 Iteration 2 RMS(Cart)= 0.00002951 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90529 -0.00006 -0.00025 0.00006 -0.00019 2.90510 R2 2.83690 -0.00018 0.00017 -0.00091 -0.00073 2.83617 R3 2.09844 -0.00002 0.00012 -0.00005 0.00006 2.09850 R4 2.09403 0.00000 -0.00016 -0.00017 -0.00033 2.09370 R5 2.89997 0.00009 -0.00032 0.00007 -0.00025 2.89972 R6 2.09206 -0.00001 -0.00004 0.00006 0.00002 2.09207 R7 2.08778 -0.00002 -0.00007 -0.00001 -0.00008 2.08770 R8 2.90363 0.00032 0.00023 0.00075 0.00098 2.90461 R9 2.08775 -0.00001 -0.00014 0.00002 -0.00012 2.08762 R10 2.09202 -0.00001 0.00003 -0.00001 0.00002 2.09204 R11 2.83604 0.00001 0.00010 -0.00019 -0.00009 2.83595 R12 2.09839 0.00001 0.00005 0.00003 0.00008 2.09847 R13 2.09352 0.00001 -0.00002 -0.00007 -0.00009 2.09344 R14 2.52487 0.00111 0.00073 0.00116 0.00190 2.52677 R15 2.05698 0.00000 -0.00042 0.00009 -0.00034 2.05664 R16 2.05687 0.00010 -0.00034 0.00076 0.00042 2.05729 A1 1.96830 -0.00007 0.00038 -0.00317 -0.00282 1.96548 A2 1.91622 0.00006 -0.00049 0.00076 0.00027 1.91649 A3 1.91344 -0.00003 0.00020 0.00050 0.00070 1.91414 A4 1.89564 -0.00002 -0.00008 0.00009 0.00001 1.89566 A5 1.91748 0.00007 0.00013 0.00183 0.00197 1.91946 A6 1.84888 -0.00001 -0.00017 0.00021 0.00003 1.84891 A7 1.93715 0.00015 -0.00028 0.00001 -0.00029 1.93686 A8 1.91167 -0.00002 0.00028 -0.00038 -0.00010 1.91157 A9 1.92098 -0.00009 -0.00007 0.00023 0.00017 1.92115 A10 1.91238 -0.00002 -0.00013 0.00023 0.00010 1.91248 A11 1.92416 -0.00004 0.00018 -0.00007 0.00012 1.92427 A12 1.85574 0.00002 0.00003 -0.00002 0.00001 1.85575 A13 1.93352 0.00014 0.00034 0.00132 0.00162 1.93514 A14 1.92446 0.00001 0.00033 -0.00015 0.00018 1.92464 A15 1.91402 -0.00012 -0.00061 -0.00043 -0.00103 1.91299 A16 1.92208 -0.00008 -0.00017 -0.00033 -0.00049 1.92159 A17 1.91192 0.00002 0.00004 -0.00028 -0.00024 1.91168 A18 1.85629 0.00002 0.00006 -0.00019 -0.00014 1.85615 A19 1.96106 -0.00013 0.00189 -0.00096 0.00088 1.96194 A20 1.91763 0.00001 -0.00045 0.00004 -0.00041 1.91723 A21 1.91489 0.00009 -0.00045 0.00034 -0.00010 1.91479 A22 1.89657 0.00000 -0.00058 0.00014 -0.00043 1.89615 A23 1.92113 0.00007 -0.00015 0.00028 0.00014 1.92127 A24 1.84915 -0.00003 -0.00040 0.00025 -0.00016 1.84899 A25 2.15232 -0.00009 -0.00031 0.00076 0.00041 2.15273 A26 2.00687 0.00001 -0.00102 0.00035 -0.00065 2.00622 A27 2.12390 0.00008 0.00135 -0.00109 0.00027 2.12417 A28 2.15490 0.00005 -0.00065 0.00136 0.00069 2.15559 A29 2.00454 -0.00005 0.00053 -0.00073 -0.00020 2.00435 A30 2.12362 -0.00001 0.00017 -0.00064 -0.00046 2.12315 D1 -0.74807 -0.00003 -0.00313 -0.00632 -0.00945 -0.75752 D2 1.36583 0.00003 -0.00329 -0.00629 -0.00958 1.35625 D3 -2.88305 -0.00001 -0.00313 -0.00640 -0.00952 -2.89257 D4 1.36837 -0.00006 -0.00333 -0.00781 -0.01114 1.35723 D5 -2.80092 0.00000 -0.00349 -0.00777 -0.01127 -2.81219 D6 -0.76662 -0.00004 -0.00333 -0.00788 -0.01121 -0.77783 D7 -2.89052 -0.00006 -0.00371 -0.00684 -0.01054 -2.90106 D8 -0.77663 0.00000 -0.00386 -0.00680 -0.01067 -0.78729 D9 1.25768 -0.00004 -0.00370 -0.00691 -0.01061 1.24707 D10 0.25277 0.00005 0.00248 0.00625 0.00873 0.26150 D11 -2.90578 0.00005 0.00533 0.00545 0.01078 -2.89501 D12 -1.87532 0.00004 0.00292 0.00731 0.01023 -1.86509 D13 1.24932 0.00004 0.00576 0.00651 0.01228 1.26159 D14 2.39296 0.00002 0.00310 0.00601 0.00911 2.40206 D15 -0.76559 0.00002 0.00594 0.00521 0.01115 -0.75444 D16 1.03294 0.00007 -0.00116 0.00200 0.00083 1.03377 D17 -3.11796 0.00007 -0.00093 0.00236 0.00143 -3.11653 D18 -1.07958 0.00003 -0.00103 0.00179 0.00076 -1.07882 D19 -1.08053 0.00001 -0.00125 0.00232 0.00107 -1.07947 D20 1.05174 0.00002 -0.00101 0.00268 0.00167 1.05341 D21 3.09013 -0.00003 -0.00111 0.00211 0.00100 3.09113 D22 -3.11710 0.00002 -0.00131 0.00225 0.00093 -3.11617 D23 -0.98482 0.00003 -0.00108 0.00261 0.00153 -0.98329 D24 1.05356 -0.00002 -0.00118 0.00203 0.00086 1.05442 D25 -0.79156 0.00011 0.00493 0.00556 0.01049 -0.78107 D26 1.32218 0.00002 0.00515 0.00511 0.01025 1.33243 D27 -2.93474 0.00004 0.00414 0.00562 0.00977 -2.92497 D28 -2.92523 0.00006 0.00440 0.00509 0.00950 -2.91573 D29 -0.81149 -0.00003 0.00462 0.00464 0.00926 -0.80222 D30 1.21478 -0.00001 0.00361 0.00516 0.00878 1.22355 D31 1.32220 0.00006 0.00441 0.00569 0.01009 1.33229 D32 -2.84725 -0.00002 0.00463 0.00524 0.00986 -2.83739 D33 -0.82098 0.00000 0.00362 0.00575 0.00937 -0.81161 D34 0.29841 -0.00007 -0.00594 -0.00647 -0.01242 0.28599 D35 -2.85769 -0.00008 -0.00535 -0.00501 -0.01036 -2.86805 D36 -1.82737 0.00000 -0.00620 -0.00598 -0.01218 -1.83955 D37 1.29972 -0.00001 -0.00561 -0.00452 -0.01013 1.28959 D38 2.43807 0.00000 -0.00531 -0.00650 -0.01183 2.42624 D39 -0.71803 -0.00001 -0.00473 -0.00505 -0.00977 -0.72780 D40 -0.02290 -0.00005 0.00233 0.00003 0.00235 -0.02054 D41 3.13678 -0.00005 -0.00070 0.00088 0.00017 3.13695 D42 3.13415 -0.00004 0.00170 -0.00153 0.00017 3.13432 D43 0.01063 -0.00004 -0.00134 -0.00068 -0.00202 0.00862 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.026469 0.001800 NO RMS Displacement 0.006859 0.001200 NO Predicted change in Energy=-5.424124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.628961 0.171748 -2.043195 2 6 0 -4.100263 0.159233 -1.881155 3 6 0 -3.525668 1.578519 -1.981388 4 6 0 -4.125688 2.490031 -0.898958 5 6 0 -5.612002 2.325844 -0.772156 6 6 0 -6.281712 1.283154 -1.274292 7 1 0 -2.425089 1.553325 -1.889169 8 1 0 -3.835789 -0.279590 -0.899773 9 1 0 -3.643156 -0.493335 -2.646471 10 1 0 -5.892718 0.280668 -3.116384 11 1 0 -6.045749 -0.804273 -1.725070 12 1 0 -3.658795 2.266522 0.083478 13 1 0 -3.877261 3.546640 -1.120499 14 1 0 -6.116447 3.119550 -0.224414 15 1 0 -7.360577 1.189695 -1.162389 16 1 0 -3.745021 1.998281 -2.982022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537314 0.000000 3 C 2.531139 1.534463 0.000000 4 C 2.990576 2.529423 1.537054 0.000000 5 C 2.501191 2.865212 2.524585 1.500722 0.000000 6 C 1.500839 2.527885 2.860595 2.499173 1.337107 7 H 3.492460 2.179396 1.104723 2.179444 3.464235 8 H 2.174071 1.107078 2.172242 2.784752 3.155869 9 H 2.179380 1.104762 2.179155 3.491005 3.916271 10 H 1.110480 2.180237 2.928406 3.594532 3.123612 11 H 1.107940 2.176608 3.477672 3.901478 3.300578 12 H 3.576642 2.914677 2.180538 1.110462 2.133225 13 H 3.912763 3.478915 2.176752 1.107799 2.149654 14 H 3.497876 3.946298 3.489107 2.194179 1.088326 15 H 2.193292 3.494013 3.940619 3.496395 2.121470 16 H 2.786907 2.172603 1.107062 2.173910 2.911430 6 7 8 9 10 6 C 0.000000 7 H 3.914666 0.000000 8 H 2.926597 2.515663 0.000000 9 H 3.464212 2.499203 1.770239 0.000000 10 H 2.132978 3.892322 3.075421 2.424959 0.000000 11 H 2.148541 4.323699 2.416677 2.591932 1.770952 12 H 3.112916 2.433520 2.735105 3.881968 4.378715 13 H 3.305813 2.583208 3.832816 4.324904 4.325759 14 H 2.121769 4.341727 4.148694 5.003645 4.058669 15 H 1.088672 5.001948 3.827780 4.342154 2.607496 16 H 3.140470 1.770462 3.087507 2.516173 2.753335 11 12 13 14 15 11 H 0.000000 12 H 4.289309 0.000000 13 H 4.898804 1.770873 0.000000 14 H 4.201589 2.619638 2.449352 0.000000 15 H 2.453831 4.051535 4.206000 2.480322 0.000000 16 H 3.837654 3.078422 2.424906 3.805957 4.127605 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 -1.491315 -0.065816 0.108220 2 6 0 -0.709521 1.190764 -0.307877 3 6 0 0.692669 1.196713 0.315345 4 6 0 1.490503 -0.043061 -0.119344 5 6 0 0.677622 -1.302256 -0.043065 6 6 0 -0.656403 -1.311495 0.047199 7 1 0 1.234525 2.116143 0.029943 8 1 0 -0.625235 1.225649 -1.411191 9 1 0 -1.264297 2.098485 -0.009940 10 1 0 -1.873301 0.054463 1.143974 11 1 0 -2.386419 -0.178201 -0.534968 12 1 0 1.848511 0.085657 -1.162602 13 1 0 2.400593 -0.139445 0.504888 14 1 0 1.254896 -2.224176 -0.078721 15 1 0 -1.219151 -2.242125 0.096690 16 1 0 0.608553 1.214456 1.419063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120314 4.5396907 2.5442375 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 146.4372649223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000489 0.000093 -0.000019 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618128555180E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9997 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 0.000134985 0.000182793 -0.000105221 2 6 -0.000053339 -0.000098641 0.000127469 3 6 0.000049129 0.000039976 -0.000070650 4 6 0.000055761 -0.000048149 0.000054760 5 6 -0.000097924 -0.000127868 -0.000348381 6 6 -0.000040827 0.000036408 0.000226628 7 1 0.000011173 -0.000006409 -0.000003586 8 1 -0.000009791 -0.000006228 0.000008514 9 1 -0.000009795 -0.000017539 -0.000001939 10 1 -0.000001032 0.000030153 0.000010874 11 1 -0.000005923 -0.000015361 -0.000012935 12 1 0.000004749 -0.000000600 0.000000337 13 1 -0.000020613 0.000017247 -0.000001840 14 1 -0.000061335 -0.000020515 0.000058682 15 1 0.000036879 0.000023517 0.000069525 16 1 0.000007904 0.000011214 -0.000012236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348381 RMS 0.000082707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256862 RMS 0.000041888 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -7.58D-06 DEPred=-5.42D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 2.0182D+00 1.7197D-01 Trust test= 1.40D+00 RLast= 5.73D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00128 0.00397 0.00759 0.01555 0.02032 Eigenvalues --- 0.02949 0.03006 0.03141 0.03250 0.03501 Eigenvalues --- 0.03544 0.04450 0.04844 0.06045 0.06587 Eigenvalues --- 0.06815 0.07029 0.07401 0.07438 0.08981 Eigenvalues --- 0.09534 0.09939 0.10797 0.13250 0.14097 Eigenvalues --- 0.16505 0.22962 0.23412 0.24500 0.24665 Eigenvalues --- 0.24738 0.24771 0.24844 0.24929 0.25768 Eigenvalues --- 0.26659 0.32421 0.35103 0.37111 0.37916 Eigenvalues --- 0.44862 0.78868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.92647955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11645 0.13133 -0.13508 -0.11270 Iteration 1 RMS(Cart)= 0.00581110 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00002054 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90510 -0.00004 -0.00022 -0.00018 -0.00039 2.90471 R2 2.83617 -0.00001 0.00000 0.00025 0.00026 2.83644 R3 2.09850 -0.00001 0.00011 -0.00009 0.00002 2.09852 R4 2.09370 0.00001 -0.00016 0.00004 -0.00012 2.09358 R5 2.89972 0.00004 -0.00027 0.00021 -0.00006 2.89965 R6 2.09207 0.00001 -0.00003 0.00000 -0.00003 2.09204 R7 2.08770 0.00001 -0.00006 0.00000 -0.00006 2.08764 R8 2.90461 0.00001 0.00032 -0.00003 0.00029 2.90490 R9 2.08762 0.00001 -0.00011 0.00007 -0.00004 2.08758 R10 2.09204 0.00001 0.00001 -0.00001 0.00000 2.09204 R11 2.83595 0.00007 -0.00009 0.00040 0.00031 2.83626 R12 2.09847 0.00000 0.00006 0.00003 0.00008 2.09855 R13 2.09344 0.00001 -0.00002 0.00006 0.00004 2.09348 R14 2.52677 -0.00026 0.00061 -0.00047 0.00014 2.52690 R15 2.05664 0.00004 -0.00032 0.00021 -0.00012 2.05652 R16 2.05729 -0.00003 -0.00021 -0.00007 -0.00028 2.05701 A1 1.96548 0.00007 -0.00018 -0.00054 -0.00075 1.96472 A2 1.91649 0.00002 -0.00020 0.00031 0.00012 1.91661 A3 1.91414 -0.00005 0.00017 0.00002 0.00020 1.91434 A4 1.89566 -0.00002 -0.00013 -0.00004 -0.00016 1.89550 A5 1.91946 -0.00004 0.00052 0.00007 0.00060 1.92006 A6 1.84891 0.00001 -0.00019 0.00023 0.00004 1.84895 A7 1.93686 -0.00004 -0.00001 -0.00072 -0.00075 1.93611 A8 1.91157 -0.00001 0.00014 -0.00003 0.00011 1.91168 A9 1.92115 0.00001 -0.00010 0.00017 0.00008 1.92123 A10 1.91248 0.00005 -0.00021 0.00027 0.00007 1.91255 A11 1.92427 -0.00001 0.00014 0.00016 0.00031 1.92459 A12 1.85575 -0.00001 0.00004 0.00019 0.00022 1.85597 A13 1.93514 -0.00007 0.00030 -0.00030 -0.00004 1.93510 A14 1.92464 0.00002 0.00019 -0.00010 0.00010 1.92474 A15 1.91299 0.00002 -0.00042 0.00034 -0.00007 1.91292 A16 1.92159 0.00003 -0.00016 0.00009 -0.00004 1.92155 A17 1.91168 0.00001 0.00007 0.00007 0.00015 1.91183 A18 1.85615 -0.00001 0.00001 -0.00010 -0.00009 1.85606 A19 1.96194 0.00000 0.00144 0.00040 0.00178 1.96372 A20 1.91723 0.00000 -0.00048 -0.00020 -0.00067 1.91655 A21 1.91479 0.00001 -0.00025 0.00021 -0.00002 1.91476 A22 1.89615 0.00000 -0.00035 -0.00018 -0.00051 1.89564 A23 1.92127 -0.00001 -0.00013 -0.00055 -0.00066 1.92061 A24 1.84899 0.00000 -0.00034 0.00031 -0.00003 1.84895 A25 2.15273 0.00007 0.00021 0.00070 0.00086 2.15359 A26 2.00622 0.00002 -0.00046 -0.00064 -0.00108 2.00513 A27 2.12417 -0.00009 0.00028 -0.00008 0.00021 2.12438 A28 2.15559 -0.00007 -0.00058 -0.00104 -0.00166 2.15393 A29 2.00435 0.00009 0.00106 0.00013 0.00121 2.00555 A30 2.12315 -0.00002 -0.00044 0.00089 0.00047 2.12362 D1 -0.75752 -0.00007 -0.00355 -0.00574 -0.00928 -0.76680 D2 1.35625 -0.00004 -0.00372 -0.00588 -0.00961 1.34665 D3 -2.89257 -0.00004 -0.00365 -0.00557 -0.00922 -2.90180 D4 1.35723 -0.00003 -0.00397 -0.00593 -0.00990 1.34732 D5 -2.81219 0.00000 -0.00415 -0.00608 -0.01023 -2.82242 D6 -0.77783 0.00000 -0.00408 -0.00577 -0.00985 -0.78768 D7 -2.90106 -0.00003 -0.00421 -0.00546 -0.00967 -2.91074 D8 -0.78729 0.00000 -0.00439 -0.00561 -0.01000 -0.79729 D9 1.24707 -0.00001 -0.00432 -0.00530 -0.00962 1.23745 D10 0.26150 0.00007 0.00266 0.00694 0.00959 0.27109 D11 -2.89501 0.00006 0.00490 0.00606 0.01096 -2.88404 D12 -1.86509 0.00001 0.00313 0.00692 0.01005 -1.85504 D13 1.26159 0.00000 0.00537 0.00604 0.01142 1.27301 D14 2.40206 0.00003 0.00314 0.00663 0.00976 2.41183 D15 -0.75444 0.00002 0.00538 0.00575 0.01113 -0.74331 D16 1.03377 -0.00001 -0.00075 0.00114 0.00036 1.03413 D17 -3.11653 0.00000 -0.00062 0.00098 0.00035 -3.11619 D18 -1.07882 0.00000 -0.00075 0.00101 0.00025 -1.07857 D19 -1.07947 -0.00001 -0.00079 0.00146 0.00067 -1.07880 D20 1.05341 0.00000 -0.00066 0.00131 0.00065 1.05407 D21 3.09113 0.00001 -0.00078 0.00134 0.00056 3.09169 D22 -3.11617 -0.00003 -0.00079 0.00097 0.00017 -3.11600 D23 -0.98329 -0.00002 -0.00066 0.00082 0.00016 -0.98314 D24 1.05442 -0.00001 -0.00079 0.00085 0.00006 1.05448 D25 -0.78107 0.00001 0.00527 0.00251 0.00778 -0.77330 D26 1.33243 0.00001 0.00545 0.00241 0.00786 1.34029 D27 -2.92497 0.00002 0.00463 0.00278 0.00741 -2.91756 D28 -2.91573 0.00000 0.00494 0.00277 0.00771 -2.90803 D29 -0.80222 0.00001 0.00512 0.00267 0.00779 -0.79444 D30 1.22355 0.00001 0.00429 0.00305 0.00734 1.23090 D31 1.33229 -0.00001 0.00497 0.00279 0.00776 1.34005 D32 -2.83739 0.00000 0.00516 0.00269 0.00784 -2.82955 D33 -0.81161 0.00000 0.00433 0.00306 0.00740 -0.80421 D34 0.28599 0.00003 -0.00632 -0.00148 -0.00781 0.27818 D35 -2.86805 -0.00002 -0.00529 -0.00342 -0.00871 -2.87676 D36 -1.83955 0.00003 -0.00641 -0.00136 -0.00778 -1.84733 D37 1.28959 -0.00002 -0.00539 -0.00329 -0.00867 1.28092 D38 2.42624 0.00003 -0.00574 -0.00133 -0.00708 2.41916 D39 -0.72780 -0.00002 -0.00471 -0.00327 -0.00798 -0.73578 D40 -0.02054 -0.00004 0.00245 -0.00333 -0.00090 -0.02144 D41 3.13695 -0.00003 0.00003 -0.00239 -0.00236 3.13459 D42 3.13432 0.00001 0.00134 -0.00127 0.00007 3.13438 D43 0.00862 0.00002 -0.00108 -0.00033 -0.00140 0.00722 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.022131 0.001800 NO RMS Displacement 0.005811 0.001200 NO Predicted change in Energy=-2.658789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.629130 0.173895 -2.046314 2 6 0 -4.101210 0.158603 -1.879232 3 6 0 -3.524423 1.576852 -1.981043 4 6 0 -4.126409 2.491679 -0.902291 5 6 0 -5.612008 2.323841 -0.770076 6 6 0 -6.282339 1.281128 -1.271530 7 1 0 -2.424168 1.550501 -1.885603 8 1 0 -3.840777 -0.278135 -0.895859 9 1 0 -3.642868 -0.496616 -2.641492 10 1 0 -5.889272 0.291137 -3.119517 11 1 0 -6.048168 -0.803850 -1.736781 12 1 0 -3.656397 2.274831 0.080201 13 1 0 -3.882415 3.548101 -1.129672 14 1 0 -6.114928 3.115250 -0.217751 15 1 0 -7.360110 1.184281 -1.153584 16 1 0 -3.740273 1.994516 -2.983315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537105 0.000000 3 C 2.530285 1.534431 0.000000 4 C 2.989830 2.529484 1.537206 0.000000 5 C 2.500269 2.863738 2.526350 1.500884 0.000000 6 C 1.500979 2.527190 2.863034 2.499961 1.337180 7 H 3.491798 2.179425 1.104701 2.179528 3.464791 8 H 2.173956 1.107062 2.172252 2.784509 3.150136 9 H 2.179233 1.104730 2.179333 3.491208 3.915953 10 H 1.110488 2.180147 2.922618 3.586944 3.119077 11 H 1.107876 2.176523 3.478030 3.905130 3.302606 12 H 3.581574 2.918159 2.180210 1.110506 2.133023 13 H 3.908518 3.478277 2.176882 1.107820 2.149329 14 H 3.497315 3.944280 3.490929 2.193546 1.088265 15 H 2.194114 3.492708 3.943513 3.497036 2.121683 16 H 2.785752 2.172522 1.107060 2.174151 2.917237 6 7 8 9 10 6 C 0.000000 7 H 3.916010 0.000000 8 H 2.921242 2.516006 0.000000 9 H 3.464676 2.499457 1.770349 0.000000 10 H 2.132989 3.887865 3.076533 2.428043 0.000000 11 H 2.149053 4.324176 2.419938 2.588120 1.770933 12 H 3.116119 2.430520 2.739401 3.884419 4.377096 13 H 3.304380 2.586179 3.833599 4.324664 4.312167 14 H 2.121905 4.341875 4.140852 5.003117 4.055464 15 H 1.088522 5.003348 3.819788 4.342484 2.612655 16 H 3.146622 1.770382 3.087477 2.516360 2.745587 11 12 13 14 15 11 H 0.000000 12 H 4.301194 0.000000 13 H 4.898832 1.770902 0.000000 14 H 4.203720 2.615235 2.450117 0.000000 15 H 2.452341 4.053272 4.205067 2.480908 0.000000 16 H 3.835502 3.077457 2.422772 3.813578 4.136136 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 -1.490779 -0.055322 0.112337 2 6 0 -0.701534 1.193998 -0.310727 3 6 0 0.700466 1.193906 0.312871 4 6 0 1.490356 -0.053318 -0.115506 5 6 0 0.668033 -1.306860 -0.044287 6 6 0 -0.666121 -1.307690 0.045630 7 1 0 1.248459 2.108304 0.023136 8 1 0 -0.616792 1.222166 -1.414181 9 1 0 -1.250663 2.106730 -0.017796 10 1 0 -1.863296 0.068657 1.151107 11 1 0 -2.391926 -0.160462 -0.523484 12 1 0 1.856069 0.071990 -1.156551 13 1 0 2.395664 -0.156813 0.514550 14 1 0 1.239350 -2.232232 -0.084323 15 1 0 -1.235483 -2.234410 0.089177 16 1 0 0.616090 1.217782 1.416453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7104042 4.5410728 2.5442627 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 146.4373357411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000436 -0.000027 0.003388 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618404818670E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9997 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 -0.000084139 0.000147273 -0.000083880 2 6 0.000009514 -0.000084919 0.000101735 3 6 -0.000075715 0.000115729 -0.000039018 4 6 0.000051559 -0.000103004 0.000063751 5 6 -0.000043296 -0.000172931 -0.000384383 6 6 0.000255935 0.000062721 0.000289735 7 1 0.000013857 0.000002114 0.000003228 8 1 -0.000001694 -0.000028924 0.000012845 9 1 0.000011333 -0.000014950 -0.000008175 10 1 -0.000008123 0.000011703 0.000000604 11 1 -0.000016538 -0.000013626 0.000002794 12 1 -0.000008691 0.000011116 0.000004951 13 1 -0.000003282 0.000011582 -0.000017740 14 1 -0.000128451 0.000002576 0.000064713 15 1 0.000022898 0.000035775 -0.000011065 16 1 0.000004831 0.000017766 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384383 RMS 0.000096856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347108 RMS 0.000049862 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 DE= -2.76D-06 DEPred=-2.66D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 2.0182D+00 1.4846D-01 Trust test= 1.04D+00 RLast= 4.95D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00112 0.00387 0.00752 0.01583 0.02029 Eigenvalues --- 0.02945 0.03019 0.03146 0.03251 0.03499 Eigenvalues --- 0.03551 0.04471 0.04842 0.06064 0.06790 Eigenvalues --- 0.06967 0.07026 0.07406 0.07444 0.09021 Eigenvalues --- 0.09536 0.09902 0.11156 0.13132 0.14396 Eigenvalues --- 0.16508 0.23161 0.23502 0.24521 0.24725 Eigenvalues --- 0.24743 0.24783 0.24847 0.24932 0.25813 Eigenvalues --- 0.26660 0.32431 0.35091 0.37287 0.38232 Eigenvalues --- 0.44803 0.79266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.68478133D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55659 -0.45752 -0.33923 0.14787 0.09229 Iteration 1 RMS(Cart)= 0.00259266 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90471 0.00002 -0.00007 0.00013 0.00006 2.90476 R2 2.83644 -0.00011 -0.00003 -0.00023 -0.00027 2.83617 R3 2.09852 0.00000 -0.00007 0.00007 0.00001 2.09853 R4 2.09358 0.00002 0.00001 -0.00003 -0.00002 2.09356 R5 2.89965 0.00008 0.00016 0.00011 0.00027 2.89992 R6 2.09204 0.00002 0.00001 -0.00004 -0.00003 2.09202 R7 2.08764 0.00002 0.00001 -0.00001 0.00000 2.08764 R8 2.90490 -0.00006 0.00009 -0.00009 0.00001 2.90490 R9 2.08758 0.00001 0.00006 -0.00001 0.00005 2.08763 R10 2.09204 0.00001 -0.00002 0.00000 -0.00002 2.09203 R11 2.83626 -0.00002 0.00013 -0.00022 -0.00008 2.83618 R12 2.09855 0.00000 0.00002 -0.00004 -0.00002 2.09853 R13 2.09348 0.00001 0.00003 0.00006 0.00009 2.09356 R14 2.52690 -0.00035 -0.00020 -0.00006 -0.00026 2.52664 R15 2.05652 0.00009 0.00019 0.00017 0.00036 2.05688 R16 2.05701 -0.00003 0.00012 -0.00011 0.00001 2.05702 A1 1.96472 -0.00003 -0.00092 -0.00004 -0.00096 1.96376 A2 1.91661 0.00004 0.00040 -0.00024 0.00015 1.91676 A3 1.91434 -0.00001 0.00006 0.00023 0.00029 1.91462 A4 1.89550 0.00000 -0.00001 0.00007 0.00006 1.89556 A5 1.92006 0.00001 0.00039 0.00008 0.00047 1.92053 A6 1.84895 0.00000 0.00016 -0.00010 0.00005 1.84901 A7 1.93611 -0.00007 -0.00032 -0.00060 -0.00091 1.93520 A8 1.91168 0.00001 -0.00013 0.00031 0.00018 1.91186 A9 1.92123 0.00002 0.00013 0.00010 0.00022 1.92146 A10 1.91255 0.00004 0.00017 0.00026 0.00043 1.91298 A11 1.92459 0.00002 0.00006 0.00003 0.00010 1.92468 A12 1.85597 -0.00002 0.00010 -0.00007 0.00004 1.85601 A13 1.93510 -0.00001 -0.00006 0.00031 0.00027 1.93537 A14 1.92474 0.00000 -0.00013 0.00007 -0.00006 1.92468 A15 1.91292 0.00002 0.00024 -0.00025 -0.00002 1.91290 A16 1.92155 0.00000 0.00004 -0.00016 -0.00013 1.92142 A17 1.91183 0.00000 0.00002 -0.00004 -0.00003 1.91180 A18 1.85606 0.00000 -0.00010 0.00005 -0.00005 1.85601 A19 1.96372 -0.00005 -0.00020 0.00043 0.00026 1.96398 A20 1.91655 0.00003 -0.00008 0.00030 0.00021 1.91676 A21 1.91476 0.00000 0.00026 -0.00049 -0.00023 1.91453 A22 1.89564 0.00001 0.00004 -0.00033 -0.00030 1.89534 A23 1.92061 0.00001 -0.00025 0.00027 0.00001 1.92062 A24 1.84895 0.00000 0.00024 -0.00021 0.00004 1.84899 A25 2.15359 0.00005 0.00064 -0.00063 0.00002 2.15362 A26 2.00513 0.00008 -0.00006 0.00077 0.00071 2.00584 A27 2.12438 -0.00013 -0.00059 -0.00015 -0.00075 2.12363 A28 2.15393 0.00008 -0.00037 0.00045 0.00010 2.15403 A29 2.00555 -0.00001 0.00012 0.00035 0.00047 2.00602 A30 2.12362 -0.00007 0.00022 -0.00081 -0.00059 2.12303 D1 -0.76680 -0.00002 -0.00392 -0.00085 -0.00477 -0.77157 D2 1.34665 -0.00001 -0.00400 -0.00071 -0.00471 1.34194 D3 -2.90180 -0.00001 -0.00388 -0.00056 -0.00443 -2.90623 D4 1.34732 -0.00001 -0.00428 -0.00095 -0.00524 1.34209 D5 -2.82242 0.00000 -0.00436 -0.00081 -0.00517 -2.82759 D6 -0.78768 0.00000 -0.00423 -0.00066 -0.00489 -0.79257 D7 -2.91074 0.00000 -0.00383 -0.00109 -0.00492 -2.91566 D8 -0.79729 0.00001 -0.00391 -0.00095 -0.00485 -0.80215 D9 1.23745 0.00001 -0.00378 -0.00079 -0.00458 1.23287 D10 0.27109 0.00007 0.00455 0.00170 0.00625 0.27734 D11 -2.88404 0.00002 0.00359 0.00101 0.00460 -2.87944 D12 -1.85504 0.00004 0.00466 0.00198 0.00664 -1.84840 D13 1.27301 -0.00001 0.00370 0.00129 0.00499 1.27800 D14 2.41183 0.00004 0.00427 0.00202 0.00629 2.41811 D15 -0.74331 -0.00001 0.00331 0.00133 0.00464 -0.73867 D16 1.03413 0.00000 0.00108 -0.00019 0.00089 1.03502 D17 -3.11619 0.00000 0.00100 -0.00013 0.00087 -3.11531 D18 -1.07857 0.00001 0.00094 -0.00018 0.00077 -1.07780 D19 -1.07880 0.00001 0.00133 -0.00036 0.00097 -1.07782 D20 1.05407 0.00000 0.00125 -0.00030 0.00095 1.05502 D21 3.09169 0.00001 0.00119 -0.00034 0.00085 3.09254 D22 -3.11600 0.00000 0.00107 -0.00045 0.00062 -3.11538 D23 -0.98314 -0.00001 0.00099 -0.00039 0.00060 -0.98254 D24 1.05448 0.00000 0.00093 -0.00043 0.00049 1.05498 D25 -0.77330 -0.00002 0.00189 0.00042 0.00231 -0.77098 D26 1.34029 -0.00001 0.00175 0.00050 0.00226 1.34254 D27 -2.91756 0.00000 0.00215 0.00014 0.00229 -2.91527 D28 -2.90803 -0.00001 0.00207 0.00023 0.00230 -2.90573 D29 -0.79444 0.00000 0.00193 0.00031 0.00224 -0.79220 D30 1.23090 0.00001 0.00233 -0.00006 0.00227 1.23317 D31 1.34005 0.00000 0.00216 0.00028 0.00245 1.34249 D32 -2.82955 0.00000 0.00202 0.00036 0.00239 -2.82716 D33 -0.80421 0.00002 0.00242 0.00000 0.00242 -0.80179 D34 0.27818 0.00004 -0.00139 -0.00017 -0.00155 0.27663 D35 -2.87676 0.00000 -0.00218 -0.00099 -0.00317 -2.87992 D36 -1.84733 0.00002 -0.00119 -0.00059 -0.00178 -1.84910 D37 1.28092 -0.00002 -0.00197 -0.00141 -0.00339 1.27753 D38 2.41916 0.00001 -0.00137 -0.00030 -0.00166 2.41750 D39 -0.73578 -0.00003 -0.00215 -0.00112 -0.00328 -0.73905 D40 -0.02144 -0.00005 -0.00198 -0.00104 -0.00301 -0.02445 D41 3.13459 0.00000 -0.00095 -0.00031 -0.00126 3.13333 D42 3.13438 -0.00002 -0.00112 -0.00017 -0.00130 3.13308 D43 0.00722 0.00004 -0.00009 0.00056 0.00045 0.00768 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.011044 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-5.694285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.629173 0.174737 -2.047745 2 6 0 -4.101513 0.157997 -1.878163 3 6 0 -3.524267 1.576146 -1.980902 4 6 0 -4.126554 2.492439 -0.903559 5 6 0 -5.611811 2.323340 -0.769605 6 6 0 -6.281716 1.279871 -1.269688 7 1 0 -2.424063 1.549559 -1.884645 8 1 0 -3.842954 -0.277901 -0.893940 9 1 0 -3.642393 -0.498277 -2.639045 10 1 0 -5.887624 0.296436 -3.120864 11 1 0 -6.049537 -0.803813 -1.742625 12 1 0 -3.655719 2.278288 0.079118 13 1 0 -3.883857 3.548660 -1.133482 14 1 0 -6.115377 3.113564 -0.215802 15 1 0 -7.359121 1.182108 -1.149155 16 1 0 -3.739219 1.992858 -2.983754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537135 0.000000 3 C 2.529634 1.534573 0.000000 4 C 2.989778 2.529842 1.537209 0.000000 5 C 2.500087 2.863321 2.526535 1.500842 0.000000 6 C 1.500835 2.526287 2.863063 2.499818 1.337042 7 H 3.491342 2.179524 1.104727 2.179457 3.464649 8 H 2.174104 1.107047 2.172680 2.784835 3.148137 9 H 2.179422 1.104730 2.179527 3.491519 3.915984 10 H 1.110492 2.180290 2.919354 3.583327 3.116541 11 H 1.107864 2.176752 3.478214 3.907323 3.304157 12 H 3.583713 2.919814 2.180359 1.110496 2.132758 13 H 3.907092 3.478293 2.176749 1.107867 2.149335 14 H 3.497015 3.943915 3.491859 2.194133 1.088453 15 H 2.194306 3.491742 3.943751 3.496680 2.121217 16 H 2.784530 2.172626 1.107052 2.174125 2.918609 6 7 8 9 10 6 C 0.000000 7 H 3.915660 0.000000 8 H 2.918116 2.516815 0.000000 9 H 3.464531 2.499416 1.770362 0.000000 10 H 2.132910 3.885204 3.077292 2.429975 0.000000 11 H 2.149259 4.324649 2.421954 2.586748 1.770962 12 H 3.116404 2.429895 2.741533 3.885602 4.375959 13 H 3.303889 2.586823 3.834269 4.324665 4.306011 14 H 2.121503 4.342459 4.138334 5.003314 4.053081 15 H 1.088526 5.003076 3.815782 4.342526 2.614833 16 H 3.148121 1.770364 3.087787 2.516735 2.740856 11 12 13 14 15 11 H 0.000000 12 H 4.306792 0.000000 13 H 4.899515 1.770957 0.000000 14 H 4.204921 2.614303 2.451760 0.000000 15 H 2.451754 4.052833 4.204554 2.479631 0.000000 16 H 3.833972 3.077276 2.421766 3.816237 4.138449 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 -1.490436 -0.056191 0.114430 2 6 0 -0.702630 1.192889 -0.312120 3 6 0 0.699332 1.194794 0.311909 4 6 0 1.490591 -0.052372 -0.114116 5 6 0 0.668829 -1.306311 -0.044345 6 6 0 -0.665277 -1.307864 0.044199 7 1 0 1.246691 2.109185 0.020859 8 1 0 -0.618074 1.218407 -1.415639 9 1 0 -1.252367 2.105932 -0.021311 10 1 0 -1.858373 0.067746 1.154841 11 1 0 -2.394329 -0.161454 -0.517440 12 1 0 1.858681 0.072357 -1.154382 13 1 0 2.394479 -0.155081 0.518186 14 1 0 1.239959 -2.231959 -0.085789 15 1 0 -1.233745 -2.235239 0.085517 16 1 0 0.614623 1.220431 1.415418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109609 4.5413023 2.5446381 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 146.4405085870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000044 -0.000357 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618498715463E-02 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 0.9997 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 -0.000019540 0.000032859 -0.000017175 2 6 0.000000522 -0.000007099 0.000026813 3 6 -0.000021571 0.000039982 -0.000002749 4 6 0.000028801 -0.000035979 0.000041229 5 6 -0.000000209 -0.000066316 -0.000176637 6 6 0.000019434 0.000060512 0.000128449 7 1 0.000003823 -0.000000700 0.000000918 8 1 -0.000001639 -0.000005527 0.000002864 9 1 0.000005086 -0.000001988 -0.000002097 10 1 -0.000006328 0.000000611 0.000001835 11 1 -0.000003628 -0.000003671 0.000003704 12 1 0.000011769 0.000002083 -0.000001729 13 1 -0.000009705 0.000002671 -0.000001733 14 1 -0.000014305 -0.000008854 0.000023135 15 1 0.000004302 -0.000017187 -0.000026239 16 1 0.000003188 0.000008604 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176637 RMS 0.000037330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098765 RMS 0.000016059 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 DE= -9.39D-07 DEPred=-5.69D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 2.27D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00361 0.00722 0.01576 0.01931 Eigenvalues --- 0.02747 0.03005 0.03083 0.03278 0.03484 Eigenvalues --- 0.03553 0.04505 0.04714 0.06093 0.06821 Eigenvalues --- 0.07027 0.07168 0.07415 0.07444 0.09061 Eigenvalues --- 0.09546 0.10246 0.10744 0.13473 0.14510 Eigenvalues --- 0.16336 0.22989 0.23373 0.24506 0.24648 Eigenvalues --- 0.24739 0.24770 0.24844 0.24987 0.25811 Eigenvalues --- 0.26654 0.32487 0.34707 0.36843 0.38085 Eigenvalues --- 0.44594 0.72840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.05350216D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12056 -0.07840 -0.11328 0.06785 0.00326 Iteration 1 RMS(Cart)= 0.00021878 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90476 0.00002 0.00000 0.00002 0.00002 2.90479 R2 2.83617 -0.00003 0.00003 0.00000 0.00003 2.83619 R3 2.09853 0.00000 0.00000 -0.00002 -0.00002 2.09850 R4 2.09356 0.00001 0.00002 0.00000 0.00002 2.09358 R5 2.89992 0.00002 0.00005 0.00003 0.00008 2.90000 R6 2.09202 0.00000 -0.00001 0.00001 0.00000 2.09202 R7 2.08764 0.00000 0.00000 0.00001 0.00001 2.08765 R8 2.90490 -0.00004 -0.00006 -0.00001 -0.00006 2.90484 R9 2.08763 0.00000 0.00001 0.00000 0.00002 2.08765 R10 2.09203 0.00000 0.00000 0.00000 -0.00001 2.09202 R11 2.83618 0.00000 0.00000 -0.00002 -0.00002 2.83616 R12 2.09853 0.00000 0.00000 -0.00001 -0.00002 2.09852 R13 2.09356 0.00000 0.00002 -0.00001 0.00001 2.09358 R14 2.52664 -0.00010 -0.00017 0.00004 -0.00014 2.52651 R15 2.05688 0.00001 0.00007 0.00002 0.00008 2.05696 R16 2.05702 -0.00001 -0.00004 0.00001 -0.00002 2.05699 A1 1.96376 0.00000 0.00004 -0.00016 -0.00011 1.96365 A2 1.91676 0.00001 0.00001 0.00011 0.00012 1.91689 A3 1.91462 0.00000 -0.00001 -0.00002 -0.00003 1.91459 A4 1.89556 0.00000 0.00000 -0.00001 -0.00002 1.89554 A5 1.92053 0.00000 -0.00005 0.00010 0.00005 1.92057 A6 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 A7 1.93520 0.00000 -0.00011 0.00015 0.00004 1.93524 A8 1.91186 0.00000 0.00003 -0.00008 -0.00005 1.91181 A9 1.92146 0.00000 0.00002 0.00000 0.00002 1.92147 A10 1.91298 0.00000 0.00004 -0.00001 0.00003 1.91300 A11 1.92468 0.00000 0.00001 -0.00005 -0.00003 1.92465 A12 1.85601 0.00000 0.00001 -0.00002 0.00000 1.85600 A13 1.93537 -0.00002 -0.00009 -0.00009 -0.00018 1.93519 A14 1.92468 0.00001 -0.00002 -0.00002 -0.00005 1.92463 A15 1.91290 0.00001 0.00008 0.00007 0.00015 1.91305 A16 1.92142 0.00000 0.00002 0.00004 0.00006 1.92148 A17 1.91180 0.00000 0.00002 0.00002 0.00005 1.91184 A18 1.85601 0.00000 0.00000 -0.00002 -0.00002 1.85599 A19 1.96398 -0.00002 0.00003 -0.00027 -0.00024 1.96374 A20 1.91676 0.00001 0.00002 -0.00001 0.00002 1.91678 A21 1.91453 0.00000 -0.00001 0.00012 0.00011 1.91464 A22 1.89534 0.00001 -0.00002 0.00023 0.00021 1.89555 A23 1.92062 0.00000 -0.00004 -0.00008 -0.00011 1.92051 A24 1.84899 0.00000 0.00002 0.00002 0.00004 1.84903 A25 2.15362 0.00005 0.00003 0.00032 0.00035 2.15397 A26 2.00584 -0.00001 0.00011 -0.00022 -0.00011 2.00573 A27 2.12363 -0.00004 -0.00015 -0.00011 -0.00026 2.12337 A28 2.15403 -0.00002 -0.00011 -0.00017 -0.00027 2.15375 A29 2.00602 -0.00002 0.00015 -0.00036 -0.00021 2.00581 A30 2.12303 0.00004 -0.00005 0.00052 0.00047 2.12351 D1 -0.77157 0.00000 -0.00028 -0.00018 -0.00046 -0.77203 D2 1.34194 0.00000 -0.00028 -0.00016 -0.00044 1.34150 D3 -2.90623 0.00000 -0.00024 -0.00022 -0.00046 -2.90669 D4 1.34209 0.00000 -0.00024 -0.00023 -0.00047 1.34161 D5 -2.82759 0.00000 -0.00024 -0.00020 -0.00045 -2.82804 D6 -0.79257 0.00000 -0.00020 -0.00027 -0.00047 -0.79304 D7 -2.91566 0.00000 -0.00024 -0.00018 -0.00042 -2.91608 D8 -0.80215 0.00000 -0.00024 -0.00016 -0.00039 -0.80254 D9 1.23287 0.00000 -0.00019 -0.00022 -0.00042 1.23245 D10 0.27734 0.00001 0.00051 0.00036 0.00087 0.27821 D11 -2.87944 0.00000 0.00020 -0.00007 0.00013 -2.87931 D12 -1.84840 0.00000 0.00047 0.00033 0.00079 -1.84760 D13 1.27800 -0.00001 0.00015 -0.00009 0.00006 1.27806 D14 2.41811 0.00001 0.00049 0.00029 0.00078 2.41889 D15 -0.73867 0.00000 0.00018 -0.00013 0.00005 -0.73863 D16 1.03502 0.00000 0.00007 0.00023 0.00030 1.03532 D17 -3.11531 0.00000 0.00002 0.00020 0.00022 -3.11509 D18 -1.07780 0.00000 0.00005 0.00021 0.00026 -1.07754 D19 -1.07782 0.00000 0.00008 0.00024 0.00032 -1.07750 D20 1.05502 0.00000 0.00003 0.00021 0.00024 1.05526 D21 3.09254 0.00000 0.00006 0.00022 0.00028 3.09281 D22 -3.11538 0.00000 0.00003 0.00030 0.00033 -3.11506 D23 -0.98254 0.00000 -0.00002 0.00027 0.00025 -0.98229 D24 1.05498 0.00000 0.00001 0.00028 0.00028 1.05526 D25 -0.77098 -0.00001 -0.00015 -0.00022 -0.00037 -0.77135 D26 1.34254 0.00000 -0.00014 -0.00011 -0.00025 1.34229 D27 -2.91527 0.00001 -0.00011 -0.00002 -0.00013 -2.91540 D28 -2.90573 0.00000 -0.00008 -0.00015 -0.00023 -2.90596 D29 -0.79220 0.00000 -0.00006 -0.00005 -0.00011 -0.79232 D30 1.23317 0.00001 -0.00004 0.00004 0.00000 1.23317 D31 1.34249 0.00000 -0.00010 -0.00017 -0.00027 1.34222 D32 -2.82716 0.00001 -0.00009 -0.00007 -0.00015 -2.82732 D33 -0.80179 0.00001 -0.00006 0.00003 -0.00003 -0.80183 D34 0.27663 0.00002 0.00038 0.00055 0.00094 0.27757 D35 -2.87992 0.00000 0.00002 -0.00015 -0.00013 -2.88005 D36 -1.84910 0.00002 0.00035 0.00058 0.00093 -1.84817 D37 1.27753 -0.00001 -0.00002 -0.00012 -0.00014 1.27739 D38 2.41750 0.00001 0.00036 0.00047 0.00082 2.41832 D39 -0.73905 -0.00001 -0.00001 -0.00024 -0.00024 -0.73930 D40 -0.02445 -0.00002 -0.00056 -0.00063 -0.00119 -0.02564 D41 3.13333 -0.00001 -0.00023 -0.00018 -0.00041 3.13292 D42 3.13308 0.00001 -0.00017 0.00012 -0.00006 3.13303 D43 0.00768 0.00002 0.00016 0.00057 0.00073 0.00840 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-9.728787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1105 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1105 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = -0.0001 ! ! R15 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5154 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8223 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.6999 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6075 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0381 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8788 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5415 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.0913 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6055 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2763 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3413 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8885 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2762 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.601 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0892 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5379 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3414 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5277 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8225 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.6946 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.595 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0435 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9394 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.3931 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9263 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6749 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4166 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9366 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.2077 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.8873 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.5147 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.896 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -162.009 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.411 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.0547 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9597 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6383 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.8906 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -164.98 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.9054 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.224 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5477 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.3229 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.3025 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.4944 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7535 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7547 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.4484 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.1893 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.4982 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.2951 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4458 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.174 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.9221 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0327 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.486 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.3899 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.6553 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.9193 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -161.9846 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9394 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.8497 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0073 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.9458 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1972 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.5124 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.3446 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.4007 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.5265 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.5125 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.4398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.629173 0.174737 -2.047745 2 6 0 -4.101513 0.157997 -1.878163 3 6 0 -3.524267 1.576146 -1.980902 4 6 0 -4.126554 2.492439 -0.903559 5 6 0 -5.611811 2.323340 -0.769605 6 6 0 -6.281716 1.279871 -1.269688 7 1 0 -2.424063 1.549559 -1.884645 8 1 0 -3.842954 -0.277901 -0.893940 9 1 0 -3.642393 -0.498277 -2.639045 10 1 0 -5.887624 0.296436 -3.120864 11 1 0 -6.049537 -0.803813 -1.742625 12 1 0 -3.655719 2.278288 0.079118 13 1 0 -3.883857 3.548660 -1.133482 14 1 0 -6.115377 3.113564 -0.215802 15 1 0 -7.359121 1.182108 -1.149155 16 1 0 -3.739219 1.992858 -2.983754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537135 0.000000 3 C 2.529634 1.534573 0.000000 4 C 2.989778 2.529842 1.537209 0.000000 5 C 2.500087 2.863321 2.526535 1.500842 0.000000 6 C 1.500835 2.526287 2.863063 2.499818 1.337042 7 H 3.491342 2.179524 1.104727 2.179457 3.464649 8 H 2.174104 1.107047 2.172680 2.784835 3.148137 9 H 2.179422 1.104730 2.179527 3.491519 3.915984 10 H 1.110492 2.180290 2.919354 3.583327 3.116541 11 H 1.107864 2.176752 3.478214 3.907323 3.304157 12 H 3.583713 2.919814 2.180359 1.110496 2.132758 13 H 3.907092 3.478293 2.176749 1.107867 2.149335 14 H 3.497015 3.943915 3.491859 2.194133 1.088453 15 H 2.194306 3.491742 3.943751 3.496680 2.121217 16 H 2.784530 2.172626 1.107052 2.174125 2.918609 6 7 8 9 10 6 C 0.000000 7 H 3.915660 0.000000 8 H 2.918116 2.516815 0.000000 9 H 3.464531 2.499416 1.770362 0.000000 10 H 2.132910 3.885204 3.077292 2.429975 0.000000 11 H 2.149259 4.324649 2.421954 2.586748 1.770962 12 H 3.116404 2.429895 2.741533 3.885602 4.375959 13 H 3.303889 2.586823 3.834269 4.324665 4.306011 14 H 2.121503 4.342459 4.138334 5.003314 4.053081 15 H 1.088526 5.003076 3.815782 4.342526 2.614833 16 H 3.148121 1.770364 3.087787 2.516735 2.740856 11 12 13 14 15 11 H 0.000000 12 H 4.306792 0.000000 13 H 4.899515 1.770957 0.000000 14 H 4.204921 2.614303 2.451760 0.000000 15 H 2.451754 4.052833 4.204554 2.479631 0.000000 16 H 3.833972 3.077276 2.421766 3.816237 4.138449 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 -1.490436 -0.056191 0.114430 2 6 0 -0.702630 1.192889 -0.312120 3 6 0 0.699332 1.194794 0.311909 4 6 0 1.490591 -0.052372 -0.114116 5 6 0 0.668829 -1.306311 -0.044345 6 6 0 -0.665277 -1.307864 0.044199 7 1 0 1.246691 2.109185 0.020859 8 1 0 -0.618074 1.218407 -1.415639 9 1 0 -1.252367 2.105932 -0.021311 10 1 0 -1.858373 0.067746 1.154841 11 1 0 -2.394329 -0.161454 -0.517440 12 1 0 1.858681 0.072357 -1.154382 13 1 0 2.394479 -0.155081 0.518186 14 1 0 1.239959 -2.231959 -0.085789 15 1 0 -1.233745 -2.235239 0.085517 16 1 0 0.614623 1.220431 1.415418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109609 4.5413023 2.5446381 ********************************************************************** 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 -- -1.07417 -0.94992 -0.94372 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64365 -0.61393 -0.55268 -0.52877 -0.50812 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34558 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245277 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156622 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877961 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877957 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860939 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867459 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860953 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867458 0.000000 0.000000 0.000000 14 H 0.000000 0.867961 0.000000 0.000000 15 H 0.000000 0.000000 0.867990 0.000000 16 H 0.000000 0.000000 0.000000 0.867566 Mulliken charges: 1 1 C -0.256171 2 C -0.245277 3 C -0.245259 4 C -0.256210 5 C -0.156664 6 C -0.156622 7 H 0.122039 8 H 0.132447 9 H 0.122043 10 H 0.139061 11 H 0.132541 12 H 0.139047 13 H 0.132542 14 H 0.132039 15 H 0.132010 16 H 0.132434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015431 2 C 0.009213 3 C 0.009214 4 C 0.015379 5 C -0.024625 6 C -0.024612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.3719 Z= 0.0002 Tot= 0.3719 N-N= 1.464405085870D+02 E-N=-2.509560484216D+02 KE=-2.116768357765D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C6H10|KH1015|06-Mar-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-5.6291733489,0.1747367163,-2.0477447705|C,-4 .1015127834,0.1579971014,-1.8781627698|C,-3.5242670393,1.5761464833,-1 .9809020906|C,-4.1265544859,2.4924394442,-0.9035593566|C,-5.6118110147 ,2.3233397484,-0.7696051228|C,-6.2817155644,1.2798709184,-1.2696879014 |H,-2.4240625931,1.549558682,-1.8846453413|H,-3.842953632,-0.277900647 2,-0.8939402765|H,-3.6423928917,-0.4982770001,-2.639044739|H,-5.887623 7287,0.2964362057,-3.1208641387|H,-6.0495371259,-0.8038126109,-1.74262 51651|H,-3.6557191907,2.2782884425,0.0791177909|H,-3.8838566979,3.5486 601935,-1.1334816951|H,-6.1153768479,3.113563944,-0.2158024863|H,-7.35 91209693,1.1821077287,-1.1491554691|H,-3.7392185262,1.9928579696,-2.98 37539482||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=6.553e- 009|RMSF=3.733e-005|Dipole=0.1248572,-0.0546217,-0.0533012|PG=C01 [X(C 6H10)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 2 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 09:26:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.6291733489,0.1747367163,-2.0477447705 C,0,-4.1015127834,0.1579971014,-1.8781627698 C,0,-3.5242670393,1.5761464833,-1.9809020906 C,0,-4.1265544859,2.4924394442,-0.9035593566 C,0,-5.6118110147,2.3233397484,-0.7696051228 C,0,-6.2817155644,1.2798709184,-1.2696879014 H,0,-2.4240625931,1.549558682,-1.8846453413 H,0,-3.842953632,-0.2779006472,-0.8939402765 H,0,-3.6423928917,-0.4982770001,-2.639044739 H,0,-5.8876237287,0.2964362057,-3.1208641387 H,0,-6.0495371259,-0.8038126109,-1.7426251651 H,0,-3.6557191907,2.2782884425,0.0791177909 H,0,-3.8838566979,3.5486601935,-1.1334816951 H,0,-6.1153768479,3.113563944,-0.2158024863 H,0,-7.3591209693,1.1821077287,-1.1491554691 H,0,-3.7392185262,1.9928579696,-2.9837539482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1105 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1079 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.107 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1047 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1105 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1079 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.337 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5154 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.8223 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.6999 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 108.6075 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.0381 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.9402 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8788 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5415 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.0913 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.6055 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.2763 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.3413 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8885 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.2762 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.601 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.0892 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.5379 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 106.3414 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5277 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.8225 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.6946 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.595 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 110.0435 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9394 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 123.3931 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 114.9263 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 121.6749 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4166 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 114.9366 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 121.6409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.2077 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 76.8873 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -166.5147 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 76.896 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -162.009 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -45.411 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -167.0547 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -45.9597 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 70.6383 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 15.8906 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -164.98 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -105.9054 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) 73.224 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 138.5477 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -42.3229 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 59.3025 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -178.4944 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -61.7535 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -61.7547 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 60.4484 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 177.1893 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -178.4982 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -56.2951 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 60.4458 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -44.174 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 76.9221 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -167.0327 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -166.486 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -45.3899 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 70.6553 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 76.9193 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -161.9846 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -45.9394 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 15.8497 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -165.0073 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -105.9458 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 73.1972 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 138.5124 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) -42.3446 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -1.4007 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) 179.5265 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 179.5125 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) 0.4398 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.629173 0.174737 -2.047745 2 6 0 -4.101513 0.157997 -1.878163 3 6 0 -3.524267 1.576146 -1.980902 4 6 0 -4.126554 2.492439 -0.903559 5 6 0 -5.611811 2.323340 -0.769605 6 6 0 -6.281716 1.279871 -1.269688 7 1 0 -2.424063 1.549559 -1.884645 8 1 0 -3.842954 -0.277901 -0.893940 9 1 0 -3.642393 -0.498277 -2.639045 10 1 0 -5.887624 0.296436 -3.120864 11 1 0 -6.049537 -0.803813 -1.742625 12 1 0 -3.655719 2.278288 0.079118 13 1 0 -3.883857 3.548660 -1.133482 14 1 0 -6.115377 3.113564 -0.215802 15 1 0 -7.359121 1.182108 -1.149155 16 1 0 -3.739219 1.992858 -2.983754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537135 0.000000 3 C 2.529634 1.534573 0.000000 4 C 2.989778 2.529842 1.537209 0.000000 5 C 2.500087 2.863321 2.526535 1.500842 0.000000 6 C 1.500835 2.526287 2.863063 2.499818 1.337042 7 H 3.491342 2.179524 1.104727 2.179457 3.464649 8 H 2.174104 1.107047 2.172680 2.784835 3.148137 9 H 2.179422 1.104730 2.179527 3.491519 3.915984 10 H 1.110492 2.180290 2.919354 3.583327 3.116541 11 H 1.107864 2.176752 3.478214 3.907323 3.304157 12 H 3.583713 2.919814 2.180359 1.110496 2.132758 13 H 3.907092 3.478293 2.176749 1.107867 2.149335 14 H 3.497015 3.943915 3.491859 2.194133 1.088453 15 H 2.194306 3.491742 3.943751 3.496680 2.121217 16 H 2.784530 2.172626 1.107052 2.174125 2.918609 6 7 8 9 10 6 C 0.000000 7 H 3.915660 0.000000 8 H 2.918116 2.516815 0.000000 9 H 3.464531 2.499416 1.770362 0.000000 10 H 2.132910 3.885204 3.077292 2.429975 0.000000 11 H 2.149259 4.324649 2.421954 2.586748 1.770962 12 H 3.116404 2.429895 2.741533 3.885602 4.375959 13 H 3.303889 2.586823 3.834269 4.324665 4.306011 14 H 2.121503 4.342459 4.138334 5.003314 4.053081 15 H 1.088526 5.003076 3.815782 4.342526 2.614833 16 H 3.148121 1.770364 3.087787 2.516735 2.740856 11 12 13 14 15 11 H 0.000000 12 H 4.306792 0.000000 13 H 4.899515 1.770957 0.000000 14 H 4.204921 2.614303 2.451760 0.000000 15 H 2.451754 4.052833 4.204554 2.479631 0.000000 16 H 3.833972 3.077276 2.421766 3.816237 4.138449 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 -1.490436 -0.056191 0.114430 2 6 0 -0.702630 1.192889 -0.312120 3 6 0 0.699332 1.194794 0.311909 4 6 0 1.490591 -0.052372 -0.114116 5 6 0 0.668829 -1.306311 -0.044345 6 6 0 -0.665277 -1.307864 0.044199 7 1 0 1.246691 2.109185 0.020859 8 1 0 -0.618074 1.218407 -1.415639 9 1 0 -1.252367 2.105932 -0.021311 10 1 0 -1.858373 0.067746 1.154841 11 1 0 -2.394329 -0.161454 -0.517440 12 1 0 1.858681 0.072357 -1.154382 13 1 0 2.394479 -0.155081 0.518186 14 1 0 1.239959 -2.231959 -0.085789 15 1 0 -1.233745 -2.235239 0.085517 16 1 0 0.614623 1.220431 1.415418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109609 4.5413023 2.5446381 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 146.4405085870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Cyclohexene.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=895192. 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(RPM6) = -0.618498715474E-02 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.20D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.43D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07417 -0.94992 -0.94372 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64365 -0.61393 -0.55268 -0.52877 -0.50812 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34558 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245277 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156622 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877961 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867553 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877957 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860939 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867459 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860953 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867458 0.000000 0.000000 0.000000 14 H 0.000000 0.867961 0.000000 0.000000 15 H 0.000000 0.000000 0.867990 0.000000 16 H 0.000000 0.000000 0.000000 0.867566 Mulliken charges: 1 1 C -0.256171 2 C -0.245277 3 C -0.245259 4 C -0.256210 5 C -0.156664 6 C -0.156622 7 H 0.122039 8 H 0.132447 9 H 0.122043 10 H 0.139061 11 H 0.132541 12 H 0.139047 13 H 0.132542 14 H 0.132039 15 H 0.132010 16 H 0.132434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015431 2 C 0.009213 3 C 0.009214 4 C 0.015379 5 C -0.024625 6 C -0.024612 APT charges: 1 1 C -0.292146 2 C -0.217311 3 C -0.217263 4 C -0.292203 5 C -0.129133 6 C -0.129077 7 H 0.113939 8 H 0.117543 9 H 0.113948 10 H 0.132894 11 H 0.134529 12 H 0.132875 13 H 0.134525 14 H 0.139696 15 H 0.139631 16 H 0.117524 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024723 2 C 0.014180 3 C 0.014201 4 C -0.024803 5 C 0.010563 6 C 0.010554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.3719 Z= 0.0002 Tot= 0.3719 N-N= 1.464405085870D+02 E-N=-2.509560484227D+02 KE=-2.116768357721D+01 Exact polarizability: 59.570 0.021 39.690 -2.209 -0.001 28.856 Approx polarizability: 42.265 0.018 26.400 -1.794 -0.001 20.193 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 --- -3.4287 -0.0594 -0.0098 0.0249 3.0204 4.2431 Low frequencies --- 119.2044 243.5085 343.3695 Diagonal vibrational polarizability: 3.6272038 1.9678244 6.5579729 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 -- 119.2043 243.5085 343.3695 Red. masses -- 1.7420 1.7367 1.8426 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8567 0.2426 0.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 2 6 -0.01 -0.04 -0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 3 6 -0.01 0.04 -0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 4 6 0.02 -0.01 0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 5 6 -0.02 0.00 -0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 6 6 -0.02 0.00 -0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 7 1 -0.01 0.00 -0.19 0.04 -0.03 -0.44 0.01 0.01 0.05 8 1 -0.02 -0.21 -0.06 -0.25 0.32 0.12 0.01 -0.03 -0.02 9 1 -0.01 0.00 -0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 10 1 0.30 0.02 0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.16 11 1 -0.15 0.05 0.38 0.05 -0.01 -0.16 -0.13 0.12 0.29 12 1 0.30 -0.02 0.24 0.12 -0.15 0.08 -0.35 -0.07 -0.17 13 1 -0.15 -0.05 0.38 -0.05 -0.01 0.16 0.13 0.12 -0.29 14 1 -0.03 0.00 -0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 15 1 -0.03 0.00 -0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 16 1 -0.02 0.21 -0.06 0.25 0.32 -0.12 -0.01 -0.03 0.02 4 5 6 A A A Frequencies -- 469.4617 480.0932 672.2447 Red. masses -- 2.7733 4.2420 1.7010 Frc consts -- 0.3601 0.5761 0.4529 IR Inten -- 7.2847 0.2498 43.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 2 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 3 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 4 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 5 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 6 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 7 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 8 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 9 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 10 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 11 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 12 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 13 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 14 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 -0.01 0.14 0.31 15 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 16 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.01 7 8 9 A A A Frequencies -- 763.9045 806.1258 918.4858 Red. masses -- 1.3112 1.3467 2.3141 Frc consts -- 0.4508 0.5156 1.1502 IR Inten -- 31.3260 6.5389 18.4830 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 2 6 0.01 0.01 -0.05 -0.01 -0.04 -0.05 -0.09 0.13 0.04 3 6 0.01 -0.01 -0.05 0.01 -0.04 0.06 -0.09 -0.13 0.04 4 6 0.03 0.02 0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 5 6 -0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 6 6 -0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 7 1 0.03 0.04 0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 8 1 -0.15 0.16 -0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 9 1 0.03 -0.04 0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 10 1 -0.13 0.11 -0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 11 1 0.13 -0.08 -0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 12 1 -0.13 -0.11 -0.05 -0.33 0.10 -0.06 -0.01 0.06 -0.03 13 1 0.13 0.08 -0.11 0.25 -0.02 -0.27 0.23 -0.03 -0.17 14 1 -0.05 0.07 -0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 15 1 -0.05 -0.07 -0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 16 1 -0.15 -0.16 -0.04 0.05 0.29 0.03 0.17 0.21 0.02 10 11 12 A A A Frequencies -- 929.1630 942.4435 960.7274 Red. masses -- 1.6648 1.5035 1.9422 Frc consts -- 0.8468 0.7868 1.0562 IR Inten -- 5.9301 4.4417 0.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.03 0.03 0.00 0.11 0.09 0.04 0.01 2 6 -0.07 0.10 0.03 0.02 -0.01 -0.05 0.07 -0.10 0.05 3 6 0.06 0.10 -0.03 0.02 0.01 -0.05 -0.07 -0.10 -0.05 4 6 0.08 -0.03 0.03 0.03 0.00 0.11 -0.09 0.04 -0.01 5 6 0.01 -0.05 0.06 -0.02 0.01 -0.08 0.00 0.05 0.11 6 6 -0.01 -0.05 -0.06 -0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 0.11 0.14 0.29 0.13 -0.01 0.14 -0.15 -0.05 -0.12 8 1 0.05 -0.20 0.02 -0.34 -0.02 -0.06 -0.02 -0.07 0.02 9 1 -0.11 0.14 -0.29 0.13 0.01 0.14 0.15 -0.05 0.12 10 1 0.05 -0.20 0.04 -0.32 -0.10 -0.03 -0.02 -0.12 -0.01 11 1 -0.15 0.03 0.09 0.22 0.03 -0.22 0.15 0.23 -0.14 12 1 -0.05 -0.20 -0.04 -0.32 0.10 -0.03 0.02 -0.12 0.01 13 1 0.15 0.03 -0.09 0.22 -0.03 -0.22 -0.16 0.23 0.14 14 1 -0.05 -0.06 -0.48 0.00 0.00 0.34 0.01 0.09 -0.54 15 1 0.05 -0.06 0.48 0.00 0.00 0.34 -0.01 0.09 0.54 16 1 -0.05 -0.20 -0.02 -0.34 0.02 -0.06 0.02 -0.07 -0.02 13 14 15 A A A Frequencies -- 995.0274 1027.9312 1071.6619 Red. masses -- 1.9166 2.1219 2.0041 Frc consts -- 1.1180 1.3210 1.3561 IR Inten -- 15.8052 9.1671 0.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 2 6 -0.05 -0.10 0.02 -0.06 0.02 -0.03 -0.02 0.02 -0.12 3 6 -0.05 0.10 0.02 0.06 0.01 0.03 0.02 0.02 0.12 4 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 5 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 6 6 -0.05 0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 7 1 -0.41 0.30 0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 8 1 0.04 0.05 0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 9 1 -0.41 -0.31 0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 10 1 0.04 0.03 -0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 11 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 12 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 13 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 14 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 15 1 -0.32 0.23 0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 16 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 0.08 0.29 0.08 16 17 18 A A A Frequencies -- 1108.9374 1122.2851 1156.1659 Red. masses -- 1.1194 1.2306 1.1446 Frc consts -- 0.8111 0.9132 0.9015 IR Inten -- 4.2151 1.7837 0.9671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.04 -0.03 0.05 -0.03 0.05 0.03 2 6 0.01 0.01 0.00 0.07 0.02 -0.02 0.00 -0.01 -0.03 3 6 0.01 -0.01 0.00 -0.07 0.02 0.02 0.00 0.01 -0.03 4 6 -0.02 -0.01 0.04 0.04 -0.03 -0.05 -0.03 -0.05 0.03 5 6 0.00 0.02 -0.05 0.01 0.00 -0.01 0.03 0.03 0.01 6 6 0.00 -0.02 -0.05 -0.01 0.00 0.01 0.03 -0.03 0.01 7 1 -0.13 0.07 -0.01 0.32 -0.22 -0.03 -0.28 0.16 -0.02 8 1 0.26 0.18 0.02 0.27 0.24 0.01 0.17 0.19 -0.01 9 1 -0.13 -0.07 -0.01 -0.32 -0.22 0.03 -0.28 -0.16 -0.02 10 1 -0.08 0.46 -0.05 -0.09 -0.17 0.04 -0.10 -0.05 0.01 11 1 0.03 -0.35 0.02 -0.02 0.37 -0.04 -0.01 0.48 -0.07 12 1 -0.08 -0.46 -0.05 0.09 -0.17 -0.04 -0.10 0.05 0.01 13 1 0.03 0.35 0.02 0.02 0.37 0.04 -0.01 -0.48 -0.07 14 1 0.09 0.06 0.11 -0.14 -0.10 0.01 0.23 0.14 -0.02 15 1 0.09 -0.06 0.11 0.14 -0.10 -0.01 0.23 -0.14 -0.02 16 1 0.26 -0.18 0.02 -0.27 0.23 -0.01 0.17 -0.19 -0.01 19 20 21 A A A Frequencies -- 1168.7770 1184.5221 1193.3253 Red. masses -- 1.2395 1.4373 1.3884 Frc consts -- 0.9976 1.1882 1.1649 IR Inten -- 0.1101 1.4605 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 2 6 -0.05 -0.04 0.05 0.08 0.02 0.11 0.03 0.06 -0.06 3 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 4 6 -0.01 0.05 0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 5 6 0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 6 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 7 1 0.42 -0.23 0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 8 1 0.15 -0.04 0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 9 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 10 1 -0.02 0.26 -0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 11 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 12 1 0.02 0.26 0.05 -0.07 0.49 0.04 -0.04 0.46 0.08 13 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 14 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 15 1 -0.34 0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 16 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0438 1268.1508 1269.7133 Red. masses -- 1.0652 1.0977 1.1220 Frc consts -- 0.9434 1.0401 1.0658 IR Inten -- 0.9918 58.6999 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.06 0.01 0.02 -0.07 0.00 0.02 2 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 0.00 0.01 -0.06 -0.01 0.02 0.07 0.00 -0.02 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.18 -0.10 0.02 -0.01 0.03 0.08 0.07 -0.03 0.07 8 1 -0.43 -0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 9 1 -0.18 -0.10 -0.02 -0.01 -0.03 0.08 -0.07 -0.03 -0.07 10 1 -0.03 0.23 -0.06 0.45 0.03 0.18 0.45 0.04 0.18 11 1 -0.01 0.31 -0.03 0.26 -0.04 -0.41 0.25 -0.04 -0.41 12 1 0.03 0.23 0.06 0.46 -0.03 0.18 -0.45 0.04 -0.18 13 1 0.01 0.31 0.03 0.26 0.04 -0.42 -0.25 -0.04 0.40 14 1 -0.23 -0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 15 1 0.23 -0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 16 1 0.43 -0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 25 26 27 A A A Frequencies -- 1283.5452 1288.9920 1293.2377 Red. masses -- 2.0733 1.1012 1.2391 Frc consts -- 2.0125 1.0780 1.2210 IR Inten -- 0.0473 19.3844 8.7648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 2 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 3 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 4 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 7 1 0.09 -0.10 -0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 8 1 -0.33 -0.25 -0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 9 1 -0.09 -0.10 0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 10 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 11 1 -0.10 -0.09 0.12 -0.05 -0.02 0.07 0.03 -0.10 -0.04 12 1 0.07 0.04 0.04 0.07 -0.02 0.02 0.06 0.10 0.04 13 1 0.10 -0.09 -0.12 0.04 -0.02 -0.07 0.03 0.10 -0.04 14 1 0.38 0.26 -0.03 0.02 0.02 0.00 -0.02 0.00 0.00 15 1 -0.38 0.26 0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 16 1 0.33 -0.25 0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 28 29 30 A A A Frequencies -- 1308.1732 1323.8366 1344.8558 Red. masses -- 1.8250 1.2997 1.7431 Frc consts -- 1.8401 1.3420 1.8575 IR Inten -- 11.6340 4.0162 25.1677 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 2 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 3 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 4 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 5 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 6 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 0.28 -0.04 0.35 0.27 -0.15 0.04 0.24 -0.19 -0.06 8 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 9 1 0.28 0.04 0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 10 1 -0.05 -0.26 0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 11 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 12 1 -0.05 0.26 0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 13 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 14 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 15 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 16 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.3643 1800.7737 2663.6867 Red. masses -- 2.0048 9.2583 1.0776 Frc consts -- 2.1667 17.6889 4.5048 IR Inten -- 1.0874 0.6458 1.3018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 0.04 2 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 3 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 4 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 -0.04 5 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 6 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 7 1 -0.31 0.18 0.00 -0.03 0.02 0.01 0.14 0.23 -0.06 8 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.36 9 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 -0.14 0.23 0.06 10 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 0.15 -0.05 -0.38 11 1 -0.05 -0.13 0.05 0.03 -0.19 -0.06 -0.29 -0.03 -0.18 12 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 -0.16 -0.05 0.38 13 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 0.29 -0.03 0.18 14 1 -0.44 -0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 15 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 16 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.37 34 35 36 A A A Frequencies -- 2665.6080 2678.0393 2686.5863 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6342 IR Inten -- 26.5252 10.3652 77.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 2 6 0.01 -0.01 -0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 3 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 4 6 0.01 -0.01 0.05 0.01 -0.01 0.04 0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.17 0.04 0.18 0.30 -0.08 0.25 0.42 -0.11 8 1 -0.01 -0.01 0.24 -0.02 -0.03 0.39 0.02 0.03 -0.39 9 1 -0.10 0.17 0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 10 1 0.18 -0.06 -0.44 -0.12 0.04 0.29 0.08 -0.02 -0.17 11 1 -0.35 -0.03 -0.22 0.28 0.03 0.17 -0.21 -0.02 -0.13 12 1 0.18 0.06 -0.44 0.12 0.04 -0.29 0.08 0.02 -0.17 13 1 -0.35 0.03 -0.21 -0.28 0.03 -0.17 -0.20 0.02 -0.13 14 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 -0.01 0.01 0.23 0.02 -0.03 -0.39 0.02 -0.03 -0.39 37 38 39 A A A Frequencies -- 2738.6571 2740.0959 2743.7429 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.6529 2.4990 25.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 4 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 -0.09 0.03 -0.02 -0.03 0.01 -0.27 -0.44 0.15 8 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.46 9 1 -0.05 0.09 0.03 0.02 -0.04 -0.01 0.27 -0.44 -0.15 10 1 -0.15 0.06 0.44 0.15 -0.06 -0.45 -0.01 0.00 0.04 11 1 -0.41 -0.05 -0.30 0.41 0.05 0.30 0.00 0.00 0.00 12 1 -0.15 -0.06 0.44 -0.15 -0.06 0.44 0.01 0.00 -0.04 13 1 -0.42 0.05 -0.30 -0.41 0.05 -0.30 0.00 0.00 0.00 14 1 0.04 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 15 1 0.04 0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.03 0.00 16 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.8280 2747.7520 2759.5911 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6931 4.8327 IR Inten -- 83.5527 25.4246 48.9207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 2 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 5 6 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 6 6 0.03 0.04 0.00 0.01 0.01 0.00 0.03 0.05 0.00 7 1 -0.07 -0.11 0.04 0.21 0.35 -0.12 0.01 0.02 -0.01 8 1 0.01 0.00 -0.16 -0.04 -0.01 0.51 0.00 0.00 -0.02 9 1 -0.07 0.11 0.04 0.21 -0.35 -0.12 -0.01 0.02 0.01 10 1 0.00 0.00 0.00 -0.04 0.01 0.10 -0.02 0.01 0.06 11 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 -0.08 -0.01 -0.05 12 1 0.00 0.00 0.00 -0.04 -0.01 0.10 0.02 0.01 -0.06 13 1 -0.04 0.00 -0.03 -0.04 0.00 -0.04 0.08 -0.01 0.05 14 1 -0.36 0.56 0.03 -0.11 0.17 0.01 0.37 -0.59 -0.03 15 1 -0.36 -0.57 0.03 -0.11 -0.17 0.01 -0.37 -0.58 0.03 16 1 0.01 0.00 -0.16 -0.04 0.01 0.51 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.09408 397.40609 709.23297 X 1.00000 0.00076 -0.00246 Y -0.00076 1.00000 0.00000 Z 0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21795 0.12212 Rotational constants (GHZ): 4.71096 4.54130 2.54464 Zero-point vibrational energy 356538.8 (Joules/Mol) 85.21483 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.51 350.35 494.03 675.45 690.75 (Kelvin) 967.21 1099.09 1159.83 1321.49 1336.86 1355.96 1382.27 1431.62 1478.96 1541.88 1595.51 1614.72 1663.46 1681.61 1704.26 1716.93 1764.00 1824.58 1826.83 1846.73 1854.57 1860.68 1882.17 1904.70 1934.95 1948.63 2590.91 3832.45 3835.21 3853.10 3865.39 3940.31 3942.38 3947.63 3950.63 3953.40 3970.43 Zero-point correction= 0.135798 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106831 Sum of electronic and zero-point Energies= 0.129613 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.789 21.906 74.944 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.633 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.774 1.777 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.726849D-49 -49.138556 -113.145706 Total V=0 0.210995D+14 13.324272 30.680270 Vib (Bot) 0.211415D-61 -61.674864 -142.011622 Vib (Bot) 1 0.171466D+01 0.234179 0.539216 Vib (Bot) 2 0.803937D+00 -0.094778 -0.218235 Vib (Bot) 3 0.539618D+00 -0.267914 -0.616894 Vib (Bot) 4 0.359456D+00 -0.444355 -1.023164 Vib (Bot) 5 0.348335D+00 -0.458003 -1.054591 Vib (V=0) 0.613711D+01 0.787964 1.814353 Vib (V=0) 1 0.228608D+01 0.359091 0.826837 Vib (V=0) 2 0.144674D+01 0.160390 0.369312 Vib (V=0) 3 0.123565D+01 0.091897 0.211601 Vib (V=0) 4 0.111580D+01 0.047586 0.109571 Vib (V=0) 5 0.110937D+01 0.045078 0.103796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117628D+06 5.070511 11.675283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019540 0.000032859 -0.000017176 2 6 0.000000522 -0.000007099 0.000026812 3 6 -0.000021572 0.000039982 -0.000002749 4 6 0.000028802 -0.000035980 0.000041230 5 6 -0.000000209 -0.000066318 -0.000176634 6 6 0.000019433 0.000060513 0.000128446 7 1 0.000003823 -0.000000700 0.000000918 8 1 -0.000001639 -0.000005527 0.000002864 9 1 0.000005086 -0.000001987 -0.000002097 10 1 -0.000006328 0.000000611 0.000001835 11 1 -0.000003628 -0.000003671 0.000003704 12 1 0.000011769 0.000002083 -0.000001729 13 1 -0.000009705 0.000002671 -0.000001734 14 1 -0.000014304 -0.000008855 0.000023136 15 1 0.000004302 -0.000017187 -0.000026239 16 1 0.000003188 0.000008604 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176634 RMS 0.000037330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098765 RMS 0.000016058 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03960 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07643 0.07834 0.09215 Eigenvalues --- 0.09508 0.10803 0.10837 0.14156 0.15162 Eigenvalues --- 0.15894 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27977 0.32130 0.36329 0.36530 0.38198 Eigenvalues --- 0.43744 0.71669 Angle between quadratic step and forces= 67.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026013 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90476 0.00002 0.00000 0.00004 0.00004 2.90481 R2 2.83617 -0.00003 0.00000 0.00001 0.00001 2.83618 R3 2.09853 0.00000 0.00000 -0.00001 -0.00001 2.09851 R4 2.09356 0.00001 0.00000 0.00002 0.00002 2.09358 R5 2.89992 0.00002 0.00000 0.00008 0.00008 2.90000 R6 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R7 2.08764 0.00000 0.00000 0.00001 0.00001 2.08765 R8 2.90490 -0.00004 0.00000 -0.00010 -0.00010 2.90481 R9 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R10 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 R11 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R12 2.09853 0.00000 0.00000 -0.00002 -0.00002 2.09851 R13 2.09356 0.00000 0.00000 0.00002 0.00002 2.09358 R14 2.52664 -0.00010 0.00000 -0.00015 -0.00015 2.52649 R15 2.05688 0.00001 0.00000 0.00010 0.00010 2.05698 R16 2.05702 -0.00001 0.00000 -0.00003 -0.00003 2.05698 A1 1.96376 0.00000 0.00000 -0.00003 -0.00003 1.96373 A2 1.91676 0.00001 0.00000 0.00008 0.00008 1.91684 A3 1.91462 0.00000 0.00000 -0.00003 -0.00003 1.91460 A4 1.89556 0.00000 0.00000 -0.00003 -0.00003 1.89553 A5 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A6 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 A7 1.93520 0.00000 0.00000 0.00001 0.00001 1.93521 A8 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A9 1.92146 0.00000 0.00000 0.00002 0.00002 1.92148 A10 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A11 1.92468 0.00000 0.00000 -0.00004 -0.00004 1.92465 A12 1.85601 0.00000 0.00000 -0.00001 -0.00001 1.85599 A13 1.93537 -0.00002 0.00000 -0.00016 -0.00016 1.93521 A14 1.92468 0.00001 0.00000 -0.00003 -0.00003 1.92465 A15 1.91290 0.00001 0.00000 0.00012 0.00012 1.91302 A16 1.92142 0.00000 0.00000 0.00006 0.00006 1.92148 A17 1.91180 0.00000 0.00000 0.00004 0.00004 1.91183 A18 1.85601 0.00000 0.00000 -0.00001 -0.00001 1.85599 A19 1.96398 -0.00002 0.00000 -0.00024 -0.00024 1.96373 A20 1.91676 0.00001 0.00000 0.00008 0.00008 1.91684 A21 1.91453 0.00000 0.00000 0.00007 0.00007 1.91460 A22 1.89534 0.00001 0.00000 0.00019 0.00019 1.89553 A23 1.92062 0.00000 0.00000 -0.00009 -0.00009 1.92053 A24 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 A25 2.15362 0.00005 0.00000 0.00023 0.00023 2.15385 A26 2.00584 -0.00001 0.00000 -0.00002 -0.00002 2.00583 A27 2.12363 -0.00004 0.00000 -0.00023 -0.00023 2.12340 A28 2.15403 -0.00002 0.00000 -0.00018 -0.00018 2.15385 A29 2.00602 -0.00002 0.00000 -0.00020 -0.00020 2.00583 A30 2.12303 0.00004 0.00000 0.00037 0.00037 2.12340 D1 -0.77157 0.00000 0.00000 -0.00011 -0.00011 -0.77168 D2 1.34194 0.00000 0.00000 -0.00007 -0.00007 1.34187 D3 -2.90623 0.00000 0.00000 -0.00008 -0.00008 -2.90631 D4 1.34209 0.00000 0.00000 -0.00011 -0.00011 1.34198 D5 -2.82759 0.00000 0.00000 -0.00007 -0.00007 -2.82766 D6 -0.79257 0.00000 0.00000 -0.00008 -0.00008 -0.79266 D7 -2.91566 0.00000 0.00000 -0.00007 -0.00007 -2.91573 D8 -0.80215 0.00000 0.00000 -0.00003 -0.00003 -0.80218 D9 1.23287 0.00000 0.00000 -0.00005 -0.00005 1.23282 D10 0.27734 0.00001 0.00000 0.00058 0.00058 0.27793 D11 -2.87944 0.00000 0.00000 -0.00026 -0.00026 -2.87970 D12 -1.84840 0.00000 0.00000 0.00052 0.00052 -1.84788 D13 1.27800 -0.00001 0.00000 -0.00032 -0.00032 1.27768 D14 2.41811 0.00001 0.00000 0.00053 0.00053 2.41865 D15 -0.73867 0.00000 0.00000 -0.00031 -0.00031 -0.73898 D16 1.03502 0.00000 0.00000 0.00024 0.00024 1.03526 D17 -3.11531 0.00000 0.00000 0.00018 0.00018 -3.11513 D18 -1.07780 0.00000 0.00000 0.00022 0.00022 -1.07759 D19 -1.07782 0.00000 0.00000 0.00024 0.00024 -1.07759 D20 1.05502 0.00000 0.00000 0.00018 0.00018 1.05520 D21 3.09254 0.00000 0.00000 0.00021 0.00021 3.09275 D22 -3.11538 0.00000 0.00000 0.00025 0.00025 -3.11513 D23 -0.98254 0.00000 0.00000 0.00019 0.00019 -0.98234 D24 1.05498 0.00000 0.00000 0.00022 0.00022 1.05520 D25 -0.77098 -0.00001 0.00000 -0.00070 -0.00070 -0.77168 D26 1.34254 0.00000 0.00000 -0.00057 -0.00057 1.34198 D27 -2.91527 0.00001 0.00000 -0.00046 -0.00046 -2.91573 D28 -2.90573 0.00000 0.00000 -0.00059 -0.00059 -2.90632 D29 -0.79220 0.00000 0.00000 -0.00046 -0.00046 -0.79266 D30 1.23317 0.00001 0.00000 -0.00035 -0.00035 1.23282 D31 1.34249 0.00000 0.00000 -0.00063 -0.00063 1.34187 D32 -2.82716 0.00001 0.00000 -0.00049 -0.00049 -2.82766 D33 -0.80179 0.00001 0.00000 -0.00039 -0.00039 -0.80218 D34 0.27663 0.00002 0.00000 0.00130 0.00130 0.27793 D35 -2.87992 0.00000 0.00000 0.00022 0.00022 -2.87970 D36 -1.84910 0.00002 0.00000 0.00123 0.00123 -1.84787 D37 1.27753 -0.00001 0.00000 0.00015 0.00015 1.27768 D38 2.41750 0.00001 0.00000 0.00115 0.00115 2.41865 D39 -0.73905 -0.00001 0.00000 0.00007 0.00007 -0.73898 D40 -0.02445 -0.00002 0.00000 -0.00126 -0.00126 -0.02570 D41 3.13333 -0.00001 0.00000 -0.00036 -0.00036 3.13297 D42 3.13308 0.00001 0.00000 -0.00011 -0.00011 3.13297 D43 0.00768 0.00002 0.00000 0.00079 0.00079 0.00846 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-9.859436D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1105 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1105 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = -0.0001 ! ! R15 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5154 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8223 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.6999 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6075 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0381 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8788 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5415 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.0913 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6055 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2763 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3413 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8885 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2762 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.601 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0892 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5379 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3414 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5277 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8225 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.6946 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.595 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0435 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9394 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.3931 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9263 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6749 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4166 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9366 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.2077 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.8873 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.5147 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.896 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -162.009 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.411 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.0547 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9597 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6383 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.8906 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -164.98 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.9054 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.224 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5477 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.3229 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.3025 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.4944 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7535 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7547 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.4484 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.1893 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.4982 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.2951 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4458 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.174 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.9221 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0327 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.486 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.3899 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.6553 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.9193 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -161.9846 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9394 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.8497 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0073 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.9458 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1972 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.5124 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.3446 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.4007 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.5265 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.5125 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.4398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C6H10|KH1015|06-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-5.6291733489,0.1747367163,-2.0477447705|C,-4.1 015127834,0.1579971014,-1.8781627698|C,-3.5242670393,1.5761464833,-1.9 809020906|C,-4.1265544859,2.4924394442,-0.9035593566|C,-5.6118110147,2 .3233397484,-0.7696051228|C,-6.2817155644,1.2798709184,-1.2696879014|H ,-2.4240625931,1.549558682,-1.8846453413|H,-3.842953632,-0.2779006472, -0.8939402765|H,-3.6423928917,-0.4982770001,-2.639044739|H,-5.88762372 87,0.2964362057,-3.1208641387|H,-6.0495371259,-0.8038126109,-1.7426251 651|H,-3.6557191907,2.2782884425,0.0791177909|H,-3.8838566979,3.548660 1935,-1.1334816951|H,-6.1153768479,3.113563944,-0.2158024863|H,-7.3591 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