Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1508. 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 22-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloadditio n-TS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) freq pm6 integral=grid=ultrafine -------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=120,19=15,26=1,38=1/1,3; 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=4,11=1,14=-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; 1/11=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 -2.32468 0.45274 -2.49749 H -1.42253 1.04962 -2.49749 H -3.22681 1.04962 -2.49749 C -2.32468 -0.87458 -2.49749 H -3.22682 -1.47147 -2.49749 H -1.42254 -1.47147 -2.49749 C -3.64936 0.3754 -0.81775 H -4.63805 0.82803 -0.94502 C -3.64501 -1.09209 -0.868 H -4.63102 -1.54081 -1.02614 C -2.57298 1.14429 -0.63544 H -1.57263 0.75702 -0.50422 H -2.61828 2.22327 -0.60458 C -2.56406 -1.86527 -0.7385 H -1.56599 -1.48196 -0.58089 H -2.60296 -2.94408 -0.78153 Add virtual bond connecting atoms C7 and H3 Dist= 3.51D+00. Add virtual bond connecting atoms C9 and H5 Dist= 3.26D+00. The following ModRedundant input section has been read: B 4 14 F B 1 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0018 frozen, calculate D2E/DX2 analyt! ! R5 R(3,7) 1.8587 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.0329 frozen, calculate D2E/DX2 analyt! ! R9 R(5,9) 1.7245 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0948 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.4684 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3353 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.02 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4897 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4903 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 89.3945 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 123.4897 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 123.4903 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.02 calculate D2E/DX2 analytically ! ! A8 A(4,5,9) 94.6373 calculate D2E/DX2 analytically ! ! A9 A(3,7,8) 87.1495 calculate D2E/DX2 analytically ! ! A10 A(3,7,9) 109.3253 calculate D2E/DX2 analytically ! ! A11 A(3,7,11) 74.4101 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 114.3238 calculate D2E/DX2 analytically ! ! A13 A(8,7,11) 120.3826 calculate D2E/DX2 analytically ! ! A14 A(9,7,11) 125.2936 calculate D2E/DX2 analytically ! ! A15 A(5,9,7) 104.6499 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 89.5272 calculate D2E/DX2 analytically ! ! A17 A(5,9,14) 76.5827 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 114.3238 calculate D2E/DX2 analytically ! ! A19 A(7,9,14) 125.2936 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 120.3826 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 123.8066 calculate D2E/DX2 analytically ! ! A22 A(7,11,13) 123.0371 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 113.1563 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 123.8066 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 123.0371 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.1563 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) -115.3402 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,7) 64.6598 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,3,7,8) -169.1212 calculate D2E/DX2 analytically ! ! D8 D(1,3,7,9) -54.314 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,11) 68.2202 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,9) -71.4393 calculate D2E/DX2 analytically ! ! D11 D(6,4,5,9) 108.5607 calculate D2E/DX2 analytically ! ! D12 D(4,5,9,7) 53.8071 calculate D2E/DX2 analytically ! ! D13 D(4,5,9,10) 168.8686 calculate D2E/DX2 analytically ! ! D14 D(4,5,9,14) -69.6683 calculate D2E/DX2 analytically ! ! D15 D(3,7,9,5) 0.4677 calculate D2E/DX2 analytically ! ! D16 D(3,7,9,10) -95.7786 calculate D2E/DX2 analytically ! ! D17 D(3,7,9,14) 84.2214 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,5) 96.2463 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 180.0 calculate D2E/DX2 analytically ! ! D21 D(11,7,9,5) -83.7537 calculate D2E/DX2 analytically ! ! D22 D(11,7,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,7,9,14) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,7,11,12) -102.9107 calculate D2E/DX2 analytically ! ! D25 D(3,7,11,13) 77.0893 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,9,14,15) 98.6092 calculate D2E/DX2 analytically ! ! D31 D(5,9,14,16) -81.3908 calculate D2E/DX2 analytically ! ! D32 D(7,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(7,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 89 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324677 0.452735 -2.497487 2 1 0 -1.422530 1.049621 -2.497487 3 1 0 -3.226812 1.049625 -2.497487 4 6 0 -2.324677 -0.874580 -2.497487 5 1 0 -3.226825 -1.471465 -2.497487 6 1 0 -1.422543 -1.471469 -2.497487 7 6 0 -3.649359 0.375397 -0.817747 8 1 0 -4.638046 0.828028 -0.945020 9 6 0 -3.645007 -1.092092 -0.867999 10 1 0 -4.631022 -1.540805 -1.026137 11 6 0 -2.572982 1.144292 -0.635441 12 1 0 -1.572632 0.757016 -0.504216 13 1 0 -2.618281 2.223269 -0.604581 14 6 0 -2.564058 -1.865268 -0.738500 15 1 0 -1.565993 -1.481957 -0.580887 16 1 0 -2.602959 -2.944078 -0.781530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804282 0.000000 4 C 1.327315 2.125187 2.125184 0.000000 5 H 2.125187 3.100219 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100210 1.081722 1.804282 7 C 2.140628 2.869647 1.858671 2.477650 2.531988 8 H 2.811170 3.577542 2.109702 3.265074 3.112776 9 C 2.604802 3.490211 2.723430 2.108510 1.724538 10 H 3.385012 4.378311 3.293479 2.815663 2.035056 11 C 2.001780 2.190826 1.975771 2.757665 3.276723 12 H 2.152043 2.020217 2.606734 2.683432 3.416959 13 H 2.608465 2.527917 2.308863 3.642247 4.195770 14 C 2.919672 3.590781 3.468412 2.032930 1.920515 15 H 2.827012 3.178495 3.583376 2.148922 2.536105 16 H 3.815795 4.504171 4.391283 2.702735 2.345700 6 7 8 9 10 6 H 0.000000 7 C 3.345317 0.000000 8 H 4.247035 1.094795 0.000000 9 C 2.781817 1.468355 2.163081 0.000000 10 H 3.530442 2.163081 2.370232 1.094795 0.000000 11 C 3.410709 1.335299 2.111955 2.490931 3.405572 12 H 2.993627 2.134650 3.097760 2.801121 3.860847 13 H 4.320182 2.126780 2.478316 3.480686 4.289183 14 C 2.133582 2.490931 3.405572 1.335299 2.111955 15 H 1.921990 2.801121 3.860847 2.134650 3.097760 16 H 2.550778 3.480686 4.289183 2.126780 2.478316 11 12 13 14 15 11 C 0.000000 12 H 1.080696 0.000000 13 H 1.080368 1.803706 0.000000 14 C 3.011338 2.813217 4.091089 0.000000 15 H 2.813217 2.240295 3.851827 1.080696 0.000000 16 H 4.091089 3.851827 5.170399 1.080368 1.803706 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 -0.823942 1.152740 -0.305767 2 1 0 -1.453551 1.668028 0.407122 3 1 0 -1.386278 0.571630 -1.024246 4 6 0 0.501339 1.225933 -0.299541 5 1 0 1.130949 0.710645 -1.012431 6 1 0 1.063675 1.807044 0.418938 7 6 0 -0.628632 -0.978777 -0.333689 8 1 0 -1.048909 -1.503693 -1.197638 9 6 0 0.834390 -0.855396 -0.353947 10 1 0 1.312714 -1.304530 -1.230338 11 6 0 -1.429029 -0.511537 0.627599 12 1 0 -1.074280 0.013730 1.502899 13 1 0 -2.503401 -0.623013 0.605389 14 6 0 1.571371 -0.258505 0.586054 15 1 0 1.157878 0.201974 1.471992 16 1 0 2.648219 -0.188562 0.534058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3783702 3.9543091 2.9135907 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 149.3300406161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.240901499343 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0114 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=1.67D-02 Max=9.18D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.96D-03 Max=3.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.46D-04 Max=4.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.19D-04 Max=9.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.06D-05 Max=1.36D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.21D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.81D-07 Max=5.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.33D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=1.51D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=2.39D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14175 -0.99413 -0.91272 -0.81981 -0.72717 Alpha occ. eigenvalues -- -0.68350 -0.63549 -0.59333 -0.54234 -0.52741 Alpha occ. eigenvalues -- -0.51642 -0.46253 -0.44218 -0.43155 -0.42266 Alpha occ. eigenvalues -- -0.33059 -0.30176 Alpha virt. eigenvalues -- 0.01080 0.06123 0.08379 0.16341 0.18806 Alpha virt. eigenvalues -- 0.21079 0.21204 0.21257 0.21562 0.22428 Alpha virt. eigenvalues -- 0.22678 0.22883 0.23176 0.24305 0.25260 Alpha virt. eigenvalues -- 0.25419 0.25731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.338316 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857374 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.352707 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829654 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855478 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.141069 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862446 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114779 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862786 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.265953 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857035 0.000000 0.000000 0.000000 14 C 0.000000 4.289436 0.000000 0.000000 15 H 0.000000 0.000000 0.838428 0.000000 16 H 0.000000 0.000000 0.000000 0.854067 Mulliken charges: 1 1 C -0.338316 2 H 0.142626 3 H 0.160572 4 C -0.352707 5 H 0.170346 6 H 0.144522 7 C -0.141069 8 H 0.137554 9 C -0.114779 10 H 0.137214 11 C -0.265953 12 H 0.158956 13 H 0.142965 14 C -0.289436 15 H 0.161572 16 H 0.145933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035119 4 C -0.037839 7 C -0.003515 9 C 0.022435 11 C 0.035968 14 C 0.018070 APT charges: 1 1 C -0.338316 2 H 0.142626 3 H 0.160572 4 C -0.352707 5 H 0.170346 6 H 0.144522 7 C -0.141069 8 H 0.137554 9 C -0.114779 10 H 0.137214 11 C -0.265953 12 H 0.158956 13 H 0.142965 14 C -0.289436 15 H 0.161572 16 H 0.145933 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035119 4 C -0.037839 7 C -0.003515 9 C 0.022435 11 C 0.035968 14 C 0.018070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0563 Y= -0.5105 Z= 0.4303 Tot= 0.6700 N-N= 1.493300406161D+02 E-N=-2.560093011123D+02 KE=-2.119828963855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.897 1.817 28.361 -0.445 11.268 30.307 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 0.028451330 0.029704286 -0.055135744 2 1 0.004605495 0.000616001 -0.011154996 3 1 -0.003192120 0.009526400 -0.051330411 4 6 0.035235876 -0.023696080 -0.071938703 5 1 -0.003943869 -0.006384490 -0.066446493 6 1 0.005620859 0.000139043 -0.013465207 7 6 -0.057250650 -0.025420565 0.065515671 8 1 -0.001283761 -0.000104433 0.001412933 9 6 -0.056057767 0.023227417 0.071070745 10 1 -0.001775611 -0.000337235 0.001242036 11 6 0.019252455 0.019567570 0.043512686 12 1 0.005126734 0.000751818 0.017088147 13 1 -0.000354290 0.002483869 0.002198020 14 6 0.020397456 -0.025757438 0.050481104 15 1 0.005159151 -0.002246440 0.016566231 16 1 0.000008710 -0.002069724 0.000383981 ------------------------------------------------------------------- Cartesian Forces: Max 0.071938703 RMS 0.029982315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081826666 RMS 0.020231956 Search for a local minimum. Step number 1 out of a maximum of 89 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 --- 0.00651 0.01175 0.01464 0.01784 0.01970 Eigenvalues --- 0.02203 0.02476 0.02562 0.03103 0.03416 Eigenvalues --- 0.03791 0.03997 0.05488 0.06171 0.07255 Eigenvalues --- 0.07969 0.08202 0.08849 0.08929 0.09201 Eigenvalues --- 0.09746 0.11411 0.11563 0.11768 0.12549 Eigenvalues --- 0.13896 0.23040 0.24171 0.26918 0.27177 Eigenvalues --- 0.27300 0.27502 0.27990 0.28153 0.28205 Eigenvalues --- 0.28302 0.34811 0.72410 0.75695 0.77191 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.32769873D-02 EMin= 6.51478698D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.06007629 RMS(Int)= 0.00186248 Iteration 2 RMS(Cart)= 0.00244257 RMS(Int)= 0.00055925 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00055925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055925 Iteration 1 RMS(Cart)= 0.00008657 RMS(Int)= 0.00003755 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00004110 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00004318 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00004384 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.00418 0.00000 0.00036 0.00036 2.04453 R2 2.04416 0.01269 0.00000 0.01223 0.01200 2.05616 R3 2.50826 0.04376 0.00000 0.04159 0.04083 2.54909 R4 3.78282 0.08002 0.00000 0.00000 0.00000 3.78281 R5 3.51238 0.06023 0.00000 0.16279 0.16346 3.67584 R6 2.04418 0.01395 0.00000 0.00902 0.00851 2.05268 R7 2.04416 0.00461 0.00000 -0.00004 -0.00004 2.04412 R8 3.84168 0.08183 0.00000 0.00000 0.00000 3.84168 R9 3.25891 0.08050 0.00000 0.21038 0.21044 3.46935 R10 2.06886 0.00095 0.00000 -0.00575 -0.00575 2.06311 R11 2.77479 -0.00650 0.00000 -0.04363 -0.04286 2.73192 R12 2.52335 0.02299 0.00000 0.02799 0.02811 2.55146 R13 2.06886 0.00156 0.00000 -0.00572 -0.00572 2.06315 R14 2.52335 0.02249 0.00000 0.02555 0.02547 2.54882 R15 2.04222 0.00655 0.00000 0.00746 0.00746 2.04968 R16 2.04160 0.00256 0.00000 0.00308 0.00308 2.04468 R17 2.04222 0.00638 0.00000 0.00722 0.00722 2.04944 R18 2.04160 0.00205 0.00000 0.00237 0.00237 2.04397 A1 1.97257 0.00738 0.00000 0.01773 0.01723 1.98980 A2 2.15530 0.00324 0.00000 -0.00329 -0.00379 2.15151 A3 2.15531 -0.01062 0.00000 -0.01444 -0.01538 2.13993 A4 1.56023 0.02826 0.00000 0.01727 0.01772 1.57795 A5 2.15530 -0.01391 0.00000 -0.02036 -0.02092 2.13438 A6 2.15531 0.00366 0.00000 -0.00023 -0.00042 2.15489 A7 1.97257 0.01024 0.00000 0.02058 0.02037 1.99294 A8 1.65173 0.02334 0.00000 0.00471 0.00550 1.65723 A9 1.52105 0.00014 0.00000 0.01674 0.01721 1.53826 A10 1.90809 -0.00358 0.00000 -0.01638 -0.01712 1.89097 A11 1.29870 0.00225 0.00000 -0.03388 -0.03517 1.26354 A12 1.99533 0.00528 0.00000 0.02626 0.02584 2.02117 A13 2.10107 0.01171 0.00000 0.02407 0.02350 2.12457 A14 2.18679 -0.01699 0.00000 -0.05033 -0.05024 2.13654 A15 1.82648 -0.00147 0.00000 -0.00440 -0.00422 1.82226 A16 1.56254 -0.00141 0.00000 0.00773 0.00796 1.57050 A17 1.33662 0.00343 0.00000 -0.03277 -0.03424 1.30238 A18 1.99533 0.00392 0.00000 0.02575 0.02529 2.02062 A19 2.18679 -0.01834 0.00000 -0.05575 -0.05553 2.13125 A20 2.10107 0.01442 0.00000 0.02999 0.02957 2.13064 A21 2.16083 0.00529 0.00000 0.00495 0.00450 2.16533 A22 2.14740 -0.00258 0.00000 -0.00553 -0.00598 2.14142 A23 1.97495 -0.00271 0.00000 0.00057 0.00011 1.97506 A24 2.16083 0.00569 0.00000 0.00463 0.00429 2.16512 A25 2.14740 -0.00269 0.00000 -0.00439 -0.00474 2.14266 A26 1.97495 -0.00299 0.00000 -0.00024 -0.00059 1.97436 D1 -2.01307 -0.01380 0.00000 -0.03663 -0.03670 -2.04976 D2 1.12853 -0.00611 0.00000 0.02813 0.02830 1.15682 D3 3.14159 0.00463 0.00000 0.05544 0.05542 -3.08618 D4 0.00000 0.00188 0.00000 0.00540 0.00534 0.00534 D5 0.00000 -0.00386 0.00000 -0.01604 -0.01561 -0.01561 D6 3.14159 -0.00660 0.00000 -0.06607 -0.06568 3.07591 D7 -2.95172 -0.00580 0.00000 -0.04284 -0.04286 -2.99458 D8 -0.94796 -0.00051 0.00000 -0.01055 -0.01124 -0.95920 D9 1.19067 -0.01769 0.00000 -0.07046 -0.07010 1.12057 D10 -1.24685 0.01763 0.00000 0.00772 0.00761 -1.23924 D11 1.89474 0.02012 0.00000 0.05306 0.05340 1.94815 D12 0.93911 0.00617 0.00000 0.02294 0.02351 0.96262 D13 2.94731 0.00968 0.00000 0.05142 0.05158 2.99889 D14 -1.21594 0.02454 0.00000 0.08550 0.08584 -1.13011 D15 0.00816 -0.00155 0.00000 -0.00688 -0.00658 0.00158 D16 -1.67165 -0.00045 0.00000 -0.02163 -0.02159 -1.69324 D17 1.46994 -0.00170 0.00000 -0.06084 -0.06033 1.40961 D18 1.67981 -0.00103 0.00000 0.01509 0.01511 1.69493 D19 0.00000 0.00007 0.00000 0.00034 0.00011 0.00011 D20 3.14159 -0.00118 0.00000 -0.03887 -0.03863 3.10296 D21 -1.46178 0.00282 0.00000 0.06091 0.06025 -1.40153 D22 3.14159 0.00391 0.00000 0.04617 0.04525 -3.09635 D23 0.00000 0.00267 0.00000 0.00695 0.00651 0.00651 D24 -1.79613 -0.00994 0.00000 -0.04660 -0.04762 -1.84375 D25 1.34546 0.00041 0.00000 0.01370 0.01267 1.35813 D26 -3.14159 -0.00669 0.00000 -0.03457 -0.03437 3.10723 D27 0.00000 0.00366 0.00000 0.02573 0.02592 0.02592 D28 0.00000 -0.01076 0.00000 -0.08298 -0.08215 -0.08215 D29 3.14159 -0.00041 0.00000 -0.02268 -0.02186 3.11973 D30 1.72106 0.01132 0.00000 0.05365 0.05517 1.77623 D31 -1.42054 0.00217 0.00000 0.00130 0.00283 -1.41770 D32 0.00000 0.00834 0.00000 0.07388 0.07299 0.07299 D33 3.14159 -0.00081 0.00000 0.02153 0.02065 -3.12094 D34 -3.14159 0.00702 0.00000 0.03246 0.03182 -3.10978 D35 0.00000 -0.00213 0.00000 -0.01989 -0.02052 -0.02052 Item Value Threshold Converged? Maximum Force 0.065165 0.000450 NO RMS Force 0.014577 0.000300 NO Maximum Displacement 0.223304 0.001800 NO RMS Displacement 0.060819 0.001200 NO Predicted change in Energy=-3.915363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295843 0.455554 -2.508020 2 1 0 -1.390977 1.048198 -2.531275 3 1 0 -3.210957 1.043748 -2.530284 4 6 0 -2.297893 -0.893186 -2.529874 5 1 0 -3.216848 -1.471718 -2.556777 6 1 0 -1.396864 -1.490523 -2.567518 7 6 0 -3.706820 0.364399 -0.776350 8 1 0 -4.680414 0.840971 -0.906402 9 6 0 -3.701184 -1.080277 -0.829720 10 1 0 -4.671334 -1.552991 -0.994989 11 6 0 -2.576191 1.087635 -0.629457 12 1 0 -1.594914 0.654870 -0.467391 13 1 0 -2.572948 2.169429 -0.608731 14 6 0 -2.563132 -1.797050 -0.728352 15 1 0 -1.587637 -1.363790 -0.536315 16 1 0 -2.544447 -2.877001 -0.785529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081919 0.000000 3 H 1.088072 1.819985 0.000000 4 C 1.348919 2.142772 2.141355 0.000000 5 H 2.136587 3.111982 2.515612 1.086232 0.000000 6 H 2.144509 2.538987 3.116866 1.081703 1.820112 7 C 2.235586 2.985041 1.945168 2.577100 2.604096 8 H 2.898259 3.674718 2.199412 3.364427 3.195980 9 C 2.674033 3.572500 2.764728 2.212409 1.835901 10 H 3.459260 4.459496 3.351550 2.902489 2.135724 11 C 2.001779 2.241250 2.004494 2.759110 3.267306 12 H 2.166839 2.110904 2.649216 2.672919 3.393903 13 H 2.573218 2.519998 2.316587 3.625749 4.179406 14 C 2.883208 3.566500 3.425897 2.032931 1.968838 15 H 2.774741 3.136276 3.522402 2.167997 2.597738 16 H 3.759615 4.448068 4.342888 2.653121 2.358869 6 7 8 9 10 6 H 0.000000 7 C 3.461923 0.000000 8 H 4.356245 1.091751 0.000000 9 C 2.915156 1.445672 2.157768 0.000000 10 H 3.633030 2.157423 2.395617 1.091770 0.000000 11 C 3.434210 1.350174 2.136655 2.450624 3.390596 12 H 3.008732 2.154060 3.122127 2.752889 3.823267 13 H 4.314542 2.138199 2.508949 3.447078 4.290551 14 C 2.199243 2.445851 3.387291 1.348779 2.138967 15 H 2.044075 2.745029 3.816176 2.152568 3.123358 16 H 2.532736 3.443525 4.289554 2.137337 2.514065 11 12 13 14 15 11 C 0.000000 12 H 1.084646 0.000000 13 H 1.081997 1.808429 0.000000 14 C 2.886410 2.649049 3.968295 0.000000 15 H 2.644882 2.019849 3.668749 1.084519 0.000000 16 H 3.967834 3.671095 5.049606 1.081624 1.807595 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 -0.840712 1.173497 -0.308467 2 1 0 -1.475540 1.712743 0.382008 3 1 0 -1.385778 0.585603 -1.044121 4 6 0 0.504117 1.278336 -0.313492 5 1 0 1.123162 0.768688 -1.046256 6 1 0 1.056146 1.904996 0.373998 7 6 0 -0.602127 -1.049113 -0.338943 8 1 0 -1.038151 -1.581491 -1.186515 9 6 0 0.836582 -0.908522 -0.356785 10 1 0 1.345928 -1.348563 -1.216374 11 6 0 -1.369827 -0.511880 0.633161 12 1 0 -0.976365 -0.002690 1.506299 13 1 0 -2.448408 -0.597481 0.640429 14 6 0 1.503222 -0.236038 0.603715 15 1 0 1.034252 0.188967 1.484408 16 1 0 2.577220 -0.108458 0.590996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0334353 4.1081704 2.9097085 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 148.7450368127 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005794 0.001878 -0.004910 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.201629142117 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0095 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 0.020346408 0.018710800 -0.036094771 2 1 0.002667868 -0.000485433 -0.009745259 3 1 0.001237899 0.005539018 -0.043003732 4 6 0.024815895 -0.015377079 -0.048494911 5 1 0.000333946 -0.003377784 -0.052732670 6 1 0.003178704 0.001287837 -0.011589084 7 6 -0.042290095 -0.018256186 0.052557379 8 1 0.000124483 0.001220892 0.001740904 9 6 -0.041527018 0.016954257 0.056784808 10 1 0.000021578 -0.001755489 0.001452600 11 6 0.013143265 0.013651309 0.025002824 12 1 0.001993041 0.000869720 0.016168714 13 1 -0.000426062 0.001392258 0.002090763 14 6 0.014445815 -0.017078281 0.029831345 15 1 0.002038395 -0.002136767 0.015632041 16 1 -0.000104121 -0.001159073 0.000399048 ------------------------------------------------------------------- Cartesian Forces: Max 0.056784808 RMS 0.021996719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059961974 RMS 0.014620361 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.93D-02 DEPred=-3.92D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1739D+00 Trust test= 1.00D+00 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10554799 RMS(Int)= 0.02645124 Iteration 2 RMS(Cart)= 0.02703741 RMS(Int)= 0.00336542 Iteration 3 RMS(Cart)= 0.00036575 RMS(Int)= 0.00335447 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00335447 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00335447 Iteration 1 RMS(Cart)= 0.00058508 RMS(Int)= 0.00026637 Iteration 2 RMS(Cart)= 0.00017158 RMS(Int)= 0.00029268 Iteration 3 RMS(Cart)= 0.00005032 RMS(Int)= 0.00030911 Iteration 4 RMS(Cart)= 0.00001476 RMS(Int)= 0.00031453 Iteration 5 RMS(Cart)= 0.00000433 RMS(Int)= 0.00031617 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00031666 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00031680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00217 0.00071 0.00000 0.00071 2.04524 R2 2.05616 0.00732 0.02400 0.00000 0.02294 2.07910 R3 2.54909 0.02571 0.08165 0.00000 0.07775 2.62684 R4 3.78281 0.05879 0.00000 0.00000 0.00000 3.78282 R5 3.67584 0.04609 0.32691 0.00000 0.33013 4.00597 R6 2.05268 0.00811 0.01701 0.00000 0.01414 2.06682 R7 2.04412 0.00234 -0.00007 0.00000 -0.00007 2.04405 R8 3.84168 0.05996 0.00000 0.00000 0.00000 3.84168 R9 3.46935 0.05944 0.42089 0.00000 0.41973 3.88908 R10 2.06311 0.00021 -0.01151 0.00000 -0.01151 2.05160 R11 2.73192 -0.00286 -0.08573 0.00000 -0.08184 2.65009 R12 2.55146 0.01650 0.05622 0.00000 0.05622 2.60768 R13 2.06315 0.00052 -0.01143 0.00000 -0.01143 2.05171 R14 2.54882 0.01653 0.05095 0.00000 0.05083 2.59966 R15 2.04968 0.00387 0.01493 0.00000 0.01493 2.06461 R16 2.04468 0.00143 0.00616 0.00000 0.00616 2.05083 R17 2.04944 0.00375 0.01445 0.00000 0.01445 2.06389 R18 2.04397 0.00113 0.00475 0.00000 0.00475 2.04872 A1 1.98980 0.00541 0.03446 0.00000 0.03111 2.02092 A2 2.15151 0.00164 -0.00758 0.00000 -0.01087 2.14065 A3 2.13993 -0.00756 -0.03076 0.00000 -0.03605 2.10388 A4 1.57795 0.01907 0.03543 0.00000 0.03638 1.61433 A5 2.13438 -0.00953 -0.04184 0.00000 -0.04504 2.08935 A6 2.15489 0.00209 -0.00084 0.00000 -0.00224 2.15265 A7 1.99294 0.00723 0.04074 0.00000 0.03902 2.03196 A8 1.65723 0.01576 0.01100 0.00000 0.01412 1.67135 A9 1.53826 0.00072 0.03442 0.00000 0.03740 1.57565 A10 1.89097 -0.00445 -0.03424 0.00000 -0.03797 1.85300 A11 1.26354 0.00089 -0.07033 0.00000 -0.07734 1.18620 A12 2.02117 0.00399 0.05168 0.00000 0.04875 2.06992 A13 2.12457 0.00612 0.04699 0.00000 0.04306 2.16763 A14 2.13654 -0.01027 -0.10049 0.00000 -0.09905 2.03749 A15 1.82226 -0.00186 -0.00844 0.00000 -0.00680 1.81546 A16 1.57050 -0.00089 0.01592 0.00000 0.01737 1.58787 A17 1.30238 0.00128 -0.06848 0.00000 -0.07685 1.22553 A18 2.02062 0.00320 0.05058 0.00000 0.04780 2.06842 A19 2.13125 -0.01099 -0.11107 0.00000 -0.10911 2.02214 A20 2.13064 0.00770 0.05914 0.00000 0.05572 2.18636 A21 2.16533 0.00282 0.00899 0.00000 0.00624 2.17157 A22 2.14142 -0.00183 -0.01197 0.00000 -0.01472 2.12670 A23 1.97506 -0.00145 0.00022 0.00000 -0.00256 1.97250 A24 2.16512 0.00311 0.00858 0.00000 0.00651 2.17163 A25 2.14266 -0.00180 -0.00948 0.00000 -0.01154 2.13112 A26 1.97436 -0.00167 -0.00118 0.00000 -0.00326 1.97110 D1 -2.04976 -0.01006 -0.07339 0.00000 -0.07336 -2.12313 D2 1.15682 -0.00173 0.05659 0.00000 0.05772 1.21454 D3 -3.08618 0.00635 0.11083 0.00000 0.11090 -2.97528 D4 0.00534 0.00122 0.01068 0.00000 0.01007 0.01541 D5 -0.01561 -0.00265 -0.03121 0.00000 -0.02795 -0.04356 D6 3.07591 -0.00778 -0.13137 0.00000 -0.12878 2.94713 D7 -2.99458 -0.00518 -0.08572 0.00000 -0.08604 -3.08062 D8 -0.95920 -0.00128 -0.02248 0.00000 -0.02728 -0.98648 D9 1.12057 -0.01128 -0.14019 0.00000 -0.13776 0.98281 D10 -1.23924 0.00982 0.01522 0.00000 0.01382 -1.22542 D11 1.94815 0.01460 0.10681 0.00000 0.10873 2.05688 D12 0.96262 0.00489 0.04702 0.00000 0.05043 1.01305 D13 2.99889 0.00773 0.10316 0.00000 0.10432 3.10321 D14 -1.13011 0.01590 0.17167 0.00000 0.17394 -0.95617 D15 0.00158 -0.00114 -0.01317 0.00000 -0.01119 -0.00961 D16 -1.69324 -0.00017 -0.04318 0.00000 -0.04346 -1.73670 D17 1.40961 -0.00246 -0.12066 0.00000 -0.11833 1.29129 D18 1.69493 -0.00108 0.03023 0.00000 0.03082 1.72575 D19 0.00011 -0.00011 0.00022 0.00000 -0.00144 -0.00134 D20 3.10296 -0.00239 -0.07726 0.00000 -0.07632 3.02665 D21 -1.40153 0.00275 0.12050 0.00000 0.11675 -1.28478 D22 -3.09635 0.00372 0.09049 0.00000 0.08448 -3.01187 D23 0.00651 0.00144 0.01302 0.00000 0.00961 0.01612 D24 -1.84375 -0.00841 -0.09523 0.00000 -0.10113 -1.94487 D25 1.35813 0.00164 0.02534 0.00000 0.01919 1.37732 D26 3.10723 -0.00703 -0.06873 0.00000 -0.06768 3.03955 D27 0.02592 0.00302 0.05184 0.00000 0.05264 0.07856 D28 -0.08215 -0.01117 -0.16429 0.00000 -0.15907 -0.24122 D29 3.11973 -0.00112 -0.04372 0.00000 -0.03876 3.08097 D30 1.77623 0.00993 0.11035 0.00000 0.11997 1.89619 D31 -1.41770 0.00105 0.00567 0.00000 0.01545 -1.40225 D32 0.07299 0.00926 0.14597 0.00000 0.14044 0.21343 D33 -3.12094 0.00038 0.04130 0.00000 0.03593 -3.08502 D34 -3.10978 0.00670 0.06363 0.00000 0.05930 -3.05048 D35 -0.02052 -0.00218 -0.04104 0.00000 -0.04522 -0.06574 Item Value Threshold Converged? Maximum Force 0.048579 0.000450 NO RMS Force 0.010431 0.000300 NO Maximum Displacement 0.434511 0.001800 NO RMS Displacement 0.121720 0.001200 NO Predicted change in Energy=-4.552826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230072 0.455291 -2.523425 2 1 0 -1.322241 1.039733 -2.598484 3 1 0 -3.170899 1.021995 -2.587915 4 6 0 -2.235769 -0.933174 -2.589846 5 1 0 -3.186576 -1.468325 -2.665974 6 1 0 -1.338854 -1.526412 -2.706519 7 6 0 -3.817660 0.343734 -0.686470 8 1 0 -4.761746 0.863869 -0.816178 9 6 0 -3.809165 -1.057258 -0.747949 10 1 0 -4.747983 -1.574078 -0.922033 11 6 0 -2.589623 0.969863 -0.622620 12 1 0 -1.648038 0.461700 -0.401612 13 1 0 -2.497109 2.051153 -0.628170 14 6 0 -2.568921 -1.651702 -0.717539 15 1 0 -1.642145 -1.133856 -0.461127 16 1 0 -2.441604 -2.724262 -0.811120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.100213 1.848773 0.000000 4 C 1.390064 2.174160 2.167293 0.000000 5 H 2.153025 3.125804 2.491592 1.093716 0.000000 6 H 2.180582 2.568472 3.140834 1.081665 1.849079 7 C 2.430490 3.219834 2.119866 2.784908 2.756857 8 H 3.080746 3.877852 2.386388 3.571529 3.367793 9 C 2.816674 3.742545 2.848887 2.425604 2.058012 10 H 3.608693 4.623657 3.464384 3.082788 2.343183 11 C 2.001779 2.348442 2.050119 2.759845 3.236728 12 H 2.200203 2.294889 2.722675 2.660727 3.349542 13 H 2.492003 2.507075 2.313820 3.580877 4.124892 14 C 2.795615 3.512263 3.318033 2.032930 2.052200 15 H 2.669104 3.065146 3.392346 2.219033 2.712653 16 H 3.617497 4.314546 4.209907 2.532633 2.360687 6 7 8 9 10 6 H 0.000000 7 C 3.704392 0.000000 8 H 4.582905 1.085662 0.000000 9 C 3.187246 1.402366 2.145413 0.000000 10 H 3.848224 2.144526 2.440282 1.085720 0.000000 11 C 3.484028 1.379924 2.183304 2.369011 3.349598 12 H 3.059539 2.191420 3.166826 2.664142 3.744983 13 H 4.296518 2.159291 2.563898 3.376102 4.277276 14 C 2.341965 2.354163 3.338609 1.375679 2.190013 15 H 2.299536 2.639492 3.721408 2.187261 3.170562 16 H 2.498687 3.364769 4.272911 2.157108 2.579653 11 12 13 14 15 11 C 0.000000 12 H 1.092546 0.000000 13 H 1.085255 1.816208 0.000000 14 C 2.623365 2.326866 3.704630 0.000000 15 H 2.312884 1.596677 3.301992 1.092166 0.000000 16 H 3.701892 3.308746 4.779241 1.084136 1.814117 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 -0.976805 1.131952 -0.311557 2 1 0 -1.678319 1.656908 0.323787 3 1 0 -1.420883 0.485959 -1.083539 4 6 0 0.381532 1.426497 -0.332640 5 1 0 1.021231 0.979791 -1.099095 6 1 0 0.834767 2.186327 0.289644 7 6 0 -0.432791 -1.236679 -0.341904 8 1 0 -0.838777 -1.827163 -1.157481 9 6 0 0.936654 -0.934675 -0.348712 10 1 0 1.544545 -1.303126 -1.169383 11 6 0 -1.199314 -0.622074 0.627062 12 1 0 -0.793385 -0.104246 1.499262 13 1 0 -2.275662 -0.752646 0.674008 14 6 0 1.365111 -0.069122 0.630948 15 1 0 0.768042 0.229382 1.495373 16 1 0 2.392115 0.273416 0.688236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5234109 4.4031334 2.8784985 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 147.8888859233 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998383 0.010263 0.007056 -0.055467 Ang= 6.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.156642263704 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0074 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 0.001953551 0.006223546 -0.001951545 2 1 -0.000648971 -0.001898544 -0.006200484 3 1 0.008186670 0.000270863 -0.031304967 4 6 0.003851749 -0.004241398 -0.001504322 5 1 0.005915379 -0.000394350 -0.034662010 6 1 -0.000786544 0.003002097 -0.007046373 7 6 -0.018825424 -0.003285759 0.027966022 8 1 0.001768767 0.004183474 0.003078567 9 6 -0.019352730 0.004945367 0.031193516 10 1 0.002388332 -0.004931649 0.002654387 11 6 0.008733512 0.021150318 -0.008621722 12 1 -0.001513042 0.003770054 0.015155144 13 1 -0.001034770 -0.000409401 0.003660420 14 6 0.011513192 -0.023072024 -0.009641619 15 1 -0.001228870 -0.005225455 0.014307267 16 1 -0.000920801 -0.000087137 0.002917721 ------------------------------------------------------------------- Cartesian Forces: Max 0.034662010 RMS 0.012000751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023715835 RMS 0.008485149 Search for a local minimum. Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01164 0.01470 0.01834 0.01989 Eigenvalues --- 0.02198 0.02406 0.02507 0.02970 0.03377 Eigenvalues --- 0.03542 0.03753 0.04847 0.06042 0.07608 Eigenvalues --- 0.07915 0.08165 0.08845 0.08921 0.09063 Eigenvalues --- 0.09742 0.11354 0.11466 0.11584 0.12300 Eigenvalues --- 0.18954 0.23066 0.24155 0.27170 0.27179 Eigenvalues --- 0.27487 0.27769 0.27954 0.28148 0.28225 Eigenvalues --- 0.28318 0.35428 0.68797 0.75379 0.76715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93255893D-02 EMin= 6.55609664D-03 Quartic linear search produced a step of 0.38260. Iteration 1 RMS(Cart)= 0.11068421 RMS(Int)= 0.02903394 Iteration 2 RMS(Cart)= 0.02746325 RMS(Int)= 0.00282849 Iteration 3 RMS(Cart)= 0.00041525 RMS(Int)= 0.00280829 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00280829 Iteration 1 RMS(Cart)= 0.00021581 RMS(Int)= 0.00008711 Iteration 2 RMS(Cart)= 0.00005362 RMS(Int)= 0.00009494 Iteration 3 RMS(Cart)= 0.00001411 RMS(Int)= 0.00009927 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00010056 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00010091 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04524 -0.00114 0.00027 -0.00292 -0.00265 2.04259 R2 2.07910 -0.00186 0.00878 -0.03944 -0.03118 2.04792 R3 2.62684 0.00839 0.02975 0.00613 0.03520 2.66204 R4 3.78282 0.02009 0.00000 0.00000 0.00000 3.78282 R5 4.00597 0.02108 0.12631 0.24560 0.37233 4.37830 R6 2.06682 0.00031 0.00541 -0.02978 -0.02473 2.04210 R7 2.04405 -0.00154 -0.00003 -0.00326 -0.00328 2.04077 R8 3.84168 0.02071 0.00000 0.00000 0.00000 3.84168 R9 3.88908 0.02372 0.16059 0.24967 0.40907 4.29815 R10 2.05160 0.00010 -0.00440 0.00839 0.00398 2.05559 R11 2.65009 0.02167 -0.03131 0.02930 -0.00133 2.64876 R12 2.60768 0.01708 0.02151 0.01308 0.03455 2.64223 R13 2.05171 -0.00014 -0.00437 0.00981 0.00543 2.05715 R14 2.59966 0.02035 0.01945 0.01754 0.03707 2.63673 R15 2.06461 0.00001 0.00571 -0.00394 0.00177 2.06638 R16 2.05083 -0.00051 0.00236 -0.00526 -0.00291 2.04793 R17 2.06389 -0.00016 0.00553 -0.00543 0.00010 2.06399 R18 2.04872 -0.00027 0.00182 -0.00347 -0.00165 2.04707 A1 2.02092 0.00251 0.01190 0.02015 0.02716 2.04808 A2 2.14065 -0.00132 -0.00416 -0.02465 -0.03186 2.10878 A3 2.10388 -0.00310 -0.01379 -0.01665 -0.03863 2.06525 A4 1.61433 -0.00441 0.01392 -0.09514 -0.08810 1.52623 A5 2.08935 -0.00275 -0.01723 0.00221 -0.02226 2.06709 A6 2.15265 -0.00146 -0.00086 -0.03311 -0.03642 2.11623 A7 2.03196 0.00279 0.01493 0.01431 0.02470 2.05666 A8 1.67135 -0.00619 0.00540 -0.10609 -0.10545 1.56591 A9 1.57565 0.00189 0.01431 0.03000 0.04439 1.62004 A10 1.85300 -0.00532 -0.01453 -0.02755 -0.04303 1.80997 A11 1.18620 -0.00078 -0.02959 -0.04089 -0.06768 1.11852 A12 2.06992 -0.00395 0.01865 -0.03514 -0.01611 2.05381 A13 2.16763 -0.01105 0.01647 -0.07173 -0.05472 2.11291 A14 2.03749 0.01468 -0.03790 0.10295 0.06071 2.09820 A15 1.81546 -0.00416 -0.00260 -0.02832 -0.02887 1.78660 A16 1.58787 0.00091 0.00665 0.02922 0.03503 1.62290 A17 1.22553 -0.00127 -0.02940 -0.05329 -0.08016 1.14538 A18 2.06842 -0.00414 0.01829 -0.04011 -0.02192 2.04650 A19 2.02214 0.01683 -0.04174 0.12980 0.08362 2.10576 A20 2.18636 -0.01302 0.02132 -0.09466 -0.07259 2.11377 A21 2.17157 0.00181 0.00239 -0.01513 -0.01783 2.15374 A22 2.12670 -0.00245 -0.00563 -0.01449 -0.02523 2.10147 A23 1.97250 -0.00086 -0.00098 0.01067 0.00430 1.97679 A24 2.17163 0.00267 0.00249 -0.00353 -0.00518 2.16645 A25 2.13112 -0.00264 -0.00442 -0.01768 -0.02626 2.10487 A26 1.97110 -0.00124 -0.00125 0.00592 0.00033 1.97143 D1 -2.12313 -0.00026 -0.02807 -0.02145 -0.05315 -2.17628 D2 1.21454 0.01028 0.02208 0.09668 0.11563 1.33016 D3 -2.97528 0.01103 0.04243 0.12618 0.16388 -2.81139 D4 0.01541 -0.00028 0.00385 -0.00727 -0.00349 0.01192 D5 -0.04356 0.00016 -0.01069 0.00494 -0.00425 -0.04781 D6 2.94713 -0.01115 -0.04927 -0.12851 -0.17162 2.77551 D7 -3.08062 -0.00186 -0.03292 -0.02640 -0.05895 -3.13958 D8 -0.98648 -0.00632 -0.01044 -0.05812 -0.06946 -1.05594 D9 0.98281 0.01124 -0.05271 0.05677 0.00719 0.99000 D10 -1.22542 -0.00953 0.00529 -0.10328 -0.09463 -1.32006 D11 2.05688 0.00134 0.04160 0.02511 0.07201 2.12889 D12 1.01305 0.00624 0.01929 0.04566 0.06578 1.07883 D13 3.10321 0.00152 0.03991 0.00790 0.04810 -3.13187 D14 -0.95617 -0.01278 0.06655 -0.09485 -0.02925 -0.98542 D15 -0.00961 -0.00049 -0.00428 -0.00135 -0.00469 -0.01430 D16 -1.73670 0.00228 -0.01663 -0.00578 -0.02218 -1.75888 D17 1.29129 -0.00162 -0.04527 -0.05701 -0.10436 1.18693 D18 1.72575 -0.00294 0.01179 0.00465 0.01691 1.74266 D19 -0.00134 -0.00017 -0.00055 0.00021 -0.00059 -0.00192 D20 3.02665 -0.00406 -0.02920 -0.05102 -0.08276 2.94389 D21 -1.28478 0.00053 0.04467 0.04152 0.08790 -1.19689 D22 -3.01187 0.00329 0.03232 0.03708 0.07040 -2.94146 D23 0.01612 -0.00060 0.00368 -0.01415 -0.01177 0.00434 D24 -1.94487 -0.00209 -0.03869 -0.07343 -0.10960 -2.05447 D25 1.37732 0.00887 0.00734 0.06222 0.07109 1.44840 D26 3.03955 -0.01075 -0.02589 -0.12433 -0.15083 2.88872 D27 0.07856 0.00021 0.02014 0.01132 0.02985 0.10841 D28 -0.24122 -0.01368 -0.06086 -0.15937 -0.22064 -0.46186 D29 3.08097 -0.00273 -0.01483 -0.02372 -0.03996 3.04102 D30 1.89619 0.00264 0.04590 0.06912 0.11280 2.00900 D31 -1.40225 -0.00758 0.00591 -0.05805 -0.05364 -1.45589 D32 0.21343 0.01318 0.05373 0.16552 0.22001 0.43344 D33 -3.08502 0.00296 0.01375 0.03835 0.05357 -3.03144 D34 -3.05048 0.00984 0.02269 0.11587 0.13894 -2.91154 D35 -0.06574 -0.00038 -0.01730 -0.01129 -0.02750 -0.09324 Item Value Threshold Converged? Maximum Force 0.020509 0.000450 NO RMS Force 0.007813 0.000300 NO Maximum Displacement 0.413853 0.001800 NO RMS Displacement 0.113782 0.001200 NO Predicted change in Energy=-3.306950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191580 0.463071 -2.514686 2 1 0 -1.271740 1.021395 -2.617138 3 1 0 -3.118055 0.989436 -2.712207 4 6 0 -2.193765 -0.943817 -2.585887 5 1 0 -3.127880 -1.447250 -2.790212 6 1 0 -1.279094 -1.498759 -2.733060 7 6 0 -3.812569 0.348248 -0.596897 8 1 0 -4.773744 0.846408 -0.702830 9 6 0 -3.795581 -1.052224 -0.652130 10 1 0 -4.749195 -1.557062 -0.796348 11 6 0 -2.616048 1.069342 -0.654743 12 1 0 -1.653120 0.664671 -0.331149 13 1 0 -2.629915 2.151750 -0.706159 14 6 0 -2.589395 -1.745287 -0.759983 15 1 0 -1.625430 -1.352858 -0.428759 16 1 0 -2.581292 -2.818796 -0.904794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080892 0.000000 3 H 1.083711 1.849037 0.000000 4 C 1.408690 2.170982 2.146564 0.000000 5 H 2.145203 3.093447 2.437954 1.080631 0.000000 6 H 2.174648 2.522829 3.094079 1.079927 1.850386 7 C 2.513702 3.315164 2.316896 2.871592 2.916032 8 H 3.177630 3.994900 2.607558 3.661571 3.510969 9 C 2.887568 3.811945 2.978479 2.513361 2.274481 10 H 3.684429 4.696426 3.579915 3.179426 2.572201 11 C 2.001780 2.379171 2.119328 2.821427 3.339975 12 H 2.257966 2.344877 2.814417 2.821945 3.561196 13 H 2.512875 2.602726 2.369279 3.647758 4.188561 14 C 2.848523 3.583263 3.401378 2.032930 2.121467 15 H 2.822980 3.248257 3.595609 2.267933 2.800487 16 H 3.676177 4.403875 4.249411 2.547901 2.394723 6 7 8 9 10 6 H 0.000000 7 C 3.793827 0.000000 8 H 4.672710 1.087770 0.000000 9 C 3.295811 1.401664 2.136394 0.000000 10 H 3.974400 2.132430 2.405414 1.088595 0.000000 11 C 3.563985 1.398207 2.169715 2.427416 3.386498 12 H 3.254152 2.198627 3.147930 2.764217 3.839035 13 H 4.388538 2.159450 2.509966 3.409860 4.272560 14 C 2.381323 2.430152 3.389916 1.395297 2.168292 15 H 2.334746 2.775897 3.850164 2.202233 3.151941 16 H 2.603992 3.411892 4.275670 2.158497 2.510684 11 12 13 14 15 11 C 0.000000 12 H 1.093481 0.000000 13 H 1.083717 1.818286 0.000000 14 C 2.816722 2.620765 3.897619 0.000000 15 H 2.626679 2.020079 3.656257 1.092217 0.000000 16 H 3.896325 3.650358 4.974751 1.083262 1.813631 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 -0.866389 1.250641 -0.281542 2 1 0 -1.485758 1.871549 0.350268 3 1 0 -1.342552 0.771124 -1.128751 4 6 0 0.532668 1.413434 -0.304904 5 1 0 1.083173 1.014471 -1.144867 6 1 0 1.021155 2.152054 0.313209 7 6 0 -0.556027 -1.243771 -0.298339 8 1 0 -0.997403 -1.813443 -1.113142 9 6 0 0.836214 -1.081517 -0.296863 10 1 0 1.392292 -1.538893 -1.113333 11 6 0 -1.352845 -0.493550 0.571851 12 1 0 -0.994097 -0.096997 1.525658 13 1 0 -2.433459 -0.547242 0.509943 14 6 0 1.445993 -0.176647 0.572754 15 1 0 1.010486 0.152635 1.518717 16 1 0 2.508475 0.023195 0.504552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390249 4.2776670 2.6639983 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 145.9402685282 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998694 0.000209 -0.000554 0.051088 Ang= 5.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126494748787 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0060 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 -0.002409583 0.004559102 0.015702155 2 1 -0.000878883 -0.000359003 -0.003091288 3 1 0.002877230 0.003336966 -0.021103784 4 6 -0.000547929 -0.005631756 0.016701145 5 1 0.001869157 -0.002164983 -0.023244362 6 1 -0.000926434 0.000837154 -0.003802860 7 6 -0.005141319 -0.013489008 0.013023846 8 1 0.000922387 0.002875151 0.003625680 9 6 -0.007051859 0.012825513 0.015247586 10 1 0.001092505 -0.003535821 0.003415092 11 6 0.010753878 -0.006805670 -0.017797481 12 1 -0.005662348 0.001926681 0.008385622 13 1 0.000151021 -0.000570701 0.000865535 14 6 0.010814745 0.007729715 -0.017275255 15 1 -0.005771510 -0.002091286 0.008666444 16 1 -0.000091058 0.000557946 0.000681925 ------------------------------------------------------------------- Cartesian Forces: Max 0.023244362 RMS 0.008744997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015236860 RMS 0.003882582 Search for a local minimum. Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.01D-02 DEPred=-3.31D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4849D+00 Trust test= 9.12D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.229 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18641431 RMS(Int)= 0.09855252 Iteration 2 RMS(Cart)= 0.05193329 RMS(Int)= 0.05079386 Iteration 3 RMS(Cart)= 0.03485407 RMS(Int)= 0.02207186 Iteration 4 RMS(Cart)= 0.01296424 RMS(Int)= 0.01791604 Iteration 5 RMS(Cart)= 0.00024152 RMS(Int)= 0.01791539 Iteration 6 RMS(Cart)= 0.00000648 RMS(Int)= 0.01791539 Iteration 7 RMS(Cart)= 0.00000020 RMS(Int)= 0.01791539 Iteration 1 RMS(Cart)= 0.00101705 RMS(Int)= 0.00030983 Iteration 2 RMS(Cart)= 0.00015644 RMS(Int)= 0.00032939 Iteration 3 RMS(Cart)= 0.00002440 RMS(Int)= 0.00033567 Iteration 4 RMS(Cart)= 0.00000392 RMS(Int)= 0.00033672 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00033689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04259 -0.00064 -0.00530 0.00000 -0.00530 2.03729 R2 2.04792 -0.00188 -0.06237 0.00000 -0.06530 1.98262 R3 2.66204 -0.00069 0.07040 0.00000 0.06978 2.73182 R4 3.78282 -0.00503 0.00000 0.00000 0.00000 3.78282 R5 4.37830 0.01397 0.74467 0.00000 0.74136 5.11966 R6 2.04210 -0.00072 -0.04945 0.00000 -0.04687 1.99522 R7 2.04077 -0.00070 -0.00657 0.00000 -0.00657 2.03420 R8 3.84168 -0.00476 0.00000 0.00000 0.00000 3.84168 R9 4.29815 0.01524 0.81814 0.00000 0.81193 5.11008 R10 2.05559 0.00015 0.00797 0.00000 0.00797 2.06355 R11 2.64876 -0.00786 -0.00265 0.00000 -0.00195 2.64681 R12 2.64223 0.00171 0.06910 0.00000 0.06988 2.71211 R13 2.05715 0.00023 0.01087 0.00000 0.01087 2.06801 R14 2.63673 0.00162 0.07414 0.00000 0.07510 2.71183 R15 2.06638 -0.00322 0.00353 0.00000 0.00353 2.06991 R16 2.04793 -0.00061 -0.00581 0.00000 -0.00581 2.04212 R17 2.06399 -0.00322 0.00020 0.00000 0.00020 2.06419 R18 2.04707 -0.00064 -0.00330 0.00000 -0.00330 2.04376 A1 2.04808 -0.00128 0.05433 0.00000 0.02252 2.07060 A2 2.10878 -0.00124 -0.06373 0.00000 -0.07149 2.03729 A3 2.06525 0.00112 -0.07726 0.00000 -0.11220 1.95305 A4 1.52623 -0.00652 -0.17620 0.00000 -0.21704 1.30919 A5 2.06709 0.00102 -0.04451 0.00000 -0.07501 1.99209 A6 2.11623 -0.00117 -0.07284 0.00000 -0.08070 2.03553 A7 2.05666 -0.00115 0.04940 0.00000 0.01663 2.07329 A8 1.56591 -0.00699 -0.21090 0.00000 -0.24171 1.32419 A9 1.62004 -0.00098 0.08877 0.00000 0.08281 1.70285 A10 1.80997 0.00037 -0.08606 0.00000 -0.08527 1.72470 A11 1.11852 0.00061 -0.13536 0.00000 -0.10936 1.00915 A12 2.05381 0.00318 -0.03223 0.00000 -0.02099 2.03281 A13 2.11291 0.00150 -0.10943 0.00000 -0.09719 2.01571 A14 2.09820 -0.00454 0.12141 0.00000 0.08551 2.18371 A15 1.78660 0.00039 -0.05773 0.00000 -0.04761 1.73899 A16 1.62290 -0.00105 0.07006 0.00000 0.06247 1.68537 A17 1.14538 0.00050 -0.16032 0.00000 -0.13302 1.01236 A18 2.04650 0.00385 -0.04385 0.00000 -0.03575 2.01075 A19 2.10576 -0.00520 0.16724 0.00000 0.12903 2.23480 A20 2.11377 0.00148 -0.14519 0.00000 -0.13006 1.98370 A21 2.15374 -0.00475 -0.03567 0.00000 -0.06140 2.09234 A22 2.10147 0.00153 -0.05045 0.00000 -0.07677 2.02471 A23 1.97679 0.00134 0.00859 0.00000 -0.02459 1.95220 A24 2.16645 -0.00520 -0.01037 0.00000 -0.03149 2.13496 A25 2.10487 0.00163 -0.05251 0.00000 -0.07422 2.03065 A26 1.97143 0.00190 0.00066 0.00000 -0.02529 1.94613 D1 -2.17628 -0.00096 -0.10630 0.00000 -0.12772 -2.30400 D2 1.33016 0.00332 0.23125 0.00000 0.19651 1.52668 D3 -2.81139 0.00457 0.32777 0.00000 0.29269 -2.51870 D4 0.01192 -0.00029 -0.00698 0.00000 -0.00702 0.00490 D5 -0.04781 0.00015 -0.00850 0.00000 -0.00419 -0.05200 D6 2.77551 -0.00471 -0.34325 0.00000 -0.30391 2.47160 D7 -3.13958 -0.00393 -0.11791 0.00000 -0.11261 3.03100 D8 -1.05594 -0.00082 -0.13893 0.00000 -0.12974 -1.18568 D9 0.99000 -0.00601 0.01438 0.00000 0.02639 1.01640 D10 -1.32006 -0.00303 -0.18927 0.00000 -0.15435 -1.47441 D11 2.12889 0.00169 0.14402 0.00000 0.17060 2.29949 D12 1.07883 0.00028 0.13156 0.00000 0.12447 1.20330 D13 -3.13187 0.00406 0.09620 0.00000 0.09446 -3.03741 D14 -0.98542 0.00614 -0.05851 0.00000 -0.06489 -1.05032 D15 -0.01430 0.00003 -0.00938 0.00000 -0.00629 -0.02059 D16 -1.75888 -0.00017 -0.04437 0.00000 -0.04213 -1.80101 D17 1.18693 0.00079 -0.20872 0.00000 -0.21858 0.96835 D18 1.74266 0.00019 0.03381 0.00000 0.03562 1.77828 D19 -0.00192 -0.00001 -0.00117 0.00000 -0.00022 -0.00214 D20 2.94389 0.00096 -0.16553 0.00000 -0.17667 2.76722 D21 -1.19689 -0.00076 0.17579 0.00000 0.18760 -1.00928 D22 -2.94146 -0.00097 0.14081 0.00000 0.15176 -2.78970 D23 0.00434 0.00000 -0.02355 0.00000 -0.02469 -0.02034 D24 -2.05447 -0.00709 -0.21920 0.00000 -0.19881 -2.25328 D25 1.44840 -0.00097 0.14217 0.00000 0.15044 1.59885 D26 2.88872 -0.00528 -0.30166 0.00000 -0.30159 2.58713 D27 0.10841 0.00084 0.05970 0.00000 0.04766 0.15607 D28 -0.46186 -0.00412 -0.44129 0.00000 -0.44357 -0.90543 D29 3.04102 0.00199 -0.07992 0.00000 -0.09431 2.94670 D30 2.00900 0.00726 0.22560 0.00000 0.20139 2.21038 D31 -1.45589 0.00116 -0.10728 0.00000 -0.12300 -1.57889 D32 0.43344 0.00413 0.44003 0.00000 0.44673 0.88018 D33 -3.03144 -0.00196 0.10714 0.00000 0.12234 -2.90910 D34 -2.91154 0.00536 0.27788 0.00000 0.28265 -2.62889 D35 -0.09324 -0.00073 -0.05500 0.00000 -0.04174 -0.13498 Item Value Threshold Converged? Maximum Force 0.016027 0.000450 NO RMS Force 0.003838 0.000300 NO Maximum Displacement 0.791689 0.001800 NO RMS Displacement 0.213131 0.001200 NO Predicted change in Energy=-9.288808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145673 0.473253 -2.503161 2 1 0 -1.197658 0.973502 -2.618442 3 1 0 -2.991805 0.886538 -2.965744 4 6 0 -2.134238 -0.969691 -2.590250 5 1 0 -2.989171 -1.381071 -3.053530 6 1 0 -1.178475 -1.435273 -2.759062 7 6 0 -3.770134 0.357888 -0.425164 8 1 0 -4.757388 0.821556 -0.477810 9 6 0 -3.733991 -1.041344 -0.476285 10 1 0 -4.709409 -1.529931 -0.562506 11 6 0 -2.664506 1.223687 -0.721369 12 1 0 -1.699513 1.064764 -0.228086 13 1 0 -2.898220 2.274237 -0.818892 14 6 0 -2.632930 -1.884704 -0.844723 15 1 0 -1.638655 -1.771801 -0.406734 16 1 0 -2.866637 -2.923339 -1.035224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078087 0.000000 3 H 1.049155 1.829521 0.000000 4 C 1.445616 2.157308 2.078943 0.000000 5 H 2.110193 2.990457 2.269309 1.055827 0.000000 6 H 2.154862 2.412953 2.953251 1.076451 1.835284 7 C 2.640124 3.436143 2.709208 3.020964 3.246874 8 H 3.323314 4.156569 3.051445 3.814694 3.822629 9 C 2.987471 3.883481 3.234961 2.652017 2.704138 10 H 3.788355 4.777703 3.816417 3.325225 3.030937 11 C 2.001780 2.411041 2.293036 2.929985 3.511289 12 H 2.392678 2.444174 3.032581 3.147668 3.953284 13 H 2.578106 2.796819 2.558015 3.774182 4.285225 14 C 2.923662 3.657243 3.508176 2.032931 2.293334 15 H 3.113252 3.552861 3.930180 2.378387 2.997014 16 H 3.769809 4.525200 4.272906 2.602163 2.543061 6 7 8 9 10 6 H 0.000000 7 C 3.921633 0.000000 8 H 4.806871 1.091985 0.000000 9 C 3.449190 1.400632 2.125498 0.000000 10 H 4.159485 2.113046 2.353500 1.094346 0.000000 11 C 3.664772 1.435186 2.145038 2.516790 3.433552 12 H 3.595484 2.196812 3.077680 2.938774 3.987951 13 H 4.525732 2.141879 2.383931 3.436418 4.221117 14 C 2.445838 2.549212 3.460028 1.435039 2.125389 15 H 2.420426 3.013158 4.056729 2.220099 3.084202 16 H 2.834757 3.457590 4.232008 2.146304 2.358148 11 12 13 14 15 11 C 0.000000 12 H 1.095352 0.000000 13 H 1.080642 1.802435 0.000000 14 C 3.110998 3.154500 4.167473 0.000000 15 H 3.181873 2.842837 4.257558 1.092321 0.000000 16 H 4.163795 4.233038 5.202171 1.081514 1.796936 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 -0.635594 1.422809 -0.215336 2 1 0 -1.076771 2.142617 0.455119 3 1 0 -1.046428 1.311060 -1.174218 4 6 0 0.808189 1.352966 -0.235792 5 1 0 1.217352 1.153388 -1.188433 6 1 0 1.332981 2.022343 0.423961 7 6 0 -0.786150 -1.213001 -0.224913 8 1 0 -1.290719 -1.727851 -1.045139 9 6 0 0.612126 -1.291609 -0.204535 10 1 0 1.058431 -1.868703 -1.020236 11 6 0 -1.567083 -0.218042 0.453289 12 1 0 -1.406251 -0.032223 1.520716 13 1 0 -2.614783 -0.178420 0.191487 14 6 0 1.537692 -0.414727 0.454058 15 1 0 1.434496 -0.140236 1.506279 16 1 0 2.576614 -0.512345 0.169837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1270894 4.0192683 2.3650072 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 143.0413052238 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995926 -0.008732 0.000566 0.089745 Ang= -10.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117952068051 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004645909 0.011067428 0.050190281 2 1 -0.000054745 0.003818930 0.000485603 3 1 -0.011381944 0.016247279 -0.012798287 4 6 -0.005787532 -0.016518880 0.052010107 5 1 -0.007500349 -0.010785718 -0.012934471 6 1 -0.000092822 -0.004732540 0.000419375 7 6 0.005929189 -0.034829572 -0.012937411 8 1 -0.000453737 0.000147973 0.007900883 9 6 -0.001457741 0.029961688 -0.010423735 10 1 -0.001411794 -0.001084254 0.008247707 11 6 0.016721723 -0.038087648 -0.028527153 12 1 -0.005094246 -0.001423398 -0.002320406 13 1 0.002773835 0.000682391 -0.006971706 14 6 0.016834744 0.042176198 -0.027408606 15 1 -0.006175813 0.002660644 0.000982006 16 1 0.001797140 0.000699477 -0.005914186 ------------------------------------------------------------------- Cartesian Forces: Max 0.052010107 RMS 0.017499814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048634117 RMS 0.011517145 Search for a local minimum. Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.01151 0.01182 0.01579 0.01915 Eigenvalues --- 0.02061 0.02245 0.02458 0.02975 0.03094 Eigenvalues --- 0.03299 0.03585 0.04370 0.05738 0.07214 Eigenvalues --- 0.07346 0.07776 0.08120 0.08778 0.08835 Eigenvalues --- 0.08906 0.11286 0.11381 0.11467 0.11816 Eigenvalues --- 0.17731 0.22390 0.24625 0.27156 0.27195 Eigenvalues --- 0.27407 0.27420 0.28063 0.28135 0.28232 Eigenvalues --- 0.28417 0.35724 0.67119 0.73088 0.74442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36024380D-02 EMin= 6.43315929D-03 Quartic linear search produced a step of -0.35469. Iteration 1 RMS(Cart)= 0.11309813 RMS(Int)= 0.00744960 Iteration 2 RMS(Cart)= 0.00934259 RMS(Int)= 0.00255903 Iteration 3 RMS(Cart)= 0.00004716 RMS(Int)= 0.00255869 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00255869 Iteration 1 RMS(Cart)= 0.00016081 RMS(Int)= 0.00005552 Iteration 2 RMS(Cart)= 0.00003086 RMS(Int)= 0.00005972 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00006157 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00006203 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00006214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03729 0.00167 0.00188 0.00552 0.00740 2.04469 R2 1.98262 0.01256 0.02316 0.02790 0.05168 2.03430 R3 2.73182 0.00124 -0.02475 0.01476 -0.00933 2.72248 R4 3.78282 -0.04863 0.00000 0.00000 0.00000 3.78282 R5 5.11966 0.00453 -0.26296 0.14187 -0.12116 4.99850 R6 1.99522 0.00929 0.01663 0.01974 0.03636 2.03158 R7 2.03420 0.00190 0.00233 0.00512 0.00745 2.04164 R8 3.84168 -0.04756 0.00000 0.00000 0.00000 3.84168 R9 5.11008 0.00380 -0.28799 0.14147 -0.14804 4.96205 R10 2.06355 0.00009 -0.00283 0.00287 0.00004 2.06359 R11 2.64681 -0.04391 0.00069 -0.07276 -0.07273 2.57408 R12 2.71211 -0.01217 -0.02479 0.00614 -0.01862 2.69348 R13 2.06801 0.00109 -0.00385 0.00155 -0.00231 2.06571 R14 2.71183 -0.01576 -0.02664 0.00615 -0.02033 2.69150 R15 2.06991 -0.00533 -0.00125 -0.01020 -0.01145 2.05846 R16 2.04212 0.00069 0.00206 -0.00307 -0.00101 2.04111 R17 2.06419 -0.00495 -0.00007 -0.00845 -0.00851 2.05567 R18 2.04376 -0.00002 0.00117 -0.00627 -0.00509 2.03867 A1 2.07060 -0.00584 -0.00799 -0.06752 -0.07162 1.99898 A2 2.03729 0.00126 0.02536 0.00005 0.02769 2.06498 A3 1.95305 0.00867 0.03980 0.06209 0.10830 2.06135 A4 1.30919 -0.01058 0.07698 -0.05663 0.02335 1.33253 A5 1.99209 0.00601 0.02660 0.04354 0.07683 2.06892 A6 2.03553 0.00202 0.02862 -0.00036 0.03177 2.06731 A7 2.07329 -0.00578 -0.00590 -0.07060 -0.07163 2.00166 A8 1.32419 -0.00961 0.08573 -0.06115 0.02689 1.35108 A9 1.70285 -0.00123 -0.02937 0.01267 -0.01746 1.68539 A10 1.72470 0.00956 0.03025 0.03561 0.06580 1.79050 A11 1.00915 -0.00837 0.03879 -0.00854 0.02959 1.03875 A12 2.03281 0.00629 0.00745 0.04247 0.04728 2.08010 A13 2.01571 0.00886 0.03447 -0.00370 0.02846 2.04418 A14 2.18371 -0.01399 -0.03033 -0.01903 -0.04709 2.13662 A15 1.73899 0.00614 0.01689 0.01463 0.03223 1.77121 A16 1.68537 0.00087 -0.02216 0.02023 -0.00279 1.68258 A17 1.01236 -0.00780 0.04718 0.00146 0.04819 1.06054 A18 2.01075 0.00733 0.01268 0.05037 0.06132 2.07206 A19 2.23480 -0.01736 -0.04577 -0.04125 -0.08547 2.14933 A20 1.98370 0.01107 0.04613 0.01081 0.05488 2.03859 A21 2.09234 -0.00429 0.02178 -0.03437 -0.00771 2.08463 A22 2.02471 0.00801 0.02723 0.03186 0.06397 2.08868 A23 1.95220 -0.00045 0.00872 -0.00406 0.01042 1.96263 A24 2.13496 -0.00808 0.01117 -0.06328 -0.04701 2.08795 A25 2.03065 0.00719 0.02633 0.02638 0.05780 2.08845 A26 1.94613 0.00179 0.00897 0.01020 0.02511 1.97124 D1 -2.30400 0.00186 0.04530 -0.01334 0.03355 -2.27044 D2 1.52668 -0.00442 -0.06970 -0.00960 -0.07263 1.45405 D3 -2.51870 -0.00187 -0.10382 0.05560 -0.04463 -2.56333 D4 0.00490 -0.00060 0.00249 -0.01071 -0.00862 -0.00372 D5 -0.05200 0.00117 0.00149 0.02244 0.02521 -0.02679 D6 2.47160 0.00244 0.10780 -0.04387 0.06121 2.53281 D7 3.03100 -0.00335 0.03994 -0.01108 0.02801 3.05902 D8 -1.18568 0.00513 0.04602 0.04454 0.08923 -1.09645 D9 1.01640 -0.01595 -0.00936 0.00006 -0.01154 1.00485 D10 -1.47441 0.00130 0.05475 -0.02705 0.02288 -1.45153 D11 2.29949 -0.00308 -0.06051 0.01300 -0.04855 2.25094 D12 1.20330 -0.00521 -0.04415 -0.04470 -0.08822 1.11508 D13 -3.03741 0.00393 -0.03351 0.01573 -0.01744 -3.05486 D14 -1.05032 0.01772 0.02302 0.01556 0.04105 -1.00927 D15 -0.02059 0.00103 0.00223 0.00576 0.00733 -0.01327 D16 -1.80101 -0.00515 0.01494 -0.03864 -0.02656 -1.82757 D17 0.96835 0.00131 0.07753 0.03259 0.10829 1.07664 D18 1.77828 0.00657 -0.01263 0.05149 0.04113 1.81941 D19 -0.00214 0.00040 0.00008 0.00710 0.00724 0.00510 D20 2.76722 0.00686 0.06266 0.07832 0.14209 2.90931 D21 -1.00928 0.00057 -0.06654 -0.01515 -0.08101 -1.09030 D22 -2.78970 -0.00561 -0.05383 -0.05955 -0.11490 -2.90460 D23 -0.02034 0.00085 0.00876 0.01168 0.01995 -0.00039 D24 -2.25328 -0.00938 0.07052 -0.08134 -0.01326 -2.26654 D25 1.59885 -0.01409 -0.05336 -0.07139 -0.12542 1.47343 D26 2.58713 0.00309 0.10697 -0.09569 0.01177 2.59890 D27 0.15607 -0.00162 -0.01691 -0.08574 -0.10039 0.05568 D28 -0.90543 0.00864 0.15733 -0.02129 0.13534 -0.77009 D29 2.94670 0.00393 0.03345 -0.01134 0.02318 2.96988 D30 2.21038 0.00957 -0.07143 0.10217 0.03363 2.24401 D31 -1.57889 0.01207 0.04363 0.06301 0.10777 -1.47112 D32 0.88018 -0.00679 -0.15845 0.04408 -0.11379 0.76639 D33 -2.90910 -0.00430 -0.04339 0.00492 -0.03965 -2.94875 D34 -2.62889 -0.00096 -0.10025 0.12161 0.02053 -2.60836 D35 -0.13498 0.00153 0.01480 0.08245 0.09466 -0.04031 Item Value Threshold Converged? Maximum Force 0.040873 0.000450 NO RMS Force 0.008075 0.000300 NO Maximum Displacement 0.477701 0.001800 NO RMS Displacement 0.117754 0.001200 NO Predicted change in Energy=-1.086229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180494 0.479415 -2.534295 2 1 0 -1.238372 1.000218 -2.643393 3 1 0 -3.030728 1.005136 -2.933771 4 6 0 -2.177952 -0.959552 -2.604421 5 1 0 -3.032808 -1.454643 -3.028540 6 1 0 -1.237107 -1.465248 -2.766681 7 6 0 -3.804872 0.326168 -0.497334 8 1 0 -4.764343 0.847043 -0.521478 9 6 0 -3.786598 -1.034893 -0.548531 10 1 0 -4.736862 -1.570761 -0.617554 11 6 0 -2.632800 1.113912 -0.690399 12 1 0 -1.703930 0.820024 -0.203178 13 1 0 -2.720370 2.184912 -0.799603 14 6 0 -2.604415 -1.789042 -0.798076 15 1 0 -1.678138 -1.519013 -0.295646 16 1 0 -2.678615 -2.845406 -1.004081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082004 0.000000 3 H 1.076504 1.815732 0.000000 4 C 1.440676 2.173713 2.166956 0.000000 5 H 2.170552 3.065075 2.461606 1.075068 0.000000 6 H 2.173867 2.468548 3.057416 1.080392 1.814724 7 C 2.609847 3.412746 2.645094 2.956308 3.189730 8 H 3.295885 4.118065 2.974823 3.780457 3.818551 9 C 2.969168 3.876026 3.228379 2.611532 2.625801 10 H 3.796331 4.790970 3.861477 3.296852 2.954680 11 C 2.001780 2.402404 2.280986 2.858254 3.496339 12 H 2.403588 2.490755 3.041512 3.026145 3.862990 13 H 2.491856 2.645634 2.458224 3.665957 4.279269 14 C 2.887917 3.612651 3.542650 2.032930 2.295716 15 H 3.042635 3.471576 3.893653 2.427603 3.050899 16 H 3.693793 4.421591 4.321384 2.523528 2.481553 6 7 8 9 10 6 H 0.000000 7 C 3.866849 0.000000 8 H 4.777972 1.092006 0.000000 9 C 3.406655 1.362146 2.120943 0.000000 10 H 4.108304 2.116931 2.419868 1.093124 0.000000 11 C 3.593184 1.425330 2.154815 2.443100 3.411722 12 H 3.465824 2.178160 3.077039 2.810247 3.884100 13 H 4.403764 2.173118 2.458673 3.401033 4.266669 14 C 2.418632 2.450644 3.419172 1.424279 2.151177 15 H 2.510660 2.822830 3.895366 2.178055 3.076051 16 H 2.662618 3.403546 4.268178 2.170970 2.451633 11 12 13 14 15 11 C 0.000000 12 H 1.089290 0.000000 13 H 1.080110 1.803273 0.000000 14 C 2.905089 2.823473 3.975646 0.000000 15 H 2.828339 2.341006 3.880629 1.087815 0.000000 16 H 3.971988 3.876445 5.034646 1.078818 1.806143 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 -1.102335 1.109662 -0.238240 2 1 0 -1.783847 1.613027 0.434737 3 1 0 -1.546107 0.785647 -1.163951 4 6 0 0.275297 1.530775 -0.256776 5 1 0 0.814731 1.482413 -1.185455 6 1 0 0.576442 2.335149 0.398617 7 6 0 -0.291421 -1.370571 -0.284740 8 1 0 -0.640040 -2.046229 -1.068595 9 6 0 1.011898 -0.974611 -0.280473 10 1 0 1.675031 -1.341811 -1.068089 11 6 0 -1.285533 -0.735742 0.515447 12 1 0 -1.062152 -0.492123 1.553379 13 1 0 -2.327700 -0.975112 0.363042 14 6 0 1.496320 0.101414 0.517069 15 1 0 1.177724 0.188512 1.553531 16 1 0 2.490564 0.484955 0.349070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2480724 4.1044664 2.5078695 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 144.2016606706 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983911 -0.004337 -0.001070 -0.178601 Ang= -20.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105734900732 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008499916 0.012066780 0.047356693 2 1 0.000130790 -0.000347964 -0.000358876 3 1 -0.001398517 0.001150545 -0.008571749 4 6 -0.006490052 -0.017029065 0.045440881 5 1 -0.001731716 -0.000270144 -0.008619732 6 1 0.000453613 0.000051294 -0.000202889 7 6 -0.005648591 0.005080476 0.000410099 8 1 -0.000250746 0.000311148 0.004046178 9 6 -0.007380804 -0.006240511 -0.000439959 10 1 -0.000286819 -0.000807570 0.004184400 11 6 0.018966437 -0.021296327 -0.041572021 12 1 -0.001985120 0.000049157 -0.000405748 13 1 -0.000740770 0.000440363 -0.000526812 14 6 0.016868580 0.027417202 -0.039109420 15 1 -0.001686127 -0.000101485 -0.000779805 16 1 -0.000320242 -0.000473900 -0.000851238 ------------------------------------------------------------------- Cartesian Forces: Max 0.047356693 RMS 0.014659571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041371674 RMS 0.007485862 Search for a local minimum. Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.22D-02 DEPred=-1.09D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 1.4270D+00 1.6079D+00 Trust test= 1.12D+00 RLast= 5.36D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01116 0.01175 0.01441 0.01953 Eigenvalues --- 0.02094 0.02255 0.02471 0.03076 0.03285 Eigenvalues --- 0.03434 0.03769 0.04526 0.05855 0.07128 Eigenvalues --- 0.07801 0.08033 0.08228 0.08823 0.09013 Eigenvalues --- 0.09171 0.11414 0.11452 0.11649 0.11959 Eigenvalues --- 0.16443 0.22513 0.24397 0.26874 0.27163 Eigenvalues --- 0.27315 0.27445 0.27803 0.28105 0.28232 Eigenvalues --- 0.28316 0.37596 0.66448 0.73604 0.75036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.04686383D-03 EMin= 6.46623181D-03 Quartic linear search produced a step of 0.09383. Iteration 1 RMS(Cart)= 0.04471458 RMS(Int)= 0.00148018 Iteration 2 RMS(Cart)= 0.00183554 RMS(Int)= 0.00057702 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00057702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057702 Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001184 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04469 -0.00002 0.00069 0.00078 0.00148 2.04617 R2 2.03430 0.00378 0.00485 0.00699 0.01174 2.04603 R3 2.72248 -0.00259 -0.00088 0.00004 -0.00114 2.72135 R4 3.78282 -0.04049 0.00000 0.00000 0.00000 3.78282 R5 4.99850 -0.00016 -0.01137 0.14859 0.13731 5.13582 R6 2.03158 0.00391 0.00341 0.00707 0.01032 2.04190 R7 2.04164 0.00040 0.00070 0.00162 0.00232 2.04396 R8 3.84168 -0.04137 0.00000 0.00000 0.00000 3.84168 R9 4.96205 0.00049 -0.01389 0.15107 0.13702 5.09907 R10 2.06359 0.00028 0.00000 -0.00525 -0.00525 2.05834 R11 2.57408 0.00006 -0.00682 0.01931 0.01279 2.58687 R12 2.69348 0.00213 -0.00175 0.01345 0.01170 2.70518 R13 2.06571 0.00038 -0.00022 -0.00687 -0.00709 2.05862 R14 2.69150 0.00056 -0.00191 0.01183 0.00995 2.70145 R15 2.05846 -0.00189 -0.00107 -0.00881 -0.00989 2.04857 R16 2.04111 0.00055 -0.00009 0.00334 0.00325 2.04436 R17 2.05567 -0.00182 -0.00080 -0.00837 -0.00917 2.04651 R18 2.03867 0.00065 -0.00048 0.00440 0.00392 2.04259 A1 1.99898 -0.00058 -0.00672 -0.00472 -0.01195 1.98704 A2 2.06498 -0.00255 0.00260 -0.00417 -0.00167 2.06331 A3 2.06135 0.00202 0.01016 -0.02115 -0.01178 2.04957 A4 1.33253 -0.00981 0.00219 -0.05220 -0.05111 1.28142 A5 2.06892 0.00174 0.00721 -0.02144 -0.01498 2.05394 A6 2.06731 -0.00208 0.00298 -0.00084 0.00234 2.06964 A7 2.00166 -0.00043 -0.00672 -0.00088 -0.00789 1.99377 A8 1.35108 -0.00966 0.00252 -0.04519 -0.04361 1.30748 A9 1.68539 0.00257 -0.00164 0.07058 0.06831 1.75370 A10 1.79050 0.00079 0.00617 -0.01503 -0.00896 1.78154 A11 1.03875 -0.00526 0.00278 0.00864 0.01190 1.05065 A12 2.08010 0.00337 0.00444 0.02116 0.02416 2.10425 A13 2.04418 0.00550 0.00267 0.01768 0.01880 2.06297 A14 2.13662 -0.00904 -0.00442 -0.02238 -0.02812 2.10850 A15 1.77121 0.00079 0.00302 -0.01593 -0.01271 1.75851 A16 1.68258 0.00278 -0.00026 0.07938 0.07803 1.76061 A17 1.06054 -0.00573 0.00452 0.00237 0.00740 1.06794 A18 2.07206 0.00414 0.00575 0.02830 0.03256 2.10463 A19 2.14933 -0.01046 -0.00802 -0.03452 -0.04411 2.10522 A20 2.03859 0.00614 0.00515 0.02362 0.02726 2.06585 A21 2.08463 -0.00066 -0.00072 0.00490 0.00396 2.08859 A22 2.08868 -0.00052 0.00600 -0.01736 -0.01157 2.07711 A23 1.96263 0.00096 0.00098 0.00137 0.00210 1.96472 A24 2.08795 -0.00032 -0.00441 0.01294 0.00849 2.09644 A25 2.08845 -0.00003 0.00542 -0.01216 -0.00677 2.08168 A26 1.97124 0.00048 0.00236 -0.00474 -0.00243 1.96881 D1 -2.27044 0.00205 0.00315 -0.00606 -0.00339 -2.27383 D2 1.45405 0.00478 -0.00681 0.04477 0.03704 1.49109 D3 -2.56333 0.00175 -0.00419 0.04453 0.03978 -2.52355 D4 -0.00372 0.00020 -0.00081 0.00228 0.00140 -0.00232 D5 -0.02679 -0.00035 0.00237 -0.00872 -0.00608 -0.03287 D6 2.53281 -0.00190 0.00574 -0.05098 -0.04446 2.48835 D7 3.05902 -0.00430 0.00263 -0.07399 -0.07101 2.98800 D8 -1.09645 0.00035 0.00837 -0.03204 -0.02336 -1.11982 D9 1.00485 -0.01015 -0.00108 -0.05054 -0.05202 0.95283 D10 -1.45153 -0.00409 0.00215 -0.03378 -0.03056 -1.48209 D11 2.25094 -0.00202 -0.00456 0.00659 0.00274 2.25368 D12 1.11508 -0.00093 -0.00828 0.01901 0.01026 1.12534 D13 -3.05486 0.00446 -0.00164 0.06894 0.06691 -2.98795 D14 -1.00927 0.01091 0.00385 0.05052 0.05490 -0.95436 D15 -0.01327 0.00022 0.00069 0.00583 0.00648 -0.00678 D16 -1.82757 -0.00500 -0.00249 -0.08874 -0.09200 -1.91957 D17 1.07664 -0.00498 0.01016 0.00248 0.01207 1.08871 D18 1.81941 0.00512 0.00386 0.08949 0.09402 1.91343 D19 0.00510 -0.00010 0.00068 -0.00508 -0.00445 0.00065 D20 2.90931 -0.00009 0.01333 0.08614 0.09961 3.00893 D21 -1.09030 0.00520 -0.00760 0.00262 -0.00456 -1.09486 D22 -2.90460 -0.00002 -0.01078 -0.09195 -0.10304 -3.00764 D23 -0.00039 -0.00001 0.00187 -0.00073 0.00103 0.00064 D24 -2.26654 -0.00252 -0.00124 0.00124 0.00026 -2.26628 D25 1.47343 -0.00244 -0.01177 0.02114 0.00956 1.48299 D26 2.59890 0.00102 0.00110 -0.08459 -0.08347 2.51543 D27 0.05568 0.00111 -0.00942 -0.06469 -0.07416 -0.01848 D28 -0.77009 0.00073 0.01270 0.00117 0.01371 -0.75638 D29 2.96988 0.00081 0.00217 0.02108 0.02301 2.99289 D30 2.24401 0.00240 0.00316 -0.01011 -0.00724 2.23677 D31 -1.47112 0.00279 0.01011 -0.01924 -0.00940 -1.48052 D32 0.76639 -0.00112 -0.01068 -0.01185 -0.02228 0.74411 D33 -2.94875 -0.00073 -0.00372 -0.02098 -0.02443 -2.97318 D34 -2.60836 -0.00131 0.00193 0.07854 0.08047 -2.52789 D35 -0.04031 -0.00092 0.00888 0.06941 0.07832 0.03800 Item Value Threshold Converged? Maximum Force 0.007465 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.152166 0.001800 NO RMS Displacement 0.045313 0.001200 NO Predicted change in Energy=-2.987226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184706 0.478711 -2.546274 2 1 0 -1.238979 0.999711 -2.627417 3 1 0 -3.011840 0.997438 -3.014293 4 6 0 -2.178061 -0.959592 -2.617377 5 1 0 -3.012730 -1.441911 -3.105472 6 1 0 -1.232093 -1.466711 -2.751060 7 6 0 -3.832751 0.327898 -0.511490 8 1 0 -4.774231 0.873159 -0.459294 9 6 0 -3.822483 -1.040005 -0.563101 10 1 0 -4.755590 -1.602102 -0.553297 11 6 0 -2.625873 1.077321 -0.687737 12 1 0 -1.715641 0.751797 -0.197129 13 1 0 -2.685419 2.153504 -0.780694 14 6 0 -2.603829 -1.750823 -0.793786 15 1 0 -1.693806 -1.446404 -0.291791 16 1 0 -2.640369 -2.813722 -0.986769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082786 0.000000 3 H 1.082715 1.814584 0.000000 4 C 1.440074 2.172750 2.163954 0.000000 5 H 2.164974 3.055527 2.441052 1.080528 0.000000 6 H 2.175793 2.469529 3.051036 1.081618 1.815734 7 C 2.622812 3.414109 2.717758 2.971597 3.245520 8 H 3.349137 4.149070 3.106363 3.841406 3.932518 9 C 2.986936 3.885401 3.288869 2.632611 2.698310 10 H 3.861500 4.841276 3.981805 3.364060 3.094644 11 C 2.001780 2.385761 2.359707 2.841313 3.513066 12 H 2.411032 2.488969 3.110769 3.000047 3.866943 13 H 2.484536 2.614156 2.536140 3.649956 4.294034 14 C 2.866653 3.576375 3.556693 2.032930 2.367809 15 H 3.004953 3.412550 3.888650 2.424837 3.107471 16 H 3.671484 4.381540 4.332873 2.512053 2.551357 6 7 8 9 10 6 H 0.000000 7 C 3.872947 0.000000 8 H 4.824306 1.089228 0.000000 9 C 3.417509 1.368915 2.139345 0.000000 10 H 4.154940 2.139691 2.477115 1.089374 0.000000 11 C 3.559779 1.431522 2.170095 2.435258 3.425358 12 H 3.417332 2.181896 3.072203 2.789852 3.861215 13 H 4.370407 2.172943 2.470975 3.396875 4.294402 14 C 2.406928 2.431259 3.421668 1.429544 2.170260 15 H 2.502318 2.787741 3.859721 2.184041 3.076872 16 H 2.628765 3.393736 4.292400 2.173238 2.475901 11 12 13 14 15 11 C 0.000000 12 H 1.084059 0.000000 13 H 1.081830 1.801611 0.000000 14 C 2.830218 2.721761 3.905201 0.000000 15 H 2.719322 2.200346 3.765854 1.082964 0.000000 16 H 3.902544 3.767171 4.971703 1.080894 1.802369 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 -1.529719 -0.350111 -0.244508 2 1 0 -2.299098 -0.671775 0.446153 3 1 0 -1.549027 -0.869588 -1.194267 4 6 0 -1.165700 1.043134 -0.257651 5 1 0 -0.902324 1.484200 -1.208248 6 1 0 -1.673519 1.717051 0.418998 7 6 0 1.017497 -0.972228 -0.306219 8 1 0 1.450025 -1.662109 -1.029684 9 6 0 1.373458 0.349597 -0.305824 10 1 0 2.093651 0.729928 -1.029292 11 6 0 -0.043964 -1.445923 0.529346 12 1 0 -0.113049 -1.102838 1.555360 13 1 0 -0.394543 -2.462008 0.406787 14 6 0 0.692006 1.286929 0.531211 15 1 0 0.447000 1.025040 1.553070 16 1 0 0.879412 2.343703 0.402992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3260119 4.0237651 2.5239253 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 144.1441478129 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873675 -0.001117 -0.000121 -0.486509 Ang= -58.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102518569527 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0049 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 -0.008563253 0.015852532 0.048904792 2 1 0.000279238 -0.000311027 -0.000819691 3 1 0.000206805 0.000547381 -0.002648449 4 6 -0.007958051 -0.020556645 0.047088740 5 1 -0.000049595 -0.000550600 -0.003512744 6 1 0.000153955 0.000395052 -0.000483861 7 6 -0.002893237 -0.004394030 0.004771152 8 1 0.000295296 -0.000308955 0.000690182 9 6 -0.002113788 0.004437693 0.004830943 10 1 0.000393341 0.000247192 0.000665613 11 6 0.011043096 -0.016553278 -0.050686270 12 1 -0.000227497 -0.000825022 0.000103591 13 1 -0.000455218 0.000007086 -0.000159397 14 6 0.010665902 0.021166029 -0.048894379 15 1 -0.000353579 0.000821651 0.000388202 16 1 -0.000423416 0.000024942 -0.000238423 ------------------------------------------------------------------- Cartesian Forces: Max 0.050686270 RMS 0.015451357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043694961 RMS 0.007667086 Search for a local minimum. Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.22D-03 DEPred=-2.99D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 2.4000D+00 1.1526D+00 Trust test= 1.08D+00 RLast= 3.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.00757 0.01170 0.01735 0.01959 Eigenvalues --- 0.02057 0.02236 0.02470 0.03144 0.03280 Eigenvalues --- 0.03458 0.03732 0.04450 0.05799 0.07739 Eigenvalues --- 0.07891 0.08093 0.08532 0.08820 0.09099 Eigenvalues --- 0.10126 0.11359 0.11441 0.11712 0.11963 Eigenvalues --- 0.13673 0.22275 0.24378 0.26779 0.27161 Eigenvalues --- 0.27286 0.27445 0.27730 0.28089 0.28229 Eigenvalues --- 0.28342 0.38322 0.65992 0.73454 0.75399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82305815D-03 EMin= 6.49735580D-03 Quartic linear search produced a step of 0.26977. Iteration 1 RMS(Cart)= 0.05402451 RMS(Int)= 0.00637078 Iteration 2 RMS(Cart)= 0.00617782 RMS(Int)= 0.00053773 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00053749 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053749 Iteration 1 RMS(Cart)= 0.00004480 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001508 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00016 0.00040 0.00239 0.00279 2.04896 R2 2.04603 0.00381 0.00317 -0.00299 0.00019 2.04623 R3 2.72135 0.00175 -0.00031 0.01503 0.01477 2.73612 R4 3.78282 -0.04367 0.00000 0.00000 0.00000 3.78282 R5 5.13582 -0.00355 0.03704 0.20508 0.24191 5.37772 R6 2.04190 0.00388 0.00278 0.00012 0.00298 2.04488 R7 2.04396 0.00001 0.00063 0.00195 0.00258 2.04654 R8 3.84168 -0.04369 0.00000 0.00000 0.00000 3.84168 R9 5.09907 -0.00316 0.03696 0.20815 0.24487 5.34394 R10 2.05834 -0.00038 -0.00142 -0.00086 -0.00228 2.05606 R11 2.58687 -0.00772 0.00345 -0.03216 -0.02875 2.55812 R12 2.70518 -0.00038 0.00316 0.01801 0.02122 2.72641 R13 2.05862 -0.00046 -0.00191 0.00006 -0.00185 2.05677 R14 2.70145 -0.00032 0.00268 0.01836 0.02110 2.72254 R15 2.04857 0.00010 -0.00267 -0.00004 -0.00271 2.04587 R16 2.04436 0.00005 0.00088 0.00066 0.00154 2.04590 R17 2.04651 0.00011 -0.00247 0.00008 -0.00239 2.04411 R18 2.04259 0.00003 0.00106 0.00004 0.00110 2.04369 A1 1.98704 -0.00014 -0.00322 -0.01764 -0.02151 1.96552 A2 2.06331 -0.00145 -0.00045 -0.02168 -0.02283 2.04049 A3 2.04957 0.00065 -0.00318 0.01204 0.00845 2.05802 A4 1.28142 -0.00821 -0.01379 -0.01070 -0.02482 1.25660 A5 2.05394 0.00088 -0.00404 0.01047 0.00603 2.05996 A6 2.06964 -0.00142 0.00063 -0.02211 -0.02226 2.04738 A7 1.99377 -0.00026 -0.00213 -0.01814 -0.02107 1.97270 A8 1.30748 -0.00859 -0.01176 -0.02040 -0.03241 1.27507 A9 1.75370 0.00295 0.01843 0.06371 0.08074 1.83444 A10 1.78154 0.00155 -0.00242 0.00043 -0.00198 1.77956 A11 1.05065 -0.00853 0.00321 -0.07284 -0.06996 0.98069 A12 2.10425 0.00117 0.00652 0.00760 0.01280 2.11705 A13 2.06297 0.00272 0.00507 -0.00810 -0.00216 2.06081 A14 2.10850 -0.00431 -0.00759 0.00036 -0.00808 2.10041 A15 1.75851 0.00187 -0.00343 0.00044 -0.00288 1.75563 A16 1.76061 0.00267 0.02105 0.05621 0.07602 1.83663 A17 1.06794 -0.00837 0.00200 -0.06428 -0.06252 1.00542 A18 2.10463 0.00102 0.00878 0.00413 0.01169 2.11632 A19 2.10522 -0.00411 -0.01190 0.00877 -0.00398 2.10124 A20 2.06585 0.00270 0.00736 -0.01327 -0.00521 2.06064 A21 2.08859 -0.00088 0.00107 -0.01300 -0.01253 2.07606 A22 2.07711 -0.00015 -0.00312 -0.01751 -0.02122 2.05589 A23 1.96472 0.00088 0.00057 0.00057 0.00041 1.96513 A24 2.09644 -0.00114 0.00229 -0.01560 -0.01384 2.08260 A25 2.08168 0.00000 -0.00183 -0.01514 -0.01750 2.06418 A26 1.96881 0.00096 -0.00066 0.00277 0.00147 1.97028 D1 -2.27383 0.00055 -0.00091 -0.04545 -0.04609 -2.31992 D2 1.49109 0.00249 0.00999 0.00358 0.01370 1.50479 D3 -2.52355 0.00157 0.01073 0.05988 0.07043 -2.45312 D4 -0.00232 0.00017 0.00038 0.00398 0.00439 0.00207 D5 -0.03287 0.00007 -0.00164 0.01086 0.00922 -0.02365 D6 2.48835 -0.00134 -0.01199 -0.04505 -0.05681 2.43154 D7 2.98800 -0.00315 -0.01916 -0.01470 -0.03559 2.95241 D8 -1.11982 -0.00016 -0.00630 0.01844 0.01238 -1.10744 D9 0.95283 -0.00536 -0.01403 0.02374 0.01078 0.96361 D10 -1.48209 -0.00233 -0.00824 -0.01632 -0.02460 -1.50668 D11 2.25368 -0.00055 0.00074 0.03917 0.03968 2.29336 D12 1.12534 0.00045 0.00277 -0.00202 0.00061 1.12596 D13 -2.98795 0.00319 0.01805 0.02292 0.04249 -2.94546 D14 -0.95436 0.00539 0.01481 -0.01757 -0.00362 -0.95798 D15 -0.00678 -0.00026 0.00175 -0.00689 -0.00510 -0.01188 D16 -1.91957 -0.00527 -0.02482 -0.07819 -0.10331 -2.02288 D17 1.08871 -0.00858 0.00326 -0.08236 -0.07921 1.00950 D18 1.91343 0.00502 0.02536 0.07597 0.10169 2.01513 D19 0.00065 0.00001 -0.00120 0.00467 0.00348 0.00413 D20 3.00893 -0.00330 0.02687 0.00050 0.02758 3.03650 D21 -1.09486 0.00852 -0.00123 0.07786 0.07678 -1.01808 D22 -3.00764 0.00351 -0.02780 0.00656 -0.02143 -3.02908 D23 0.00064 0.00019 0.00028 0.00239 0.00267 0.00330 D24 -2.26628 -0.00063 0.00007 -0.02693 -0.02667 -2.29295 D25 1.48299 -0.00066 0.00258 0.02656 0.02908 1.51207 D26 2.51543 0.00215 -0.02252 -0.07195 -0.09424 2.42119 D27 -0.01848 0.00212 -0.02001 -0.01846 -0.03849 -0.05698 D28 -0.75638 -0.00136 0.00370 -0.07263 -0.06898 -0.82536 D29 2.99289 -0.00139 0.00621 -0.01914 -0.01323 2.97966 D30 2.23677 0.00089 -0.00195 0.03034 0.02810 2.26487 D31 -1.48052 0.00085 -0.00254 -0.02266 -0.02527 -1.50579 D32 0.74411 0.00132 -0.00601 0.07593 0.07005 0.81416 D33 -2.97318 0.00128 -0.00659 0.02294 0.01668 -2.95650 D34 -2.52789 -0.00203 0.02171 0.07311 0.09467 -2.43322 D35 0.03800 -0.00207 0.02113 0.02012 0.04130 0.07930 Item Value Threshold Converged? Maximum Force 0.004979 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.229541 0.001800 NO RMS Displacement 0.058267 0.001200 NO Predicted change in Energy=-1.872897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143888 0.484054 -2.558505 2 1 0 -1.184736 0.980848 -2.652583 3 1 0 -2.939612 1.015568 -3.065267 4 6 0 -2.142560 -0.962123 -2.628968 5 1 0 -2.948351 -1.445802 -3.165353 6 1 0 -1.186773 -1.451845 -2.768581 7 6 0 -3.864255 0.317893 -0.465905 8 1 0 -4.793190 0.869677 -0.337826 9 6 0 -3.851131 -1.034771 -0.517146 10 1 0 -4.770275 -1.611940 -0.435565 11 6 0 -2.657346 1.068444 -0.714061 12 1 0 -1.742563 0.768536 -0.218776 13 1 0 -2.742816 2.143002 -0.814723 14 6 0 -2.631495 -1.741057 -0.815957 15 1 0 -1.718838 -1.460813 -0.307440 16 1 0 -2.690573 -2.801402 -1.020326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084263 0.000000 3 H 1.082817 1.803082 0.000000 4 C 1.447893 2.166361 2.176444 0.000000 5 H 2.177102 3.043337 2.463420 1.082106 0.000000 6 H 2.169771 2.435458 3.041150 1.082981 1.805719 7 C 2.714083 3.521490 2.845768 3.046558 3.352092 8 H 3.478351 4.288520 3.300905 3.953564 4.093872 9 C 3.064091 3.966419 3.395244 2.717404 2.827889 10 H 3.974666 4.949122 4.143725 3.483987 3.286145 11 C 2.001780 2.436005 2.368679 2.838146 3.523485 12 H 2.390883 2.505926 3.097817 2.994028 3.878084 13 H 2.480241 2.675060 2.524834 3.646038 4.295023 14 C 2.867987 3.588186 3.571178 2.032930 2.388982 15 H 3.005073 3.427341 3.902353 2.411996 3.111204 16 H 3.668662 4.386026 4.337403 2.504196 2.550538 6 7 8 9 10 6 H 0.000000 7 C 3.950088 0.000000 8 H 4.929937 1.088021 0.000000 9 C 3.513077 1.353699 2.132265 0.000000 10 H 4.279027 2.132147 2.483647 1.088395 0.000000 11 C 3.568682 1.442753 2.177819 2.426399 3.424396 12 H 3.426441 2.183056 3.054625 2.790520 3.857552 13 H 4.377414 2.170327 2.460248 3.378633 4.284150 14 C 2.446141 2.425182 3.423079 1.440708 2.176177 15 H 2.518013 2.791365 3.857946 2.184528 3.057862 16 H 2.671912 3.378597 4.285281 2.172802 2.466156 11 12 13 14 15 11 C 0.000000 12 H 1.082627 0.000000 13 H 1.082642 1.801338 0.000000 14 C 2.811467 2.728531 3.885654 0.000000 15 H 2.728237 2.231237 3.780654 1.081697 0.000000 16 H 3.882088 3.779638 4.948953 1.081475 1.802680 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 -1.478373 -0.622040 -0.233482 2 1 0 -2.200791 -1.049623 0.452748 3 1 0 -1.443515 -1.145368 -1.180797 4 6 0 -1.366704 0.821422 -0.251956 5 1 0 -1.231224 1.308730 -1.208581 6 1 0 -2.008340 1.377997 0.419888 7 6 0 1.231213 -0.769575 -0.284689 8 1 0 1.840125 -1.385043 -0.943639 9 6 0 1.339749 0.579765 -0.283558 10 1 0 2.037057 1.090783 -0.944788 11 6 0 0.206644 -1.419054 0.496318 12 1 0 0.062604 -1.117595 1.526103 13 1 0 0.056663 -2.481081 0.348950 14 6 0 0.436471 1.383000 0.500370 15 1 0 0.236911 1.106822 1.527000 16 1 0 0.436513 2.453271 0.345099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4239573 3.8621320 2.4469865 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 143.5724295680 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995887 0.001054 0.003900 -0.090513 Ang= 10.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101218995850 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0048 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 -0.015609714 0.015072995 0.053806935 2 1 -0.000499368 0.000517904 0.002431927 3 1 -0.000709294 -0.000753804 -0.001677175 4 6 -0.014157104 -0.020880405 0.051341986 5 1 -0.000522494 0.000712410 -0.001315155 6 1 -0.000380349 -0.000570787 0.001990637 7 6 0.002527032 0.007075054 0.000276870 8 1 -0.000032411 0.000369539 0.000200526 9 6 0.002563835 -0.007283421 -0.000016217 10 1 -0.000029587 -0.000348843 0.000266371 11 6 0.013715423 -0.015097081 -0.054587834 12 1 0.000242616 -0.000961281 0.001030067 13 1 0.000212005 -0.000155779 -0.000671270 14 6 0.012476828 0.021170595 -0.053458503 15 1 0.000152699 0.000900558 0.000887943 16 1 0.000049883 0.000232347 -0.000507108 ------------------------------------------------------------------- Cartesian Forces: Max 0.054587834 RMS 0.016853705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051073906 RMS 0.008898481 Search for a local minimum. Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.30D-03 DEPred=-1.87D-03 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 2.4000D+00 1.4435D+00 Trust test= 6.94D-01 RLast= 4.81D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00646 0.00733 0.01172 0.01730 0.01953 Eigenvalues --- 0.02135 0.02340 0.02462 0.03059 0.03262 Eigenvalues --- 0.03494 0.03725 0.04406 0.05739 0.07587 Eigenvalues --- 0.07918 0.08280 0.08374 0.08797 0.09001 Eigenvalues --- 0.11190 0.11260 0.11415 0.11627 0.11886 Eigenvalues --- 0.14775 0.22178 0.24468 0.26900 0.27159 Eigenvalues --- 0.27342 0.27424 0.27711 0.28079 0.28224 Eigenvalues --- 0.28300 0.41281 0.66038 0.72387 0.75141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.27662719D-04 EMin= 6.45907128D-03 Quartic linear search produced a step of -0.14547. Iteration 1 RMS(Cart)= 0.02575145 RMS(Int)= 0.00059321 Iteration 2 RMS(Cart)= 0.00069519 RMS(Int)= 0.00022065 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00022065 Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000891 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04896 -0.00042 -0.00041 0.00010 -0.00031 2.04866 R2 2.04623 0.00270 -0.00003 0.00401 0.00385 2.05008 R3 2.73612 0.00186 -0.00215 -0.00014 -0.00251 2.73361 R4 3.78282 -0.05079 0.00000 0.00000 0.00000 3.78282 R5 5.37772 -0.00827 -0.03519 0.10010 0.06514 5.44286 R6 2.04488 0.00215 -0.00043 0.00107 0.00053 2.04542 R7 2.04654 -0.00033 -0.00037 -0.00023 -0.00060 2.04593 R8 3.84168 -0.05107 0.00000 0.00000 0.00000 3.84168 R9 5.34394 -0.00755 -0.03562 0.11699 0.08140 5.42534 R10 2.05606 0.00024 0.00033 0.00052 0.00086 2.05692 R11 2.55812 0.00424 0.00418 0.00778 0.01218 2.57030 R12 2.72641 0.00151 -0.00309 0.00390 0.00076 2.72717 R13 2.05677 0.00023 0.00027 0.00025 0.00052 2.05728 R14 2.72254 0.00056 -0.00307 0.00305 -0.00002 2.72252 R15 2.04587 0.00094 0.00039 0.00479 0.00518 2.05105 R16 2.04590 -0.00011 -0.00022 -0.00144 -0.00166 2.04424 R17 2.04411 0.00078 0.00035 0.00469 0.00503 2.04915 R18 2.04369 -0.00013 -0.00016 -0.00148 -0.00164 2.04205 A1 1.96552 0.00065 0.00313 0.01537 0.01877 1.98429 A2 2.04049 -0.00162 0.00332 0.00743 0.01119 2.05168 A3 2.05802 0.00010 -0.00123 -0.02389 -0.02531 2.03272 A4 1.25660 -0.01504 0.00361 -0.03305 -0.02999 1.22661 A5 2.05996 0.00029 -0.00088 -0.02157 -0.02269 2.03727 A6 2.04738 -0.00161 0.00324 0.00446 0.00820 2.05558 A7 1.97270 0.00071 0.00307 0.02129 0.02451 1.99721 A8 1.27507 -0.01506 0.00471 -0.03086 -0.02645 1.24862 A9 1.83444 0.00194 -0.01175 0.02345 0.01194 1.84638 A10 1.77956 0.00019 0.00029 -0.01459 -0.01441 1.76515 A11 0.98069 -0.00540 0.01018 -0.00453 0.00589 0.98657 A12 2.11705 0.00067 -0.00186 -0.00041 -0.00201 2.11504 A13 2.06081 0.00168 0.00031 -0.00400 -0.00395 2.05686 A14 2.10041 -0.00262 0.00118 0.00484 0.00606 2.10647 A15 1.75563 0.00052 0.00042 -0.00999 -0.00956 1.74606 A16 1.83663 0.00190 -0.01106 0.02669 0.01571 1.85234 A17 1.00542 -0.00583 0.00910 -0.01855 -0.00930 0.99612 A18 2.11632 0.00081 -0.00170 -0.00137 -0.00281 2.11351 A19 2.10124 -0.00289 0.00058 0.00474 0.00520 2.10644 A20 2.06064 0.00181 0.00076 -0.00357 -0.00293 2.05771 A21 2.07606 -0.00172 0.00182 -0.01960 -0.01770 2.05836 A22 2.05589 0.00107 0.00309 0.00462 0.00779 2.06368 A23 1.96513 0.00057 -0.00006 0.00418 0.00422 1.96936 A24 2.08260 -0.00152 0.00201 -0.02292 -0.02090 2.06170 A25 2.06418 0.00077 0.00255 0.00090 0.00345 2.06763 A26 1.97028 0.00066 -0.00021 0.00614 0.00593 1.97621 D1 -2.31992 0.00593 0.00670 0.03469 0.04105 -2.27887 D2 1.50479 0.00773 -0.00199 0.03239 0.02971 1.53450 D3 -2.45312 0.00061 -0.01024 -0.00971 -0.02009 -2.47321 D4 0.00207 -0.00003 -0.00064 0.00468 0.00407 0.00613 D5 -0.02365 -0.00035 -0.00134 -0.00499 -0.00615 -0.02980 D6 2.43154 -0.00099 0.00826 0.00940 0.01800 2.44954 D7 2.95241 -0.00287 0.00518 -0.03464 -0.02900 2.92341 D8 -1.10744 -0.00109 -0.00180 -0.03133 -0.03295 -1.14039 D9 0.96361 -0.00371 -0.00157 -0.01547 -0.01709 0.94653 D10 -1.50668 -0.00696 0.00358 -0.01641 -0.01198 -1.51866 D11 2.29336 -0.00547 -0.00577 -0.02478 -0.02999 2.26337 D12 1.12596 0.00072 -0.00009 0.01448 0.01421 1.14017 D13 -2.94546 0.00271 -0.00618 0.01980 0.01325 -2.93220 D14 -0.95798 0.00366 0.00053 -0.00005 0.00046 -0.95752 D15 -0.01188 0.00007 0.00074 0.00821 0.00887 -0.00301 D16 -2.02288 -0.00313 0.01503 -0.01740 -0.00241 -2.02530 D17 1.00950 -0.00604 0.01152 -0.01984 -0.00838 1.00112 D18 2.01513 0.00307 -0.01479 0.02677 0.01193 2.02706 D19 0.00413 -0.00013 -0.00051 0.00115 0.00065 0.00477 D20 3.03650 -0.00304 -0.00401 -0.00128 -0.00532 3.03119 D21 -1.01808 0.00594 -0.01117 0.02222 0.01099 -1.00708 D22 -3.02908 0.00274 0.00312 -0.00339 -0.00030 -3.02937 D23 0.00330 -0.00017 -0.00039 -0.00583 -0.00626 -0.00296 D24 -2.29295 -0.00022 0.00388 -0.01645 -0.01259 -2.30554 D25 1.51207 -0.00032 -0.00423 -0.00117 -0.00539 1.50668 D26 2.42119 0.00124 0.01371 -0.04759 -0.03394 2.38725 D27 -0.05698 0.00114 0.00560 -0.03231 -0.02673 -0.08371 D28 -0.82536 -0.00159 0.01003 -0.04299 -0.03294 -0.85830 D29 2.97966 -0.00169 0.00192 -0.02771 -0.02573 2.95393 D30 2.26487 0.00032 -0.00409 0.02437 0.02031 2.28518 D31 -1.50579 0.00041 0.00368 -0.00023 0.00347 -1.50233 D32 0.81416 0.00146 -0.01019 0.05370 0.04349 0.85765 D33 -2.95650 0.00155 -0.00243 0.02910 0.02664 -2.92985 D34 -2.43322 -0.00141 -0.01377 0.05146 0.03770 -2.39552 D35 0.07930 -0.00132 -0.00601 0.02685 0.02085 0.10016 Item Value Threshold Converged? Maximum Force 0.007344 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.080218 0.001800 NO RMS Displacement 0.025866 0.001200 NO Predicted change in Energy=-5.272510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154452 0.482024 -2.564874 2 1 0 -1.200995 0.995906 -2.610935 3 1 0 -2.947541 0.985257 -3.107717 4 6 0 -2.140082 -0.962682 -2.636766 5 1 0 -2.936422 -1.429915 -3.201656 6 1 0 -1.179444 -1.453840 -2.726731 7 6 0 -3.854119 0.322365 -0.455461 8 1 0 -4.781709 0.873794 -0.313059 9 6 0 -3.843506 -1.036788 -0.506272 10 1 0 -4.763903 -1.610231 -0.410203 11 6 0 -2.654032 1.078807 -0.720588 12 1 0 -1.744670 0.786914 -0.204949 13 1 0 -2.741032 2.149922 -0.844504 14 6 0 -2.634834 -1.751125 -0.829452 15 1 0 -1.727174 -1.486591 -0.298403 16 1 0 -2.704488 -2.805546 -1.055415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084102 0.000000 3 H 1.084856 1.815854 0.000000 4 C 1.446565 2.172239 2.160614 0.000000 5 H 2.161592 3.040603 2.417024 1.082388 0.000000 6 H 2.173570 2.452576 3.036530 1.082662 1.820192 7 C 2.713666 3.484077 2.880238 3.057345 3.384412 8 H 3.482332 4.256367 3.344654 3.968684 4.129909 9 C 3.065539 3.942628 3.414518 2.728763 2.870966 10 H 3.978614 4.932493 4.160807 3.501619 3.341318 11 C 2.001780 2.385708 2.406924 2.846675 3.539651 12 H 2.414565 2.475486 3.148380 3.021783 3.913420 13 H 2.466907 2.612230 2.553668 3.641654 4.290638 14 C 2.868695 3.574319 3.574362 2.032930 2.412775 15 H 3.032309 3.433287 3.935934 2.431649 3.145532 16 H 3.659114 4.373919 4.317546 2.493064 2.559786 6 7 8 9 10 6 H 0.000000 7 C 3.932870 0.000000 8 H 4.921383 1.088474 0.000000 9 C 3.493079 1.360144 2.137260 0.000000 10 H 4.270727 2.136512 2.485988 1.088668 0.000000 11 C 3.551524 1.443158 2.176033 2.436497 3.432028 12 H 3.420504 2.174474 3.040204 2.796747 3.860596 13 H 4.355277 2.174921 2.464812 3.388947 4.291780 14 C 2.409608 2.434314 3.430150 1.440697 2.174523 15 H 2.489550 2.796585 3.860288 2.173567 3.041300 16 H 2.635558 3.386063 4.289928 2.174264 2.467035 11 12 13 14 15 11 C 0.000000 12 H 1.085368 0.000000 13 H 1.081763 1.805425 0.000000 14 C 2.832090 2.761166 3.902521 0.000000 15 H 2.760177 2.275492 3.814494 1.084361 0.000000 16 H 3.899083 3.814487 4.960089 1.080609 1.807720 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 -1.470154 -0.635257 -0.234995 2 1 0 -2.143126 -1.093519 0.480813 3 1 0 -1.464349 -1.124770 -1.203115 4 6 0 -1.383103 0.808669 -0.242143 5 1 0 -1.290347 1.285975 -1.209170 6 1 0 -1.989003 1.354187 0.470213 7 6 0 1.240190 -0.761085 -0.281718 8 1 0 1.860678 -1.369784 -0.936894 9 6 0 1.337060 0.595604 -0.280425 10 1 0 2.035334 1.110060 -0.938412 11 6 0 0.219083 -1.427409 0.490328 12 1 0 0.098609 -1.139573 1.529876 13 1 0 0.062176 -2.485150 0.326691 14 6 0 0.420143 1.397534 0.488848 15 1 0 0.254166 1.130594 1.526650 16 1 0 0.396552 2.463639 0.313979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982610 3.8610664 2.4335144 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 143.4323520509 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000556 -0.002171 -0.005232 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100875139134 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0048 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 -0.013804936 0.016755265 0.055208222 2 1 -0.000328239 -0.000034914 -0.000585628 3 1 0.000366503 0.000980436 0.000730000 4 6 -0.013768218 -0.021575592 0.054105613 5 1 0.000402460 -0.001361667 -0.000418879 6 1 -0.000574988 -0.000240133 -0.000384864 7 6 0.001942308 0.000002557 -0.000139152 8 1 0.000017653 -0.000246607 0.000113407 9 6 0.001427957 0.000541112 -0.001066236 10 1 -0.000012701 0.000161878 0.000251548 11 6 0.012075012 -0.018424277 -0.054112401 12 1 0.000069542 -0.000453684 -0.001124216 13 1 -0.000264586 0.000047457 0.000098471 14 6 0.012299233 0.023563599 -0.051444674 15 1 0.000216022 0.000384157 -0.001198694 16 1 -0.000063023 -0.000099584 -0.000032516 ------------------------------------------------------------------- Cartesian Forces: Max 0.055208222 RMS 0.017007147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050707239 RMS 0.008778050 Search for a local minimum. Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.44D-04 DEPred=-5.27D-04 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.4277D+00 5.4449D-01 Trust test= 6.52D-01 RLast= 1.81D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.00789 0.01182 0.01770 0.01961 Eigenvalues --- 0.02151 0.02400 0.02463 0.03142 0.03300 Eigenvalues --- 0.03540 0.04017 0.04237 0.05670 0.07538 Eigenvalues --- 0.07922 0.08133 0.08364 0.08808 0.09073 Eigenvalues --- 0.11211 0.11319 0.11404 0.11779 0.12534 Eigenvalues --- 0.14674 0.22102 0.24983 0.26902 0.27156 Eigenvalues --- 0.27267 0.27419 0.27753 0.28077 0.28207 Eigenvalues --- 0.28266 0.39347 0.66325 0.72323 0.77677 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42837042D-04 EMin= 6.51715129D-03 Quartic linear search produced a step of -0.24624. Iteration 1 RMS(Cart)= 0.01000415 RMS(Int)= 0.00010466 Iteration 2 RMS(Cart)= 0.00008814 RMS(Int)= 0.00004597 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004597 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04866 -0.00028 0.00008 -0.00044 -0.00036 2.04829 R2 2.05008 0.00346 -0.00095 -0.00083 -0.00174 2.04834 R3 2.73361 0.00307 0.00062 -0.00163 -0.00097 2.73264 R4 3.78282 -0.05064 0.00000 0.00000 0.00000 3.78282 R5 5.44286 -0.00847 -0.01604 0.01513 -0.00096 5.44190 R6 2.04542 0.00355 -0.00013 0.00156 0.00144 2.04686 R7 2.04593 -0.00037 0.00015 -0.00019 -0.00004 2.04589 R8 3.84168 -0.05071 0.00000 0.00000 0.00000 3.84168 R9 5.42534 -0.00817 -0.02005 0.01606 -0.00399 5.42135 R10 2.05692 -0.00013 -0.00021 0.00006 -0.00015 2.05677 R11 2.57030 -0.00444 -0.00300 0.00532 0.00228 2.57258 R12 2.72717 -0.00103 -0.00019 -0.00478 -0.00496 2.72222 R13 2.05728 -0.00005 -0.00013 0.00046 0.00034 2.05762 R14 2.72252 -0.00028 0.00000 -0.00462 -0.00462 2.71791 R15 2.05105 -0.00035 -0.00128 0.00129 0.00001 2.05106 R16 2.04424 0.00006 0.00041 0.00063 0.00104 2.04528 R17 2.04915 -0.00031 -0.00124 0.00085 -0.00039 2.04876 R18 2.04205 0.00011 0.00040 0.00099 0.00140 2.04345 A1 1.98429 -0.00067 -0.00462 0.00135 -0.00334 1.98095 A2 2.05168 -0.00161 -0.00276 0.00252 -0.00033 2.05134 A3 2.03272 0.00115 0.00623 0.00220 0.00850 2.04122 A4 1.22661 -0.01156 0.00739 -0.00217 0.00531 1.23192 A5 2.03727 0.00154 0.00559 0.00563 0.01129 2.04857 A6 2.05558 -0.00140 -0.00202 0.00280 0.00070 2.05628 A7 1.99721 -0.00120 -0.00604 -0.00430 -0.01036 1.98685 A8 1.24862 -0.01193 0.00651 -0.00703 -0.00044 1.24818 A9 1.84638 0.00237 -0.00294 0.01417 0.01122 1.85760 A10 1.76515 0.00171 0.00355 -0.00176 0.00181 1.76695 A11 0.98657 -0.00807 -0.00145 -0.00828 -0.00979 0.97679 A12 2.11504 0.00086 0.00049 -0.00227 -0.00183 2.11321 A13 2.05686 0.00216 0.00097 0.00193 0.00294 2.05980 A14 2.10647 -0.00332 -0.00149 0.00076 -0.00073 2.10574 A15 1.74606 0.00178 0.00236 0.00211 0.00444 1.75050 A16 1.85234 0.00222 -0.00387 0.01279 0.00894 1.86128 A17 0.99612 -0.00775 0.00229 -0.00275 -0.00049 0.99563 A18 2.11351 0.00087 0.00069 -0.00354 -0.00292 2.11059 A19 2.10644 -0.00347 -0.00128 0.00401 0.00275 2.10919 A20 2.05771 0.00230 0.00072 0.00081 0.00150 2.05921 A21 2.05836 0.00059 0.00436 0.00240 0.00675 2.06511 A22 2.06368 -0.00042 -0.00192 0.00069 -0.00124 2.06243 A23 1.96936 0.00017 -0.00104 0.00164 0.00058 1.96993 A24 2.06170 0.00084 0.00515 0.00741 0.01249 2.07419 A25 2.06763 -0.00022 -0.00085 0.00197 0.00106 2.06869 A26 1.97621 -0.00013 -0.00146 -0.00011 -0.00164 1.97457 D1 -2.27887 0.00181 -0.01011 0.01066 0.00062 -2.27825 D2 1.53450 0.00398 -0.00732 0.00154 -0.00564 1.52886 D3 -2.47321 0.00206 0.00495 -0.00553 -0.00056 -2.47377 D4 0.00613 0.00003 -0.00100 -0.00094 -0.00195 0.00419 D5 -0.02980 0.00023 0.00152 0.00350 0.00498 -0.02482 D6 2.44954 -0.00180 -0.00443 0.00808 0.00360 2.45314 D7 2.92341 -0.00248 0.00714 0.00386 0.01091 2.93432 D8 -1.14039 0.00045 0.00811 0.00693 0.01500 -1.12539 D9 0.94653 -0.00346 0.00421 0.01022 0.01441 0.96094 D10 -1.51866 -0.00425 0.00295 -0.00500 -0.00223 -1.52089 D11 2.26337 -0.00216 0.00738 -0.01193 -0.00464 2.25874 D12 1.14017 -0.00027 -0.00350 -0.00081 -0.00429 1.13587 D13 -2.93220 0.00257 -0.00326 0.00181 -0.00141 -2.93362 D14 -0.95752 0.00373 -0.00011 -0.00476 -0.00483 -0.96235 D15 -0.00301 -0.00024 -0.00219 -0.00349 -0.00568 -0.00869 D16 -2.02530 -0.00482 0.00059 -0.01955 -0.01894 -2.04423 D17 1.00112 -0.00771 0.00206 -0.00615 -0.00408 0.99704 D18 2.02706 0.00455 -0.00294 0.01209 0.00913 2.03619 D19 0.00477 -0.00003 -0.00016 -0.00397 -0.00413 0.00064 D20 3.03119 -0.00292 0.00131 0.00943 0.01073 3.04191 D21 -1.00708 0.00775 -0.00271 0.00735 0.00464 -1.00245 D22 -3.02937 0.00317 0.00007 -0.00871 -0.00862 -3.03799 D23 -0.00296 0.00028 0.00154 0.00469 0.00624 0.00328 D24 -2.30554 0.00006 0.00310 0.01497 0.01808 -2.28746 D25 1.50668 -0.00053 0.00133 0.00711 0.00844 1.51512 D26 2.38725 0.00254 0.00836 0.00201 0.01037 2.39762 D27 -0.08371 0.00195 0.00658 -0.00585 0.00073 -0.08298 D28 -0.85830 -0.00062 0.00811 0.00634 0.01445 -0.84385 D29 2.95393 -0.00121 0.00634 -0.00151 0.00481 2.95874 D30 2.28518 0.00001 -0.00500 -0.01901 -0.02403 2.26115 D31 -1.50233 0.00076 -0.00085 -0.00413 -0.00497 -1.50730 D32 0.85765 0.00036 -0.01071 -0.01704 -0.02777 0.82988 D33 -2.92985 0.00111 -0.00656 -0.00216 -0.00872 -2.93857 D34 -2.39552 -0.00251 -0.00928 -0.00435 -0.01363 -2.40916 D35 0.10016 -0.00177 -0.00513 0.01053 0.00542 0.10558 Item Value Threshold Converged? Maximum Force 0.003025 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.042170 0.001800 NO RMS Displacement 0.010018 0.001200 NO Predicted change in Energy=-1.164081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146711 0.481601 -2.562212 2 1 0 -1.190169 0.989545 -2.605595 3 1 0 -2.934752 0.997470 -3.098665 4 6 0 -2.140618 -0.962576 -2.635579 5 1 0 -2.934609 -1.435923 -3.200149 6 1 0 -1.183157 -1.459810 -2.725762 7 6 0 -3.858522 0.323203 -0.455775 8 1 0 -4.787205 0.870472 -0.305272 9 6 0 -3.845140 -1.037039 -0.509025 10 1 0 -4.764722 -1.610324 -0.402729 11 6 0 -2.662556 1.080410 -0.723067 12 1 0 -1.744478 0.785932 -0.224613 13 1 0 -2.752210 2.152605 -0.840385 14 6 0 -2.638109 -1.750721 -0.828888 15 1 0 -1.719719 -1.479212 -0.320718 16 1 0 -2.705726 -2.807362 -1.048547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083911 0.000000 3 H 1.083933 1.812940 0.000000 4 C 1.446052 2.171412 2.164919 0.000000 5 H 2.169019 3.046221 2.435508 1.083152 0.000000 6 H 2.173536 2.452311 3.040619 1.082639 1.814717 7 C 2.718909 3.490823 2.879731 3.058753 3.388175 8 H 3.495313 4.271339 3.354214 3.974270 4.139068 9 C 3.067002 3.943541 3.416762 2.726384 2.868854 10 H 3.986665 4.938559 4.173421 3.505869 3.347430 11 C 2.001781 2.391672 2.392579 2.846738 3.541452 12 H 2.391397 2.453119 3.117960 3.004491 3.899598 13 H 2.474586 2.628430 2.543125 3.647070 4.298755 14 C 2.868649 3.572433 3.576652 2.032930 2.410371 15 H 3.008555 3.405267 3.915002 2.408869 3.125533 16 H 3.663463 4.374679 4.328069 2.498251 2.561762 6 7 8 9 10 6 H 0.000000 7 C 3.935677 0.000000 8 H 4.927286 1.088396 0.000000 9 C 3.489815 1.361350 2.137195 0.000000 10 H 4.271620 2.136010 2.482811 1.088846 0.000000 11 C 3.556983 1.440535 2.175490 2.434729 3.429542 12 H 3.407959 2.176404 3.044970 2.795870 3.859487 13 H 4.366477 2.172226 2.464025 3.387938 4.289683 14 C 2.408245 2.435115 3.429788 1.438255 2.173432 15 H 2.464246 2.800253 3.864030 2.179080 3.048928 16 H 2.635747 3.388327 4.290860 2.173337 2.467680 11 12 13 14 15 11 C 0.000000 12 H 1.085376 0.000000 13 H 1.082314 1.806238 0.000000 14 C 2.833214 2.756508 3.905011 0.000000 15 H 2.757261 2.267317 3.811323 1.084156 0.000000 16 H 3.901612 3.809807 4.964551 1.081347 1.807188 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 -1.468004 -0.644491 -0.232309 2 1 0 -2.140252 -1.100965 0.485031 3 1 0 -1.453953 -1.147532 -1.192341 4 6 0 -1.386783 0.799198 -0.247563 5 1 0 -1.293553 1.282606 -1.212364 6 1 0 -1.997119 1.347029 0.459174 7 6 0 1.248324 -0.753617 -0.278348 8 1 0 1.883224 -1.355202 -0.926117 9 6 0 1.332527 0.605125 -0.276925 10 1 0 2.037710 1.122797 -0.925244 11 6 0 0.229087 -1.427041 0.485063 12 1 0 0.083514 -1.134794 1.520168 13 1 0 0.086735 -2.487714 0.323468 14 6 0 0.410357 1.400366 0.488433 15 1 0 0.216399 1.128626 1.519904 16 1 0 0.384249 2.467912 0.318211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4030361 3.8625842 2.4304880 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 143.4524650369 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000156 0.001414 -0.003355 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100769694526 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 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 -0.015078150 0.015984557 0.053706501 2 1 -0.000228562 -0.000024199 -0.000207836 3 1 0.000057306 0.000458469 -0.000256490 4 6 -0.013957667 -0.021400495 0.052137879 5 1 0.000267959 -0.000200929 -0.000239813 6 1 -0.000217483 -0.000018353 -0.000229912 7 6 0.001658993 -0.001253730 -0.000005263 8 1 0.000014958 -0.000112355 -0.000182668 9 6 0.001087006 0.001077402 0.000681631 10 1 -0.000003692 0.000062826 -0.000224664 11 6 0.014027686 -0.017588556 -0.053225842 12 1 -0.000316691 -0.000255214 0.000113679 13 1 -0.000032157 -0.000213794 -0.000201414 14 6 0.013251574 0.022900885 -0.052005454 15 1 -0.000421144 0.000344995 0.000173088 16 1 -0.000109936 0.000238489 -0.000033423 ------------------------------------------------------------------- Cartesian Forces: Max 0.053706501 RMS 0.016764724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049397991 RMS 0.008530184 Search for a local minimum. Step number 10 out of a maximum of 89 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 8 9 10 DE= -1.05D-04 DEPred=-1.16D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 2.4277D+00 2.0880D-01 Trust test= 9.06D-01 RLast= 6.96D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00655 0.00768 0.01198 0.01845 0.02011 Eigenvalues --- 0.02120 0.02464 0.02522 0.03166 0.03316 Eigenvalues --- 0.03565 0.03936 0.04352 0.05769 0.07572 Eigenvalues --- 0.07838 0.07932 0.08341 0.08860 0.09160 Eigenvalues --- 0.10979 0.11223 0.11418 0.11779 0.13091 Eigenvalues --- 0.15260 0.22201 0.24879 0.26962 0.27155 Eigenvalues --- 0.27249 0.27419 0.27795 0.28090 0.28230 Eigenvalues --- 0.28446 0.40106 0.66561 0.71545 0.73789 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.01049125D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93300 0.06700 Iteration 1 RMS(Cart)= 0.00508039 RMS(Int)= 0.00001630 Iteration 2 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04829 -0.00020 0.00002 -0.00035 -0.00033 2.04796 R2 2.04834 0.00264 0.00012 0.00163 0.00175 2.05008 R3 2.73264 0.00187 0.00006 -0.00107 -0.00100 2.73164 R4 3.78282 -0.04921 0.00000 0.00000 0.00000 3.78282 R5 5.44190 -0.00811 0.00006 0.00696 0.00703 5.44893 R6 2.04686 0.00232 -0.00010 -0.00121 -0.00131 2.04555 R7 2.04589 -0.00016 0.00000 -0.00056 -0.00056 2.04533 R8 3.84168 -0.04940 0.00000 0.00000 0.00000 3.84168 R9 5.42135 -0.00790 0.00027 0.01748 0.01775 5.43909 R10 2.05677 -0.00009 0.00001 0.00066 0.00067 2.05744 R11 2.57258 -0.00489 -0.00015 -0.00275 -0.00291 2.56967 R12 2.72222 0.00058 0.00033 -0.00254 -0.00221 2.72001 R13 2.05762 -0.00005 -0.00002 0.00008 0.00006 2.05768 R14 2.71791 0.00015 0.00031 -0.00281 -0.00250 2.71540 R15 2.05106 -0.00015 0.00000 0.00012 0.00012 2.05119 R16 2.04528 -0.00019 -0.00007 -0.00075 -0.00082 2.04446 R17 2.04876 -0.00019 0.00003 0.00017 0.00020 2.04896 R18 2.04345 -0.00022 -0.00009 -0.00063 -0.00072 2.04273 A1 1.98095 -0.00047 0.00022 -0.00644 -0.00621 1.97474 A2 2.05134 -0.00180 0.00002 -0.00085 -0.00083 2.05052 A3 2.04122 0.00103 -0.00057 0.00539 0.00482 2.04603 A4 1.23192 -0.01223 -0.00036 -0.00365 -0.00398 1.22795 A5 2.04857 0.00081 -0.00076 0.00407 0.00332 2.05188 A6 2.05628 -0.00158 -0.00005 0.00128 0.00123 2.05751 A7 1.98685 -0.00041 0.00069 -0.00590 -0.00520 1.98165 A8 1.24818 -0.01217 0.00003 -0.00222 -0.00219 1.24599 A9 1.85760 0.00165 -0.00075 -0.00116 -0.00191 1.85569 A10 1.76695 0.00147 -0.00012 0.00174 0.00161 1.76856 A11 0.97679 -0.00679 0.00066 -0.00029 0.00037 0.97716 A12 2.11321 0.00078 0.00012 -0.00249 -0.00236 2.11086 A13 2.05980 0.00232 -0.00020 -0.00056 -0.00076 2.05905 A14 2.10574 -0.00336 0.00005 0.00294 0.00299 2.10873 A15 1.75050 0.00141 -0.00030 0.00106 0.00075 1.75125 A16 1.86128 0.00174 -0.00060 0.00293 0.00234 1.86362 A17 0.99563 -0.00698 0.00003 -0.00853 -0.00850 0.98714 A18 2.11059 0.00102 0.00020 0.00012 0.00032 2.11090 A19 2.10919 -0.00375 -0.00018 -0.00179 -0.00198 2.10721 A20 2.05921 0.00247 -0.00010 0.00128 0.00118 2.06039 A21 2.06511 -0.00057 -0.00045 -0.00480 -0.00525 2.05986 A22 2.06243 0.00021 0.00008 0.00106 0.00114 2.06357 A23 1.96993 0.00030 -0.00004 0.00376 0.00372 1.97366 A24 2.07419 -0.00073 -0.00084 -0.00522 -0.00605 2.06814 A25 2.06869 0.00014 -0.00007 0.00022 0.00015 2.06884 A26 1.97457 0.00045 0.00011 0.00341 0.00352 1.97809 D1 -2.27825 0.00232 -0.00004 0.00129 0.00125 -2.27700 D2 1.52886 0.00476 0.00038 0.00436 0.00475 1.53360 D3 -2.47377 0.00192 0.00004 0.00547 0.00551 -2.46826 D4 0.00419 -0.00002 0.00013 0.00243 0.00256 0.00675 D5 -0.02482 -0.00004 -0.00033 0.00026 -0.00008 -0.02490 D6 2.45314 -0.00198 -0.00024 -0.00278 -0.00302 2.45011 D7 2.93432 -0.00260 -0.00073 0.00083 0.00010 2.93442 D8 -1.12539 -0.00014 -0.00101 -0.00167 -0.00267 -1.12805 D9 0.96094 -0.00417 -0.00097 0.00081 -0.00016 0.96078 D10 -1.52089 -0.00462 0.00015 0.00156 0.00170 -1.51919 D11 2.25874 -0.00229 0.00031 0.00201 0.00231 2.26105 D12 1.13587 -0.00007 0.00029 -0.01062 -0.01033 1.12555 D13 -2.93362 0.00259 0.00009 -0.00862 -0.00852 -2.94214 D14 -0.96235 0.00419 0.00032 -0.00921 -0.00889 -0.97124 D15 -0.00869 0.00010 0.00038 0.00651 0.00690 -0.00179 D16 -2.04423 -0.00369 0.00127 0.00192 0.00319 -2.04104 D17 0.99704 -0.00666 0.00027 -0.00260 -0.00232 0.99472 D18 2.03619 0.00379 -0.00061 0.00506 0.00445 2.04064 D19 0.00064 0.00000 0.00028 0.00046 0.00074 0.00139 D20 3.04191 -0.00297 -0.00072 -0.00406 -0.00477 3.03714 D21 -1.00245 0.00671 -0.00031 0.00628 0.00597 -0.99647 D22 -3.03799 0.00292 0.00058 0.00169 0.00227 -3.03572 D23 0.00328 -0.00006 -0.00042 -0.00283 -0.00325 0.00003 D24 -2.28746 -0.00099 -0.00121 -0.00100 -0.00221 -2.28968 D25 1.51512 -0.00102 -0.00057 -0.00242 -0.00298 1.51214 D26 2.39762 0.00187 -0.00069 0.00030 -0.00040 2.39722 D27 -0.08298 0.00184 -0.00005 -0.00112 -0.00116 -0.08414 D28 -0.84385 -0.00104 -0.00097 -0.00101 -0.00198 -0.84583 D29 2.95874 -0.00107 -0.00032 -0.00243 -0.00275 2.95599 D30 2.26115 0.00096 0.00161 0.00005 0.00166 2.26281 D31 -1.50730 0.00088 0.00033 -0.00143 -0.00110 -1.50840 D32 0.82988 0.00109 0.00186 0.00319 0.00505 0.83493 D33 -2.93857 0.00101 0.00058 0.00171 0.00229 -2.93628 D34 -2.40916 -0.00186 0.00091 -0.00126 -0.00035 -2.40951 D35 0.10558 -0.00194 -0.00036 -0.00274 -0.00311 0.10247 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.020559 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-2.410962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149836 0.481330 -2.563320 2 1 0 -1.195919 0.993600 -2.609233 3 1 0 -2.937496 0.997740 -3.101677 4 6 0 -2.135998 -0.962320 -2.635558 5 1 0 -2.923730 -1.443113 -3.201277 6 1 0 -1.176727 -1.455541 -2.724984 7 6 0 -3.855513 0.322402 -0.453009 8 1 0 -4.784156 0.870313 -0.302051 9 6 0 -3.845960 -1.036367 -0.505291 10 1 0 -4.766999 -1.607305 -0.398655 11 6 0 -2.661228 1.079213 -0.722630 12 1 0 -1.745166 0.781795 -0.222074 13 1 0 -2.750449 2.150730 -0.842439 14 6 0 -2.642274 -1.750281 -0.831229 15 1 0 -1.725050 -1.477822 -0.321238 16 1 0 -2.711902 -2.806103 -1.052317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083736 0.000000 3 H 1.084858 1.809864 0.000000 4 C 1.445523 2.170268 2.168295 0.000000 5 H 2.170112 3.045228 2.442923 1.082461 0.000000 6 H 2.173603 2.451950 3.043156 1.082342 1.810809 7 C 2.718088 3.489018 2.883449 3.061170 3.396798 8 H 3.493464 4.267756 3.356233 3.977002 4.149535 9 C 3.068506 3.945891 3.421128 2.732671 2.878244 10 H 3.987194 4.940038 4.176083 3.513106 3.358466 11 C 2.001780 2.390341 2.396420 2.846580 3.546086 12 H 2.394883 2.458671 3.124163 3.003263 3.900625 13 H 2.471652 2.622419 2.543331 3.644710 4.302308 14 C 2.867529 3.575209 3.576830 2.032929 2.406387 15 H 3.007600 3.409227 3.915262 2.406387 3.119722 16 H 3.661457 4.377206 4.326661 2.497570 2.553555 6 7 8 9 10 6 H 0.000000 7 C 3.936858 0.000000 8 H 4.928870 1.088749 0.000000 9 C 3.496792 1.359808 2.134701 0.000000 10 H 4.280759 2.134837 2.479560 1.088877 0.000000 11 C 3.555017 1.439366 2.174247 2.434442 3.428792 12 H 3.404902 2.172080 3.041330 2.792716 3.856222 13 H 4.361854 2.171544 2.463219 3.386946 4.287918 14 C 2.412677 2.431257 3.425668 1.436930 2.173021 15 H 2.465594 2.792319 3.856454 2.174171 3.045688 16 H 2.641703 3.384458 4.286394 2.171932 2.467350 11 12 13 14 15 11 C 0.000000 12 H 1.085441 0.000000 13 H 1.081879 1.808157 0.000000 14 C 2.831641 2.754501 3.902526 0.000000 15 H 2.752449 2.261881 3.806506 1.084262 0.000000 16 H 3.899608 3.807478 4.961424 1.080966 1.809055 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 -1.466874 -0.645288 -0.235025 2 1 0 -2.138942 -1.107077 0.478810 3 1 0 -1.455034 -1.147882 -1.196366 4 6 0 -1.390715 0.798209 -0.242376 5 1 0 -1.302707 1.290280 -1.202502 6 1 0 -2.001783 1.341006 0.467154 7 6 0 1.248814 -0.751792 -0.276261 8 1 0 1.883895 -1.353027 -0.924768 9 6 0 1.334927 0.605287 -0.276241 10 1 0 2.040081 1.121609 -0.925720 11 6 0 0.230006 -1.426115 0.484721 12 1 0 0.088268 -1.132183 1.519949 13 1 0 0.086192 -2.485851 0.321195 14 6 0 0.410118 1.399792 0.484192 15 1 0 0.219307 1.125895 1.515791 16 1 0 0.383068 2.466675 0.312391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117229 3.8590875 2.4289461 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 143.4691122327 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000205 -0.000254 -0.000371 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100751003815 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0048 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 -0.014802385 0.016579151 0.053423058 2 1 0.000079066 -0.000003325 -0.000101390 3 1 0.000054131 -0.000172840 0.000205880 4 6 -0.014715717 -0.021569539 0.052040833 5 1 -0.000194270 -0.000042173 -0.000542352 6 1 0.000035718 0.000016060 0.000140551 7 6 -0.000001839 0.000436616 0.000197535 8 1 -0.000011104 0.000024654 -0.000067346 9 6 0.000214501 -0.000034911 -0.000072482 10 1 -0.000026749 -0.000019867 -0.000076928 11 6 0.014556151 -0.017554752 -0.053461488 12 1 0.000039370 0.000043582 -0.000156043 13 1 0.000037161 -0.000004692 -0.000019246 14 6 0.014717398 0.022284038 -0.051557116 15 1 -0.000040425 -0.000036677 0.000111047 16 1 0.000058993 0.000054674 -0.000064514 ------------------------------------------------------------------- Cartesian Forces: Max 0.053461488 RMS 0.016763267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049386617 RMS 0.008529291 Search for a local minimum. Step number 11 out of a maximum of 89 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 8 9 10 11 DE= -1.87D-05 DEPred=-2.41D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 2.4277D+00 1.0751D-01 Trust test= 7.75D-01 RLast= 3.58D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00653 0.00761 0.01326 0.01650 0.02063 Eigenvalues --- 0.02288 0.02495 0.02583 0.03174 0.03318 Eigenvalues --- 0.03559 0.04112 0.04430 0.05842 0.07541 Eigenvalues --- 0.07713 0.08074 0.08609 0.08854 0.09187 Eigenvalues --- 0.10888 0.11218 0.11442 0.11881 0.13088 Eigenvalues --- 0.14834 0.22387 0.24894 0.26951 0.27151 Eigenvalues --- 0.27218 0.27424 0.27851 0.28094 0.28227 Eigenvalues --- 0.28482 0.39615 0.60620 0.73221 0.76906 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.86221037D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84288 0.19379 -0.03667 Iteration 1 RMS(Cart)= 0.00412657 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04796 0.00007 0.00004 -0.00012 -0.00008 2.04789 R2 2.05008 0.00242 -0.00034 -0.00081 -0.00115 2.04893 R3 2.73164 0.00212 0.00012 -0.00192 -0.00180 2.72984 R4 3.78282 -0.04939 0.00000 0.00000 0.00000 3.78282 R5 5.44893 -0.00827 -0.00114 0.00855 0.00741 5.45634 R6 2.04555 0.00263 0.00026 0.00177 0.00203 2.04758 R7 2.04533 0.00001 0.00009 0.00001 0.00009 2.04542 R8 3.84168 -0.04928 0.00000 0.00000 0.00000 3.84168 R9 5.43909 -0.00813 -0.00293 0.00753 0.00460 5.44370 R10 2.05744 0.00001 -0.00011 0.00004 -0.00007 2.05737 R11 2.56967 -0.00277 0.00054 -0.00021 0.00033 2.56999 R12 2.72001 0.00176 0.00017 -0.00182 -0.00165 2.71835 R13 2.05768 0.00003 0.00000 0.00049 0.00049 2.05817 R14 2.71540 0.00224 0.00022 -0.00123 -0.00101 2.71439 R15 2.05119 -0.00005 -0.00002 0.00001 -0.00001 2.05118 R16 2.04446 -0.00001 0.00017 -0.00016 0.00000 2.04446 R17 2.04896 0.00001 -0.00005 0.00016 0.00012 2.04908 R18 2.04273 -0.00004 0.00016 -0.00081 -0.00065 2.04208 A1 1.97474 -0.00006 0.00085 -0.00124 -0.00039 1.97435 A2 2.05052 -0.00181 0.00012 0.00014 0.00026 2.05078 A3 2.04603 0.00061 -0.00045 0.00054 0.00009 2.04613 A4 1.22795 -0.01218 0.00082 -0.00128 -0.00046 1.22749 A5 2.05188 0.00083 -0.00011 0.00085 0.00074 2.05262 A6 2.05751 -0.00190 -0.00017 0.00033 0.00017 2.05767 A7 1.98165 -0.00015 0.00044 -0.00334 -0.00290 1.97874 A8 1.24599 -0.01243 0.00033 -0.00622 -0.00587 1.24012 A9 1.85569 0.00185 0.00071 0.00200 0.00271 1.85840 A10 1.76856 0.00117 -0.00019 -0.00159 -0.00178 1.76678 A11 0.97716 -0.00678 -0.00042 -0.00426 -0.00467 0.97249 A12 2.11086 0.00097 0.00030 -0.00037 -0.00007 2.11079 A13 2.05905 0.00227 0.00023 0.00046 0.00069 2.05973 A14 2.10873 -0.00351 -0.00050 -0.00050 -0.00101 2.10772 A15 1.75125 0.00125 0.00005 0.00124 0.00128 1.75253 A16 1.86362 0.00169 -0.00004 -0.00441 -0.00445 1.85917 A17 0.98714 -0.00651 0.00132 0.00246 0.00378 0.99092 A18 2.11090 0.00086 -0.00016 -0.00120 -0.00136 2.10954 A19 2.10721 -0.00344 0.00041 0.00188 0.00229 2.10950 A20 2.06039 0.00232 -0.00013 -0.00084 -0.00097 2.05942 A21 2.05986 0.00018 0.00107 -0.00029 0.00078 2.06064 A22 2.06357 0.00000 -0.00022 0.00086 0.00063 2.06420 A23 1.97366 -0.00009 -0.00056 0.00073 0.00017 1.97382 A24 2.06814 -0.00012 0.00141 -0.00468 -0.00327 2.06487 A25 2.06884 0.00012 0.00001 0.00161 0.00163 2.07047 A26 1.97809 -0.00002 -0.00061 0.00244 0.00183 1.97992 D1 -2.27700 0.00247 -0.00017 -0.00165 -0.00183 -2.27883 D2 1.53360 0.00489 -0.00095 -0.00092 -0.00188 1.53172 D3 -2.46826 0.00195 -0.00089 0.00684 0.00595 -2.46231 D4 0.00675 0.00005 -0.00047 0.00231 0.00183 0.00858 D5 -0.02490 0.00015 0.00020 0.00556 0.00576 -0.01914 D6 2.45011 -0.00175 0.00061 0.00103 0.00164 2.45175 D7 2.93442 -0.00266 0.00038 0.00405 0.00444 2.93886 D8 -1.12805 -0.00007 0.00097 0.00375 0.00472 -1.12334 D9 0.96078 -0.00407 0.00055 0.00484 0.00541 0.96619 D10 -1.51919 -0.00513 -0.00035 -0.00555 -0.00590 -1.52509 D11 2.26105 -0.00264 -0.00053 -0.00248 -0.00302 2.25803 D12 1.12555 0.00027 0.00146 0.00257 0.00403 1.12958 D13 -2.94214 0.00266 0.00129 -0.00017 0.00112 -2.94102 D14 -0.97124 0.00413 0.00122 0.00154 0.00275 -0.96849 D15 -0.00179 -0.00021 -0.00129 -0.00297 -0.00426 -0.00605 D16 -2.04104 -0.00376 -0.00120 0.00230 0.00111 -2.03993 D17 0.99472 -0.00656 0.00022 0.00034 0.00056 0.99528 D18 2.04064 0.00358 -0.00036 -0.00184 -0.00221 2.03843 D19 0.00139 0.00003 -0.00027 0.00343 0.00316 0.00455 D20 3.03714 -0.00276 0.00114 0.00147 0.00262 3.03976 D21 -0.99647 0.00654 -0.00077 0.00288 0.00210 -0.99437 D22 -3.03572 0.00300 -0.00067 0.00815 0.00747 -3.02825 D23 0.00003 0.00020 0.00074 0.00619 0.00693 0.00696 D24 -2.28968 -0.00065 0.00101 0.00219 0.00321 -2.28647 D25 1.51214 -0.00075 0.00078 -0.00010 0.00068 1.51282 D26 2.39722 0.00191 0.00044 0.00206 0.00250 2.39972 D27 -0.08414 0.00181 0.00021 -0.00023 -0.00002 -0.08417 D28 -0.84583 -0.00103 0.00084 -0.00256 -0.00172 -0.84755 D29 2.95599 -0.00113 0.00061 -0.00486 -0.00425 2.95174 D30 2.26281 0.00085 -0.00114 0.00409 0.00295 2.26576 D31 -1.50840 0.00083 -0.00001 0.00391 0.00390 -1.50450 D32 0.83493 0.00107 -0.00181 0.00208 0.00026 0.83520 D33 -2.93628 0.00104 -0.00068 0.00189 0.00121 -2.93507 D34 -2.40951 -0.00172 -0.00045 0.00015 -0.00030 -2.40980 D35 0.10247 -0.00175 0.00069 -0.00004 0.00065 0.10312 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.011417 0.001800 NO RMS Displacement 0.004130 0.001200 NO Predicted change in Energy=-9.173765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147520 0.480922 -2.562570 2 1 0 -1.191590 0.989353 -2.608296 3 1 0 -2.932405 1.000736 -3.100478 4 6 0 -2.139873 -0.961791 -2.635382 5 1 0 -2.926925 -1.439896 -3.206353 6 1 0 -1.182651 -1.459347 -2.723335 7 6 0 -3.855558 0.322180 -0.450145 8 1 0 -4.785101 0.868085 -0.297714 9 6 0 -3.843690 -1.036628 -0.505385 10 1 0 -4.765104 -1.608139 -0.402448 11 6 0 -2.663951 1.080128 -0.723719 12 1 0 -1.745248 0.784241 -0.227126 13 1 0 -2.754626 2.151341 -0.845166 14 6 0 -2.640163 -1.750474 -0.829698 15 1 0 -1.725668 -1.477076 -0.315196 16 1 0 -2.708330 -2.805367 -1.053968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083695 0.000000 3 H 1.084249 1.809091 0.000000 4 C 1.444569 2.169547 2.167010 0.000000 5 H 2.170592 3.044718 2.442933 1.083533 0.000000 6 H 2.172892 2.451416 3.042348 1.082391 1.810021 7 C 2.721201 3.492773 2.887372 3.060624 3.400581 8 H 3.498043 4.273970 3.362375 3.976226 4.152081 9 C 3.067892 3.944676 3.422836 2.728641 2.880679 10 H 3.985228 4.937887 4.176646 3.506508 3.356947 11 C 2.001780 2.393265 2.393189 2.845795 3.547273 12 H 2.389168 2.453279 3.116466 3.000675 3.901146 13 H 2.471509 2.627152 2.538096 3.643403 4.301380 14 C 2.867869 3.573293 3.579246 2.032930 2.413955 15 H 3.010383 3.409812 3.918362 2.412540 3.131005 16 H 3.659247 4.372223 4.327220 2.494552 2.558331 6 7 8 9 10 6 H 0.000000 7 C 3.935183 0.000000 8 H 4.927294 1.088714 0.000000 9 C 3.489860 1.359982 2.134787 0.000000 10 H 4.271139 2.134403 2.478518 1.089139 0.000000 11 C 3.555510 1.438491 2.173872 2.433128 3.427074 12 H 3.403125 2.171784 3.041828 2.792213 3.856650 13 H 4.362991 2.171158 2.463591 3.385951 4.286223 14 C 2.407272 2.432517 3.426459 1.436395 2.172136 15 H 2.468667 2.791409 3.854896 2.171678 3.043511 16 H 2.631778 3.385600 4.287091 2.172193 2.467418 11 12 13 14 15 11 C 0.000000 12 H 1.085435 0.000000 13 H 1.081882 1.808253 0.000000 14 C 2.832686 2.754768 3.903525 0.000000 15 H 2.754371 2.263116 3.808548 1.084325 0.000000 16 H 3.899758 3.807425 4.961321 1.080622 1.809909 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 -1.467447 -0.646575 -0.231561 2 1 0 -2.139126 -1.104935 0.484783 3 1 0 -1.457467 -1.152880 -1.190285 4 6 0 -1.389716 0.795840 -0.244857 5 1 0 -1.307838 1.285402 -1.208012 6 1 0 -1.998021 1.342331 0.464286 7 6 0 1.251417 -0.750412 -0.275473 8 1 0 1.888582 -1.349367 -0.923988 9 6 0 1.332215 0.607168 -0.276113 10 1 0 2.033637 1.124898 -0.928943 11 6 0 0.232436 -1.426494 0.482053 12 1 0 0.086305 -1.133329 1.516882 13 1 0 0.089365 -2.486090 0.316962 14 6 0 0.408449 1.400715 0.485576 15 1 0 0.223896 1.125601 1.518056 16 1 0 0.376540 2.466910 0.312503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4118538 3.8607062 2.4290578 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 143.4780434892 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000212 -0.000620 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100751379765 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0048 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 -0.015206069 0.016937649 0.053193224 2 1 0.000078176 0.000050089 0.000103007 3 1 -0.000164575 0.000001943 -0.000110512 4 6 -0.014140022 -0.022458586 0.051634924 5 1 -0.000048964 0.000168098 0.000170211 6 1 0.000198708 0.000063787 -0.000027746 7 6 -0.000228040 0.000019454 -0.000239690 8 1 -0.000019277 0.000026731 -0.000046718 9 6 -0.000584487 -0.000172086 0.000227085 10 1 -0.000011917 0.000003082 0.000037613 11 6 0.015479672 -0.017198603 -0.053151069 12 1 0.000024025 0.000113136 0.000134868 13 1 0.000022070 0.000015256 0.000015646 14 6 0.014405930 0.022646534 -0.051770439 15 1 0.000173082 -0.000102405 -0.000263021 16 1 0.000021688 -0.000114078 0.000092618 ------------------------------------------------------------------- Cartesian Forces: Max 0.053193224 RMS 0.016758088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049374089 RMS 0.008502236 Search for a local minimum. Step number 12 out of a maximum of 89 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 8 9 10 11 12 DE= 3.76D-07 DEPred=-9.17D-06 R=-4.10D-02 Trust test=-4.10D-02 RLast= 2.58D-02 DXMaxT set to 7.22D-01 ITU= -1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00644 0.00787 0.01336 0.01662 0.02061 Eigenvalues --- 0.02275 0.02484 0.02845 0.03203 0.03280 Eigenvalues --- 0.03725 0.04381 0.04925 0.06695 0.07587 Eigenvalues --- 0.07724 0.08382 0.08562 0.08875 0.09188 Eigenvalues --- 0.10847 0.11363 0.11694 0.12276 0.13034 Eigenvalues --- 0.14923 0.22348 0.24696 0.26931 0.27135 Eigenvalues --- 0.27203 0.27424 0.27956 0.28100 0.28288 Eigenvalues --- 0.28571 0.38368 0.58476 0.73809 0.78663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.84339486D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48286 0.46704 0.04815 0.00195 Iteration 1 RMS(Cart)= 0.00279786 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04789 0.00009 0.00006 0.00027 0.00033 2.04821 R2 2.04893 0.00262 0.00051 0.00035 0.00086 2.04979 R3 2.72984 0.00273 0.00098 -0.00123 -0.00025 2.72959 R4 3.78282 -0.04897 0.00000 0.00000 0.00000 3.78282 R5 5.45634 -0.00828 -0.00418 -0.00081 -0.00498 5.45136 R6 2.04758 0.00244 -0.00098 0.00033 -0.00065 2.04693 R7 2.04542 0.00015 -0.00002 0.00020 0.00018 2.04560 R8 3.84168 -0.04937 0.00000 0.00000 0.00000 3.84168 R9 5.44370 -0.00816 -0.00326 0.00312 -0.00014 5.44356 R10 2.05737 0.00002 0.00000 0.00013 0.00013 2.05750 R11 2.56999 -0.00276 -0.00003 0.00019 0.00016 2.57016 R12 2.71835 0.00265 0.00098 -0.00050 0.00047 2.71882 R13 2.05817 0.00001 -0.00026 0.00009 -0.00017 2.05801 R14 2.71439 0.00225 0.00066 -0.00029 0.00036 2.71476 R15 2.05118 0.00005 0.00000 -0.00009 -0.00009 2.05109 R16 2.04446 0.00001 0.00004 -0.00001 0.00003 2.04449 R17 2.04908 0.00000 -0.00007 -0.00008 -0.00016 2.04892 R18 2.04208 0.00009 0.00037 0.00005 0.00042 2.04250 A1 1.97435 -0.00020 0.00052 -0.00036 0.00016 1.97451 A2 2.05078 -0.00187 -0.00009 0.00022 0.00012 2.05090 A3 2.04613 0.00086 -0.00031 0.00001 -0.00029 2.04584 A4 1.22749 -0.01215 0.00043 -0.00044 0.00000 1.22749 A5 2.05262 0.00057 -0.00057 -0.00084 -0.00141 2.05121 A6 2.05767 -0.00180 -0.00015 -0.00031 -0.00046 2.05721 A7 1.97874 0.00006 0.00178 0.00058 0.00236 1.98110 A8 1.24012 -0.01203 0.00315 -0.00150 0.00165 1.24177 A9 1.85840 0.00172 -0.00133 -0.00155 -0.00288 1.85552 A10 1.76678 0.00126 0.00084 -0.00018 0.00066 1.76744 A11 0.97249 -0.00649 0.00242 0.00086 0.00328 0.97577 A12 2.11079 0.00083 0.00016 -0.00037 -0.00022 2.11057 A13 2.05973 0.00227 -0.00032 -0.00019 -0.00052 2.05922 A14 2.10772 -0.00336 0.00037 0.00043 0.00081 2.10854 A15 1.75253 0.00127 -0.00071 -0.00038 -0.00109 1.75144 A16 1.85917 0.00189 0.00217 -0.00004 0.00212 1.86129 A17 0.99092 -0.00689 -0.00153 -0.00051 -0.00203 0.98889 A18 2.10954 0.00098 0.00069 -0.00030 0.00039 2.10994 A19 2.10950 -0.00357 -0.00109 0.00035 -0.00074 2.10876 A20 2.05942 0.00233 0.00044 -0.00017 0.00027 2.05968 A21 2.06064 0.00002 -0.00015 0.00074 0.00059 2.06123 A22 2.06420 -0.00001 -0.00038 0.00064 0.00026 2.06446 A23 1.97382 -0.00006 -0.00027 -0.00024 -0.00051 1.97331 A24 2.06487 0.00043 0.00197 0.00108 0.00305 2.06792 A25 2.07047 -0.00014 -0.00085 0.00038 -0.00047 2.07000 A26 1.97992 -0.00020 -0.00112 -0.00041 -0.00153 1.97840 D1 -2.27883 0.00258 0.00088 0.00048 0.00136 -2.27747 D2 1.53172 0.00497 0.00075 0.00057 0.00131 1.53304 D3 -2.46231 0.00170 -0.00335 0.00223 -0.00113 -2.46343 D4 0.00858 -0.00005 -0.00107 0.00158 0.00051 0.00909 D5 -0.01914 -0.00010 -0.00298 0.00190 -0.00108 -0.02022 D6 2.45175 -0.00184 -0.00070 0.00125 0.00055 2.45231 D7 2.93886 -0.00273 -0.00232 0.00000 -0.00232 2.93654 D8 -1.12334 -0.00031 -0.00233 -0.00126 -0.00359 -1.12693 D9 0.96619 -0.00422 -0.00282 -0.00075 -0.00356 0.96263 D10 -1.52509 -0.00474 0.00297 -0.00081 0.00216 -1.52292 D11 2.25803 -0.00237 0.00145 0.00011 0.00157 2.25960 D12 1.12958 0.00001 -0.00156 -0.00045 -0.00201 1.12757 D13 -2.94102 0.00262 -0.00015 -0.00101 -0.00116 -2.94218 D14 -0.96849 0.00399 -0.00097 -0.00121 -0.00218 -0.97067 D15 -0.00605 0.00016 0.00187 0.00117 0.00304 -0.00301 D16 -2.03993 -0.00369 -0.00069 0.00166 0.00097 -2.03896 D17 0.99528 -0.00660 -0.00017 0.00029 0.00013 0.99540 D18 2.03843 0.00378 0.00090 -0.00116 -0.00026 2.03817 D19 0.00455 -0.00008 -0.00166 -0.00066 -0.00233 0.00222 D20 3.03976 -0.00299 -0.00114 -0.00204 -0.00317 3.03659 D21 -0.99437 0.00653 -0.00140 0.00033 -0.00107 -0.99544 D22 -3.02825 0.00268 -0.00396 0.00083 -0.00314 -3.03139 D23 0.00696 -0.00024 -0.00343 -0.00055 -0.00398 0.00298 D24 -2.28647 -0.00090 -0.00158 0.00046 -0.00112 -2.28759 D25 1.51282 -0.00081 -0.00022 -0.00125 -0.00147 1.51135 D26 2.39972 0.00169 -0.00129 0.00193 0.00064 2.40036 D27 -0.08417 0.00178 0.00007 0.00022 0.00028 -0.08388 D28 -0.84755 -0.00106 0.00096 0.00047 0.00144 -0.84612 D29 2.95174 -0.00097 0.00233 -0.00124 0.00109 2.95283 D30 2.26576 0.00059 -0.00156 -0.00178 -0.00335 2.26241 D31 -1.50450 0.00068 -0.00195 -0.00016 -0.00211 -1.50662 D32 0.83520 0.00097 -0.00034 -0.00064 -0.00098 0.83422 D33 -2.93507 0.00106 -0.00073 0.00098 0.00026 -2.93481 D34 -2.40980 -0.00193 0.00020 -0.00199 -0.00179 -2.41159 D35 0.10312 -0.00184 -0.00019 -0.00036 -0.00055 0.10257 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.008678 0.001800 NO RMS Displacement 0.002798 0.001200 NO Predicted change in Energy=-6.069942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149563 0.480894 -2.562680 2 1 0 -1.195018 0.992250 -2.608833 3 1 0 -2.936476 0.998040 -3.101114 4 6 0 -2.137764 -0.961702 -2.634575 5 1 0 -2.924453 -1.440967 -3.204417 6 1 0 -1.178779 -1.456176 -2.721842 7 6 0 -3.855064 0.322481 -0.451301 8 1 0 -4.784395 0.869489 -0.301066 9 6 0 -3.844702 -1.036492 -0.504892 10 1 0 -4.766371 -1.607196 -0.400713 11 6 0 -2.662247 1.079788 -0.722679 12 1 0 -1.744348 0.783658 -0.224845 13 1 0 -2.751738 2.151078 -0.844449 14 6 0 -2.641729 -1.751179 -0.830260 15 1 0 -1.724633 -1.479267 -0.319788 16 1 0 -2.711125 -2.806431 -1.053527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083868 0.000000 3 H 1.084704 1.809710 0.000000 4 C 1.444435 2.169646 2.167070 0.000000 5 H 2.169293 3.044045 2.441224 1.083187 0.000000 6 H 2.172555 2.451086 3.042454 1.082485 1.811212 7 C 2.718777 3.489897 2.884734 3.060217 3.399329 8 H 3.494029 4.269014 3.357320 3.975321 4.150547 9 C 3.067645 3.945020 3.421194 2.730344 2.880607 10 H 3.985210 4.938367 4.174678 3.509469 3.358727 11 C 2.001780 2.391234 2.395587 2.845718 3.547109 12 H 2.391931 2.455335 3.120905 3.001309 3.901212 13 H 2.470718 2.622844 2.540897 3.642927 4.301403 14 C 2.868040 3.575289 3.577968 2.032930 2.410972 15 H 3.008880 3.410075 3.916808 2.407652 3.124439 16 H 3.660519 4.375789 4.326361 2.496293 2.556624 6 7 8 9 10 6 H 0.000000 7 C 3.934651 0.000000 8 H 4.926392 1.088781 0.000000 9 C 3.492585 1.360069 2.134791 0.000000 10 H 4.275659 2.134641 2.478754 1.089050 0.000000 11 C 3.553652 1.438740 2.173821 2.433983 3.427956 12 H 3.401723 2.172346 3.042213 2.793360 3.857426 13 H 4.360171 2.171557 2.463621 3.386808 4.287221 14 C 2.409425 2.432254 3.426217 1.436588 2.172405 15 H 2.463402 2.793265 3.857350 2.173708 3.045503 16 H 2.637148 3.385463 4.286844 2.172252 2.467461 11 12 13 14 15 11 C 0.000000 12 H 1.085389 0.000000 13 H 1.081896 1.807921 0.000000 14 C 2.833085 2.756305 3.903833 0.000000 15 H 2.755032 2.265002 3.809149 1.084243 0.000000 16 H 3.900583 3.809214 4.962082 1.080843 1.809117 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 -1.467795 -0.643156 -0.233891 2 1 0 -2.140602 -1.102967 0.480725 3 1 0 -1.457568 -1.146726 -1.194565 4 6 0 -1.388470 0.799070 -0.243096 5 1 0 -1.304295 1.289659 -1.205141 6 1 0 -1.996585 1.343850 0.467667 7 6 0 1.248421 -0.753570 -0.275466 8 1 0 1.882440 -1.354828 -0.925045 9 6 0 1.334681 0.603761 -0.276030 10 1 0 2.038623 1.118999 -0.927969 11 6 0 0.228595 -1.426846 0.483894 12 1 0 0.084268 -1.133404 1.518848 13 1 0 0.082077 -2.486064 0.319313 14 6 0 0.412122 1.400288 0.484375 15 1 0 0.221927 1.127409 1.516337 16 1 0 0.384389 2.466793 0.311114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4107594 3.8612708 2.4292602 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 143.4764404257 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000019 0.000125 0.001216 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100745183559 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0048 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 -0.014885139 0.017188750 0.053217593 2 1 0.000027499 0.000006147 -0.000012156 3 1 -0.000015696 -0.000064127 0.000121989 4 6 -0.014406926 -0.022388116 0.051527506 5 1 -0.000037182 -0.000025637 -0.000094598 6 1 0.000047472 -0.000007742 0.000019240 7 6 -0.000134784 0.000126404 -0.000022667 8 1 -0.000001588 0.000007607 -0.000012789 9 6 -0.000120025 -0.000053462 0.000063821 10 1 -0.000006830 0.000001478 -0.000002158 11 6 0.014998452 -0.017337424 -0.053336047 12 1 0.000003592 0.000025700 0.000020709 13 1 -0.000024562 0.000013108 0.000062060 14 6 0.014559907 0.022540650 -0.051620642 15 1 0.000000229 -0.000028365 0.000045707 16 1 -0.000004419 -0.000004970 0.000022433 ------------------------------------------------------------------- Cartesian Forces: Max 0.053336047 RMS 0.016750709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049182725 RMS 0.008490841 Search for a local minimum. Step number 13 out of a maximum of 89 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 8 9 10 11 12 13 DE= -6.20D-06 DEPred=-6.07D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.2138D+00 4.4063D-02 Trust test= 1.02D+00 RLast= 1.47D-02 DXMaxT set to 7.22D-01 ITU= 1 -1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00638 0.00800 0.01281 0.01759 0.02061 Eigenvalues --- 0.02312 0.02484 0.02950 0.03227 0.03402 Eigenvalues --- 0.03900 0.04513 0.04840 0.07054 0.07689 Eigenvalues --- 0.07796 0.08490 0.08613 0.08872 0.09362 Eigenvalues --- 0.11007 0.11113 0.11710 0.12506 0.13534 Eigenvalues --- 0.14935 0.22218 0.25011 0.26949 0.27123 Eigenvalues --- 0.27238 0.27422 0.27558 0.28101 0.28260 Eigenvalues --- 0.28483 0.38254 0.58777 0.73811 0.74827 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.80379004D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92227 0.00873 0.02856 0.02275 0.01768 Iteration 1 RMS(Cart)= 0.00104909 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04821 0.00003 0.00000 0.00012 0.00012 2.04834 R2 2.04979 0.00249 -0.00003 0.00018 0.00015 2.04995 R3 2.72959 0.00287 0.00020 -0.00053 -0.00033 2.72925 R4 3.78282 -0.04905 0.00000 0.00000 0.00000 3.78282 R5 5.45136 -0.00826 -0.00039 -0.00337 -0.00376 5.44760 R6 2.04693 0.00243 -0.00006 0.00020 0.00014 2.04706 R7 2.04560 0.00004 0.00000 0.00020 0.00021 2.04581 R8 3.84168 -0.04918 0.00000 0.00000 0.00000 3.84168 R9 5.44356 -0.00809 -0.00095 0.00090 -0.00004 5.44351 R10 2.05750 0.00000 -0.00003 -0.00004 -0.00007 2.05743 R11 2.57016 -0.00290 0.00004 0.00016 0.00021 2.57037 R12 2.71882 0.00216 0.00025 -0.00004 0.00021 2.71903 R13 2.05801 0.00000 -0.00003 -0.00002 -0.00005 2.05796 R14 2.71476 0.00207 0.00022 -0.00006 0.00016 2.71492 R15 2.05109 0.00001 0.00000 -0.00012 -0.00011 2.05097 R16 2.04449 0.00001 0.00001 0.00003 0.00004 2.04453 R17 2.04892 0.00001 0.00000 -0.00001 -0.00001 2.04891 R18 2.04250 0.00000 0.00002 -0.00002 -0.00001 2.04249 A1 1.97451 -0.00015 0.00032 -0.00008 0.00025 1.97476 A2 2.05090 -0.00180 0.00001 0.00014 0.00015 2.05105 A3 2.04584 0.00073 -0.00033 0.00005 -0.00028 2.04556 A4 1.22749 -0.01206 0.00010 0.00091 0.00103 1.22851 A5 2.05121 0.00080 -0.00028 0.00035 0.00007 2.05129 A6 2.05721 -0.00178 -0.00004 0.00000 -0.00004 2.05718 A7 1.98110 -0.00017 0.00041 -0.00013 0.00028 1.98138 A8 1.24177 -0.01214 0.00037 -0.00032 0.00007 1.24184 A9 1.85552 0.00179 -0.00008 -0.00062 -0.00071 1.85481 A10 1.76744 0.00126 -0.00003 -0.00050 -0.00052 1.76691 A11 0.97577 -0.00667 0.00023 0.00093 0.00116 0.97693 A12 2.11057 0.00091 0.00015 0.00011 0.00025 2.11082 A13 2.05922 0.00227 -0.00003 0.00011 0.00008 2.05930 A14 2.10854 -0.00345 -0.00010 -0.00024 -0.00034 2.10820 A15 1.75144 0.00133 -0.00011 0.00063 0.00052 1.75195 A16 1.86129 0.00176 -0.00011 -0.00058 -0.00069 1.86060 A17 0.98889 -0.00672 0.00025 -0.00049 -0.00023 0.98866 A18 2.10994 0.00093 0.00010 -0.00016 -0.00006 2.10987 A19 2.10876 -0.00356 -0.00007 -0.00004 -0.00011 2.10866 A20 2.05968 0.00236 -0.00003 0.00016 0.00013 2.05981 A21 2.06123 0.00003 -0.00001 0.00022 0.00022 2.06145 A22 2.06446 -0.00006 -0.00009 -0.00058 -0.00067 2.06380 A23 1.97331 0.00000 -0.00013 0.00004 -0.00009 1.97322 A24 2.06792 -0.00001 0.00001 -0.00017 -0.00016 2.06776 A25 2.07000 -0.00002 -0.00010 -0.00009 -0.00019 2.06981 A26 1.97840 0.00000 -0.00012 0.00003 -0.00009 1.97830 D1 -2.27747 0.00247 -0.00004 0.00049 0.00045 -2.27703 D2 1.53304 0.00484 -0.00006 0.00029 0.00022 1.53325 D3 -2.46343 0.00179 -0.00054 0.00135 0.00081 -2.46263 D4 0.00909 0.00001 -0.00023 0.00163 0.00139 0.01048 D5 -0.02022 0.00000 -0.00040 0.00148 0.00108 -0.01914 D6 2.45231 -0.00178 -0.00010 0.00176 0.00166 2.45397 D7 2.93654 -0.00267 -0.00032 -0.00051 -0.00083 2.93571 D8 -1.12693 -0.00013 -0.00020 -0.00094 -0.00114 -1.12807 D9 0.96263 -0.00413 -0.00034 -0.00105 -0.00139 0.96124 D10 -1.52292 -0.00480 0.00021 0.00060 0.00082 -1.52211 D11 2.25960 -0.00247 0.00007 0.00029 0.00037 2.25997 D12 1.12757 0.00011 0.00037 -0.00135 -0.00098 1.12659 D13 -2.94218 0.00264 0.00038 -0.00148 -0.00110 -2.94328 D14 -0.97067 0.00413 0.00042 -0.00097 -0.00055 -0.97122 D15 -0.00301 -0.00004 -0.00012 0.00122 0.00110 -0.00191 D16 -2.03896 -0.00375 0.00005 0.00156 0.00161 -2.03735 D17 0.99540 -0.00656 0.00012 0.00103 0.00115 0.99656 D18 2.03817 0.00371 -0.00017 0.00009 -0.00008 2.03809 D19 0.00222 -0.00001 0.00001 0.00043 0.00044 0.00266 D20 3.03659 -0.00281 0.00007 -0.00010 -0.00003 3.03656 D21 -0.99544 0.00653 -0.00039 0.00038 -0.00001 -0.99545 D22 -3.03139 0.00282 -0.00021 0.00072 0.00050 -3.03088 D23 0.00298 0.00002 -0.00015 0.00019 0.00004 0.00302 D24 -2.28759 -0.00081 -0.00036 0.00051 0.00014 -2.28745 D25 1.51135 -0.00075 0.00004 0.00100 0.00104 1.51239 D26 2.40036 0.00178 -0.00039 0.00092 0.00053 2.40089 D27 -0.08388 0.00184 0.00001 0.00141 0.00142 -0.08246 D28 -0.84612 -0.00103 -0.00017 0.00064 0.00047 -0.84564 D29 2.95283 -0.00098 0.00023 0.00113 0.00136 2.95419 D30 2.26241 0.00085 0.00041 0.00054 0.00095 2.26336 D31 -1.50662 0.00081 0.00003 0.00015 0.00018 -1.50644 D32 0.83422 0.00102 0.00034 -0.00002 0.00032 0.83454 D33 -2.93481 0.00098 -0.00004 -0.00041 -0.00045 -2.93526 D34 -2.41159 -0.00178 0.00041 -0.00056 -0.00014 -2.41173 D35 0.10257 -0.00182 0.00003 -0.00095 -0.00092 0.10165 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004007 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-5.235337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150354 0.480579 -2.562810 2 1 0 -1.196351 0.992994 -2.609913 3 1 0 -2.938596 0.996732 -3.100416 4 6 0 -2.137284 -0.961833 -2.634646 5 1 0 -2.923666 -1.441925 -3.204354 6 1 0 -1.177720 -1.455496 -2.721512 7 6 0 -3.854900 0.322874 -0.451542 8 1 0 -4.784015 0.870279 -0.301674 9 6 0 -3.844803 -1.036203 -0.505343 10 1 0 -4.766713 -1.606638 -0.402085 11 6 0 -2.661476 1.079614 -0.722421 12 1 0 -1.743772 0.782866 -0.224730 13 1 0 -2.750868 2.151096 -0.842763 14 6 0 -2.641692 -1.751006 -0.830322 15 1 0 -1.724942 -1.479372 -0.319089 16 1 0 -2.711252 -2.806292 -1.053362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083933 0.000000 3 H 1.084785 1.809980 0.000000 4 C 1.444259 2.169635 2.166800 0.000000 5 H 2.169242 3.043979 2.440917 1.083260 0.000000 6 H 2.172462 2.451103 3.042643 1.082594 1.811532 7 C 2.718051 3.489342 2.882747 3.060494 3.399954 8 H 3.492960 4.267829 3.354775 3.975498 4.151233 9 C 3.066750 3.944763 3.418836 2.730400 2.880584 10 H 3.983785 4.937619 4.171395 3.509131 3.358075 11 C 2.001780 2.390966 2.395522 2.845855 3.547801 12 H 2.392343 2.456200 3.121364 3.001087 3.901282 13 H 2.471802 2.623079 2.542596 3.643853 4.303112 14 C 2.867559 3.575680 3.576526 2.032930 2.410615 15 H 3.009430 3.411726 3.916609 2.408252 3.124595 16 H 3.660131 4.376339 4.324940 2.496382 2.556048 6 7 8 9 10 6 H 0.000000 7 C 3.934800 0.000000 8 H 4.926481 1.088746 0.000000 9 C 3.492928 1.360179 2.135012 0.000000 10 H 4.275916 2.134682 2.479012 1.089025 0.000000 11 C 3.553122 1.438851 2.173941 2.433941 3.427913 12 H 3.400676 2.172533 3.042473 2.793222 3.857377 13 H 4.360275 2.171253 2.463119 3.386654 4.287003 14 C 2.409800 2.432350 3.426391 1.436674 2.172544 15 H 2.464073 2.793270 3.857343 2.173684 3.045564 16 H 2.638009 3.385527 4.287022 2.172206 2.467438 11 12 13 14 15 11 C 0.000000 12 H 1.085328 0.000000 13 H 1.081918 1.807833 0.000000 14 C 2.832745 2.755632 3.903649 0.000000 15 H 2.754666 2.264284 3.808814 1.084239 0.000000 16 H 3.900290 3.808504 4.962017 1.080839 1.809055 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 -1.465650 -0.646561 -0.234592 2 1 0 -2.137769 -1.109147 0.478978 3 1 0 -1.452619 -1.149156 -1.195835 4 6 0 -1.390747 0.795732 -0.242627 5 1 0 -1.307863 1.287450 -1.204290 6 1 0 -2.000337 1.338079 0.468900 7 6 0 1.250095 -0.750711 -0.275615 8 1 0 1.885157 -1.350646 -0.925340 9 6 0 1.332909 0.606944 -0.276389 10 1 0 2.034913 1.123836 -0.929069 11 6 0 0.232090 -1.426104 0.484517 12 1 0 0.087126 -1.132510 1.519275 13 1 0 0.089299 -2.485988 0.320795 14 6 0 0.408588 1.401137 0.484478 15 1 0 0.219966 1.127872 1.516623 16 1 0 0.378417 2.467591 0.311332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105016 3.8616676 2.4297917 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 143.4783085716 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000025 -0.000014 -0.001248 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100744542141 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0048 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 -0.014826716 0.017386613 0.053188673 2 1 -0.000003274 -0.000006486 -0.000025788 3 1 0.000026344 -0.000047787 0.000129506 4 6 -0.014398124 -0.022517174 0.051575710 5 1 0.000007853 -0.000015111 -0.000096025 6 1 -0.000013937 -0.000001342 0.000022044 7 6 -0.000019063 0.000003509 -0.000016365 8 1 -0.000001369 -0.000005229 -0.000010660 9 6 -0.000094114 0.000053016 0.000020575 10 1 0.000000512 -0.000008444 0.000012850 11 6 0.014784084 -0.017350831 -0.053267791 12 1 0.000020023 0.000005285 0.000007293 13 1 0.000022413 0.000003577 -0.000011741 14 6 0.014480367 0.022523035 -0.051544574 15 1 0.000011699 -0.000014750 0.000010261 16 1 0.000003304 -0.000007881 0.000006031 ------------------------------------------------------------------- Cartesian Forces: Max 0.053267791 RMS 0.016743456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049184926 RMS 0.008493640 Search for a local minimum. Step number 14 out of a maximum of 89 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 8 9 10 11 12 13 14 DE= -6.41D-07 DEPred=-5.24D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.83D-03 DXMaxT set to 7.22D-01 ITU= 0 1 -1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00511 0.00773 0.01030 0.01760 0.02073 Eigenvalues --- 0.02255 0.02517 0.02847 0.03119 0.03495 Eigenvalues --- 0.03864 0.04594 0.05205 0.06774 0.07749 Eigenvalues --- 0.07801 0.08493 0.08668 0.08962 0.09703 Eigenvalues --- 0.10864 0.11097 0.11780 0.12925 0.13492 Eigenvalues --- 0.14917 0.21968 0.24805 0.26946 0.27145 Eigenvalues --- 0.27206 0.27423 0.27930 0.28227 0.28275 Eigenvalues --- 0.29585 0.40061 0.59088 0.72065 0.75929 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.80340318D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44626 -0.24035 -0.09390 -0.10753 -0.00448 Iteration 1 RMS(Cart)= 0.00140296 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 0.00000 0.00011 0.00000 0.00011 2.04845 R2 2.04995 0.00243 0.00012 -0.00026 -0.00014 2.04981 R3 2.72925 0.00300 -0.00041 -0.00001 -0.00042 2.72884 R4 3.78282 -0.04908 0.00000 0.00000 0.00000 3.78282 R5 5.44760 -0.00821 -0.00184 -0.00252 -0.00435 5.44325 R6 2.04706 0.00242 0.00015 0.00001 0.00015 2.04722 R7 2.04581 -0.00001 0.00014 -0.00005 0.00009 2.04590 R8 3.84168 -0.04918 0.00000 0.00000 0.00000 3.84168 R9 5.44351 -0.00810 0.00055 0.00169 0.00224 5.44576 R10 2.05743 0.00000 -0.00001 -0.00005 -0.00006 2.05738 R11 2.57037 -0.00301 0.00015 -0.00001 0.00014 2.57051 R12 2.71903 0.00204 0.00000 0.00008 0.00007 2.71911 R13 2.05796 0.00001 0.00000 -0.00003 -0.00003 2.05793 R14 2.71492 0.00201 0.00002 0.00014 0.00016 2.71508 R15 2.05097 0.00002 -0.00007 0.00010 0.00003 2.05100 R16 2.04453 0.00000 0.00002 -0.00002 0.00000 2.04453 R17 2.04891 0.00001 -0.00002 0.00003 0.00001 2.04893 R18 2.04249 0.00001 0.00001 0.00003 0.00003 2.04252 A1 1.97476 -0.00016 0.00007 -0.00005 0.00002 1.97478 A2 2.05105 -0.00179 0.00012 -0.00010 0.00002 2.05107 A3 2.04556 0.00075 -0.00015 0.00039 0.00024 2.04580 A4 1.22851 -0.01207 0.00039 0.00096 0.00136 1.22987 A5 2.05129 0.00079 -0.00016 0.00004 -0.00012 2.05117 A6 2.05718 -0.00176 -0.00009 0.00003 -0.00006 2.05712 A7 1.98138 -0.00019 0.00026 -0.00020 0.00006 1.98145 A8 1.24184 -0.01214 -0.00030 -0.00058 -0.00086 1.24098 A9 1.85481 0.00178 -0.00061 -0.00056 -0.00118 1.85363 A10 1.76691 0.00130 -0.00029 -0.00015 -0.00044 1.76647 A11 0.97693 -0.00670 0.00067 0.00053 0.00121 0.97814 A12 2.11082 0.00089 0.00005 0.00006 0.00011 2.11093 A13 2.05930 0.00228 0.00000 0.00017 0.00018 2.05947 A14 2.10820 -0.00344 -0.00008 -0.00026 -0.00034 2.10786 A15 1.75195 0.00133 0.00015 0.00031 0.00046 1.75241 A16 1.86060 0.00177 -0.00036 0.00021 -0.00015 1.86045 A17 0.98866 -0.00673 -0.00014 -0.00049 -0.00062 0.98804 A18 2.10987 0.00093 -0.00010 0.00011 0.00002 2.10989 A19 2.10866 -0.00354 0.00005 -0.00011 -0.00006 2.10860 A20 2.05981 0.00234 0.00001 0.00001 0.00002 2.05983 A21 2.06145 0.00000 0.00028 -0.00001 0.00027 2.06172 A22 2.06380 0.00003 -0.00017 0.00034 0.00017 2.06396 A23 1.97322 -0.00002 -0.00011 -0.00021 -0.00033 1.97289 A24 2.06776 0.00001 0.00017 0.00000 0.00016 2.06792 A25 2.06981 0.00000 0.00000 -0.00019 -0.00019 2.06962 A26 1.97830 -0.00001 -0.00014 -0.00009 -0.00023 1.97808 D1 -2.27703 0.00244 0.00028 0.00001 0.00029 -2.27673 D2 1.53325 0.00478 0.00018 -0.00027 -0.00010 1.53315 D3 -2.46263 0.00180 0.00082 0.00190 0.00272 -2.45991 D4 0.01048 0.00000 0.00094 0.00163 0.00258 0.01306 D5 -0.01914 0.00003 0.00090 0.00223 0.00313 -0.01601 D6 2.45397 -0.00177 0.00103 0.00196 0.00299 2.45696 D7 2.93571 -0.00267 -0.00035 -0.00034 -0.00069 2.93502 D8 -1.12807 -0.00014 -0.00073 -0.00061 -0.00135 -1.12942 D9 0.96124 -0.00414 -0.00075 -0.00091 -0.00165 0.95959 D10 -1.52211 -0.00481 0.00016 -0.00005 0.00011 -1.52200 D11 2.25997 -0.00248 0.00016 0.00013 0.00029 2.26026 D12 1.12659 0.00011 -0.00045 -0.00103 -0.00148 1.12511 D13 -2.94328 0.00265 -0.00064 -0.00065 -0.00129 -2.94457 D14 -0.97122 0.00411 -0.00043 -0.00078 -0.00121 -0.97244 D15 -0.00191 -0.00003 0.00067 0.00103 0.00170 -0.00022 D16 -2.03735 -0.00377 0.00106 0.00047 0.00153 -2.03581 D17 0.99656 -0.00657 0.00059 0.00065 0.00125 0.99781 D18 2.03809 0.00373 -0.00032 0.00022 -0.00010 2.03799 D19 0.00266 -0.00001 0.00007 -0.00033 -0.00026 0.00240 D20 3.03656 -0.00282 -0.00039 -0.00015 -0.00054 3.03602 D21 -0.99545 0.00656 0.00004 0.00046 0.00049 -0.99496 D22 -3.03088 0.00282 0.00043 -0.00010 0.00033 -3.03056 D23 0.00302 0.00002 -0.00004 0.00008 0.00004 0.00306 D24 -2.28745 -0.00081 0.00018 -0.00019 -0.00001 -2.28746 D25 1.51239 -0.00082 0.00022 -0.00029 -0.00007 1.51232 D26 2.40089 0.00182 0.00064 0.00039 0.00103 2.40192 D27 -0.08246 0.00181 0.00068 0.00029 0.00098 -0.08149 D28 -0.84564 -0.00101 0.00030 0.00015 0.00046 -0.84518 D29 2.95419 -0.00102 0.00034 0.00006 0.00040 2.95460 D30 2.26336 0.00081 0.00007 0.00035 0.00043 2.26379 D31 -1.50644 0.00080 0.00008 -0.00016 -0.00008 -1.50652 D32 0.83454 0.00100 -0.00001 0.00019 0.00018 0.83472 D33 -2.93526 0.00099 0.00000 -0.00032 -0.00033 -2.93559 D34 -2.41173 -0.00180 -0.00047 0.00037 -0.00009 -2.41183 D35 0.10165 -0.00181 -0.00046 -0.00014 -0.00060 0.10105 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005189 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-3.906262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151530 0.480497 -2.563090 2 1 0 -1.198260 0.994255 -2.611785 3 1 0 -2.941342 0.995516 -3.099328 4 6 0 -2.136579 -0.961705 -2.634339 5 1 0 -2.921747 -1.442916 -3.204930 6 1 0 -1.176230 -1.454167 -2.719933 7 6 0 -3.854708 0.323246 -0.451542 8 1 0 -4.783659 0.871059 -0.302365 9 6 0 -3.845076 -1.035899 -0.505597 10 1 0 -4.767234 -1.606023 -0.402992 11 6 0 -2.660670 1.079222 -0.722051 12 1 0 -1.743039 0.781743 -0.224625 13 1 0 -2.749070 2.150836 -0.841955 14 6 0 -2.642006 -1.751038 -0.830370 15 1 0 -1.725276 -1.480020 -0.318764 16 1 0 -2.711978 -2.806335 -1.053316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083994 0.000000 3 H 1.084712 1.809983 0.000000 4 C 1.444038 2.169500 2.166697 0.000000 5 H 2.169034 3.043358 2.440796 1.083341 0.000000 6 H 2.172264 2.450908 3.043108 1.082642 1.811678 7 C 2.717385 3.489072 2.880444 3.060665 3.401601 8 H 3.491636 4.266577 3.351510 3.975444 4.152839 9 C 3.066078 3.945020 3.416259 2.730569 2.881770 10 H 3.982650 4.937387 4.167987 3.509188 3.359060 11 C 2.001780 2.391016 2.395252 2.845505 3.548806 12 H 2.392913 2.457738 3.121786 3.000200 3.901368 13 H 2.471719 2.622021 2.543122 3.643584 4.304477 14 C 2.867514 3.576936 3.575099 2.032930 2.410753 15 H 3.010369 3.414341 3.916457 2.408258 3.124560 16 H 3.660162 4.377745 4.323522 2.496673 2.555848 6 7 8 9 10 6 H 0.000000 7 C 3.934341 0.000000 8 H 4.925936 1.088716 0.000000 9 C 3.492989 1.360253 2.135118 0.000000 10 H 4.276282 2.134746 2.479180 1.089011 0.000000 11 C 3.551500 1.438889 2.174062 2.433804 3.427820 12 H 3.398106 2.172753 3.042925 2.793085 3.857330 13 H 4.358518 2.171392 2.463440 3.386686 4.287152 14 C 2.409788 2.432450 3.426494 1.436760 2.172619 15 H 2.463277 2.793543 3.857661 2.173868 3.045732 16 H 2.639032 3.385593 4.287075 2.172177 2.467336 11 12 13 14 15 11 C 0.000000 12 H 1.085345 0.000000 13 H 1.081919 1.807654 0.000000 14 C 2.832394 2.755004 3.903360 0.000000 15 H 2.754510 2.263791 3.808543 1.084245 0.000000 16 H 3.899990 3.807870 4.961814 1.080857 1.808939 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 -1.464760 -0.647374 -0.235639 2 1 0 -2.137494 -1.111607 0.476372 3 1 0 -1.449312 -1.149016 -1.197260 4 6 0 -1.391458 0.794790 -0.241830 5 1 0 -1.310242 1.287808 -1.203060 6 1 0 -2.000955 1.335489 0.471102 7 6 0 1.250384 -0.750270 -0.275521 8 1 0 1.885108 -1.350150 -0.925576 9 6 0 1.332456 0.607504 -0.276813 10 1 0 2.033729 1.124567 -0.930119 11 6 0 0.232807 -1.425536 0.485370 12 1 0 0.087609 -1.131289 1.519927 13 1 0 0.090383 -2.485631 0.322697 14 6 0 0.407895 1.401441 0.484193 15 1 0 0.219843 1.128634 1.516569 16 1 0 0.377390 2.467861 0.310786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105459 3.8619256 2.4302627 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 143.4807435022 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000007 -0.000293 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100744028762 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0048 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 -0.014700530 0.017527846 0.053242270 2 1 -0.000025340 -0.000009322 -0.000015162 3 1 0.000008148 -0.000032266 0.000084440 4 6 -0.014422319 -0.022682810 0.051503045 5 1 0.000031113 -0.000022831 -0.000057840 6 1 -0.000034211 -0.000007412 0.000012989 7 6 0.000056632 -0.000058484 -0.000040339 8 1 0.000004161 -0.000004126 0.000009789 9 6 -0.000032174 0.000087061 -0.000003265 10 1 0.000004751 -0.000009243 0.000019095 11 6 0.014681285 -0.017311832 -0.053247492 12 1 0.000002227 -0.000016548 -0.000015772 13 1 0.000002586 0.000004146 -0.000009372 14 6 0.014419067 0.022529901 -0.051470807 15 1 -0.000002065 0.000003334 0.000005149 16 1 0.000006670 0.000002586 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.053247492 RMS 0.016738470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049175309 RMS 0.008491666 Search for a local minimum. Step number 15 out of a maximum of 89 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 8 9 10 11 12 13 14 15 DE= -5.13D-07 DEPred=-3.91D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.22D-03 DXMaxT set to 7.22D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00283 0.00862 0.00927 0.01788 0.02071 Eigenvalues --- 0.02236 0.02558 0.02816 0.03110 0.03514 Eigenvalues --- 0.03851 0.04601 0.05151 0.06616 0.07773 Eigenvalues --- 0.07822 0.08468 0.08676 0.08941 0.09668 Eigenvalues --- 0.10860 0.11204 0.11876 0.13473 0.13647 Eigenvalues --- 0.14878 0.21909 0.25128 0.26971 0.27149 Eigenvalues --- 0.27244 0.27427 0.27958 0.28226 0.28273 Eigenvalues --- 0.29989 0.42940 0.62047 0.73361 0.86961 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.80229822D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.57384 -0.47152 -0.11130 0.01805 -0.00907 Iteration 1 RMS(Cart)= 0.00196725 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04845 -0.00003 0.00007 -0.00010 -0.00003 2.04842 R2 2.04981 0.00247 -0.00008 0.00004 -0.00005 2.04976 R3 2.72884 0.00316 -0.00029 0.00008 -0.00021 2.72862 R4 3.78282 -0.04907 0.00000 0.00000 0.00000 3.78282 R5 5.44325 -0.00818 -0.00277 -0.00202 -0.00478 5.43847 R6 2.04722 0.00240 0.00013 -0.00012 0.00001 2.04723 R7 2.04590 -0.00003 0.00007 -0.00005 0.00002 2.04592 R8 3.84168 -0.04918 0.00000 0.00000 0.00000 3.84168 R9 5.44576 -0.00810 0.00132 0.00313 0.00446 5.45022 R10 2.05738 0.00000 -0.00004 0.00005 0.00001 2.05738 R11 2.57051 -0.00307 0.00010 -0.00019 -0.00008 2.57042 R12 2.71911 0.00197 0.00004 -0.00004 0.00000 2.71911 R13 2.05793 0.00000 -0.00001 0.00002 0.00000 2.05794 R14 2.71508 0.00190 0.00010 -0.00004 0.00005 2.71514 R15 2.05100 0.00000 0.00001 -0.00002 -0.00001 2.05099 R16 2.04453 0.00000 0.00000 0.00003 0.00003 2.04456 R17 2.04893 0.00000 0.00001 0.00004 0.00005 2.04898 R18 2.04252 0.00000 0.00001 0.00001 0.00002 2.04254 A1 1.97478 -0.00016 0.00003 -0.00002 0.00001 1.97479 A2 2.05107 -0.00176 0.00003 0.00006 0.00009 2.05116 A3 2.04580 0.00072 0.00011 -0.00003 0.00009 2.04589 A4 1.22987 -0.01207 0.00088 0.00056 0.00145 1.23132 A5 2.05117 0.00082 -0.00004 0.00013 0.00009 2.05126 A6 2.05712 -0.00174 -0.00003 0.00002 -0.00001 2.05711 A7 1.98145 -0.00021 0.00002 -0.00026 -0.00024 1.98121 A8 1.24098 -0.01212 -0.00056 -0.00097 -0.00152 1.23946 A9 1.85363 0.00179 -0.00070 0.00013 -0.00057 1.85305 A10 1.76647 0.00133 -0.00033 -0.00048 -0.00082 1.76565 A11 0.97814 -0.00672 0.00074 0.00071 0.00145 0.97959 A12 2.11093 0.00087 0.00009 -0.00009 0.00000 2.11093 A13 2.05947 0.00225 0.00012 -0.00013 -0.00001 2.05946 A14 2.10786 -0.00340 -0.00025 0.00024 -0.00001 2.10785 A15 1.75241 0.00135 0.00034 0.00052 0.00085 1.75326 A16 1.86045 0.00178 -0.00022 0.00042 0.00020 1.86066 A17 0.98804 -0.00675 -0.00033 -0.00099 -0.00130 0.98674 A18 2.10989 0.00092 -0.00001 0.00006 0.00005 2.10994 A19 2.10860 -0.00352 -0.00002 -0.00003 -0.00005 2.10856 A20 2.05983 0.00234 0.00001 -0.00002 -0.00001 2.05981 A21 2.06172 -0.00001 0.00018 0.00022 0.00040 2.06212 A22 2.06396 0.00001 0.00003 -0.00003 0.00000 2.06396 A23 1.97289 0.00000 -0.00019 0.00004 -0.00015 1.97274 A24 2.06792 -0.00001 0.00002 -0.00001 0.00001 2.06793 A25 2.06962 0.00002 -0.00011 0.00022 0.00011 2.06973 A26 1.97808 0.00000 -0.00011 -0.00006 -0.00017 1.97791 D1 -2.27673 0.00243 0.00018 0.00037 0.00055 -2.27619 D2 1.53315 0.00476 -0.00006 0.00032 0.00026 1.53341 D3 -2.45991 0.00178 0.00171 0.00224 0.00395 -2.45596 D4 0.01306 -0.00001 0.00163 0.00199 0.00362 0.01668 D5 -0.01601 0.00002 0.00197 0.00226 0.00423 -0.01178 D6 2.45696 -0.00177 0.00190 0.00200 0.00389 2.46085 D7 2.93502 -0.00266 -0.00042 -0.00127 -0.00168 2.93334 D8 -1.12942 -0.00014 -0.00082 -0.00155 -0.00237 -1.13179 D9 0.95959 -0.00410 -0.00101 -0.00106 -0.00206 0.95752 D10 -1.52200 -0.00478 0.00007 0.00012 0.00020 -1.52179 D11 2.26026 -0.00247 0.00016 0.00028 0.00044 2.26071 D12 1.12511 0.00012 -0.00089 -0.00162 -0.00251 1.12260 D13 -2.94457 0.00267 -0.00083 -0.00109 -0.00193 -2.94650 D14 -0.97244 0.00412 -0.00071 -0.00141 -0.00212 -0.97456 D15 -0.00022 -0.00002 0.00102 0.00170 0.00272 0.00251 D16 -2.03581 -0.00377 0.00105 0.00074 0.00179 -2.03402 D17 0.99781 -0.00658 0.00084 0.00086 0.00170 0.99951 D18 2.03799 0.00375 -0.00008 0.00145 0.00136 2.03936 D19 0.00240 0.00000 -0.00006 0.00048 0.00043 0.00282 D20 3.03602 -0.00280 -0.00026 0.00060 0.00034 3.03636 D21 -0.99496 0.00658 0.00031 0.00119 0.00149 -0.99347 D22 -3.03056 0.00283 0.00033 0.00023 0.00056 -3.03000 D23 0.00306 0.00003 0.00013 0.00035 0.00047 0.00353 D24 -2.28746 -0.00079 0.00005 0.00086 0.00091 -2.28655 D25 1.51232 -0.00081 0.00009 0.00047 0.00056 1.51288 D26 2.40192 0.00182 0.00066 0.00024 0.00090 2.40282 D27 -0.08149 0.00181 0.00070 -0.00014 0.00056 -0.08093 D28 -0.84518 -0.00100 0.00028 0.00049 0.00077 -0.84441 D29 2.95460 -0.00101 0.00032 0.00010 0.00043 2.95502 D30 2.26379 0.00081 0.00040 0.00027 0.00066 2.26446 D31 -1.50652 0.00082 0.00002 0.00050 0.00052 -1.50600 D32 0.83472 0.00099 0.00015 0.00021 0.00036 0.83508 D33 -2.93559 0.00100 -0.00023 0.00044 0.00021 -2.93538 D34 -2.41183 -0.00180 -0.00005 0.00033 0.00028 -2.41155 D35 0.10105 -0.00179 -0.00043 0.00056 0.00014 0.10118 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006612 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-3.422211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152990 0.480326 -2.563411 2 1 0 -1.200882 0.996023 -2.613997 3 1 0 -2.944841 0.993565 -3.098295 4 6 0 -2.135310 -0.961767 -2.633941 5 1 0 -2.918311 -1.444733 -3.206035 6 1 0 -1.173901 -1.452535 -2.717482 7 6 0 -3.854282 0.323726 -0.451295 8 1 0 -4.782866 0.872105 -0.301872 9 6 0 -3.845555 -1.035358 -0.505877 10 1 0 -4.768114 -1.604943 -0.403862 11 6 0 -2.659787 1.079014 -0.721713 12 1 0 -1.741901 0.780607 -0.225324 13 1 0 -2.747434 2.150799 -0.840789 14 6 0 -2.642816 -1.751144 -0.830576 15 1 0 -1.726111 -1.481140 -0.318328 16 1 0 -2.713301 -2.806274 -1.054184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083980 0.000000 3 H 1.084686 1.809957 0.000000 4 C 1.443925 2.169446 2.166630 0.000000 5 H 2.168994 3.042591 2.440821 1.083346 0.000000 6 H 2.172166 2.450892 3.043789 1.082654 1.811550 7 C 2.716607 3.488524 2.877912 3.061259 3.404715 8 H 3.490601 4.265195 3.348592 3.976328 4.156737 9 C 3.065211 3.945247 3.412982 2.731119 2.884132 10 H 3.981316 4.937091 4.163717 3.509784 3.361489 11 C 2.001780 2.390823 2.395142 2.845432 3.550774 12 H 2.392867 2.458631 3.121919 2.998679 3.901374 13 H 2.472098 2.620992 2.544503 3.643920 4.307138 14 C 2.867421 3.578644 3.573121 2.032930 2.410931 15 H 3.011639 3.417937 3.916335 2.408164 3.124342 16 H 3.659707 4.379257 4.320970 2.496380 2.554660 6 7 8 9 10 6 H 0.000000 7 C 3.933847 0.000000 8 H 4.925825 1.088721 0.000000 9 C 3.493275 1.360208 2.135084 0.000000 10 H 4.277200 2.134738 2.479191 1.089013 0.000000 11 C 3.549605 1.438890 2.174061 2.433763 3.427784 12 H 3.394172 2.173006 3.043304 2.793170 3.857550 13 H 4.356833 2.171408 2.463427 3.386684 4.287150 14 C 2.409833 2.432404 3.426481 1.436788 2.172637 15 H 2.462051 2.793624 3.857691 2.173922 3.045723 16 H 2.639873 3.385590 4.287137 2.172276 2.467462 11 12 13 14 15 11 C 0.000000 12 H 1.085339 0.000000 13 H 1.081935 1.807572 0.000000 14 C 2.832302 2.754585 3.903358 0.000000 15 H 2.754788 2.263714 3.808811 1.084273 0.000000 16 H 3.899855 3.807407 4.961781 1.080865 1.808870 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 -1.462717 -0.650322 -0.237059 2 1 0 -2.135403 -1.117902 0.472782 3 1 0 -1.443701 -1.150258 -1.199475 4 6 0 -1.393652 0.791946 -0.240505 5 1 0 -1.315838 1.287211 -1.200868 6 1 0 -2.003522 1.329438 0.474549 7 6 0 1.251868 -0.747966 -0.275110 8 1 0 1.887804 -1.346973 -0.924794 9 6 0 1.331146 0.609928 -0.277295 10 1 0 2.031038 1.128069 -0.931230 11 6 0 0.235601 -1.424811 0.486131 12 1 0 0.088879 -1.129966 1.520298 13 1 0 0.095637 -2.485401 0.324443 14 6 0 0.405190 1.402407 0.483587 15 1 0 0.218333 1.130039 1.516324 16 1 0 0.372164 2.468646 0.309479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105714 3.8621418 2.4304476 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 143.4822954123 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000002 -0.001046 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100743622818 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0048 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 -0.014622719 0.017619504 0.053245491 2 1 -0.000014406 -0.000006010 -0.000012058 3 1 0.000005045 -0.000024783 0.000053494 4 6 -0.014468012 -0.022744389 0.051471131 5 1 0.000012739 -0.000021424 -0.000028113 6 1 -0.000028898 -0.000006581 0.000009010 7 6 0.000070140 0.000004273 -0.000011410 8 1 0.000004507 -0.000002575 0.000008459 9 6 0.000002259 0.000008434 -0.000030781 10 1 0.000008385 -0.000009053 0.000026426 11 6 0.014601163 -0.017311526 -0.053255846 12 1 -0.000015920 -0.000026756 -0.000000614 13 1 0.000001661 -0.000007456 -0.000024780 14 6 0.014470937 0.022513048 -0.051446888 15 1 -0.000017790 0.000012137 0.000001501 16 1 -0.000009089 0.000003158 -0.000005023 ------------------------------------------------------------------- Cartesian Forces: Max 0.053255846 RMS 0.016737789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049147846 RMS 0.008488414 Search for a local minimum. Step number 16 out of a maximum of 89 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 8 9 10 11 12 13 14 15 16 DE= -4.06D-07 DEPred=-3.42D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.29D-02 DXMaxT set to 7.22D-01 ITU= 0 0 0 1 -1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00227 0.00845 0.00891 0.01795 0.02084 Eigenvalues --- 0.02244 0.02564 0.02804 0.03104 0.03533 Eigenvalues --- 0.03887 0.04627 0.05190 0.06644 0.07709 Eigenvalues --- 0.07857 0.08496 0.08640 0.08970 0.09968 Eigenvalues --- 0.10860 0.11413 0.11835 0.13474 0.13742 Eigenvalues --- 0.14951 0.21911 0.25032 0.26972 0.27148 Eigenvalues --- 0.27259 0.27429 0.27946 0.28223 0.28266 Eigenvalues --- 0.29780 0.42088 0.63877 0.73183 0.89103 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.80108339D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41668 -0.19519 -0.44079 0.19773 0.02157 Iteration 1 RMS(Cart)= 0.00131845 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04842 -0.00001 -0.00002 -0.00005 -0.00007 2.04836 R2 2.04976 0.00246 -0.00010 -0.00001 -0.00012 2.04964 R3 2.72862 0.00325 -0.00010 0.00026 0.00015 2.72878 R4 3.78282 -0.04906 0.00000 0.00000 0.00000 3.78282 R5 5.43847 -0.00815 -0.00203 -0.00103 -0.00305 5.43542 R6 2.04723 0.00243 0.00002 0.00008 0.00010 2.04732 R7 2.04592 -0.00002 -0.00002 -0.00003 -0.00005 2.04587 R8 3.84168 -0.04915 0.00000 0.00000 0.00000 3.84168 R9 5.45022 -0.00812 0.00237 0.00102 0.00340 5.45362 R10 2.05738 0.00000 0.00000 -0.00001 -0.00001 2.05738 R11 2.57042 -0.00300 -0.00005 0.00009 0.00003 2.57045 R12 2.71911 0.00193 -0.00004 0.00000 -0.00004 2.71907 R13 2.05794 0.00000 0.00001 -0.00001 0.00000 2.05793 R14 2.71514 0.00188 0.00001 0.00003 0.00004 2.71518 R15 2.05099 -0.00001 0.00003 -0.00002 0.00001 2.05100 R16 2.04456 0.00000 0.00000 -0.00004 -0.00004 2.04453 R17 2.04898 -0.00001 0.00003 -0.00004 -0.00001 2.04897 R18 2.04254 0.00000 0.00001 -0.00001 0.00000 2.04254 A1 1.97479 -0.00016 -0.00005 0.00013 0.00008 1.97487 A2 2.05116 -0.00176 0.00001 0.00006 0.00007 2.05123 A3 2.04589 0.00072 0.00016 -0.00006 0.00009 2.04598 A4 1.23132 -0.01208 0.00068 0.00049 0.00118 1.23250 A5 2.05126 0.00081 0.00003 0.00003 0.00006 2.05132 A6 2.05711 -0.00174 0.00000 0.00002 0.00003 2.05713 A7 1.98121 -0.00021 -0.00020 -0.00005 -0.00025 1.98096 A8 1.23946 -0.01210 -0.00087 -0.00022 -0.00108 1.23838 A9 1.85305 0.00178 -0.00028 0.00006 -0.00023 1.85283 A10 1.76565 0.00134 -0.00034 -0.00013 -0.00047 1.76518 A11 0.97959 -0.00672 0.00055 0.00020 0.00076 0.98035 A12 2.11093 0.00088 -0.00003 -0.00001 -0.00003 2.11090 A13 2.05946 0.00226 0.00003 0.00003 0.00006 2.05952 A14 2.10785 -0.00341 -0.00002 -0.00002 -0.00003 2.10782 A15 1.75326 0.00134 0.00037 0.00015 0.00051 1.75378 A16 1.86066 0.00179 0.00016 0.00064 0.00080 1.86146 A17 0.98674 -0.00676 -0.00059 -0.00043 -0.00101 0.98573 A18 2.10994 0.00092 0.00003 0.00001 0.00004 2.10998 A19 2.10856 -0.00351 0.00001 0.00002 0.00003 2.10858 A20 2.05981 0.00233 -0.00004 0.00002 -0.00002 2.05979 A21 2.06212 -0.00004 0.00017 -0.00039 -0.00022 2.06190 A22 2.06396 0.00003 0.00018 -0.00009 0.00009 2.06405 A23 1.97274 0.00002 -0.00010 0.00028 0.00017 1.97292 A24 2.06793 -0.00002 0.00001 -0.00021 -0.00021 2.06773 A25 2.06973 0.00000 0.00005 -0.00018 -0.00013 2.06960 A26 1.97791 0.00002 -0.00007 0.00016 0.00010 1.97800 D1 -2.27619 0.00241 0.00017 0.00005 0.00022 -2.27597 D2 1.53341 0.00474 0.00001 -0.00014 -0.00014 1.53327 D3 -2.45596 0.00178 0.00210 0.00082 0.00291 -2.45304 D4 0.01668 -0.00002 0.00176 0.00080 0.00256 0.01924 D5 -0.01178 0.00002 0.00224 0.00105 0.00329 -0.00849 D6 2.46085 -0.00177 0.00191 0.00103 0.00294 2.46379 D7 2.93334 -0.00266 -0.00062 -0.00054 -0.00116 2.93218 D8 -1.13179 -0.00014 -0.00096 -0.00058 -0.00154 -1.13333 D9 0.95752 -0.00411 -0.00084 -0.00055 -0.00139 0.95614 D10 -1.52179 -0.00479 -0.00012 0.00003 -0.00008 -1.52187 D11 2.26071 -0.00247 0.00013 0.00002 0.00016 2.26087 D12 1.12260 0.00013 -0.00112 -0.00054 -0.00166 1.12094 D13 -2.94650 0.00267 -0.00082 -0.00016 -0.00099 -2.94749 D14 -0.97456 0.00411 -0.00098 -0.00054 -0.00153 -0.97609 D15 0.00251 0.00000 0.00120 0.00058 0.00178 0.00429 D16 -2.03402 -0.00377 0.00071 -0.00036 0.00035 -2.03367 D17 0.99951 -0.00657 0.00073 0.00016 0.00090 1.00040 D18 2.03936 0.00376 0.00057 0.00055 0.00111 2.04047 D19 0.00282 0.00000 0.00007 -0.00039 -0.00031 0.00251 D20 3.03636 -0.00281 0.00010 0.00013 0.00023 3.03658 D21 -0.99347 0.00659 0.00076 0.00041 0.00116 -0.99230 D22 -3.03000 0.00283 0.00026 -0.00053 -0.00027 -3.03026 D23 0.00353 0.00002 0.00028 -0.00001 0.00028 0.00381 D24 -2.28655 -0.00081 0.00037 -0.00012 0.00025 -2.28630 D25 1.51288 -0.00082 0.00002 0.00009 0.00012 1.51300 D26 2.40282 0.00182 0.00048 -0.00028 0.00020 2.40302 D27 -0.08093 0.00180 0.00013 -0.00006 0.00007 -0.08086 D28 -0.84441 -0.00100 0.00029 -0.00015 0.00015 -0.84427 D29 2.95502 -0.00102 -0.00006 0.00007 0.00002 2.95504 D30 2.26446 0.00080 0.00023 0.00013 0.00037 2.26482 D31 -1.50600 0.00080 0.00021 -0.00020 0.00000 -1.50600 D32 0.83508 0.00100 0.00014 0.00024 0.00038 0.83545 D33 -2.93538 0.00100 0.00011 -0.00010 0.00001 -2.93536 D34 -2.41155 -0.00180 0.00016 0.00074 0.00091 -2.41064 D35 0.10118 -0.00180 0.00014 0.00041 0.00054 0.10173 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004688 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.842374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153741 0.480447 -2.563765 2 1 0 -1.202416 0.997374 -2.615737 3 1 0 -2.947025 0.992495 -3.097542 4 6 0 -2.134322 -0.961734 -2.633697 5 1 0 -2.915830 -1.445885 -3.206927 6 1 0 -1.172279 -1.451452 -2.715757 7 6 0 -3.854032 0.324042 -0.451110 8 1 0 -4.782374 0.872735 -0.301373 9 6 0 -3.845876 -1.035051 -0.506033 10 1 0 -4.768587 -1.604329 -0.403696 11 6 0 -2.659283 1.078854 -0.721631 12 1 0 -1.741496 0.779657 -0.225530 13 1 0 -2.746385 2.150695 -0.840428 14 6 0 -2.643430 -1.751308 -0.830869 15 1 0 -1.726807 -1.481925 -0.318155 16 1 0 -2.714519 -2.806345 -1.054728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083944 0.000000 3 H 1.084624 1.809923 0.000000 4 C 1.444006 2.169534 2.166713 0.000000 5 H 2.169145 3.042172 2.441031 1.083397 0.000000 6 H 2.172234 2.451053 3.044397 1.082628 1.811422 7 C 2.716388 3.488560 2.876298 3.061748 3.406962 8 H 3.490275 4.264729 3.346851 3.977083 4.159595 9 C 3.065015 3.945818 3.410981 2.731619 2.885931 10 H 3.981157 4.937567 4.161537 3.510724 3.363914 11 C 2.001780 2.390970 2.394829 2.845273 3.552016 12 H 2.393077 2.459898 3.122027 2.997670 3.901388 13 H 2.472013 2.620250 2.544848 3.643851 4.308645 14 C 2.867657 3.580158 3.571894 2.032930 2.411045 15 H 3.012630 3.420642 3.916207 2.407987 3.124113 16 H 3.659873 4.380809 4.319529 2.496470 2.554083 6 7 8 9 10 6 H 0.000000 7 C 3.933548 0.000000 8 H 4.925838 1.088717 0.000000 9 C 3.493478 1.360226 2.135079 0.000000 10 H 4.278134 2.134777 2.479215 1.089012 0.000000 11 C 3.548263 1.438870 2.174079 2.433738 3.427786 12 H 3.391620 2.172850 3.043248 2.792895 3.857255 13 H 4.355471 2.171431 2.463537 3.386692 4.287219 14 C 2.409772 2.432458 3.426522 1.436809 2.172642 15 H 2.461082 2.793614 3.857615 2.173810 3.045444 16 H 2.640693 3.385582 4.287097 2.172215 2.467363 11 12 13 14 15 11 C 0.000000 12 H 1.085343 0.000000 13 H 1.081916 1.807664 0.000000 14 C 2.832314 2.754216 3.903373 0.000000 15 H 2.754976 2.263526 3.808968 1.084269 0.000000 16 H 3.899844 3.807067 4.961773 1.080865 1.808924 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 -1.462168 -0.651149 -0.237913 2 1 0 -2.135352 -1.120236 0.470405 3 1 0 -1.441006 -1.150023 -1.200767 4 6 0 -1.394440 0.791266 -0.239583 5 1 0 -1.318551 1.287934 -1.199432 6 1 0 -2.003934 1.327282 0.476858 7 6 0 1.252257 -0.747584 -0.274771 8 1 0 1.888591 -1.346576 -0.924073 9 6 0 1.330918 0.610363 -0.277581 10 1 0 2.030878 1.128541 -0.931410 11 6 0 0.236127 -1.424481 0.486569 12 1 0 0.089131 -1.128930 1.520499 13 1 0 0.096595 -2.485195 0.325452 14 6 0 0.404646 1.402813 0.482986 15 1 0 0.218374 1.130898 1.515946 16 1 0 0.371240 2.468941 0.308271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106401 3.8619306 2.4302766 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 143.4811954356 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000003 -0.000245 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100743386933 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0048 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 -0.014606228 0.017532067 0.053307139 2 1 -0.000004546 -0.000005687 0.000000211 3 1 -0.000003558 -0.000021760 0.000006664 4 6 -0.014538006 -0.022717638 0.051436605 5 1 0.000014685 0.000001975 0.000005748 6 1 -0.000009612 -0.000000285 0.000002896 7 6 0.000038339 -0.000041296 -0.000020988 8 1 0.000004349 0.000000328 0.000009762 9 6 0.000007855 0.000034209 -0.000013260 10 1 0.000005533 -0.000004415 0.000009953 11 6 0.014593680 -0.017309956 -0.053273629 12 1 -0.000002609 -0.000010463 -0.000010184 13 1 0.000002903 -0.000001564 -0.000016586 14 6 0.014503747 0.022533849 -0.051431946 15 1 -0.000007527 0.000005679 0.000001351 16 1 0.000000995 0.000004957 -0.000013734 ------------------------------------------------------------------- Cartesian Forces: Max 0.053307139 RMS 0.016739182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049162641 RMS 0.008490910 Search for a local minimum. Step number 17 out of a maximum of 89 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 8 9 10 11 12 13 14 15 16 17 DE= -2.36D-07 DEPred=-1.84D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.02D-03 DXMaxT set to 7.22D-01 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00206 0.00841 0.00914 0.01725 0.02086 Eigenvalues --- 0.02360 0.02593 0.02807 0.03102 0.03543 Eigenvalues --- 0.03900 0.04664 0.05158 0.06728 0.07637 Eigenvalues --- 0.07966 0.08512 0.08739 0.08992 0.10059 Eigenvalues --- 0.10864 0.11191 0.11804 0.13533 0.14050 Eigenvalues --- 0.14983 0.22127 0.25035 0.26978 0.27148 Eigenvalues --- 0.27259 0.27428 0.27946 0.28220 0.28273 Eigenvalues --- 0.29137 0.41521 0.59554 0.73318 0.76669 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.80161868D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41028 -0.16610 -0.59336 0.27654 0.07264 Iteration 1 RMS(Cart)= 0.00065644 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04836 -0.00001 -0.00008 0.00000 -0.00008 2.04828 R2 2.04964 0.00247 -0.00002 -0.00004 -0.00007 2.04958 R3 2.72878 0.00318 0.00018 0.00020 0.00038 2.72916 R4 3.78282 -0.04907 0.00000 0.00000 0.00000 3.78282 R5 5.43542 -0.00814 -0.00063 -0.00026 -0.00088 5.43454 R6 2.04732 0.00240 -0.00002 -0.00007 -0.00009 2.04723 R7 2.04587 -0.00001 -0.00006 0.00001 -0.00005 2.04582 R8 3.84168 -0.04916 0.00000 0.00000 0.00000 3.84168 R9 5.45362 -0.00814 0.00171 -0.00003 0.00168 5.45530 R10 2.05738 0.00000 0.00002 -0.00001 0.00002 2.05739 R11 2.57045 -0.00304 -0.00007 -0.00002 -0.00009 2.57037 R12 2.71907 0.00197 -0.00006 0.00007 0.00002 2.71909 R13 2.05793 0.00000 0.00001 -0.00001 0.00000 2.05794 R14 2.71518 0.00188 -0.00004 0.00007 0.00003 2.71521 R15 2.05100 0.00000 0.00000 0.00000 -0.00001 2.05099 R16 2.04453 0.00000 -0.00001 0.00001 0.00000 2.04452 R17 2.04897 0.00000 0.00001 -0.00001 0.00000 2.04897 R18 2.04254 0.00000 -0.00001 0.00000 -0.00001 2.04253 A1 1.97487 -0.00015 0.00001 0.00021 0.00022 1.97509 A2 2.05123 -0.00176 0.00003 -0.00008 -0.00005 2.05119 A3 2.04598 0.00071 0.00000 -0.00020 -0.00020 2.04578 A4 1.23250 -0.01210 0.00029 0.00006 0.00036 1.23286 A5 2.05132 0.00081 0.00008 -0.00011 -0.00002 2.05129 A6 2.05713 -0.00176 0.00003 -0.00010 -0.00007 2.05706 A7 1.98096 -0.00019 -0.00021 0.00020 0.00000 1.98095 A8 1.23838 -0.01210 -0.00052 0.00005 -0.00046 1.23792 A9 1.85283 0.00177 0.00023 0.00002 0.00024 1.85307 A10 1.76518 0.00133 -0.00020 -0.00007 -0.00027 1.76491 A11 0.98035 -0.00671 0.00016 0.00017 0.00034 0.98068 A12 2.11090 0.00088 -0.00007 0.00005 -0.00002 2.11088 A13 2.05952 0.00225 -0.00004 -0.00003 -0.00008 2.05944 A14 2.10782 -0.00340 0.00013 0.00000 0.00013 2.10795 A15 1.75378 0.00134 0.00022 0.00001 0.00023 1.75401 A16 1.86146 0.00179 0.00048 0.00004 0.00052 1.86197 A17 0.98573 -0.00676 -0.00050 -0.00006 -0.00056 0.98517 A18 2.10998 0.00091 0.00003 0.00003 0.00006 2.11004 A19 2.10858 -0.00351 0.00003 -0.00001 0.00002 2.10860 A20 2.05979 0.00233 -0.00003 -0.00002 -0.00005 2.05974 A21 2.06190 -0.00001 -0.00010 0.00013 0.00003 2.06193 A22 2.06405 0.00001 0.00003 0.00007 0.00010 2.06415 A23 1.97292 0.00000 0.00016 -0.00007 0.00009 1.97301 A24 2.06773 -0.00001 -0.00013 -0.00006 -0.00018 2.06755 A25 2.06960 0.00001 0.00006 -0.00004 0.00001 2.06961 A26 1.97800 0.00001 0.00008 0.00001 0.00010 1.97810 D1 -2.27597 0.00243 0.00009 -0.00011 -0.00003 -2.27600 D2 1.53327 0.00476 0.00002 0.00001 0.00003 1.53330 D3 -2.45304 0.00177 0.00115 0.00008 0.00123 -2.45181 D4 0.01924 -0.00002 0.00093 0.00015 0.00109 0.02033 D5 -0.00849 0.00000 0.00121 0.00006 0.00127 -0.00722 D6 2.46379 -0.00178 0.00099 0.00013 0.00113 2.46492 D7 2.93218 -0.00265 -0.00058 -0.00038 -0.00097 2.93122 D8 -1.13333 -0.00013 -0.00066 -0.00036 -0.00101 -1.13434 D9 0.95614 -0.00410 -0.00039 -0.00034 -0.00073 0.95541 D10 -1.52187 -0.00479 -0.00008 0.00009 0.00001 -1.52186 D11 2.26087 -0.00247 0.00004 0.00013 0.00017 2.26104 D12 1.12094 0.00015 -0.00071 -0.00006 -0.00077 1.12017 D13 -2.94749 0.00268 -0.00034 0.00000 -0.00035 -2.94783 D14 -0.97609 0.00412 -0.00068 -0.00005 -0.00074 -0.97683 D15 0.00429 0.00001 0.00072 0.00018 0.00090 0.00519 D16 -2.03367 -0.00375 -0.00007 0.00010 0.00004 -2.03363 D17 1.00040 -0.00656 0.00026 0.00011 0.00038 1.00079 D18 2.04047 0.00377 0.00083 0.00017 0.00099 2.04146 D19 0.00251 0.00000 0.00003 0.00009 0.00013 0.00264 D20 3.03658 -0.00281 0.00037 0.00010 0.00047 3.03706 D21 -0.99230 0.00659 0.00067 0.00002 0.00068 -0.99162 D22 -3.03026 0.00283 -0.00012 -0.00006 -0.00018 -3.03045 D23 0.00381 0.00002 0.00021 -0.00005 0.00016 0.00397 D24 -2.28630 -0.00080 0.00032 0.00006 0.00037 -2.28593 D25 1.51300 -0.00082 0.00013 -0.00013 0.00000 1.51300 D26 2.40302 0.00182 -0.00010 -0.00007 -0.00017 2.40285 D27 -0.08086 0.00180 -0.00028 -0.00026 -0.00055 -0.08141 D28 -0.84427 -0.00100 0.00005 0.00008 0.00013 -0.84413 D29 2.95504 -0.00101 -0.00013 -0.00011 -0.00024 2.95480 D30 2.26482 0.00080 0.00009 0.00025 0.00034 2.26516 D31 -1.50600 0.00080 0.00014 0.00011 0.00026 -1.50574 D32 0.83545 0.00101 0.00015 0.00027 0.00042 0.83587 D33 -2.93536 0.00101 0.00020 0.00013 0.00034 -2.93503 D34 -2.41064 -0.00180 0.00048 0.00028 0.00076 -2.40988 D35 0.10173 -0.00179 0.00053 0.00014 0.00068 0.10240 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002394 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-7.365169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154036 0.480594 -2.563903 2 1 0 -1.203055 0.998014 -2.616405 3 1 0 -2.947940 0.991857 -3.097441 4 6 0 -2.133788 -0.961789 -2.633576 5 1 0 -2.914563 -1.446412 -3.207311 6 1 0 -1.171417 -1.450921 -2.714933 7 6 0 -3.853908 0.324134 -0.450975 8 1 0 -4.782076 0.872993 -0.300698 9 6 0 -3.846074 -1.034907 -0.506071 10 1 0 -4.768840 -1.604050 -0.403467 11 6 0 -2.659125 1.078870 -0.721602 12 1 0 -1.741234 0.779446 -0.225837 13 1 0 -2.746066 2.150717 -0.840454 14 6 0 -2.643807 -1.751438 -0.831040 15 1 0 -1.727278 -1.482482 -0.317932 16 1 0 -2.715199 -2.806357 -1.055337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083902 0.000000 3 H 1.084590 1.809988 0.000000 4 C 1.444207 2.169650 2.166736 0.000000 5 H 2.169269 3.041981 2.440972 1.083347 0.000000 6 H 2.172349 2.451120 3.044587 1.082602 1.811357 7 C 2.716342 3.488584 2.875833 3.062051 3.408018 8 H 3.490368 4.264682 3.346633 3.977710 4.161206 9 C 3.065030 3.946114 3.410221 2.731949 2.886822 10 H 3.981259 4.937879 4.160758 3.511323 3.365224 11 C 2.001780 2.391015 2.394910 2.845332 3.552611 12 H 2.392963 2.460127 3.122077 2.997199 3.901324 13 H 2.471859 2.619849 2.545132 3.643880 4.309262 14 C 2.867867 3.580891 3.571378 2.032930 2.411019 15 H 3.013334 3.422082 3.916381 2.408024 3.124013 16 H 3.659881 4.381409 4.318656 2.496259 2.553465 6 7 8 9 10 6 H 0.000000 7 C 3.933457 0.000000 8 H 4.926049 1.088726 0.000000 9 C 3.493698 1.360179 2.135032 0.000000 10 H 4.278759 2.134771 2.479209 1.089013 0.000000 11 C 3.547744 1.438879 2.174043 2.433794 3.427851 12 H 3.390403 2.172875 3.043201 2.792983 3.857331 13 H 4.354880 2.171500 2.463584 3.386742 4.287288 14 C 2.409834 2.432446 3.426528 1.436826 2.172627 15 H 2.460812 2.793584 3.857505 2.173710 3.045191 16 H 2.640971 3.385540 4.287083 2.172236 2.467371 11 12 13 14 15 11 C 0.000000 12 H 1.085339 0.000000 13 H 1.081915 1.807712 0.000000 14 C 2.832465 2.754321 3.903506 0.000000 15 H 2.755324 2.263845 3.809342 1.084270 0.000000 16 H 3.899938 3.807185 4.961825 1.080861 1.808978 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 -1.461970 -0.651549 -0.238300 2 1 0 -2.135339 -1.121250 0.469371 3 1 0 -1.440035 -1.149651 -1.201497 4 6 0 -1.394809 0.791095 -0.239102 5 1 0 -1.319781 1.288355 -1.198656 6 1 0 -2.004138 1.326341 0.478015 7 6 0 1.252437 -0.747408 -0.274562 8 1 0 1.889211 -1.346458 -0.923394 9 6 0 1.330892 0.610503 -0.277683 10 1 0 2.031007 1.128680 -0.931350 11 6 0 0.236312 -1.424440 0.486681 12 1 0 0.088915 -1.128694 1.520494 13 1 0 0.096849 -2.485170 0.325616 14 6 0 0.404471 1.403026 0.482659 15 1 0 0.218620 1.131427 1.515778 16 1 0 0.370696 2.469059 0.307468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105311 3.8617205 2.4300204 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 143.4792070904 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000006 -0.000092 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100743297869 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0048 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 -0.014616314 0.017373336 0.053336371 2 1 0.000002172 0.000000048 -0.000000860 3 1 -0.000003426 -0.000007012 -0.000003764 4 6 -0.014564144 -0.022587936 0.051474395 5 1 -0.000002632 0.000000602 -0.000000781 6 1 -0.000000428 0.000000433 0.000000855 7 6 0.000019602 -0.000004421 0.000003922 8 1 0.000001078 0.000000844 -0.000000574 9 6 0.000008475 0.000008165 -0.000009259 10 1 0.000001453 -0.000000973 0.000001733 11 6 0.014612532 -0.017325043 -0.053337659 12 1 -0.000006574 -0.000004762 0.000002657 13 1 -0.000003169 -0.000003043 -0.000001062 14 6 0.014551590 0.022548377 -0.051459579 15 1 -0.000000896 0.000000342 -0.000003439 16 1 0.000000681 0.000001043 -0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.053337659 RMS 0.016745047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049185151 RMS 0.008494509 Search for a local minimum. Step number 18 out of a maximum of 89 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 8 9 10 11 12 13 14 15 16 17 18 DE= -8.91D-08 DEPred=-7.37D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.40D-03 DXMaxT set to 7.22D-01 ITU= 0 0 0 0 0 1 -1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00228 0.00797 0.00897 0.01666 0.02092 Eigenvalues --- 0.02338 0.02606 0.02809 0.03203 0.03576 Eigenvalues --- 0.03916 0.04693 0.05121 0.06788 0.07544 Eigenvalues --- 0.07884 0.08525 0.08731 0.09003 0.10172 Eigenvalues --- 0.10848 0.11050 0.11812 0.13681 0.14192 Eigenvalues --- 0.14976 0.22049 0.25037 0.26971 0.27145 Eigenvalues --- 0.27228 0.27431 0.27949 0.28222 0.28317 Eigenvalues --- 0.28803 0.38768 0.54537 0.70206 0.73673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.80265737D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05955 0.05281 -0.13993 -0.03960 0.06717 Iteration 1 RMS(Cart)= 0.00009415 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04828 0.00000 -0.00002 0.00000 -0.00001 2.04826 R2 2.04958 0.00248 -0.00001 0.00000 -0.00001 2.04957 R3 2.72916 0.00305 0.00007 0.00004 0.00011 2.72927 R4 3.78282 -0.04909 0.00000 0.00000 0.00000 3.78282 R5 5.43454 -0.00815 0.00003 -0.00001 0.00003 5.43456 R6 2.04723 0.00243 -0.00001 0.00001 0.00000 2.04723 R7 2.04582 0.00000 -0.00002 0.00000 -0.00001 2.04581 R8 3.84168 -0.04919 0.00000 0.00000 0.00000 3.84168 R9 5.45530 -0.00815 0.00021 -0.00002 0.00020 5.45550 R10 2.05739 0.00000 0.00000 0.00000 0.00001 2.05740 R11 2.57037 -0.00302 -0.00001 -0.00004 -0.00004 2.57032 R12 2.71909 0.00198 -0.00001 0.00000 -0.00001 2.71908 R13 2.05794 0.00000 0.00000 0.00000 0.00001 2.05794 R14 2.71521 0.00191 -0.00001 0.00001 0.00000 2.71520 R15 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R16 2.04452 0.00000 -0.00001 -0.00001 -0.00001 2.04451 R17 2.04897 0.00000 0.00000 0.00000 -0.00001 2.04897 R18 2.04253 0.00000 0.00000 0.00001 0.00000 2.04253 A1 1.97509 -0.00016 0.00002 0.00005 0.00007 1.97516 A2 2.05119 -0.00177 0.00000 0.00000 0.00001 2.05119 A3 2.04578 0.00072 -0.00002 -0.00007 -0.00009 2.04569 A4 1.23286 -0.01211 0.00002 -0.00002 0.00002 1.23288 A5 2.05129 0.00081 0.00001 -0.00006 -0.00005 2.05124 A6 2.05706 -0.00177 0.00000 -0.00003 -0.00002 2.05704 A7 1.98095 -0.00018 -0.00003 0.00005 0.00002 1.98098 A8 1.23792 -0.01211 -0.00005 -0.00004 -0.00008 1.23784 A9 1.85307 0.00177 0.00008 -0.00005 0.00004 1.85311 A10 1.76491 0.00132 -0.00002 -0.00004 -0.00006 1.76485 A11 0.98068 -0.00670 -0.00002 0.00003 0.00002 0.98071 A12 2.11088 0.00089 -0.00001 0.00001 0.00000 2.11088 A13 2.05944 0.00226 -0.00001 -0.00002 -0.00003 2.05941 A14 2.10795 -0.00342 0.00003 0.00000 0.00003 2.10798 A15 1.75401 0.00133 0.00002 0.00001 0.00003 1.75404 A16 1.86197 0.00179 0.00013 -0.00001 0.00011 1.86208 A17 0.98517 -0.00675 -0.00007 0.00002 -0.00004 0.98513 A18 2.11004 0.00091 0.00001 0.00001 0.00001 2.11005 A19 2.10860 -0.00351 0.00001 0.00002 0.00003 2.10864 A20 2.05974 0.00234 -0.00001 -0.00002 -0.00003 2.05971 A21 2.06193 -0.00001 -0.00005 -0.00008 -0.00013 2.06180 A22 2.06415 0.00000 0.00000 -0.00004 -0.00003 2.06412 A23 1.97301 0.00001 0.00005 0.00004 0.00009 1.97309 A24 2.06755 0.00000 -0.00005 0.00008 0.00003 2.06758 A25 2.06961 0.00000 0.00000 0.00003 0.00003 2.06964 A26 1.97810 0.00000 0.00004 -0.00003 0.00000 1.97810 D1 -2.27600 0.00244 -0.00001 -0.00003 -0.00005 -2.27604 D2 1.53330 0.00478 -0.00001 -0.00002 -0.00004 1.53326 D3 -2.45181 0.00177 0.00011 0.00007 0.00018 -2.45163 D4 0.02033 -0.00002 0.00008 0.00003 0.00011 0.02044 D5 -0.00722 0.00000 0.00012 0.00008 0.00019 -0.00703 D6 2.46492 -0.00179 0.00009 0.00003 0.00013 2.46505 D7 2.93122 -0.00264 -0.00009 -0.00009 -0.00018 2.93103 D8 -1.13434 -0.00012 -0.00008 -0.00012 -0.00020 -1.13454 D9 0.95541 -0.00410 -0.00003 -0.00010 -0.00013 0.95528 D10 -1.52186 -0.00480 -0.00002 -0.00004 -0.00005 -1.52191 D11 2.26104 -0.00247 0.00000 0.00003 0.00003 2.26107 D12 1.12017 0.00015 -0.00006 0.00001 -0.00005 1.12012 D13 -2.94783 0.00268 0.00001 0.00002 0.00002 -2.94781 D14 -0.97683 0.00412 -0.00008 0.00000 -0.00008 -0.97691 D15 0.00519 0.00002 0.00006 0.00005 0.00011 0.00530 D16 -2.03363 -0.00374 -0.00011 0.00005 -0.00006 -2.03369 D17 1.00079 -0.00656 -0.00001 0.00007 0.00007 1.00086 D18 2.04146 0.00376 0.00015 -0.00004 0.00011 2.04158 D19 0.00264 0.00000 -0.00002 -0.00003 -0.00006 0.00258 D20 3.03706 -0.00282 0.00008 -0.00001 0.00007 3.03713 D21 -0.99162 0.00659 0.00010 0.00003 0.00012 -0.99150 D22 -3.03045 0.00283 -0.00008 0.00003 -0.00005 -3.03049 D23 0.00397 0.00001 0.00002 0.00006 0.00008 0.00405 D24 -2.28593 -0.00081 0.00003 -0.00008 -0.00005 -2.28598 D25 1.51300 -0.00081 0.00000 0.00004 0.00005 1.51305 D26 2.40285 0.00181 -0.00008 -0.00004 -0.00013 2.40272 D27 -0.08141 0.00181 -0.00011 0.00008 -0.00003 -0.08144 D28 -0.84413 -0.00101 -0.00003 -0.00011 -0.00013 -0.84427 D29 2.95480 -0.00101 -0.00005 0.00001 -0.00004 2.95476 D30 2.26516 0.00079 0.00001 -0.00003 -0.00002 2.26515 D31 -1.50574 0.00080 0.00001 0.00008 0.00009 -1.50565 D32 0.83587 0.00101 0.00005 -0.00005 0.00000 0.83587 D33 -2.93503 0.00101 0.00004 0.00007 0.00010 -2.93492 D34 -2.40988 -0.00180 0.00015 -0.00002 0.00012 -2.40976 D35 0.10240 -0.00180 0.00014 0.00009 0.00023 0.10263 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-6.817243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0025 ! ! R3 R(1,4) 1.4442 -DE/DX = 0.003 ! ! R4 R(1,11) 2.0018 -DE/DX = -0.0491 ! ! R5 R(3,7) 2.8758 -DE/DX = -0.0082 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0024 ! ! R7 R(4,6) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0329 -DE/DX = -0.0492 ! ! R9 R(5,9) 2.8868 -DE/DX = -0.0081 ! ! R10 R(7,8) 1.0887 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3602 -DE/DX = -0.003 ! ! R12 R(7,11) 1.4389 -DE/DX = 0.002 ! ! R13 R(9,10) 1.089 -DE/DX = 0.0 ! ! R14 R(9,14) 1.4368 -DE/DX = 0.0019 ! ! R15 R(11,12) 1.0853 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0819 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0843 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1642 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 117.5244 -DE/DX = -0.0018 ! ! A3 A(3,1,4) 117.2145 -DE/DX = 0.0007 ! ! A4 A(1,3,7) 70.6375 -DE/DX = -0.0121 ! ! A5 A(1,4,5) 117.5304 -DE/DX = 0.0008 ! ! A6 A(1,4,6) 117.8611 -DE/DX = -0.0018 ! ! A7 A(5,4,6) 113.5004 -DE/DX = -0.0002 ! ! A8 A(4,5,9) 70.9278 -DE/DX = -0.0121 ! ! A9 A(3,7,8) 106.1731 -DE/DX = 0.0018 ! ! A10 A(3,7,9) 101.122 -DE/DX = 0.0013 ! ! A11 A(3,7,11) 56.189 -DE/DX = -0.0067 ! ! A12 A(8,7,9) 120.9446 -DE/DX = 0.0009 ! ! A13 A(8,7,11) 117.9973 -DE/DX = 0.0023 ! ! A14 A(9,7,11) 120.7765 -DE/DX = -0.0034 ! ! A15 A(5,9,7) 100.4972 -DE/DX = 0.0013 ! ! A16 A(5,9,10) 106.6833 -DE/DX = 0.0018 ! ! A17 A(5,9,14) 56.4463 -DE/DX = -0.0068 ! ! A18 A(7,9,10) 120.8965 -DE/DX = 0.0009 ! ! A19 A(7,9,14) 120.8141 -DE/DX = -0.0035 ! ! A20 A(10,9,14) 118.0146 -DE/DX = 0.0023 ! ! A21 A(7,11,12) 118.1399 -DE/DX = 0.0 ! ! A22 A(7,11,13) 118.2673 -DE/DX = 0.0 ! ! A23 A(12,11,13) 113.0449 -DE/DX = 0.0 ! ! A24 A(9,14,15) 118.4616 -DE/DX = 0.0 ! ! A25 A(9,14,16) 118.5801 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3368 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -130.4051 -DE/DX = 0.0024 ! ! D2 D(4,1,3,7) 87.8513 -DE/DX = 0.0048 ! ! D3 D(2,1,4,5) -140.4784 -DE/DX = 0.0018 ! ! D4 D(2,1,4,6) 1.1649 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.4136 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 141.2297 -DE/DX = -0.0018 ! ! D7 D(1,3,7,8) 167.9463 -DE/DX = -0.0026 ! ! D8 D(1,3,7,9) -64.993 -DE/DX = -0.0001 ! ! D9 D(1,3,7,11) 54.7407 -DE/DX = -0.0041 ! ! D10 D(1,4,5,9) -87.1961 -DE/DX = -0.0048 ! ! D11 D(6,4,5,9) 129.548 -DE/DX = -0.0025 ! ! D12 D(4,5,9,7) 64.181 -DE/DX = 0.0001 ! ! D13 D(4,5,9,10) -168.8984 -DE/DX = 0.0027 ! ! D14 D(4,5,9,14) -55.9681 -DE/DX = 0.0041 ! ! D15 D(3,7,9,5) 0.2975 -DE/DX = 0.0 ! ! D16 D(3,7,9,10) -116.5185 -DE/DX = -0.0037 ! ! D17 D(3,7,9,14) 57.3408 -DE/DX = -0.0066 ! ! D18 D(8,7,9,5) 116.9673 -DE/DX = 0.0038 ! ! D19 D(8,7,9,10) 0.1512 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 174.0105 -DE/DX = -0.0028 ! ! D21 D(11,7,9,5) -56.8157 -DE/DX = 0.0066 ! ! D22 D(11,7,9,10) -173.6318 -DE/DX = 0.0028 ! ! D23 D(11,7,9,14) 0.2275 -DE/DX = 0.0 ! ! D24 D(3,7,11,12) -130.974 -DE/DX = -0.0008 ! ! D25 D(3,7,11,13) 86.6885 -DE/DX = -0.0008 ! ! D26 D(8,7,11,12) 137.673 -DE/DX = 0.0018 ! ! D27 D(8,7,11,13) -4.6645 -DE/DX = 0.0018 ! ! D28 D(9,7,11,12) -48.3651 -DE/DX = -0.001 ! ! D29 D(9,7,11,13) 169.2974 -DE/DX = -0.001 ! ! D30 D(5,9,14,15) 129.7842 -DE/DX = 0.0008 ! ! D31 D(5,9,14,16) -86.2726 -DE/DX = 0.0008 ! ! D32 D(7,9,14,15) 47.8921 -DE/DX = 0.001 ! ! D33 D(7,9,14,16) -168.1647 -DE/DX = 0.001 ! ! D34 D(10,9,14,15) -138.0759 -DE/DX = -0.0018 ! ! D35 D(10,9,14,16) 5.8672 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154036 0.480594 -2.563903 2 1 0 -1.203055 0.998014 -2.616405 3 1 0 -2.947940 0.991857 -3.097441 4 6 0 -2.133788 -0.961789 -2.633576 5 1 0 -2.914563 -1.446412 -3.207311 6 1 0 -1.171417 -1.450921 -2.714933 7 6 0 -3.853908 0.324134 -0.450975 8 1 0 -4.782076 0.872993 -0.300698 9 6 0 -3.846074 -1.034907 -0.506071 10 1 0 -4.768840 -1.604050 -0.403467 11 6 0 -2.659125 1.078870 -0.721602 12 1 0 -1.741234 0.779446 -0.225837 13 1 0 -2.746066 2.150717 -0.840454 14 6 0 -2.643807 -1.751438 -0.831040 15 1 0 -1.727278 -1.482482 -0.317932 16 1 0 -2.715199 -2.806357 -1.055337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083902 0.000000 3 H 1.084590 1.809988 0.000000 4 C 1.444207 2.169650 2.166736 0.000000 5 H 2.169269 3.041981 2.440972 1.083347 0.000000 6 H 2.172349 2.451120 3.044587 1.082602 1.811357 7 C 2.716342 3.488584 2.875833 3.062051 3.408018 8 H 3.490368 4.264682 3.346633 3.977710 4.161206 9 C 3.065030 3.946114 3.410221 2.731949 2.886822 10 H 3.981259 4.937879 4.160758 3.511323 3.365224 11 C 2.001780 2.391015 2.394910 2.845332 3.552611 12 H 2.392963 2.460127 3.122077 2.997199 3.901324 13 H 2.471859 2.619849 2.545132 3.643880 4.309262 14 C 2.867867 3.580891 3.571378 2.032930 2.411019 15 H 3.013334 3.422082 3.916381 2.408024 3.124013 16 H 3.659881 4.381409 4.318656 2.496259 2.553465 6 7 8 9 10 6 H 0.000000 7 C 3.933457 0.000000 8 H 4.926049 1.088726 0.000000 9 C 3.493698 1.360179 2.135032 0.000000 10 H 4.278759 2.134771 2.479209 1.089013 0.000000 11 C 3.547744 1.438879 2.174043 2.433794 3.427851 12 H 3.390403 2.172875 3.043201 2.792983 3.857331 13 H 4.354880 2.171500 2.463584 3.386742 4.287288 14 C 2.409834 2.432446 3.426528 1.436826 2.172627 15 H 2.460812 2.793584 3.857505 2.173710 3.045191 16 H 2.640971 3.385540 4.287083 2.172236 2.467371 11 12 13 14 15 11 C 0.000000 12 H 1.085339 0.000000 13 H 1.081915 1.807712 0.000000 14 C 2.832465 2.754321 3.903506 0.000000 15 H 2.755324 2.263845 3.809342 1.084270 0.000000 16 H 3.899938 3.807185 4.961825 1.080861 1.808978 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 -1.461970 -0.651549 -0.238300 2 1 0 -2.135339 -1.121250 0.469371 3 1 0 -1.440035 -1.149651 -1.201497 4 6 0 -1.394809 0.791095 -0.239102 5 1 0 -1.319781 1.288355 -1.198656 6 1 0 -2.004138 1.326341 0.478015 7 6 0 1.252437 -0.747408 -0.274562 8 1 0 1.889211 -1.346458 -0.923394 9 6 0 1.330892 0.610503 -0.277683 10 1 0 2.031007 1.128680 -0.931350 11 6 0 0.236312 -1.424440 0.486681 12 1 0 0.088915 -1.128694 1.520494 13 1 0 0.096849 -2.485170 0.325616 14 6 0 0.404471 1.403026 0.482659 15 1 0 0.218620 1.131427 1.515778 16 1 0 0.370696 2.469059 0.307468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105311 3.8617205 2.4300204 ********************************************************************** 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 -- -1.04379 -0.94451 -0.91175 -0.80680 -0.74949 Alpha occ. eigenvalues -- -0.65166 -0.61241 -0.58314 -0.51854 -0.50416 Alpha occ. eigenvalues -- -0.49523 -0.47247 -0.46042 -0.43476 -0.42907 Alpha occ. eigenvalues -- -0.33561 -0.32943 Alpha virt. eigenvalues -- 0.03179 0.03549 0.10181 0.18236 0.18876 Alpha virt. eigenvalues -- 0.19415 0.21137 0.21592 0.21793 0.22908 Alpha virt. eigenvalues -- 0.23276 0.23520 0.23897 0.24091 0.24231 Alpha virt. eigenvalues -- 0.24252 0.24864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258494 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869299 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259520 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863512 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869377 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862407 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156224 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862559 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258064 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857300 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.870663 0.000000 0.000000 0.000000 14 C 0.000000 4.262286 0.000000 0.000000 15 H 0.000000 0.000000 0.856944 0.000000 16 H 0.000000 0.000000 0.000000 0.870131 Mulliken charges: 1 1 C -0.258494 2 H 0.130701 3 H 0.136394 4 C -0.259520 5 H 0.136488 6 H 0.130623 7 C -0.159615 8 H 0.137593 9 C -0.156224 10 H 0.137441 11 C -0.258064 12 H 0.142700 13 H 0.129337 14 C -0.262286 15 H 0.143056 16 H 0.129869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008600 4 C 0.007591 7 C -0.022022 9 C -0.018783 11 C 0.013973 14 C 0.010640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5890 Y= 0.0166 Z= 0.1020 Tot= 0.5980 N-N= 1.434792070904D+02 E-N=-2.452125112941D+02 KE=-2.097788980827D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C6H10|KS5214|22-Nov-2016| 0||# opt=(calcfc,modredundant,noeigen) freq pm6 integral=grid=ultrafin e||Title Card Required||0,1|C,-2.1540358516,0.4805944792,-2.5639033749 |H,-1.2030551334,0.99801381,-2.6164048191|H,-2.9479396992,0.9918572403 ,-3.097440575|C,-2.1337875213,-0.9617885781,-2.6335762456|H,-2.9145632 737,-1.446412138,-3.207310502|H,-1.1714170681,-1.450920814,-2.71493344 89|C,-3.8539077542,0.3241336081,-0.45097483|H,-4.7820755147,0.87299324 04,-0.3006982251|C,-3.8460735708,-1.0349066134,-0.5060714529|H,-4.7688 396086,-1.6040497357,-0.4034668251|C,-2.6591248454,1.0788700796,-0.721 6022701|H,-1.7412340804,0.779445908,-0.2258368306|H,-2.7460658344,2.15 07165179,-0.8404538913|C,-2.6438065344,-1.7514383029,-0.8310395074|H,- 1.7272781479,-1.4824819361,-0.3179315596|H,-2.7151987119,-2.8063570753 ,-1.0553372824||Version=EM64W-G09RevD.01|State=1-A|HF=0.1007433|RMSD=5 .692e-009|RMSF=1.675e-002|Dipole=0.1742215,0.0143429,-0.1574427|PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 13:20:06 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1540358516,0.4805944792,-2.5639033749 H,0,-1.2030551334,0.99801381,-2.6164048191 H,0,-2.9479396992,0.9918572403,-3.097440575 C,0,-2.1337875213,-0.9617885781,-2.6335762456 H,0,-2.9145632737,-1.446412138,-3.207310502 H,0,-1.1714170681,-1.450920814,-2.7149334489 C,0,-3.8539077542,0.3241336081,-0.45097483 H,0,-4.7820755147,0.8729932404,-0.3006982251 C,0,-3.8460735708,-1.0349066134,-0.5060714529 H,0,-4.7688396086,-1.6040497357,-0.4034668251 C,0,-2.6591248454,1.0788700796,-0.7216022701 H,0,-1.7412340804,0.779445908,-0.2258368306 H,0,-2.7460658344,2.1507165179,-0.8404538913 C,0,-2.6438065344,-1.7514383029,-0.8310395074 H,0,-1.7272781479,-1.4824819361,-0.3179315596 H,0,-2.7151987119,-2.8063570753,-1.0553372824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0846 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4442 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0018 frozen, calculate D2E/DX2 analyt! ! R5 R(3,7) 2.8758 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0826 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.0329 frozen, calculate D2E/DX2 analyt! ! R9 R(5,9) 2.8868 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0887 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.3602 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.4389 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.089 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.4368 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0853 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0843 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1642 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.5244 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.2145 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 70.6375 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.5304 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 117.8611 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.5004 calculate D2E/DX2 analytically ! ! A8 A(4,5,9) 70.9278 calculate D2E/DX2 analytically ! ! A9 A(3,7,8) 106.1731 calculate D2E/DX2 analytically ! ! A10 A(3,7,9) 101.122 calculate D2E/DX2 analytically ! ! A11 A(3,7,11) 56.189 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 120.9446 calculate D2E/DX2 analytically ! ! A13 A(8,7,11) 117.9973 calculate D2E/DX2 analytically ! ! A14 A(9,7,11) 120.7765 calculate D2E/DX2 analytically ! ! A15 A(5,9,7) 100.4972 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 106.6833 calculate D2E/DX2 analytically ! ! A17 A(5,9,14) 56.4463 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 120.8965 calculate D2E/DX2 analytically ! ! A19 A(7,9,14) 120.8141 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.0146 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 118.1399 calculate D2E/DX2 analytically ! ! A22 A(7,11,13) 118.2673 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 113.0449 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 118.4616 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 118.5801 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3368 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) -130.4051 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,7) 87.8513 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -140.4784 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 1.1649 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.4136 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 141.2297 calculate D2E/DX2 analytically ! ! D7 D(1,3,7,8) 167.9463 calculate D2E/DX2 analytically ! ! D8 D(1,3,7,9) -64.993 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,11) 54.7407 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,9) -87.1961 calculate D2E/DX2 analytically ! ! D11 D(6,4,5,9) 129.548 calculate D2E/DX2 analytically ! ! D12 D(4,5,9,7) 64.181 calculate D2E/DX2 analytically ! ! D13 D(4,5,9,10) -168.8984 calculate D2E/DX2 analytically ! ! D14 D(4,5,9,14) -55.9681 calculate D2E/DX2 analytically ! ! D15 D(3,7,9,5) 0.2975 calculate D2E/DX2 analytically ! ! D16 D(3,7,9,10) -116.5185 calculate D2E/DX2 analytically ! ! D17 D(3,7,9,14) 57.3408 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,5) 116.9673 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 0.1512 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 174.0105 calculate D2E/DX2 analytically ! ! D21 D(11,7,9,5) -56.8157 calculate D2E/DX2 analytically ! ! D22 D(11,7,9,10) -173.6318 calculate D2E/DX2 analytically ! ! D23 D(11,7,9,14) 0.2275 calculate D2E/DX2 analytically ! ! D24 D(3,7,11,12) -130.974 calculate D2E/DX2 analytically ! ! D25 D(3,7,11,13) 86.6885 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,12) 137.673 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,13) -4.6645 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) -48.3651 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) 169.2974 calculate D2E/DX2 analytically ! ! D30 D(5,9,14,15) 129.7842 calculate D2E/DX2 analytically ! ! D31 D(5,9,14,16) -86.2726 calculate D2E/DX2 analytically ! ! D32 D(7,9,14,15) 47.8921 calculate D2E/DX2 analytically ! ! D33 D(7,9,14,16) -168.1647 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,15) -138.0759 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,16) 5.8672 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 -2.154036 0.480594 -2.563903 2 1 0 -1.203055 0.998014 -2.616405 3 1 0 -2.947940 0.991857 -3.097441 4 6 0 -2.133788 -0.961789 -2.633576 5 1 0 -2.914563 -1.446412 -3.207311 6 1 0 -1.171417 -1.450921 -2.714933 7 6 0 -3.853908 0.324134 -0.450975 8 1 0 -4.782076 0.872993 -0.300698 9 6 0 -3.846074 -1.034907 -0.506071 10 1 0 -4.768840 -1.604050 -0.403467 11 6 0 -2.659125 1.078870 -0.721602 12 1 0 -1.741234 0.779446 -0.225837 13 1 0 -2.746066 2.150717 -0.840454 14 6 0 -2.643807 -1.751438 -0.831040 15 1 0 -1.727278 -1.482482 -0.317932 16 1 0 -2.715199 -2.806357 -1.055337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083902 0.000000 3 H 1.084590 1.809988 0.000000 4 C 1.444207 2.169650 2.166736 0.000000 5 H 2.169269 3.041981 2.440972 1.083347 0.000000 6 H 2.172349 2.451120 3.044587 1.082602 1.811357 7 C 2.716342 3.488584 2.875833 3.062051 3.408018 8 H 3.490368 4.264682 3.346633 3.977710 4.161206 9 C 3.065030 3.946114 3.410221 2.731949 2.886822 10 H 3.981259 4.937879 4.160758 3.511323 3.365224 11 C 2.001780 2.391015 2.394910 2.845332 3.552611 12 H 2.392963 2.460127 3.122077 2.997199 3.901324 13 H 2.471859 2.619849 2.545132 3.643880 4.309262 14 C 2.867867 3.580891 3.571378 2.032930 2.411019 15 H 3.013334 3.422082 3.916381 2.408024 3.124013 16 H 3.659881 4.381409 4.318656 2.496259 2.553465 6 7 8 9 10 6 H 0.000000 7 C 3.933457 0.000000 8 H 4.926049 1.088726 0.000000 9 C 3.493698 1.360179 2.135032 0.000000 10 H 4.278759 2.134771 2.479209 1.089013 0.000000 11 C 3.547744 1.438879 2.174043 2.433794 3.427851 12 H 3.390403 2.172875 3.043201 2.792983 3.857331 13 H 4.354880 2.171500 2.463584 3.386742 4.287288 14 C 2.409834 2.432446 3.426528 1.436826 2.172627 15 H 2.460812 2.793584 3.857505 2.173710 3.045191 16 H 2.640971 3.385540 4.287083 2.172236 2.467371 11 12 13 14 15 11 C 0.000000 12 H 1.085339 0.000000 13 H 1.081915 1.807712 0.000000 14 C 2.832465 2.754321 3.903506 0.000000 15 H 2.755324 2.263845 3.809342 1.084270 0.000000 16 H 3.899938 3.807185 4.961825 1.080861 1.808978 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 -1.461970 -0.651549 -0.238300 2 1 0 -2.135339 -1.121250 0.469371 3 1 0 -1.440035 -1.149651 -1.201497 4 6 0 -1.394809 0.791095 -0.239102 5 1 0 -1.319781 1.288355 -1.198656 6 1 0 -2.004138 1.326341 0.478015 7 6 0 1.252437 -0.747408 -0.274562 8 1 0 1.889211 -1.346458 -0.923394 9 6 0 1.330892 0.610503 -0.277683 10 1 0 2.031007 1.128680 -0.931350 11 6 0 0.236312 -1.424440 0.486681 12 1 0 0.088915 -1.128694 1.520494 13 1 0 0.096849 -2.485170 0.325616 14 6 0 0.404471 1.403026 0.482659 15 1 0 0.218620 1.131427 1.515778 16 1 0 0.370696 2.469059 0.307468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105311 3.8617205 2.4300204 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 143.4792070904 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 1\Cycloaddition-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100743297869 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=3.00D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.22D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.97D-03 Max=3.46D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=6.95D-04 Max=4.54D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.48D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.27D-05 Max=3.14D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.80D-06 Max=5.60D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=8.27D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=1.09D-07 Max=7.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=8.57D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.54 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 -- -1.04379 -0.94451 -0.91175 -0.80680 -0.74949 Alpha occ. eigenvalues -- -0.65166 -0.61241 -0.58314 -0.51854 -0.50416 Alpha occ. eigenvalues -- -0.49523 -0.47247 -0.46042 -0.43476 -0.42907 Alpha occ. eigenvalues -- -0.33561 -0.32943 Alpha virt. eigenvalues -- 0.03179 0.03549 0.10181 0.18236 0.18876 Alpha virt. eigenvalues -- 0.19415 0.21137 0.21592 0.21793 0.22908 Alpha virt. eigenvalues -- 0.23276 0.23520 0.23897 0.24091 0.24231 Alpha virt. eigenvalues -- 0.24252 0.24864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258494 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869299 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259520 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863512 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869377 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862407 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156224 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862559 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258064 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857300 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.870663 0.000000 0.000000 0.000000 14 C 0.000000 4.262286 0.000000 0.000000 15 H 0.000000 0.000000 0.856944 0.000000 16 H 0.000000 0.000000 0.000000 0.870131 Mulliken charges: 1 1 C -0.258494 2 H 0.130701 3 H 0.136394 4 C -0.259520 5 H 0.136488 6 H 0.130623 7 C -0.159615 8 H 0.137593 9 C -0.156224 10 H 0.137441 11 C -0.258064 12 H 0.142700 13 H 0.129337 14 C -0.262286 15 H 0.143056 16 H 0.129869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008600 4 C 0.007591 7 C -0.022022 9 C -0.018783 11 C 0.013973 14 C 0.010640 APT charges: 1 1 C -0.245269 2 H 0.122885 3 H 0.117269 4 C -0.238758 5 H 0.116354 6 H 0.121206 7 C -0.166689 8 H 0.155463 9 C -0.156947 10 H 0.154198 11 C -0.230781 12 H 0.116918 13 H 0.127406 14 C -0.236792 15 H 0.117428 16 H 0.126081 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005114 4 C -0.001198 7 C -0.011226 9 C -0.002749 11 C 0.013542 14 C 0.006717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5890 Y= 0.0166 Z= 0.1020 Tot= 0.5980 N-N= 1.434792070904D+02 E-N=-2.452125112934D+02 KE=-2.097788980832D+01 Exact polarizability: 67.702 0.137 63.185 1.943 0.041 32.728 Approx polarizability: 54.795 0.242 52.541 2.018 0.059 23.597 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 --- -724.7301 -0.0218 -0.0076 0.0048 26.0959 66.2582 Low frequencies --- 125.9845 151.6657 199.3463 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.7688695 7.6060116 3.6381534 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 -- -724.7288 108.3323 193.1767 Red. masses -- 7.0744 6.8087 1.8247 Frc consts -- 2.1892 0.0471 0.0401 IR Inten -- 0.0905 2.3470 0.0275 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.14 -0.16 0.24 -0.04 -0.05 -0.01 0.16 2 1 -0.12 0.10 -0.08 0.01 0.24 0.09 0.04 0.20 0.39 3 1 -0.11 0.10 -0.02 -0.04 0.16 0.03 -0.30 -0.22 0.26 4 6 0.33 0.12 0.14 0.18 0.22 0.03 0.05 -0.02 -0.16 5 1 -0.13 -0.09 -0.02 0.07 0.16 -0.03 0.27 -0.25 -0.26 6 1 -0.13 -0.08 -0.08 0.02 0.24 -0.08 -0.02 0.21 -0.39 7 6 0.02 0.05 -0.04 0.12 -0.07 0.03 -0.02 0.04 -0.06 8 1 0.16 -0.08 0.25 0.20 0.03 0.01 -0.04 0.08 -0.12 9 6 0.01 -0.06 -0.04 -0.13 -0.05 -0.03 0.02 0.03 0.05 10 1 0.17 0.06 0.25 -0.21 0.06 -0.03 0.04 0.07 0.11 11 6 -0.33 0.10 -0.11 0.34 -0.20 0.11 0.00 -0.02 -0.06 12 1 0.19 -0.13 0.05 0.12 -0.15 0.04 0.09 -0.12 -0.02 13 1 -0.10 0.05 -0.08 0.18 -0.14 -0.02 0.01 -0.01 -0.15 14 6 -0.34 -0.07 -0.11 -0.35 -0.17 -0.10 -0.01 -0.02 0.07 15 1 0.20 0.10 0.06 -0.14 -0.15 -0.04 -0.10 -0.11 0.03 16 1 -0.12 -0.04 -0.08 -0.20 -0.12 0.02 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 282.3733 386.0132 438.7977 Red. masses -- 2.2577 2.8307 2.1140 Frc consts -- 0.1061 0.2485 0.2398 IR Inten -- 0.2679 2.1923 0.2328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.06 -0.11 0.01 0.01 0.03 0.01 0.03 2 1 0.01 0.01 0.16 -0.05 0.00 0.06 0.02 0.05 0.05 3 1 -0.23 0.00 0.06 -0.15 -0.01 0.02 -0.06 0.00 0.03 4 6 -0.09 0.00 0.05 -0.12 0.00 0.01 -0.03 0.02 -0.03 5 1 -0.23 0.02 0.05 -0.16 0.03 0.02 0.05 0.00 -0.03 6 1 0.01 -0.01 0.15 -0.06 0.01 0.06 -0.01 0.05 -0.05 7 6 0.10 0.00 0.09 0.14 -0.01 -0.03 0.11 0.01 0.17 8 1 0.27 0.02 0.22 0.20 -0.11 0.14 0.34 -0.04 0.43 9 6 0.10 -0.01 0.09 0.15 -0.01 -0.02 -0.11 0.02 -0.17 10 1 0.27 -0.05 0.22 0.24 0.09 0.17 -0.33 0.00 -0.42 11 6 -0.01 -0.09 -0.14 -0.01 0.22 -0.01 -0.06 -0.01 -0.06 12 1 -0.06 -0.29 -0.09 -0.01 0.46 -0.07 -0.16 -0.21 -0.02 13 1 -0.03 -0.05 -0.38 -0.05 0.19 0.24 -0.03 0.01 -0.26 14 6 -0.01 0.09 -0.14 -0.04 -0.21 -0.01 0.06 -0.02 0.06 15 1 -0.04 0.29 -0.10 -0.07 -0.45 -0.07 0.14 -0.24 0.02 16 1 -0.02 0.05 -0.37 -0.07 -0.18 0.23 0.02 0.00 0.27 7 8 9 A A A Frequencies -- 473.2867 616.1671 706.9423 Red. masses -- 3.6491 2.1986 1.1351 Frc consts -- 0.4816 0.4918 0.3342 IR Inten -- 1.0934 6.0810 21.5455 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.11 0.10 -0.02 -0.01 -0.01 -0.04 0.00 0.05 2 1 0.30 0.03 0.08 0.05 0.02 0.07 -0.30 -0.16 -0.33 3 1 0.37 0.09 0.10 -0.17 -0.01 -0.01 0.40 0.15 -0.04 4 6 -0.28 0.14 -0.10 0.02 -0.01 0.01 -0.05 0.00 0.05 5 1 -0.36 0.12 -0.10 0.16 -0.03 0.01 0.42 -0.19 -0.03 6 1 -0.31 0.06 -0.09 -0.04 0.02 -0.07 -0.32 0.18 -0.34 7 6 0.03 -0.09 -0.05 0.14 -0.12 -0.08 0.02 0.00 -0.02 8 1 -0.01 -0.06 -0.11 0.29 -0.05 0.03 0.03 -0.02 0.01 9 6 -0.04 -0.09 0.05 -0.15 -0.10 0.08 0.03 0.00 -0.02 10 1 -0.01 -0.07 0.10 -0.29 -0.01 -0.03 0.04 0.02 0.01 11 6 0.02 -0.03 0.00 0.01 0.08 -0.09 0.01 0.01 0.00 12 1 0.27 -0.15 0.07 0.01 0.46 -0.18 0.12 -0.11 0.05 13 1 -0.10 -0.02 -0.06 -0.06 0.05 0.28 -0.06 0.03 -0.13 14 6 -0.03 -0.02 0.00 -0.01 0.08 0.09 0.00 -0.01 0.00 15 1 -0.28 -0.09 -0.06 0.05 0.46 0.18 0.15 0.11 0.05 16 1 0.11 -0.02 0.05 0.06 0.03 -0.28 -0.08 -0.03 -0.14 10 11 12 A A A Frequencies -- 776.1312 820.0008 856.4408 Red. masses -- 1.2491 1.2727 1.2719 Frc consts -- 0.4433 0.5042 0.5497 IR Inten -- 22.4400 1.0043 29.1137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.05 -0.02 0.02 -0.03 -0.01 -0.04 2 1 -0.08 -0.05 -0.08 -0.27 -0.02 -0.19 -0.09 0.14 0.01 3 1 0.09 0.05 -0.01 0.21 -0.02 0.02 -0.05 -0.14 0.04 4 6 0.00 0.01 0.03 0.05 -0.03 -0.02 -0.01 0.01 -0.06 5 1 0.08 -0.06 -0.01 -0.18 -0.04 -0.03 -0.19 0.13 0.00 6 1 -0.06 0.05 -0.06 0.27 -0.01 0.17 0.04 -0.12 0.10 7 6 -0.04 0.00 -0.04 0.06 -0.03 -0.01 -0.03 0.01 -0.06 8 1 0.32 -0.01 0.32 -0.02 -0.01 -0.10 0.28 -0.07 0.32 9 6 -0.05 0.01 -0.04 -0.05 -0.02 0.03 -0.04 -0.01 -0.05 10 1 0.31 -0.03 0.33 -0.07 -0.01 0.00 0.26 0.05 0.31 11 6 0.01 -0.07 -0.02 0.01 0.07 0.02 0.02 0.00 0.06 12 1 -0.09 0.21 -0.10 0.31 -0.18 0.12 0.40 -0.17 0.16 13 1 0.20 -0.13 0.30 -0.32 0.15 -0.28 -0.14 0.04 -0.09 14 6 0.01 0.08 -0.03 -0.01 0.05 -0.02 0.02 0.00 0.07 15 1 -0.18 -0.22 -0.13 -0.37 -0.11 -0.12 0.42 0.13 0.17 16 1 0.28 0.13 0.34 0.32 0.10 0.22 -0.15 -0.03 -0.08 13 14 15 A A A Frequencies -- 883.4265 938.3813 953.8678 Red. masses -- 1.2031 1.0566 1.2522 Frc consts -- 0.5532 0.5482 0.6713 IR Inten -- 2.2921 2.0862 4.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 -0.01 -0.02 0.00 0.03 0.05 0.01 2 1 0.33 -0.05 0.22 -0.38 0.41 -0.04 0.14 0.07 0.14 3 1 -0.39 0.01 -0.08 0.09 -0.34 0.19 0.31 -0.18 0.14 4 6 -0.01 -0.01 0.06 0.00 0.02 -0.01 0.02 -0.06 0.01 5 1 0.40 0.10 0.14 0.05 0.34 0.18 0.38 0.18 0.17 6 1 -0.39 -0.14 -0.17 -0.37 -0.37 0.00 0.13 -0.09 0.15 7 6 0.01 -0.01 0.02 0.03 0.00 0.00 -0.09 0.01 -0.04 8 1 -0.09 -0.05 -0.05 -0.04 0.01 -0.08 0.28 -0.03 0.36 9 6 -0.02 -0.02 -0.03 0.04 0.00 0.01 0.00 0.02 0.02 10 1 0.14 -0.05 0.12 -0.10 0.01 -0.14 -0.08 0.00 -0.07 11 6 0.01 0.04 0.04 -0.01 -0.02 -0.01 0.01 0.03 -0.02 12 1 0.18 -0.13 0.11 -0.01 0.00 -0.02 -0.10 0.04 -0.04 13 1 -0.21 0.10 -0.17 0.15 -0.06 0.09 -0.20 0.07 -0.15 14 6 -0.01 0.03 -0.03 -0.01 0.01 0.00 0.01 -0.05 -0.02 15 1 -0.11 -0.07 -0.07 -0.02 0.02 -0.01 -0.36 -0.01 -0.09 16 1 0.19 0.06 0.13 0.15 0.03 0.06 -0.18 -0.08 -0.23 16 17 18 A A A Frequencies -- 957.9996 978.6498 1042.9013 Red. masses -- 1.3178 1.2156 1.3376 Frc consts -- 0.7126 0.6859 0.8572 IR Inten -- 2.8523 2.0781 5.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.01 2 1 0.02 -0.10 -0.04 0.00 -0.03 -0.01 -0.15 0.07 -0.10 3 1 -0.26 0.16 -0.13 -0.05 0.02 -0.02 -0.19 0.12 -0.07 4 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 5 1 -0.14 -0.08 -0.07 -0.07 -0.02 -0.02 0.17 0.09 0.06 6 1 -0.12 0.04 -0.11 0.00 0.03 -0.02 0.14 0.05 0.08 7 6 -0.06 0.03 -0.06 -0.02 0.03 -0.02 0.03 0.04 0.07 8 1 0.29 -0.04 0.35 0.00 -0.08 0.09 -0.07 0.15 -0.13 9 6 0.10 0.01 0.07 -0.03 -0.03 -0.03 -0.02 0.04 -0.07 10 1 -0.39 0.00 -0.47 0.03 0.09 0.13 0.08 0.15 0.12 11 6 0.00 -0.03 0.03 0.02 0.07 0.04 -0.04 -0.07 -0.03 12 1 0.36 -0.04 0.09 -0.29 -0.24 0.05 0.48 0.08 0.04 13 1 0.02 -0.04 0.12 0.51 0.02 -0.22 -0.06 -0.10 0.35 14 6 0.00 0.00 0.00 0.01 -0.08 0.04 0.04 -0.07 0.04 15 1 -0.12 0.05 -0.01 -0.23 0.29 0.07 -0.45 0.13 -0.03 16 1 0.20 0.02 0.04 0.51 -0.08 -0.24 0.04 -0.11 -0.34 19 20 21 A A A Frequencies -- 1063.7030 1091.4421 1114.8900 Red. masses -- 1.1657 1.2300 1.3106 Frc consts -- 0.7771 0.8633 0.9598 IR Inten -- 0.2932 25.8508 2.2896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.09 -0.02 0.02 2 1 0.18 -0.07 0.13 0.17 -0.12 0.09 -0.35 0.22 -0.21 3 1 0.26 -0.13 0.08 0.20 -0.13 0.06 -0.42 0.09 -0.06 4 6 0.02 0.00 0.01 -0.06 0.00 -0.03 -0.08 -0.02 -0.01 5 1 -0.24 -0.10 -0.07 0.39 0.15 0.09 0.30 -0.01 0.03 6 1 -0.17 -0.05 -0.11 0.32 0.14 0.18 0.27 0.13 0.15 7 6 -0.02 0.04 0.04 -0.01 0.02 0.04 0.00 0.01 -0.04 8 1 0.00 0.12 -0.03 -0.02 0.10 -0.05 0.08 0.06 -0.01 9 6 0.02 0.04 -0.03 -0.01 -0.01 0.05 0.01 0.02 0.01 10 1 0.02 0.11 0.03 -0.05 -0.06 -0.04 -0.06 0.15 0.03 11 6 0.02 -0.05 -0.02 -0.04 0.02 -0.04 0.05 -0.04 0.06 12 1 -0.09 0.25 -0.11 0.31 -0.05 0.04 -0.35 0.09 -0.04 13 1 -0.53 0.04 0.02 0.25 -0.05 0.13 -0.33 0.05 -0.12 14 6 -0.02 -0.06 0.01 -0.06 -0.03 -0.06 -0.04 -0.02 -0.03 15 1 0.13 0.23 0.10 0.41 0.04 0.06 0.18 0.05 0.03 16 1 0.50 -0.02 -0.02 0.36 0.03 0.16 0.19 0.01 0.07 22 23 24 A A A Frequencies -- 1131.1687 1158.5795 1218.6062 Red. masses -- 1.4152 1.4648 1.2663 Frc consts -- 1.0669 1.1585 1.1079 IR Inten -- 0.2319 2.4097 0.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.13 0.03 0.01 0.01 -0.02 0.00 -0.01 2 1 0.07 -0.46 -0.12 -0.18 0.12 -0.11 0.10 -0.03 0.07 3 1 -0.06 0.47 -0.15 -0.16 0.09 -0.04 0.06 -0.01 0.00 4 6 0.04 0.00 -0.13 0.02 -0.02 0.01 0.02 0.00 0.01 5 1 0.08 0.44 0.15 -0.13 -0.07 -0.03 -0.05 0.01 0.01 6 1 -0.12 -0.45 0.11 -0.16 -0.09 -0.08 -0.09 -0.01 -0.07 7 6 0.00 0.00 0.00 -0.08 0.04 0.06 0.03 -0.02 -0.04 8 1 0.01 0.01 -0.01 0.23 0.52 -0.10 0.32 0.49 -0.20 9 6 0.00 0.00 0.00 -0.08 -0.03 0.06 -0.03 -0.01 0.04 10 1 -0.01 0.03 0.01 0.16 -0.53 -0.10 -0.26 0.52 0.20 11 6 0.01 -0.01 0.01 0.06 0.06 -0.03 -0.07 0.00 0.06 12 1 -0.11 0.06 -0.03 0.13 0.15 -0.04 -0.12 -0.22 0.11 13 1 -0.06 0.01 -0.03 0.06 0.08 -0.14 0.01 -0.03 0.12 14 6 -0.01 -0.01 0.00 0.05 -0.07 -0.04 0.07 -0.01 -0.06 15 1 0.08 0.04 0.03 0.13 -0.16 -0.04 0.10 -0.24 -0.10 16 1 0.03 0.00 0.02 0.07 -0.08 -0.14 0.00 -0.03 -0.12 25 26 27 A A A Frequencies -- 1252.8933 1282.0283 1314.4547 Red. masses -- 1.3473 1.2134 1.1096 Frc consts -- 1.2461 1.1750 1.1295 IR Inten -- 0.6585 4.6888 38.4584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.01 -0.01 0.07 -0.01 -0.01 -0.06 0.00 2 1 0.09 -0.28 -0.04 0.04 0.31 0.19 0.00 0.35 0.27 3 1 -0.01 -0.27 0.09 0.14 0.32 -0.13 0.19 0.35 -0.21 4 6 -0.01 0.09 -0.01 -0.01 -0.07 -0.01 0.00 -0.06 0.00 5 1 0.02 0.26 0.09 0.10 -0.32 -0.13 -0.15 0.37 0.21 6 1 0.11 0.26 -0.04 0.00 -0.30 0.18 0.04 0.35 -0.27 7 6 0.04 -0.01 -0.04 0.03 -0.02 -0.03 -0.01 -0.01 0.01 8 1 0.25 0.38 -0.19 0.16 0.20 -0.10 0.02 0.05 -0.02 9 6 0.04 0.00 -0.04 0.03 0.02 -0.03 0.00 -0.01 -0.01 10 1 0.21 -0.42 -0.19 0.14 -0.22 -0.10 -0.02 0.05 0.02 11 6 -0.03 -0.01 0.05 -0.04 0.01 0.02 -0.01 -0.01 0.02 12 1 -0.21 -0.11 0.04 -0.09 -0.28 0.09 0.06 0.20 -0.03 13 1 -0.12 0.00 0.03 0.00 -0.04 0.24 0.09 0.01 -0.21 14 6 -0.03 0.02 0.06 -0.04 0.00 0.02 0.01 -0.01 -0.02 15 1 -0.20 0.14 0.05 -0.06 0.29 0.08 -0.04 0.19 0.03 16 1 -0.11 0.01 0.04 0.00 0.04 0.23 -0.08 0.02 0.19 28 29 30 A A A Frequencies -- 1318.8353 1334.6964 1385.2548 Red. masses -- 1.1260 1.3230 2.7834 Frc consts -- 1.1539 1.3886 3.1469 IR Inten -- 2.3186 18.4817 4.2867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.03 0.06 0.01 0.04 0.24 0.01 2 1 0.01 -0.16 -0.12 -0.07 -0.17 -0.22 0.01 -0.20 -0.27 3 1 -0.09 -0.17 0.10 -0.18 -0.17 0.11 -0.22 -0.18 0.19 4 6 0.00 0.03 0.00 0.02 -0.07 0.01 0.02 -0.24 0.01 5 1 0.07 -0.19 -0.10 -0.17 0.20 0.12 -0.19 0.20 0.19 6 1 -0.02 -0.16 0.12 -0.05 0.19 -0.22 0.03 0.20 -0.26 7 6 -0.02 -0.03 0.03 -0.03 0.00 0.02 0.05 -0.05 -0.04 8 1 0.09 0.19 -0.07 -0.03 -0.05 0.06 0.10 0.08 -0.09 9 6 0.02 -0.03 -0.03 -0.03 0.00 0.02 0.05 0.04 -0.04 10 1 -0.07 0.19 0.06 -0.02 0.06 0.06 0.10 -0.10 -0.09 11 6 -0.03 -0.02 0.03 0.05 0.05 -0.06 -0.11 -0.05 0.06 12 1 0.17 0.37 -0.06 -0.07 -0.38 0.05 0.13 0.20 0.01 13 1 0.21 0.01 -0.38 -0.13 0.00 0.38 0.25 -0.06 -0.22 14 6 0.03 -0.02 -0.03 0.04 -0.05 -0.06 -0.10 0.06 0.06 15 1 -0.13 0.39 0.05 -0.03 0.39 0.05 0.11 -0.21 0.02 16 1 -0.20 0.04 0.38 -0.14 0.02 0.38 0.25 0.03 -0.22 31 32 33 A A A Frequencies -- 1447.4740 1675.5522 2701.0855 Red. masses -- 4.3376 8.8150 1.0900 Frc consts -- 5.3546 14.5810 4.6853 IR Inten -- 0.1211 0.8386 0.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.09 -0.01 0.02 0.00 -0.06 2 1 0.08 -0.06 0.02 0.08 -0.03 0.01 -0.32 -0.24 0.32 3 1 0.01 -0.05 0.03 0.05 -0.02 0.04 0.00 0.25 0.44 4 6 0.01 0.02 0.01 -0.03 -0.09 -0.01 -0.02 0.00 0.05 5 1 -0.01 -0.05 -0.03 0.05 0.02 0.05 0.02 0.23 -0.40 6 1 -0.08 -0.05 -0.02 0.08 0.02 0.01 0.26 -0.25 -0.30 7 6 0.21 0.15 -0.16 0.10 0.57 -0.05 0.00 0.00 0.00 8 1 -0.21 -0.47 0.10 -0.19 0.06 0.08 -0.01 0.01 0.01 9 6 -0.19 0.17 0.16 0.03 -0.58 -0.04 0.00 0.00 0.00 10 1 0.15 -0.49 -0.10 -0.20 -0.04 0.08 0.01 0.01 -0.01 11 6 -0.15 -0.13 0.13 -0.01 -0.08 0.03 0.00 0.01 0.01 12 1 -0.01 0.17 0.04 -0.13 0.08 -0.04 0.02 -0.03 -0.12 13 1 0.03 -0.09 -0.12 -0.19 0.00 0.16 -0.01 -0.07 -0.01 14 6 0.14 -0.15 -0.13 0.00 0.09 0.03 0.00 0.01 -0.01 15 1 0.03 0.18 -0.04 -0.14 -0.06 -0.04 -0.02 -0.02 0.08 16 1 -0.04 -0.09 0.13 -0.19 0.02 0.16 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 2711.6992 2713.5860 2729.5131 Red. masses -- 1.0924 1.0920 1.1063 Frc consts -- 4.7328 4.7376 4.8562 IR Inten -- 20.2750 14.3257 88.4553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.06 2 1 -0.01 -0.01 0.01 0.07 0.05 -0.07 -0.30 -0.23 0.30 3 1 0.00 0.00 0.01 0.00 -0.05 -0.09 0.00 0.23 0.40 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.06 5 1 0.01 0.06 -0.10 0.00 0.00 0.01 -0.03 -0.26 0.43 6 1 0.07 -0.07 -0.08 0.00 0.00 0.00 -0.29 0.28 0.33 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 -0.13 -0.13 -0.03 0.03 0.03 0.02 -0.02 -0.02 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.16 0.12 -0.14 0.02 0.02 -0.02 11 6 0.00 -0.06 -0.06 0.00 0.01 0.01 0.00 -0.01 -0.01 12 1 -0.12 0.17 0.73 0.01 -0.02 -0.08 -0.01 0.01 0.06 13 1 0.09 0.55 0.05 -0.01 -0.07 -0.01 0.01 0.08 0.01 14 6 0.00 0.01 -0.01 0.01 0.06 -0.06 0.00 0.01 -0.01 15 1 -0.02 -0.02 0.10 -0.14 -0.16 0.73 -0.01 -0.01 0.07 16 1 0.00 -0.07 0.01 0.03 -0.55 0.06 0.00 -0.08 0.01 37 38 39 A A A Frequencies -- 2750.5348 2753.0589 2759.3942 Red. masses -- 1.0705 1.0444 1.0501 Frc consts -- 4.7717 4.6639 4.7108 IR Inten -- 107.7414 127.0455 10.6189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 2 1 0.00 0.00 0.00 0.28 0.20 -0.31 0.15 0.11 -0.17 3 1 0.00 0.01 0.01 -0.02 0.23 0.44 -0.01 0.13 0.25 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.03 0.01 5 1 0.00 0.01 -0.03 -0.04 -0.19 0.38 0.03 0.16 -0.31 6 1 -0.01 0.01 0.01 0.22 -0.19 -0.27 -0.18 0.16 0.22 7 6 0.03 -0.03 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 8 1 -0.39 0.37 0.39 0.08 -0.08 -0.08 -0.07 0.07 0.07 9 6 -0.03 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.43 0.32 -0.40 0.11 0.08 -0.10 0.04 0.03 -0.03 11 6 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.01 0.02 -0.02 12 1 -0.01 0.00 0.05 -0.02 0.04 0.14 -0.05 0.10 0.35 13 1 0.03 0.21 0.03 -0.04 -0.25 -0.04 -0.06 -0.42 -0.07 14 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 0.02 15 1 0.01 0.01 -0.07 -0.02 -0.03 0.10 0.06 0.09 -0.32 16 1 -0.01 0.21 -0.03 -0.01 0.22 -0.04 0.02 -0.42 0.07 40 41 42 A A A Frequencies -- 2763.6580 2767.2883 2769.3215 Red. masses -- 1.0768 1.0468 1.0488 Frc consts -- 4.8454 4.7232 4.7389 IR Inten -- 78.7296 29.9444 65.1743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 2 1 -0.07 -0.05 0.08 0.21 0.15 -0.23 -0.16 -0.12 0.18 3 1 0.00 -0.06 -0.12 -0.01 0.14 0.28 0.01 -0.13 -0.24 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 5 1 0.01 0.06 -0.11 0.00 0.01 -0.01 -0.04 -0.20 0.39 6 1 -0.06 0.05 0.07 0.01 0.00 -0.01 0.25 -0.22 -0.31 7 6 -0.03 0.03 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.39 -0.37 -0.40 0.05 -0.05 -0.05 -0.05 0.05 0.05 9 6 -0.03 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.43 0.32 -0.39 0.00 0.00 0.00 0.06 0.04 -0.05 11 6 0.00 0.01 0.01 -0.01 -0.03 0.03 0.00 0.01 -0.01 12 1 0.02 -0.02 -0.10 0.07 -0.13 -0.43 -0.02 0.03 0.10 13 1 -0.01 -0.09 -0.01 0.08 0.57 0.09 -0.01 -0.10 -0.02 14 6 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 0.02 15 1 0.03 0.03 -0.14 0.05 0.07 -0.26 0.07 0.11 -0.38 16 1 0.00 0.04 0.00 0.02 -0.37 0.06 0.02 -0.49 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 409.18909 467.34123 742.68563 X 0.99971 0.01586 -0.01787 Y -0.01584 0.99987 0.00105 Z 0.01788 -0.00077 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21167 0.18533 0.11662 Rotational constants (GHZ): 4.41053 3.86172 2.43002 1 imaginary frequencies ignored. Zero-point vibrational energy 338672.4 (Joules/Mol) 80.94465 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.87 277.94 406.27 555.39 631.33 (Kelvin) 680.95 886.53 1017.13 1116.68 1179.80 1232.23 1271.05 1350.12 1372.40 1378.35 1408.06 1500.50 1530.43 1570.34 1604.08 1627.50 1666.94 1753.30 1802.63 1844.55 1891.20 1897.51 1920.33 1993.07 2082.59 2410.74 3886.25 3901.53 3904.24 3927.16 3957.40 3961.03 3970.15 3976.28 3981.51 3984.43 Zero-point correction= 0.128994 (Hartree/Particle) Thermal correction to Energy= 0.135354 Thermal correction to Enthalpy= 0.136299 Thermal correction to Gibbs Free Energy= 0.099397 Sum of electronic and zero-point Energies= 0.229737 Sum of electronic and thermal Energies= 0.236098 Sum of electronic and thermal Enthalpies= 0.237042 Sum of electronic and thermal Free Energies= 0.200140 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.936 24.440 77.667 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.454 Vibrational 83.159 18.479 12.083 Vibration 1 0.606 1.943 3.299 Vibration 2 0.635 1.849 2.197 Vibration 3 0.681 1.706 1.519 Vibration 4 0.755 1.500 1.016 Vibration 5 0.799 1.386 0.830 Vibration 6 0.830 1.309 0.728 Vibration 7 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.190895D-45 -45.719205 -105.272360 Total V=0 0.410738D+14 13.613565 31.346391 Vib (Bot) 0.484139D-58 -58.315030 -134.275319 Vib (Bot) 1 0.189125D+01 0.276750 0.637240 Vib (Bot) 2 0.103484D+01 0.014874 0.034249 Vib (Bot) 3 0.680023D+00 -0.167477 -0.385629 Vib (Bot) 4 0.466413D+00 -0.331229 -0.762683 Vib (Bot) 5 0.394342D+00 -0.404127 -0.930536 Vib (Bot) 6 0.355401D+00 -0.449282 -1.034509 Vib (Bot) 7 0.238299D+00 -0.622878 -1.434230 Vib (V=0) 0.104169D+02 1.017739 2.343432 Vib (V=0) 1 0.245623D+01 0.390269 0.898628 Vib (V=0) 2 0.164930D+01 0.217301 0.500353 Vib (V=0) 3 0.134406D+01 0.128417 0.295692 Vib (V=0) 4 0.118377D+01 0.073267 0.168704 Vib (V=0) 5 0.113679D+01 0.055682 0.128211 Vib (V=0) 6 0.111344D+01 0.046667 0.107455 Vib (V=0) 7 0.105388D+01 0.022792 0.052481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134905D+06 5.130028 11.812326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014616314 0.017373335 0.053336369 2 1 0.000002172 0.000000048 -0.000000859 3 1 -0.000003426 -0.000007012 -0.000003764 4 6 -0.014564144 -0.022587936 0.051474395 5 1 -0.000002632 0.000000603 -0.000000781 6 1 -0.000000429 0.000000433 0.000000855 7 6 0.000019603 -0.000004420 0.000003922 8 1 0.000001078 0.000000844 -0.000000574 9 6 0.000008474 0.000008164 -0.000009259 10 1 0.000001453 -0.000000973 0.000001733 11 6 0.014612531 -0.017325043 -0.053337659 12 1 -0.000006574 -0.000004762 0.000002657 13 1 -0.000003169 -0.000003043 -0.000001062 14 6 0.014551589 0.022548377 -0.051459578 15 1 -0.000000895 0.000000342 -0.000003440 16 1 0.000000681 0.000001043 -0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.053337659 RMS 0.016745047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049185151 RMS 0.008494509 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 --- 0.00224 0.00698 0.00920 0.01465 0.01697 Eigenvalues --- 0.01967 0.02469 0.03216 0.03476 0.03609 Eigenvalues --- 0.03777 0.04753 0.04844 0.06504 0.07663 Eigenvalues --- 0.08032 0.08441 0.08610 0.09572 0.09943 Eigenvalues --- 0.11127 0.11241 0.12039 0.13746 0.14120 Eigenvalues --- 0.18116 0.24764 0.25565 0.26372 0.26415 Eigenvalues --- 0.27226 0.27239 0.27393 0.27711 0.28012 Eigenvalues --- 0.29100 0.38704 0.47763 0.51615 0.69941 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04828 0.00000 0.00000 -0.00001 -0.00001 2.04827 R2 2.04958 0.00248 0.00000 0.00000 0.00000 2.04958 R3 2.72916 0.00305 0.00000 0.00012 0.00012 2.72927 R4 3.78282 -0.04909 0.00000 0.00000 0.00000 3.78282 R5 5.43454 -0.00815 0.00000 0.00011 0.00011 5.43465 R6 2.04723 0.00243 0.00000 0.00000 0.00000 2.04723 R7 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04581 R8 3.84168 -0.04919 0.00000 0.00000 0.00000 3.84168 R9 5.45530 -0.00815 0.00000 0.00008 0.00008 5.45538 R10 2.05739 0.00000 0.00000 0.00001 0.00001 2.05740 R11 2.57037 -0.00302 0.00000 -0.00002 -0.00002 2.57034 R12 2.71909 0.00198 0.00000 -0.00002 -0.00002 2.71907 R13 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R14 2.71521 0.00191 0.00000 -0.00002 -0.00002 2.71519 R15 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R16 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04451 R17 2.04897 0.00000 0.00000 -0.00001 -0.00001 2.04897 R18 2.04253 0.00000 0.00000 0.00000 0.00000 2.04253 A1 1.97509 -0.00016 0.00000 0.00008 0.00008 1.97517 A2 2.05119 -0.00177 0.00000 0.00000 0.00000 2.05119 A3 2.04578 0.00072 0.00000 -0.00011 -0.00011 2.04567 A4 1.23286 -0.01211 0.00000 -0.00002 -0.00002 1.23284 A5 2.05129 0.00081 0.00000 -0.00006 -0.00006 2.05123 A6 2.05706 -0.00177 0.00000 -0.00002 -0.00002 2.05704 A7 1.98095 -0.00018 0.00000 0.00004 0.00004 1.98100 A8 1.23792 -0.01211 0.00000 -0.00003 -0.00003 1.23789 A9 1.85307 0.00177 0.00000 0.00002 0.00002 1.85309 A10 1.76491 0.00132 0.00000 -0.00005 -0.00005 1.76486 A11 0.98068 -0.00670 0.00000 0.00002 0.00002 0.98071 A12 2.11088 0.00089 0.00000 -0.00001 -0.00001 2.11088 A13 2.05944 0.00226 0.00000 -0.00002 -0.00002 2.05942 A14 2.10795 -0.00342 0.00000 0.00003 0.00003 2.10798 A15 1.75401 0.00133 0.00000 0.00001 0.00001 1.75402 A16 1.86197 0.00179 0.00000 0.00008 0.00008 1.86206 A17 0.98517 -0.00675 0.00000 -0.00002 -0.00002 0.98515 A18 2.11004 0.00091 0.00000 0.00000 0.00000 2.11005 A19 2.10860 -0.00351 0.00000 0.00002 0.00002 2.10863 A20 2.05974 0.00234 0.00000 -0.00002 -0.00002 2.05972 A21 2.06193 -0.00001 0.00000 -0.00009 -0.00009 2.06184 A22 2.06415 0.00000 0.00000 -0.00001 -0.00001 2.06414 A23 1.97301 0.00001 0.00000 0.00007 0.00007 1.97307 A24 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 A25 2.06961 0.00000 0.00000 0.00002 0.00002 2.06963 A26 1.97810 0.00000 0.00000 0.00001 0.00001 1.97811 D1 -2.27600 0.00244 0.00000 -0.00008 -0.00008 -2.27608 D2 1.53330 0.00478 0.00000 -0.00003 -0.00003 1.53326 D3 -2.45181 0.00177 0.00000 0.00011 0.00011 -2.45170 D4 0.02033 -0.00002 0.00000 0.00007 0.00007 0.02040 D5 -0.00722 0.00000 0.00000 0.00009 0.00009 -0.00713 D6 2.46492 -0.00179 0.00000 0.00004 0.00004 2.46497 D7 2.93122 -0.00264 0.00000 -0.00017 -0.00017 2.93104 D8 -1.13434 -0.00012 0.00000 -0.00020 -0.00020 -1.13454 D9 0.95541 -0.00410 0.00000 -0.00013 -0.00013 0.95527 D10 -1.52186 -0.00480 0.00000 -0.00004 -0.00004 -1.52190 D11 2.26104 -0.00247 0.00000 0.00002 0.00002 2.26106 D12 1.12017 0.00015 0.00000 -0.00002 -0.00002 1.12015 D13 -2.94783 0.00268 0.00000 0.00003 0.00003 -2.94781 D14 -0.97683 0.00412 0.00000 -0.00005 -0.00005 -0.97688 D15 0.00519 0.00002 0.00000 0.00008 0.00008 0.00527 D16 -2.03363 -0.00374 0.00000 -0.00004 -0.00004 -2.03367 D17 1.00079 -0.00656 0.00000 0.00006 0.00006 1.00084 D18 2.04146 0.00376 0.00000 0.00007 0.00007 2.04153 D19 0.00264 0.00000 0.00000 -0.00005 -0.00005 0.00259 D20 3.03706 -0.00282 0.00000 0.00004 0.00004 3.03710 D21 -0.99162 0.00659 0.00000 0.00009 0.00009 -0.99153 D22 -3.03045 0.00283 0.00000 -0.00003 -0.00003 -3.03047 D23 0.00397 0.00001 0.00000 0.00006 0.00006 0.00403 D24 -2.28593 -0.00081 0.00000 0.00000 0.00000 -2.28592 D25 1.51300 -0.00081 0.00000 0.00004 0.00004 1.51304 D26 2.40285 0.00181 0.00000 -0.00005 -0.00005 2.40279 D27 -0.08141 0.00181 0.00000 -0.00002 -0.00002 -0.08143 D28 -0.84413 -0.00101 0.00000 -0.00007 -0.00007 -0.84420 D29 2.95480 -0.00101 0.00000 -0.00004 -0.00004 2.95476 D30 2.26516 0.00079 0.00000 -0.00002 -0.00002 2.26515 D31 -1.50574 0.00080 0.00000 0.00006 0.00006 -1.50568 D32 0.83587 0.00101 0.00000 0.00000 0.00000 0.83588 D33 -2.93503 0.00101 0.00000 0.00007 0.00007 -2.93495 D34 -2.40988 -0.00180 0.00000 0.00009 0.00009 -2.40979 D35 0.10240 -0.00180 0.00000 0.00017 0.00017 0.10257 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-6.437029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0025 ! ! R3 R(1,4) 1.4442 -DE/DX = 0.003 ! ! R4 R(1,11) 2.0018 -DE/DX = -0.0491 ! ! R5 R(3,7) 2.8758 -DE/DX = -0.0082 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0024 ! ! R7 R(4,6) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0329 -DE/DX = -0.0492 ! ! R9 R(5,9) 2.8868 -DE/DX = -0.0081 ! ! R10 R(7,8) 1.0887 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3602 -DE/DX = -0.003 ! ! R12 R(7,11) 1.4389 -DE/DX = 0.002 ! ! R13 R(9,10) 1.089 -DE/DX = 0.0 ! ! R14 R(9,14) 1.4368 -DE/DX = 0.0019 ! ! R15 R(11,12) 1.0853 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0819 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0843 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1642 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 117.5244 -DE/DX = -0.0018 ! ! A3 A(3,1,4) 117.2145 -DE/DX = 0.0007 ! ! A4 A(1,3,7) 70.6375 -DE/DX = -0.0121 ! ! A5 A(1,4,5) 117.5304 -DE/DX = 0.0008 ! ! A6 A(1,4,6) 117.8611 -DE/DX = -0.0018 ! ! A7 A(5,4,6) 113.5004 -DE/DX = -0.0002 ! ! A8 A(4,5,9) 70.9278 -DE/DX = -0.0121 ! ! A9 A(3,7,8) 106.1731 -DE/DX = 0.0018 ! ! A10 A(3,7,9) 101.122 -DE/DX = 0.0013 ! ! A11 A(3,7,11) 56.189 -DE/DX = -0.0067 ! ! A12 A(8,7,9) 120.9446 -DE/DX = 0.0009 ! ! A13 A(8,7,11) 117.9973 -DE/DX = 0.0023 ! ! A14 A(9,7,11) 120.7765 -DE/DX = -0.0034 ! ! A15 A(5,9,7) 100.4972 -DE/DX = 0.0013 ! ! A16 A(5,9,10) 106.6833 -DE/DX = 0.0018 ! ! A17 A(5,9,14) 56.4463 -DE/DX = -0.0068 ! ! A18 A(7,9,10) 120.8965 -DE/DX = 0.0009 ! ! A19 A(7,9,14) 120.8141 -DE/DX = -0.0035 ! ! A20 A(10,9,14) 118.0146 -DE/DX = 0.0023 ! ! A21 A(7,11,12) 118.1399 -DE/DX = 0.0 ! ! A22 A(7,11,13) 118.2673 -DE/DX = 0.0 ! ! A23 A(12,11,13) 113.0449 -DE/DX = 0.0 ! ! A24 A(9,14,15) 118.4616 -DE/DX = 0.0 ! ! A25 A(9,14,16) 118.5801 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3368 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -130.4051 -DE/DX = 0.0024 ! ! D2 D(4,1,3,7) 87.8513 -DE/DX = 0.0048 ! ! D3 D(2,1,4,5) -140.4784 -DE/DX = 0.0018 ! ! D4 D(2,1,4,6) 1.1649 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.4136 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 141.2297 -DE/DX = -0.0018 ! ! D7 D(1,3,7,8) 167.9463 -DE/DX = -0.0026 ! ! D8 D(1,3,7,9) -64.993 -DE/DX = -0.0001 ! ! D9 D(1,3,7,11) 54.7407 -DE/DX = -0.0041 ! ! D10 D(1,4,5,9) -87.1961 -DE/DX = -0.0048 ! ! D11 D(6,4,5,9) 129.548 -DE/DX = -0.0025 ! ! D12 D(4,5,9,7) 64.181 -DE/DX = 0.0001 ! ! D13 D(4,5,9,10) -168.8984 -DE/DX = 0.0027 ! ! D14 D(4,5,9,14) -55.9681 -DE/DX = 0.0041 ! ! D15 D(3,7,9,5) 0.2975 -DE/DX = 0.0 ! ! D16 D(3,7,9,10) -116.5185 -DE/DX = -0.0037 ! ! D17 D(3,7,9,14) 57.3408 -DE/DX = -0.0066 ! ! D18 D(8,7,9,5) 116.9673 -DE/DX = 0.0038 ! ! D19 D(8,7,9,10) 0.1512 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 174.0105 -DE/DX = -0.0028 ! ! D21 D(11,7,9,5) -56.8157 -DE/DX = 0.0066 ! ! D22 D(11,7,9,10) -173.6318 -DE/DX = 0.0028 ! ! D23 D(11,7,9,14) 0.2275 -DE/DX = 0.0 ! ! D24 D(3,7,11,12) -130.974 -DE/DX = -0.0008 ! ! D25 D(3,7,11,13) 86.6885 -DE/DX = -0.0008 ! ! D26 D(8,7,11,12) 137.673 -DE/DX = 0.0018 ! ! D27 D(8,7,11,13) -4.6645 -DE/DX = 0.0018 ! ! D28 D(9,7,11,12) -48.3651 -DE/DX = -0.001 ! ! D29 D(9,7,11,13) 169.2974 -DE/DX = -0.001 ! ! D30 D(5,9,14,15) 129.7842 -DE/DX = 0.0008 ! ! D31 D(5,9,14,16) -86.2726 -DE/DX = 0.0008 ! ! D32 D(7,9,14,15) 47.8921 -DE/DX = 0.001 ! ! D33 D(7,9,14,16) -168.1647 -DE/DX = 0.001 ! ! D34 D(10,9,14,15) -138.0759 -DE/DX = -0.0018 ! ! D35 D(10,9,14,16) 5.8672 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|KS5214|22-Nov-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.1540358516,0.4805944792,-2.5639033749|H,-1.2 030551334,0.99801381,-2.6164048191|H,-2.9479396992,0.9918572403,-3.097 440575|C,-2.1337875213,-0.9617885781,-2.6335762456|H,-2.9145632737,-1. 446412138,-3.207310502|H,-1.1714170681,-1.450920814,-2.7149334489|C,-3 .8539077542,0.3241336081,-0.45097483|H,-4.7820755147,0.8729932404,-0.3 006982251|C,-3.8460735708,-1.0349066134,-0.5060714529|H,-4.7688396086, -1.6040497357,-0.4034668251|C,-2.6591248454,1.0788700796,-0.7216022701 |H,-1.7412340804,0.779445908,-0.2258368306|H,-2.7460658344,2.150716517 9,-0.8404538913|C,-2.6438065344,-1.7514383029,-0.8310395074|H,-1.72727 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 13:20:12 2016.