Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8628. 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 04-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.39066 -0.55729 -0.06905 H 2.29743 -0.96801 -0.51351 C 0.35478 -1.43782 0.19815 H 0.43616 -2.49591 -0.02373 H -0.57478 -1.09093 0.64057 C 1.36389 0.8046 0.18462 H 0.48976 1.27469 0.6263 H 2.20873 1.44316 -0.04749 C -0.65397 0.22359 -0.29205 H 0.2528 -0.18713 -0.73651 C -1.68985 -0.65695 -0.02484 H -1.60847 -1.71504 -0.24673 H -2.61941 -0.31006 0.41757 C -0.68074 1.58548 -0.03838 H -1.55487 2.05556 0.4033 H 0.1641 2.22404 -0.27049 Add virtual bond connecting atoms H10 and C1 Dist= 2.59D+00. Add virtual bond connecting atoms C11 and H5 Dist= 2.59D+00. Add virtual bond connecting atoms H12 and H5 Dist= 2.83D+00. Add virtual bond connecting atoms C14 and H7 Dist= 2.61D+00. Add virtual bond connecting atoms H16 and H7 Dist= 2.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3856 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3856 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.3701 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.3691 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4984 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0864 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(7,14) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.3459 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3856 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3856 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0864 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4549 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4529 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 126.4367 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 125.0922 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 69.1916 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 78.9069 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.6439 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.0197 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.3364 calculate D2E/DX2 analytically ! ! A10 A(3,5,11) 126.8828 calculate D2E/DX2 analytically ! ! A11 A(3,5,12) 102.4819 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 121.018 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 121.6463 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.3358 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 125.697 calculate D2E/DX2 analytically ! ! A16 A(6,7,16) 103.2389 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.4549 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.4529 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 125.0922 calculate D2E/DX2 analytically ! ! A20 A(1,10,9) 126.4367 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 71.7163 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 126.8828 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.6439 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.0197 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.3364 calculate D2E/DX2 analytically ! ! A26 A(7,14,9) 81.4074 calculate D2E/DX2 analytically ! ! A27 A(7,14,15) 125.697 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 121.018 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 121.6463 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.3358 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(10,1,3,4) 121.2363 calculate D2E/DX2 analytically ! ! D6 D(10,1,3,5) -58.7637 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) 54.5362 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,8) -125.4638 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,9) 70.5789 calculate D2E/DX2 analytically ! ! D15 D(6,1,10,9) -63.9468 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,11) 90.3702 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,12) 131.5385 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,11) -89.6298 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,12) -48.4615 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,9) -64.4936 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,13) 180.0 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,14) -77.4465 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,16) -123.2965 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,14) 102.5535 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,16) 56.7035 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,9) 57.7807 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) 180.0 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,1) -96.548 calculate D2E/DX2 analytically ! ! D29 D(14,9,10,1) 83.452 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,5) 57.3918 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,5) -122.6082 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,7) -53.2925 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) 126.7075 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390656 -0.557289 -0.069050 2 1 0 2.297431 -0.968007 -0.513515 3 6 0 0.354781 -1.437822 0.198153 4 1 0 0.436157 -2.495910 -0.023733 5 1 0 -0.574781 -1.090932 0.640573 6 6 0 1.363885 0.804600 0.184620 7 1 0 0.489759 1.274687 0.626298 8 1 0 2.208732 1.443162 -0.047491 9 6 0 -0.653973 0.223586 -0.292048 10 1 0 0.252802 -0.187132 -0.736513 11 6 0 -1.689848 -0.656947 -0.024845 12 1 0 -1.608471 -1.715035 -0.246731 13 1 0 -2.619409 -0.310057 0.417575 14 6 0 -0.680743 1.585475 -0.038377 15 1 0 -1.554869 2.055562 0.403300 16 1 0 0.164103 2.224038 -0.270489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 C 1.385559 2.121577 0.000000 4 H 2.161336 2.457379 1.084162 0.000000 5 H 2.156683 3.097842 1.086348 1.853985 0.000000 6 C 1.385571 2.121565 2.459051 3.434743 2.749429 7 H 2.156678 3.097826 2.749406 3.826594 2.594148 8 H 2.161369 2.457394 3.434756 4.319592 3.826618 9 C 2.200000 3.190568 2.004534 2.942115 1.613695 10 H 1.370122 2.200000 1.564681 2.423248 1.843397 11 C 3.082433 4.029138 2.200000 2.810994 1.369123 12 H 3.219738 3.985636 2.032025 2.200000 1.498442 13 H 4.047042 5.047291 3.188386 3.782750 2.200000 14 C 2.980449 3.951652 3.204463 4.231476 2.763215 15 H 3.965631 4.982243 3.986550 4.986226 3.304134 16 H 3.046438 3.846986 3.696647 4.734217 3.516391 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 H 1.084160 1.853980 0.000000 9 C 2.153263 1.804521 3.121258 0.000000 10 H 1.751149 2.012540 2.637853 1.090174 0.000000 11 C 3.391944 2.984273 4.428306 1.385559 2.121577 12 H 3.920399 3.755422 4.958321 2.161336 2.457379 13 H 4.142869 3.495985 5.157617 2.156683 3.097842 14 C 2.200000 1.381470 2.892992 1.385571 2.121565 15 H 3.183058 2.200000 3.839654 2.156678 3.097826 16 H 1.913480 1.345936 2.200000 2.161369 2.457394 11 12 13 14 15 11 C 0.000000 12 H 1.084162 0.000000 13 H 1.086348 1.853985 0.000000 14 C 2.459051 3.434743 2.749429 0.000000 15 H 2.749406 3.826594 2.594148 1.086351 0.000000 16 H 3.434756 4.319592 3.826618 1.084160 1.853980 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 1.390656 -0.557289 -0.069050 2 1 0 2.297431 -0.968007 -0.513515 3 6 0 0.354781 -1.437822 0.198153 4 1 0 0.436157 -2.495910 -0.023733 5 1 0 -0.574781 -1.090932 0.640573 6 6 0 1.363885 0.804600 0.184620 7 1 0 0.489759 1.274687 0.626298 8 1 0 2.208732 1.443162 -0.047491 9 6 0 -0.653973 0.223586 -0.292048 10 1 0 0.252802 -0.187132 -0.736513 11 6 0 -1.689848 -0.656947 -0.024845 12 1 0 -1.608471 -1.715035 -0.246731 13 1 0 -2.619409 -0.310057 0.417575 14 6 0 -0.680743 1.585475 -0.038377 15 1 0 -1.554869 2.055562 0.403300 16 1 0 0.164103 2.224038 -0.270489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0250183 4.2361963 2.3851525 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 149.0446104379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.563315816395 A.U. after 23 cycles NFock= 22 Conv=0.44D-08 -V/T= 1.0267 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=1.86D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=4.78D-03 Max=5.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.64D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.47D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.06D-04 Max=6.91D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.67D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.26D-06 Max=9.81D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 48 RMS=2.54D-07 Max=1.98D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 34 RMS=6.42D-08 Max=4.57D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.13D-08 NDo= 51 LinEq1: Iter= 11 NonCon= 0 RMS=1.77D-09 Max=9.89D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.23774 -1.01065 -0.96344 -0.79937 -0.74279 Alpha occ. eigenvalues -- -0.71793 -0.60678 -0.57863 -0.57362 -0.53041 Alpha occ. eigenvalues -- -0.51073 -0.47232 -0.46608 -0.44453 -0.36802 Alpha occ. eigenvalues -- -0.32395 -0.27674 Alpha virt. eigenvalues -- -0.06054 0.03817 0.04707 0.16770 0.17107 Alpha virt. eigenvalues -- 0.18106 0.19171 0.20366 0.20934 0.21187 Alpha virt. eigenvalues -- 0.21874 0.22222 0.22520 0.22875 0.23513 Alpha virt. eigenvalues -- 0.23900 0.24812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180050 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.298394 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845765 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.742637 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.376413 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.743484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853526 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138382 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.741655 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.438118 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834796 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.825699 0.000000 0.000000 0.000000 14 C 0.000000 4.483612 0.000000 0.000000 15 H 0.000000 0.000000 0.825558 0.000000 16 H 0.000000 0.000000 0.000000 0.818867 Mulliken charges: 1 1 C -0.180050 2 H 0.146955 3 C -0.298394 4 H 0.154235 5 H 0.257363 6 C -0.376413 7 H 0.256516 8 H 0.146474 9 C -0.138382 10 H 0.258345 11 C -0.438118 12 H 0.165204 13 H 0.174301 14 C -0.483612 15 H 0.174442 16 H 0.181133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033095 3 C 0.113204 6 C 0.026577 9 C 0.119963 11 C -0.098612 14 C -0.128037 APT charges: 1 1 C -0.180050 2 H 0.146955 3 C -0.298394 4 H 0.154235 5 H 0.257363 6 C -0.376413 7 H 0.256516 8 H 0.146474 9 C -0.138382 10 H 0.258345 11 C -0.438118 12 H 0.165204 13 H 0.174301 14 C -0.483612 15 H 0.174442 16 H 0.181133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033095 3 C 0.113204 6 C 0.026577 9 C 0.119963 11 C -0.098612 14 C -0.128037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2767 Y= -0.8597 Z= -0.2990 Tot= 0.9514 N-N= 1.490446104379D+02 E-N=-2.546154773391D+02 KE=-2.109967358592D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.495 -3.056 84.500 -0.784 1.404 10.433 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 0.133998054 -0.004425191 0.037393770 2 1 0.004994720 -0.002116611 -0.002925518 3 6 0.083010771 -0.111070053 0.054842888 4 1 -0.004742090 0.003126839 -0.006747571 5 1 0.026879099 -0.055002396 0.107615410 6 6 0.139212708 -0.022229746 0.040878192 7 1 0.064772633 0.008876842 0.083787439 8 1 -0.003964478 -0.001365527 -0.002118883 9 6 -0.168778462 0.107435243 -0.080832678 10 1 -0.066810438 0.027069152 -0.121368890 11 6 -0.080680935 0.018670440 -0.031016609 12 1 -0.029523665 -0.004162856 -0.018817495 13 1 0.002871204 -0.004932903 0.001664666 14 6 -0.087620096 0.008424141 -0.041726876 15 1 0.008024478 -0.001027796 0.004485873 16 1 -0.021643503 0.032730422 -0.025113719 ------------------------------------------------------------------- Cartesian Forces: Max 0.168778462 RMS 0.060767340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.207761741 RMS 0.039639530 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.22265 -0.01939 0.00011 0.00085 0.00878 Eigenvalues --- 0.00912 0.01502 0.02058 0.02294 0.02578 Eigenvalues --- 0.02738 0.03031 0.03154 0.03556 0.03949 Eigenvalues --- 0.04187 0.05814 0.06116 0.06417 0.06971 Eigenvalues --- 0.08136 0.08707 0.08988 0.09383 0.09622 Eigenvalues --- 0.11170 0.11569 0.16791 0.17830 0.19844 Eigenvalues --- 0.22035 0.22305 0.25818 0.26162 0.26623 Eigenvalues --- 0.26990 0.27582 0.33427 0.40049 0.47677 Eigenvalues --- 0.54848 0.71461 Eigenvectors required to have negative eigenvalues: R7 R2 R3 R14 A8 1 -0.36361 0.25748 -0.24362 0.24188 0.23821 R11 R15 A10 A12 A11 1 0.23304 -0.21380 -0.17354 -0.16668 -0.16309 RFO step: Lambda0=1.675770804D-03 Lambda=-2.38402853D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.04302041 RMS(Int)= 0.00177427 Iteration 2 RMS(Cart)= 0.00170312 RMS(Int)= 0.00076003 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00076002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00614 0.00000 0.00390 0.00390 2.06403 R2 2.61833 0.07851 0.00000 0.01956 0.01900 2.63733 R3 2.61835 0.02915 0.00000 -0.00341 -0.00361 2.61474 R4 2.58916 0.20776 0.00000 0.15509 0.15561 2.74476 R5 2.04877 -0.00203 0.00000 -0.00987 -0.00987 2.03890 R6 2.05290 0.09216 0.00000 0.01852 0.01765 2.07055 R7 2.58727 0.13262 0.00000 0.01845 0.01797 2.60523 R8 2.83164 0.03955 0.00000 0.08939 0.08950 2.92115 R9 2.05291 0.08716 0.00000 0.02849 0.02785 2.08076 R10 2.04877 -0.00344 0.00000 -0.00332 -0.00332 2.04545 R11 2.61060 0.13426 0.00000 0.13340 0.13361 2.74421 R12 2.54345 0.05223 0.00000 0.04513 0.04509 2.58854 R13 2.06013 0.10157 0.00000 -0.01076 -0.00925 2.05088 R14 2.61833 0.04133 0.00000 0.03716 0.03771 2.65604 R15 2.61835 0.00493 0.00000 -0.02496 -0.02472 2.59363 R16 2.04877 0.00640 0.00000 -0.00941 -0.00958 2.03919 R17 2.05290 -0.00335 0.00000 -0.00114 -0.00114 2.05176 R18 2.05291 -0.00508 0.00000 -0.00370 -0.00370 2.04920 R19 2.04877 0.01195 0.00000 0.00782 0.00752 2.05629 A1 2.04997 -0.01777 0.00000 -0.01435 -0.01413 2.03585 A2 2.04994 -0.01797 0.00000 -0.00608 -0.00668 2.04326 A3 2.20674 -0.00348 0.00000 -0.02749 -0.02726 2.17948 A4 2.18327 0.03574 0.00000 0.02043 0.02045 2.20372 A5 1.20762 0.01642 0.00000 0.06015 0.06028 1.26790 A6 1.37719 0.00654 0.00000 -0.00606 -0.00659 1.37060 A7 2.12309 0.00767 0.00000 0.01262 0.01292 2.13601 A8 2.11219 -0.01217 0.00000 -0.02436 -0.02527 2.08692 A9 2.04791 0.00450 0.00000 0.01174 0.01203 2.05994 A10 2.21452 0.01070 0.00000 0.00092 -0.00058 2.21394 A11 1.78865 0.02451 0.00000 -0.01428 -0.01271 1.77594 A12 2.11216 -0.01495 0.00000 -0.00780 -0.00803 2.10413 A13 2.12313 0.00766 0.00000 0.00206 0.00214 2.12527 A14 2.04790 0.00729 0.00000 0.00574 0.00580 2.05370 A15 2.19383 0.02429 0.00000 0.01530 0.01434 2.20817 A16 1.80186 0.03440 0.00000 0.05184 0.05127 1.85313 A17 2.04997 -0.02609 0.00000 -0.03962 -0.03998 2.01000 A18 2.04994 -0.02125 0.00000 0.04726 0.04651 2.09645 A19 2.18327 0.04734 0.00000 -0.00764 -0.00928 2.17399 A20 2.20674 -0.01395 0.00000 -0.03322 -0.03183 2.17491 A21 1.25169 0.04159 0.00000 0.06671 0.06833 1.32002 A22 2.21452 -0.01535 0.00000 -0.11125 -0.11267 2.10185 A23 2.12309 0.00665 0.00000 0.02445 0.02291 2.14600 A24 2.11219 -0.00820 0.00000 -0.01245 -0.01101 2.10118 A25 2.04791 0.00155 0.00000 -0.01200 -0.01195 2.03595 A26 1.42083 0.02540 0.00000 -0.00895 -0.00856 1.41226 A27 2.19383 -0.01460 0.00000 0.01053 0.01021 2.20404 A28 2.11216 -0.00558 0.00000 0.01938 0.01948 2.13164 A29 2.12313 0.00478 0.00000 -0.02334 -0.02334 2.09979 A30 2.04790 0.00080 0.00000 0.00396 0.00376 2.05166 D1 0.00000 -0.01591 0.00000 0.00175 0.00163 0.00163 D2 3.14159 0.00619 0.00000 0.02914 0.02896 -3.11263 D3 -3.14159 -0.01537 0.00000 0.03152 0.03142 -3.11018 D4 0.00000 0.00673 0.00000 0.05890 0.05875 0.05875 D5 2.11597 -0.01137 0.00000 -0.00490 -0.00436 2.11161 D6 -1.02562 0.01074 0.00000 0.02249 0.02297 -1.00265 D7 3.14159 -0.01374 0.00000 -0.00701 -0.00741 3.13418 D8 0.00000 0.00629 0.00000 0.00716 0.00699 0.00699 D9 0.00000 -0.01427 0.00000 -0.03678 -0.03731 -0.03731 D10 3.14159 0.00575 0.00000 -0.02261 -0.02290 3.11869 D11 0.95184 -0.01073 0.00000 0.02798 0.02737 0.97920 D12 -2.18976 0.00930 0.00000 0.04215 0.04177 -2.14799 D13 3.14159 0.00038 0.00000 0.00495 0.00426 -3.13733 D14 1.23184 0.01146 0.00000 -0.02005 -0.01960 1.21224 D15 -1.11608 -0.01785 0.00000 -0.01098 -0.01195 -1.12803 D16 1.57726 -0.03068 0.00000 -0.03027 -0.03076 1.54650 D17 2.29578 -0.04083 0.00000 -0.07439 -0.07337 2.22241 D18 -1.56433 -0.00950 0.00000 -0.00403 -0.00461 -1.56895 D19 -0.84581 -0.01965 0.00000 -0.04815 -0.04723 -0.89304 D20 -1.12563 0.00419 0.00000 -0.01135 -0.01305 -1.13867 D21 -3.14159 -0.01370 0.00000 -0.04163 -0.04041 3.10118 D22 -1.35170 0.01871 0.00000 0.00782 0.00763 -1.34407 D23 -2.15193 0.03612 0.00000 0.00904 0.00885 -2.14308 D24 1.78990 -0.00047 0.00000 -0.00576 -0.00620 1.78370 D25 0.98966 0.01693 0.00000 -0.00454 -0.00497 0.98469 D26 1.00846 -0.00092 0.00000 -0.04907 -0.04984 0.95862 D27 3.14159 0.00719 0.00000 -0.02849 -0.02879 3.11280 D28 -1.68508 0.02085 0.00000 0.07984 0.07920 -1.60589 D29 1.45651 -0.00662 0.00000 0.00404 0.00320 1.45972 D30 1.00168 -0.01431 0.00000 0.00214 0.00356 1.00524 D31 0.00000 -0.00227 0.00000 -0.10479 -0.10392 -0.10392 D32 3.14159 -0.01125 0.00000 -0.09406 -0.09225 3.04934 D33 -2.13992 0.01548 0.00000 0.08435 0.08339 -2.05653 D34 3.14159 0.02751 0.00000 -0.02259 -0.02409 3.11750 D35 0.00000 0.01853 0.00000 -0.01186 -0.01242 -0.01242 D36 -0.93013 0.01328 0.00000 0.00844 0.00896 -0.92117 D37 -3.14159 0.01600 0.00000 -0.00348 -0.00299 3.13861 D38 0.00000 0.00153 0.00000 -0.01889 -0.01813 -0.01813 D39 2.21146 -0.01650 0.00000 -0.07377 -0.07457 2.13689 D40 0.00000 -0.01378 0.00000 -0.08569 -0.08652 -0.08652 D41 3.14159 -0.02825 0.00000 -0.10109 -0.10166 3.03993 Item Value Threshold Converged? Maximum Force 0.207762 0.000450 NO RMS Force 0.039640 0.000300 NO Maximum Displacement 0.133769 0.001800 NO RMS Displacement 0.043222 0.001200 NO Predicted change in Energy=-8.208052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395747 -0.573082 -0.061205 2 1 0 2.299218 -0.993254 -0.508621 3 6 0 0.366921 -1.469620 0.231155 4 1 0 0.447692 -2.526894 0.031758 5 1 0 -0.571532 -1.096001 0.655708 6 6 0 1.392318 0.787300 0.191505 7 1 0 0.508745 1.272071 0.635009 8 1 0 2.242161 1.413510 -0.047717 9 6 0 -0.670812 0.276211 -0.355014 10 1 0 0.223394 -0.144315 -0.803768 11 6 0 -1.676195 -0.654399 -0.040947 12 1 0 -1.616324 -1.697170 -0.312029 13 1 0 -2.570299 -0.339347 0.488363 14 6 0 -0.725030 1.613421 -0.050617 15 1 0 -1.602459 2.068271 0.395624 16 1 0 0.132666 2.255276 -0.241474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092239 0.000000 3 C 1.395614 2.123197 0.000000 4 H 2.173668 2.464186 1.078941 0.000000 5 H 2.158146 3.099584 1.095687 1.864293 0.000000 6 C 1.383660 2.117314 2.479254 3.449888 2.760256 7 H 2.162424 3.105701 2.774902 3.847048 2.602920 8 H 2.159432 2.451164 3.450614 4.330499 3.835273 9 C 2.253507 3.233608 2.113862 3.042704 1.707156 10 H 1.452465 2.262047 1.687631 2.534777 1.915119 11 C 3.073085 4.017145 2.216517 2.832388 1.378631 12 H 3.224757 3.983166 2.068837 2.250954 1.545804 13 H 4.010758 5.013358 3.157678 3.755279 2.143735 14 C 3.046080 4.018780 3.282818 4.303983 2.804180 15 H 4.021776 5.041198 4.052429 5.044905 3.338124 16 H 3.102818 3.913855 3.762061 4.800317 3.540040 6 7 8 9 10 6 C 0.000000 7 H 1.101090 0.000000 8 H 1.082404 1.868381 0.000000 9 C 2.194630 1.833913 3.142180 0.000000 10 H 1.795789 2.039032 2.659672 1.085278 0.000000 11 C 3.398280 2.990346 4.430554 1.405513 2.109625 12 H 3.934217 3.772160 4.963275 2.188623 2.457178 13 H 4.130350 3.478316 5.149724 2.167543 3.084210 14 C 2.285664 1.452172 2.973919 1.372489 2.134568 15 H 3.263624 2.269014 3.925094 2.154739 3.109312 16 H 1.982207 1.369799 2.279490 2.138964 2.466261 11 12 13 14 15 11 C 0.000000 12 H 1.079093 0.000000 13 H 1.085747 1.842384 0.000000 14 C 2.459231 3.438423 2.740222 0.000000 15 H 2.758435 3.831385 2.596524 1.084391 0.000000 16 H 3.431967 4.322704 3.817165 1.088139 1.857828 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 1.472825 -0.327476 -0.078057 2 1 0 2.429022 -0.583134 -0.539912 3 6 0 0.616066 -1.389182 0.216026 4 1 0 0.873706 -2.415319 0.004422 5 1 0 -0.366935 -1.185171 0.654908 6 6 0 1.240286 1.010054 0.189248 7 1 0 0.292608 1.332793 0.647663 8 1 0 1.967558 1.774366 -0.052625 9 6 0 -0.712004 0.158593 -0.339882 10 1 0 0.235110 -0.098986 -0.802977 11 6 0 -1.539569 -0.932863 -0.024719 12 1 0 -1.305909 -1.947661 -0.307613 13 1 0 -2.467540 -0.779883 0.517788 14 6 0 -0.989964 1.464163 -0.020584 15 1 0 -1.926444 1.758449 0.440180 16 1 0 -0.257012 2.244811 -0.214016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9024197 4.1144469 2.3355278 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 147.9003696484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996363 -0.003459 -0.002579 -0.085099 Ang= -9.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.481513027269 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0229 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 0.101554643 -0.006449913 0.032913329 2 1 0.003679751 -0.002418852 -0.002643626 3 6 0.067608913 -0.080638081 0.048622182 4 1 -0.004829230 0.003153559 -0.006207183 5 1 0.022897484 -0.043461106 0.093957981 6 6 0.108731840 -0.026433656 0.037012479 7 1 0.064240612 0.003725499 0.065387753 8 1 -0.003636997 -0.001232540 -0.001188365 9 6 -0.141821069 0.084450827 -0.069433419 10 1 -0.053536568 0.026910376 -0.100706896 11 6 -0.054934723 0.015038966 -0.027311448 12 1 -0.025890636 -0.003070980 -0.021654040 13 1 0.003565230 -0.004497694 0.002697253 14 6 -0.073806152 0.007838364 -0.035872945 15 1 0.006267629 -0.000500381 0.002604274 16 1 -0.020090727 0.027585611 -0.018177328 ------------------------------------------------------------------- Cartesian Forces: Max 0.141821069 RMS 0.049550715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169365986 RMS 0.031844469 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.22319 -0.00821 0.00025 0.00108 0.00876 Eigenvalues --- 0.00913 0.01495 0.02067 0.02317 0.02576 Eigenvalues --- 0.02740 0.03033 0.03163 0.03564 0.03948 Eigenvalues --- 0.04185 0.05813 0.06116 0.06405 0.07024 Eigenvalues --- 0.08312 0.08682 0.08991 0.09401 0.09619 Eigenvalues --- 0.11143 0.11543 0.16806 0.17848 0.19784 Eigenvalues --- 0.22014 0.22283 0.25816 0.26162 0.26619 Eigenvalues --- 0.26986 0.27551 0.32934 0.39938 0.47692 Eigenvalues --- 0.54806 0.71271 Eigenvectors required to have negative eigenvalues: R7 R2 R3 R14 A8 1 -0.36455 0.25689 -0.24354 0.24310 0.23839 R11 R15 A10 A12 A11 1 0.23704 -0.21415 -0.18087 -0.16805 -0.15996 RFO step: Lambda0=2.942162237D-04 Lambda=-1.82372161D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.04159619 RMS(Int)= 0.00180064 Iteration 2 RMS(Cart)= 0.00178349 RMS(Int)= 0.00078695 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00078694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00506 0.00000 0.00274 0.00274 2.06677 R2 2.63733 0.05764 0.00000 0.00818 0.00745 2.64478 R3 2.61474 0.01839 0.00000 -0.00208 -0.00250 2.61223 R4 2.74476 0.16937 0.00000 0.15103 0.15177 2.89653 R5 2.03890 -0.00230 0.00000 -0.00948 -0.00948 2.02942 R6 2.07055 0.06917 0.00000 0.00525 0.00437 2.07492 R7 2.60523 0.10487 0.00000 0.03186 0.03162 2.63686 R8 2.92115 0.03719 0.00000 0.10965 0.10967 3.03082 R9 2.08076 0.06596 0.00000 0.00985 0.00925 2.09001 R10 2.04545 -0.00331 0.00000 -0.00326 -0.00326 2.04219 R11 2.74421 0.11357 0.00000 0.12789 0.12787 2.87208 R12 2.58854 0.04563 0.00000 0.07065 0.07062 2.65916 R13 2.05088 0.07902 0.00000 -0.00091 0.00053 2.05141 R14 2.65604 0.03002 0.00000 0.02409 0.02479 2.68082 R15 2.59363 0.00094 0.00000 -0.01553 -0.01506 2.57857 R16 2.03919 0.00326 0.00000 -0.00922 -0.00963 2.02956 R17 2.05176 -0.00293 0.00000 -0.00023 -0.00023 2.05154 R18 2.04920 -0.00421 0.00000 -0.00308 -0.00308 2.04612 R19 2.05629 0.00867 0.00000 0.00446 0.00419 2.06048 A1 2.03585 -0.01409 0.00000 -0.00675 -0.00634 2.02951 A2 2.04326 -0.01444 0.00000 -0.00278 -0.00331 2.03995 A3 2.17948 -0.00276 0.00000 -0.03696 -0.03683 2.14265 A4 2.20372 0.02851 0.00000 0.00899 0.00891 2.21262 A5 1.26790 0.01193 0.00000 0.05600 0.05633 1.32423 A6 1.37060 0.00549 0.00000 -0.00587 -0.00618 1.36443 A7 2.13601 0.00525 0.00000 0.01561 0.01595 2.15196 A8 2.08692 -0.00808 0.00000 -0.01795 -0.01863 2.06829 A9 2.05994 0.00241 0.00000 0.00225 0.00257 2.06252 A10 2.21394 0.00746 0.00000 -0.01441 -0.01616 2.19778 A11 1.77594 0.01802 0.00000 -0.01371 -0.01279 1.76315 A12 2.10413 -0.01156 0.00000 0.00321 0.00313 2.10727 A13 2.12527 0.00597 0.00000 0.00042 0.00044 2.12571 A14 2.05370 0.00540 0.00000 -0.00375 -0.00374 2.04996 A15 2.20817 0.02008 0.00000 -0.00676 -0.00751 2.20066 A16 1.85313 0.02955 0.00000 0.03303 0.03188 1.88500 A17 2.01000 -0.02117 0.00000 -0.02924 -0.02962 1.98037 A18 2.09645 -0.01704 0.00000 0.03445 0.03341 2.12985 A19 2.17399 0.03656 0.00000 -0.01159 -0.01386 2.16013 A20 2.17491 -0.01062 0.00000 -0.03660 -0.03558 2.13933 A21 1.32002 0.03428 0.00000 0.06985 0.07170 1.39172 A22 2.10185 -0.01623 0.00000 -0.11972 -0.12097 1.98088 A23 2.14600 0.00437 0.00000 0.01855 0.01710 2.16310 A24 2.10118 -0.00440 0.00000 -0.00588 -0.00454 2.09663 A25 2.03595 0.00008 0.00000 -0.01281 -0.01280 2.02315 A26 1.41226 0.01869 0.00000 0.00523 0.00593 1.41820 A27 2.20404 -0.01134 0.00000 -0.01258 -0.01263 2.19140 A28 2.13164 -0.00294 0.00000 0.01466 0.01455 2.14619 A29 2.09979 0.00261 0.00000 -0.01466 -0.01426 2.08553 A30 2.05166 0.00016 0.00000 -0.00010 -0.00041 2.05125 D1 0.00163 -0.01310 0.00000 0.01523 0.01505 0.01668 D2 -3.11263 0.00529 0.00000 0.01936 0.01921 -3.09342 D3 -3.11018 -0.01231 0.00000 0.03788 0.03779 -3.07238 D4 0.05875 0.00608 0.00000 0.04201 0.04195 0.10070 D5 2.11161 -0.01054 0.00000 -0.00348 -0.00271 2.10890 D6 -1.00265 0.00785 0.00000 0.00065 0.00145 -1.00120 D7 3.13418 -0.01201 0.00000 0.00034 -0.00003 3.13415 D8 0.00699 0.00505 0.00000 0.01010 0.01000 0.01699 D9 -0.03731 -0.01279 0.00000 -0.02245 -0.02294 -0.06025 D10 3.11869 0.00427 0.00000 -0.01269 -0.01291 3.10578 D11 0.97920 -0.01016 0.00000 0.04507 0.04456 1.02377 D12 -2.14799 0.00689 0.00000 0.05483 0.05459 -2.09339 D13 -3.13733 -0.00138 0.00000 0.00282 0.00200 -3.13534 D14 1.21224 0.00814 0.00000 -0.02662 -0.02607 1.18617 D15 -1.12803 -0.01562 0.00000 -0.00834 -0.00901 -1.13704 D16 1.54650 -0.02468 0.00000 -0.02462 -0.02541 1.52108 D17 2.22241 -0.03357 0.00000 -0.06752 -0.06615 2.15625 D18 -1.56895 -0.00715 0.00000 -0.02089 -0.02170 -1.59065 D19 -0.89304 -0.01603 0.00000 -0.06379 -0.06244 -0.95548 D20 -1.13867 0.00394 0.00000 -0.00127 -0.00335 -1.14202 D21 3.10118 -0.00887 0.00000 -0.02988 -0.02864 3.07254 D22 -1.34407 0.01579 0.00000 0.00027 0.00011 -1.34396 D23 -2.14308 0.02967 0.00000 0.01280 0.01285 -2.13022 D24 1.78370 -0.00057 0.00000 -0.00907 -0.00947 1.77423 D25 0.98469 0.01330 0.00000 0.00347 0.00328 0.98797 D26 0.95862 -0.00282 0.00000 -0.05053 -0.05092 0.90770 D27 3.11280 0.00458 0.00000 -0.03148 -0.03166 3.08115 D28 -1.60589 0.01591 0.00000 0.08296 0.08257 -1.52331 D29 1.45972 -0.00522 0.00000 -0.00591 -0.00685 1.45287 D30 1.00524 -0.00903 0.00000 0.00552 0.00659 1.01183 D31 -0.10392 -0.00434 0.00000 -0.11132 -0.11061 -0.21453 D32 3.04934 -0.00981 0.00000 -0.09649 -0.09481 2.95453 D33 -2.05653 0.01597 0.00000 0.09665 0.09548 -1.96105 D34 3.11750 0.02067 0.00000 -0.02019 -0.02172 3.09578 D35 -0.01242 0.01519 0.00000 -0.00536 -0.00592 -0.01835 D36 -0.92117 0.01101 0.00000 0.00517 0.00610 -0.91507 D37 3.13861 0.01309 0.00000 0.01285 0.01329 -3.13129 D38 -0.01813 0.00011 0.00000 0.00520 0.00563 -0.01250 D39 2.13689 -0.01517 0.00000 -0.09304 -0.09307 2.04382 D40 -0.08652 -0.01308 0.00000 -0.08536 -0.08588 -0.17240 D41 3.03993 -0.02606 0.00000 -0.09301 -0.09354 2.94639 Item Value Threshold Converged? Maximum Force 0.169366 0.000450 NO RMS Force 0.031844 0.000300 NO Maximum Displacement 0.142247 0.001800 NO RMS Displacement 0.041826 0.001200 NO Predicted change in Energy=-6.670100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396449 -0.589086 -0.052516 2 1 0 2.296429 -1.013520 -0.506435 3 6 0 0.375599 -1.493319 0.262108 4 1 0 0.451875 -2.551012 0.092453 5 1 0 -0.562379 -1.101112 0.676811 6 6 0 1.406619 0.769325 0.203348 7 1 0 0.527587 1.266129 0.654672 8 1 0 2.255627 1.389459 -0.046628 9 6 0 -0.689638 0.321211 -0.425534 10 1 0 0.199886 -0.104835 -0.879042 11 6 0 -1.657683 -0.649339 -0.060245 12 1 0 -1.627010 -1.675304 -0.376358 13 1 0 -2.506715 -0.367501 0.554813 14 6 0 -0.759430 1.635256 -0.064524 15 1 0 -1.635203 2.073745 0.397123 16 1 0 0.104198 2.281883 -0.222318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093686 0.000000 3 C 1.399558 2.123782 0.000000 4 H 2.182290 2.474858 1.073925 0.000000 5 H 2.151998 3.095242 1.098001 1.863436 0.000000 6 C 1.382335 2.115204 2.487169 3.456656 2.756747 7 H 2.167223 3.110268 2.791372 3.859065 2.606213 8 H 2.157048 2.446915 3.455463 4.335916 3.829812 9 C 2.306413 3.271795 2.213616 3.133851 1.803985 10 H 1.532777 2.315175 1.805820 2.644065 1.998573 11 C 3.054737 3.995837 2.224961 2.844277 1.395365 12 H 3.228940 3.980986 2.109787 2.303999 1.603840 13 H 3.956341 4.961227 3.108195 3.706043 2.081709 14 C 3.097685 4.068116 3.344093 4.360818 2.841851 15 H 4.060019 5.079897 4.097011 5.083020 3.362870 16 H 3.152968 3.968158 3.815819 4.855598 3.563343 6 7 8 9 10 6 C 0.000000 7 H 1.105986 0.000000 8 H 1.080679 1.868998 0.000000 9 C 2.233963 1.881848 3.155837 0.000000 10 H 1.841719 2.083076 2.674303 1.085559 0.000000 11 C 3.387040 2.992579 4.412582 1.418631 2.101780 12 H 3.938931 3.789108 4.957455 2.206163 2.461019 13 H 4.090242 3.447565 5.111608 2.176504 3.074186 14 C 2.348055 1.519839 3.025112 1.364520 2.147474 15 H 3.315380 2.322980 3.975389 2.154585 3.121276 16 H 2.040913 1.407169 2.335794 2.125019 2.477270 11 12 13 14 15 11 C 0.000000 12 H 1.073998 0.000000 13 H 1.085626 1.830658 0.000000 14 C 2.454843 3.436531 2.729032 0.000000 15 H 2.761319 3.828017 2.596937 1.082760 0.000000 16 H 3.423822 4.322053 3.800004 1.090357 1.858102 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 1.512472 -0.107674 -0.088124 2 1 0 2.487516 -0.212314 -0.572365 3 6 0 0.848452 -1.297472 0.231595 4 1 0 1.257466 -2.271355 0.037757 5 1 0 -0.153274 -1.235138 0.676867 6 6 0 1.090569 1.177632 0.196190 7 1 0 0.111870 1.357552 0.678871 8 1 0 1.685788 2.042227 -0.060828 9 6 0 -0.765920 0.082898 -0.391686 10 1 0 0.199768 -0.026655 -0.875301 11 6 0 -1.357064 -1.153173 -0.024000 12 1 0 -1.005763 -2.109995 -0.362456 13 1 0 -2.233070 -1.168936 0.617052 14 6 0 -1.246013 1.299052 -0.001307 15 1 0 -2.202475 1.424729 0.490377 16 1 0 -0.642807 2.192307 -0.165978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8314397 4.0068928 2.3051793 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 147.0300828083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996936 -0.002899 -0.003361 -0.078099 Ang= -8.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.415144952446 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0197 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 0.078793529 -0.005695048 0.029725289 2 1 0.002737221 -0.002364647 -0.002390732 3 6 0.051512655 -0.055839379 0.039673893 4 1 -0.004502363 0.002574876 -0.006139443 5 1 0.019085544 -0.034161941 0.083123846 6 6 0.084541127 -0.027554629 0.032424138 7 1 0.059647992 -0.000047810 0.052743711 8 1 -0.003183111 -0.000935107 -0.000628912 9 6 -0.120002742 0.063003081 -0.054576575 10 1 -0.040915079 0.025010700 -0.083975458 11 6 -0.035694320 0.012223263 -0.024547484 12 1 -0.022752861 -0.002669856 -0.022331412 13 1 0.003540956 -0.003596488 0.002204497 14 6 -0.059501777 0.006999111 -0.032992157 15 1 0.005012498 -0.000381440 0.001759389 16 1 -0.018319271 0.023435314 -0.014072588 ------------------------------------------------------------------- Cartesian Forces: Max 0.120002742 RMS 0.040278317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135963060 RMS 0.025395871 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.22355 -0.00162 0.00075 0.00843 0.00883 Eigenvalues --- 0.01013 0.01486 0.02093 0.02397 0.02572 Eigenvalues --- 0.02740 0.03033 0.03194 0.03588 0.03944 Eigenvalues --- 0.04178 0.05810 0.06109 0.06379 0.07076 Eigenvalues --- 0.08484 0.08641 0.08998 0.09439 0.09649 Eigenvalues --- 0.11033 0.11459 0.16727 0.17797 0.19640 Eigenvalues --- 0.21949 0.22224 0.25810 0.26160 0.26608 Eigenvalues --- 0.26979 0.27491 0.32022 0.39775 0.47656 Eigenvalues --- 0.54689 0.71025 Eigenvectors required to have negative eigenvalues: R7 R2 R11 R14 R3 1 -0.36223 0.25581 0.24464 0.24428 -0.24419 A8 R15 A10 A12 A9 1 0.23806 -0.21348 -0.18924 -0.16876 -0.15913 RFO step: Lambda0=4.540278995D-05 Lambda=-1.39984142D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03122883 RMS(Int)= 0.00138506 Iteration 2 RMS(Cart)= 0.00124747 RMS(Int)= 0.00073266 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00073266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06677 0.00416 0.00000 -0.00094 -0.00094 2.06583 R2 2.64478 0.04352 0.00000 0.00296 0.00256 2.64734 R3 2.61223 0.01011 0.00000 -0.01185 -0.01264 2.59959 R4 2.89653 0.13596 0.00000 0.14029 0.14168 3.03821 R5 2.02942 -0.00189 0.00000 -0.00115 -0.00115 2.02827 R6 2.07492 0.05169 0.00000 -0.01460 -0.01459 2.06034 R7 2.63686 0.08199 0.00000 0.11517 0.11566 2.75251 R8 3.03082 0.03480 0.00000 0.10664 0.10605 3.13686 R9 2.09001 0.04919 0.00000 -0.00511 -0.00591 2.08410 R10 2.04219 -0.00289 0.00000 -0.00388 -0.00388 2.03831 R11 2.87208 0.09471 0.00000 0.08644 0.08635 2.95843 R12 2.65916 0.03990 0.00000 0.10590 0.10550 2.76466 R13 2.05141 0.06196 0.00000 0.02775 0.02847 2.07988 R14 2.68082 0.02072 0.00000 -0.00525 -0.00489 2.67594 R15 2.57857 -0.00096 0.00000 0.00297 0.00373 2.58230 R16 2.02956 0.00119 0.00000 -0.00347 -0.00381 2.02575 R17 2.05154 -0.00245 0.00000 -0.00079 -0.00079 2.05074 R18 2.04612 -0.00346 0.00000 -0.00174 -0.00174 2.04438 R19 2.06048 0.00635 0.00000 -0.00589 -0.00653 2.05395 A1 2.02951 -0.01023 0.00000 0.00992 0.00971 2.03922 A2 2.03995 -0.01142 0.00000 0.01114 0.01114 2.05108 A3 2.14265 -0.00198 0.00000 -0.04430 -0.04442 2.09823 A4 2.21262 0.02166 0.00000 -0.02080 -0.02063 2.19199 A5 1.32423 0.00691 0.00000 0.00336 0.00450 1.32873 A6 1.36443 0.00501 0.00000 0.01733 0.01782 1.38225 A7 2.15196 0.00293 0.00000 0.00190 0.00104 2.15300 A8 2.06829 -0.00379 0.00000 0.03233 0.03315 2.10144 A9 2.06252 0.00047 0.00000 -0.03302 -0.03385 2.02866 A10 2.19778 0.00424 0.00000 -0.06498 -0.06564 2.13215 A11 1.76315 0.01285 0.00000 -0.01625 -0.01796 1.74519 A12 2.10727 -0.00901 0.00000 0.00520 0.00497 2.11224 A13 2.12571 0.00477 0.00000 0.00665 0.00677 2.13248 A14 2.04996 0.00394 0.00000 -0.01193 -0.01183 2.03813 A15 2.20066 0.01606 0.00000 -0.02540 -0.02663 2.17403 A16 1.88500 0.02412 0.00000 -0.00260 -0.00349 1.88151 A17 1.98037 -0.01590 0.00000 0.01774 0.01666 1.99703 A18 2.12985 -0.01463 0.00000 -0.00730 -0.00801 2.12184 A19 2.16013 0.02768 0.00000 -0.02456 -0.02672 2.13342 A20 2.13933 -0.00775 0.00000 -0.03948 -0.03927 2.10006 A21 1.39172 0.02733 0.00000 0.04367 0.04586 1.43757 A22 1.98088 -0.01538 0.00000 -0.05434 -0.05437 1.92651 A23 2.16310 0.00246 0.00000 0.00008 0.00045 2.16354 A24 2.09663 -0.00168 0.00000 0.00362 0.00350 2.10014 A25 2.02315 -0.00072 0.00000 -0.00395 -0.00427 2.01888 A26 1.41820 0.01428 0.00000 0.04359 0.04524 1.46344 A27 2.19140 -0.00914 0.00000 -0.07032 -0.07059 2.12081 A28 2.14619 -0.00182 0.00000 -0.00299 -0.00299 2.14320 A29 2.08553 0.00206 0.00000 0.01394 0.01411 2.09964 A30 2.05125 -0.00046 0.00000 -0.01094 -0.01109 2.04016 D1 0.01668 -0.01034 0.00000 0.01225 0.01251 0.02918 D2 -3.09342 0.00431 0.00000 -0.03326 -0.03339 -3.12681 D3 -3.07238 -0.01012 0.00000 0.00567 0.00658 -3.06581 D4 0.10070 0.00454 0.00000 -0.03984 -0.03932 0.06138 D5 2.10890 -0.00955 0.00000 -0.03580 -0.03533 2.07357 D6 -1.00120 0.00510 0.00000 -0.08130 -0.08122 -1.08242 D7 3.13415 -0.01038 0.00000 0.00517 0.00533 3.13948 D8 0.01699 0.00421 0.00000 0.00959 0.00968 0.02667 D9 -0.06025 -0.01056 0.00000 0.01174 0.01125 -0.04900 D10 3.10578 0.00403 0.00000 0.01617 0.01560 3.12137 D11 1.02377 -0.00980 0.00000 0.04618 0.04614 1.06990 D12 -2.09339 0.00479 0.00000 0.05060 0.05049 -2.04291 D13 -3.13534 -0.00288 0.00000 -0.01915 -0.01896 3.12889 D14 1.18617 0.00518 0.00000 -0.03325 -0.03345 1.15272 D15 -1.13704 -0.01354 0.00000 0.00192 0.00158 -1.13546 D16 1.52108 -0.01917 0.00000 0.00776 0.00808 1.52916 D17 2.15625 -0.02646 0.00000 -0.00770 -0.00714 2.14911 D18 -1.59065 -0.00532 0.00000 -0.03595 -0.03519 -1.62584 D19 -0.95548 -0.01261 0.00000 -0.05141 -0.05041 -1.00589 D20 -1.14202 0.00404 0.00000 0.05219 0.05130 -1.09072 D21 3.07254 -0.00450 0.00000 0.03258 0.03277 3.10532 D22 -1.34396 0.01361 0.00000 -0.00145 -0.00130 -1.34526 D23 -2.13022 0.02482 0.00000 0.03084 0.02984 -2.10039 D24 1.77423 -0.00035 0.00000 -0.00545 -0.00519 1.76904 D25 0.98797 0.01087 0.00000 0.02684 0.02595 1.01392 D26 0.90770 -0.00296 0.00000 -0.02927 -0.02896 0.87874 D27 3.08115 0.00282 0.00000 -0.02131 -0.02150 3.05965 D28 -1.52331 0.01115 0.00000 0.04816 0.04835 -1.47496 D29 1.45287 -0.00431 0.00000 -0.04433 -0.04523 1.40764 D30 1.01183 -0.00487 0.00000 0.01424 0.01272 1.02455 D31 -0.21453 -0.00486 0.00000 -0.03586 -0.03647 -0.25099 D32 2.95453 -0.00761 0.00000 -0.02438 -0.02428 2.93025 D33 -1.96105 0.01562 0.00000 0.10660 0.10491 -1.85614 D34 3.09578 0.01562 0.00000 0.05649 0.05572 -3.13168 D35 -0.01835 0.01288 0.00000 0.06798 0.06791 0.04956 D36 -0.91507 0.00870 0.00000 0.00873 0.00895 -0.90612 D37 -3.13129 0.01052 0.00000 0.06563 0.06484 -3.06645 D38 -0.01250 -0.00093 0.00000 0.06634 0.06621 0.05371 D39 2.04382 -0.01311 0.00000 -0.08918 -0.08765 1.95617 D40 -0.17240 -0.01128 0.00000 -0.03228 -0.03176 -0.20416 D41 2.94639 -0.02273 0.00000 -0.03157 -0.03039 2.91600 Item Value Threshold Converged? Maximum Force 0.135963 0.000450 NO RMS Force 0.025396 0.000300 NO Maximum Displacement 0.151041 0.001800 NO RMS Displacement 0.031546 0.001200 NO Predicted change in Energy=-5.004265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414188 -0.588824 -0.043191 2 1 0 2.307742 -1.017716 -0.504358 3 6 0 0.378834 -1.476934 0.275965 4 1 0 0.438907 -2.536218 0.113746 5 1 0 -0.544237 -1.109757 0.725229 6 6 0 1.420972 0.761177 0.221096 7 1 0 0.549518 1.254226 0.683445 8 1 0 2.257943 1.392184 -0.033352 9 6 0 -0.717378 0.324737 -0.495869 10 1 0 0.187959 -0.096308 -0.958969 11 6 0 -1.664944 -0.641278 -0.078595 12 1 0 -1.646268 -1.668946 -0.383055 13 1 0 -2.494457 -0.355085 0.559898 14 6 0 -0.768257 1.624274 -0.076445 15 1 0 -1.622198 2.039763 0.441755 16 1 0 0.077888 2.286685 -0.239569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093190 0.000000 3 C 1.400913 2.130839 0.000000 4 H 2.183608 2.486050 1.073315 0.000000 5 H 2.167318 3.107112 1.090283 1.837192 0.000000 6 C 1.375644 2.115918 2.469454 3.442207 2.759817 7 H 2.161593 3.108689 2.766660 3.834613 2.605084 8 H 2.153233 2.456002 3.443627 4.331613 3.832411 9 C 2.362854 3.309623 2.245757 3.145423 1.891780 10 H 1.607749 2.355662 1.862156 2.677098 2.097550 11 C 3.079782 4.013131 2.236305 2.837954 1.456568 12 H 3.263213 4.009116 2.138274 2.312342 1.659957 13 H 3.961799 4.963148 3.097574 3.682529 2.097670 14 C 3.108371 4.077376 3.325282 4.336255 2.857935 15 H 4.045279 5.068308 4.049540 5.029448 3.340933 16 H 3.176919 3.995176 3.810666 4.849284 3.585205 6 7 8 9 10 6 C 0.000000 7 H 1.102857 0.000000 8 H 1.078626 1.857834 0.000000 9 C 2.297185 1.964626 3.194668 0.000000 10 H 1.910015 2.156893 2.712418 1.100625 0.000000 11 C 3.402877 3.012886 4.418831 1.416046 2.122570 12 H 3.959603 3.808390 4.973498 2.202348 2.483799 13 H 4.085512 3.445422 5.098059 2.175963 3.093425 14 C 2.371959 1.565535 3.035394 1.366492 2.157220 15 H 3.308225 2.322032 3.962396 2.153870 3.130734 16 H 2.084049 1.462997 2.365439 2.132458 2.491647 11 12 13 14 15 11 C 0.000000 12 H 1.071982 0.000000 13 H 1.085205 1.826148 0.000000 14 C 2.436550 3.422019 2.702325 0.000000 15 H 2.731405 3.799397 2.551489 1.081840 0.000000 16 H 3.411209 4.317444 3.772937 1.086904 1.848097 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 1.524329 -0.163748 -0.094049 2 1 0 2.482380 -0.313147 -0.598908 3 6 0 0.799376 -1.314890 0.240426 4 1 0 1.151552 -2.310543 0.048974 5 1 0 -0.169880 -1.232893 0.732907 6 6 0 1.157782 1.128150 0.204343 7 1 0 0.202680 1.345321 0.711207 8 1 0 1.768733 1.975368 -0.064723 9 6 0 -0.796490 0.109387 -0.443731 10 1 0 0.170526 -0.029100 -0.950756 11 6 0 -1.410984 -1.092715 -0.016493 12 1 0 -1.113554 -2.067901 -0.347694 13 1 0 -2.259471 -1.064257 0.659474 14 6 0 -1.197237 1.334291 0.010486 15 1 0 -2.111090 1.481359 0.570505 16 1 0 -0.582527 2.212944 -0.166883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8455523 3.9085325 2.2967346 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4885957468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.000134 -0.002895 0.019873 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.364974524816 A.U. after 18 cycles NFock= 17 Conv=0.21D-08 -V/T= 1.0174 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 0.060466770 -0.005569112 0.026091428 2 1 0.001919792 -0.002316363 -0.002372332 3 6 0.039967390 -0.045445446 0.035773997 4 1 -0.003107187 0.001936525 -0.006602573 5 1 0.018948122 -0.025977078 0.072520560 6 6 0.067804689 -0.021202911 0.028940927 7 1 0.050382161 -0.001030514 0.045232179 8 1 -0.002315809 -0.000396595 -0.000790903 9 6 -0.093611592 0.050581931 -0.041883330 10 1 -0.038486969 0.022910290 -0.070426501 11 6 -0.024658192 0.009065758 -0.024795000 12 1 -0.020353714 -0.003022028 -0.020103468 13 1 0.003325919 -0.003011488 0.001950090 14 6 -0.048622167 0.004058822 -0.032144066 15 1 0.004130014 -0.000193349 0.001380098 16 1 -0.015789225 0.019611559 -0.012771106 ------------------------------------------------------------------- Cartesian Forces: Max 0.093611592 RMS 0.033096950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111468540 RMS 0.020597938 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22341 0.00071 0.00748 0.00864 0.00909 Eigenvalues --- 0.01254 0.01487 0.02097 0.02381 0.02569 Eigenvalues --- 0.02730 0.03026 0.03209 0.03590 0.03939 Eigenvalues --- 0.04168 0.05801 0.06138 0.06390 0.07036 Eigenvalues --- 0.08375 0.08585 0.08974 0.09490 0.09620 Eigenvalues --- 0.10943 0.11403 0.16445 0.17631 0.19562 Eigenvalues --- 0.21931 0.22168 0.25803 0.26159 0.26606 Eigenvalues --- 0.26973 0.27481 0.31151 0.39696 0.47553 Eigenvalues --- 0.54554 0.70615 Eigenvectors required to have negative eigenvalues: R7 R2 R3 R11 A8 1 -0.35887 0.25947 -0.24495 0.24274 0.24190 R14 R15 A10 A12 A9 1 0.24049 -0.21274 -0.18498 -0.17035 -0.16173 RFO step: Lambda0=3.015691157D-06 Lambda=-1.12863265D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.03034927 RMS(Int)= 0.00054563 Iteration 2 RMS(Cart)= 0.00045902 RMS(Int)= 0.00025140 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06583 0.00348 0.00000 0.00455 0.00455 2.07038 R2 2.64734 0.03406 0.00000 0.00624 0.00643 2.65377 R3 2.59959 0.00970 0.00000 -0.00573 -0.00555 2.59404 R4 3.03821 0.11147 0.00000 0.17924 0.17901 3.21721 R5 2.02827 -0.00109 0.00000 -0.00191 -0.00191 2.02636 R6 2.06034 0.03849 0.00000 0.00660 0.00661 2.06695 R7 2.75251 0.06747 0.00000 0.11631 0.11639 2.86890 R8 3.13686 0.03118 0.00000 0.09506 0.09544 3.23230 R9 2.08410 0.03729 0.00000 0.01027 0.01002 2.09412 R10 2.03831 -0.00184 0.00000 -0.00334 -0.00334 2.03497 R11 2.95843 0.07749 0.00000 0.13468 0.13441 3.09284 R12 2.76466 0.03527 0.00000 0.08886 0.08941 2.85408 R13 2.07988 0.04409 0.00000 0.00232 0.00259 2.08247 R14 2.67594 0.01581 0.00000 -0.00076 -0.00093 2.67501 R15 2.58230 -0.00184 0.00000 -0.01148 -0.01160 2.57070 R16 2.02575 0.00126 0.00000 -0.00283 -0.00325 2.02250 R17 2.05074 -0.00219 0.00000 -0.00310 -0.00310 2.04764 R18 2.04438 -0.00267 0.00000 -0.00325 -0.00325 2.04113 R19 2.05395 0.00455 0.00000 -0.00082 -0.00127 2.05268 A1 2.03922 -0.00915 0.00000 -0.00873 -0.00885 2.03037 A2 2.05108 -0.00933 0.00000 -0.00374 -0.00399 2.04709 A3 2.09823 -0.00131 0.00000 -0.01557 -0.01534 2.08289 A4 2.19199 0.01850 0.00000 0.01233 0.01270 2.20470 A5 1.32873 0.00585 0.00000 0.01664 0.01646 1.34519 A6 1.38225 0.00300 0.00000 0.00458 0.00454 1.38679 A7 2.15300 0.00173 0.00000 -0.00733 -0.00755 2.14545 A8 2.10144 -0.00269 0.00000 0.00962 0.00990 2.11134 A9 2.02866 0.00111 0.00000 -0.00206 -0.00228 2.02638 A10 2.13215 0.00116 0.00000 -0.02704 -0.02676 2.10539 A11 1.74519 0.00801 0.00000 -0.00357 -0.00403 1.74115 A12 2.11224 -0.00778 0.00000 -0.00232 -0.00238 2.10986 A13 2.13248 0.00412 0.00000 0.00346 0.00338 2.13585 A14 2.03813 0.00335 0.00000 -0.00169 -0.00178 2.03635 A15 2.17403 0.01201 0.00000 0.00591 0.00601 2.18004 A16 1.88151 0.01853 0.00000 0.02788 0.02731 1.90882 A17 1.99703 -0.01376 0.00000 -0.02051 -0.02048 1.97655 A18 2.12184 -0.01062 0.00000 -0.00414 -0.00425 2.11760 A19 2.13342 0.02088 0.00000 0.01712 0.01677 2.15018 A20 2.10006 -0.00536 0.00000 -0.01511 -0.01511 2.08494 A21 1.43757 0.02346 0.00000 0.04611 0.04626 1.48383 A22 1.92651 -0.01414 0.00000 -0.04597 -0.04615 1.88036 A23 2.16354 0.00299 0.00000 0.00750 0.00722 2.17076 A24 2.10014 -0.00162 0.00000 -0.00106 -0.00068 2.09945 A25 2.01888 -0.00130 0.00000 -0.00673 -0.00687 2.01201 A26 1.46344 0.01158 0.00000 0.01443 0.01439 1.47784 A27 2.12081 -0.00844 0.00000 -0.02377 -0.02393 2.09689 A28 2.14320 -0.00063 0.00000 0.00712 0.00745 2.15064 A29 2.09964 0.00155 0.00000 0.00027 -0.00009 2.09955 A30 2.04016 -0.00108 0.00000 -0.00762 -0.00766 2.03250 D1 0.02918 -0.00912 0.00000 -0.01717 -0.01710 0.01208 D2 -3.12681 0.00399 0.00000 0.00288 0.00299 -3.12382 D3 -3.06581 -0.00951 0.00000 -0.01325 -0.01328 -3.07909 D4 0.06138 0.00360 0.00000 0.00680 0.00681 0.06819 D5 2.07357 -0.00784 0.00000 -0.02711 -0.02689 2.04668 D6 -1.08242 0.00528 0.00000 -0.00707 -0.00679 -1.08922 D7 3.13948 -0.00954 0.00000 -0.01874 -0.01880 3.12068 D8 0.02667 0.00327 0.00000 0.00498 0.00500 0.03166 D9 -0.04900 -0.00913 0.00000 -0.02281 -0.02276 -0.07177 D10 3.12137 0.00368 0.00000 0.00092 0.00103 3.12241 D11 1.06990 -0.00891 0.00000 -0.00315 -0.00346 1.06645 D12 -2.04291 0.00391 0.00000 0.02058 0.02034 -2.02256 D13 3.12889 -0.00255 0.00000 -0.00942 -0.00953 3.11936 D14 1.15272 0.00492 0.00000 -0.00840 -0.00811 1.14461 D15 -1.13546 -0.01179 0.00000 -0.01228 -0.01266 -1.14812 D16 1.52916 -0.01648 0.00000 -0.02318 -0.02343 1.50573 D17 2.14911 -0.02281 0.00000 -0.04428 -0.04398 2.10513 D18 -1.62584 -0.00427 0.00000 -0.00457 -0.00470 -1.63054 D19 -1.00589 -0.01059 0.00000 -0.02566 -0.02525 -1.03114 D20 -1.09072 0.00274 0.00000 0.01171 0.01126 -1.07946 D21 3.10532 -0.00296 0.00000 -0.00073 -0.00023 3.10509 D22 -1.34526 0.01182 0.00000 0.01757 0.01782 -1.32744 D23 -2.10039 0.02093 0.00000 0.03996 0.03960 -2.06079 D24 1.76904 -0.00031 0.00000 -0.00484 -0.00459 1.76445 D25 1.01392 0.00881 0.00000 0.01755 0.01719 1.03111 D26 0.87874 -0.00346 0.00000 -0.01869 -0.01908 0.85966 D27 3.05965 0.00106 0.00000 -0.00743 -0.00779 3.05186 D28 -1.47496 0.00895 0.00000 0.02655 0.02620 -1.44876 D29 1.40764 -0.00219 0.00000 -0.00186 -0.00177 1.40587 D30 1.02455 -0.00273 0.00000 0.01240 0.01235 1.03689 D31 -0.25099 -0.00381 0.00000 -0.02423 -0.02406 -0.27505 D32 2.93025 -0.00579 0.00000 -0.01458 -0.01448 2.91576 D33 -1.85614 0.01375 0.00000 0.04460 0.04454 -1.81159 D34 -3.13168 0.01266 0.00000 0.00797 0.00814 -3.12354 D35 0.04956 0.01069 0.00000 0.01762 0.01771 0.06727 D36 -0.90612 0.00560 0.00000 -0.00063 -0.00071 -0.90683 D37 -3.06645 0.00800 0.00000 0.01625 0.01623 -3.05022 D38 0.05371 -0.00141 0.00000 0.00338 0.00309 0.05680 D39 1.95617 -0.01202 0.00000 -0.03716 -0.03742 1.91875 D40 -0.20416 -0.00962 0.00000 -0.02028 -0.02048 -0.22464 D41 2.91600 -0.01903 0.00000 -0.03315 -0.03362 2.88238 Item Value Threshold Converged? Maximum Force 0.111469 0.000450 NO RMS Force 0.020598 0.000300 NO Maximum Displacement 0.090900 0.001800 NO RMS Displacement 0.030397 0.001200 NO Predicted change in Energy=-4.808293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430378 -0.597573 -0.026534 2 1 0 2.317111 -1.032859 -0.500418 3 6 0 0.398471 -1.491102 0.303427 4 1 0 0.460114 -2.545883 0.120471 5 1 0 -0.527764 -1.135907 0.764171 6 6 0 1.454916 0.749323 0.237262 7 1 0 0.582608 1.254905 0.697141 8 1 0 2.290190 1.374156 -0.030185 9 6 0 -0.761743 0.353022 -0.525647 10 1 0 0.139857 -0.065682 -1.001251 11 6 0 -1.676631 -0.637053 -0.093762 12 1 0 -1.655308 -1.659045 -0.410839 13 1 0 -2.493397 -0.374910 0.568272 14 6 0 -0.798644 1.641571 -0.091083 15 1 0 -1.633932 2.059461 0.451431 16 1 0 0.049984 2.299559 -0.254726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095598 0.000000 3 C 1.404315 2.130101 0.000000 4 H 2.181498 2.474507 1.072304 0.000000 5 H 2.179297 3.114982 1.093782 1.838011 0.000000 6 C 1.372705 2.112753 2.477894 3.444076 2.786170 7 H 2.161965 3.110709 2.780193 3.846238 2.636930 8 H 2.151048 2.452664 3.449580 4.328808 3.856460 9 C 2.440930 3.376484 2.331148 3.211550 1.983755 10 H 1.702477 2.434481 1.949587 2.740844 2.169750 11 C 3.107987 4.033857 2.278861 2.873188 1.518157 12 H 3.285707 4.022467 2.180914 2.354523 1.710461 13 H 3.974843 4.971516 3.111097 3.692814 2.116886 14 C 3.160138 4.126507 3.376739 4.377671 2.918771 15 H 4.083905 5.106780 4.093784 5.069888 3.395850 16 H 3.217287 4.037974 3.847348 4.877221 3.629652 6 7 8 9 10 6 C 0.000000 7 H 1.108162 0.000000 8 H 1.076860 1.859855 0.000000 9 C 2.377533 2.028764 3.256148 0.000000 10 H 1.981799 2.196478 2.764062 1.101996 0.000000 11 C 3.440669 3.051097 4.447997 1.415553 2.109415 12 H 3.986698 3.837576 4.991208 2.204552 2.471843 13 H 4.118573 3.483491 5.128361 2.173744 3.081079 14 C 2.445904 1.636663 3.100986 1.360356 2.150327 15 H 3.362040 2.370809 4.012522 2.151123 3.126155 16 H 2.149213 1.510312 2.434197 2.126336 2.481883 11 12 13 14 15 11 C 0.000000 12 H 1.070262 0.000000 13 H 1.083565 1.819355 0.000000 14 C 2.441925 3.424936 2.715351 0.000000 15 H 2.751408 3.817231 2.584278 1.080120 0.000000 16 H 3.410395 4.313112 3.781388 1.086230 1.841705 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 1.549297 -0.107604 -0.102438 2 1 0 2.499531 -0.225479 -0.634882 3 6 0 0.880935 -1.291723 0.248635 4 1 0 1.267802 -2.266978 0.027167 5 1 0 -0.081632 -1.262189 0.767240 6 6 0 1.154634 1.170627 0.205277 7 1 0 0.194597 1.359900 0.725398 8 1 0 1.727285 2.035976 -0.082593 9 6 0 -0.857385 0.091474 -0.457950 10 1 0 0.101463 -0.005880 -0.992299 11 6 0 -1.378125 -1.147802 -0.014310 12 1 0 -1.047773 -2.102938 -0.366510 13 1 0 -2.195504 -1.174128 0.696543 14 6 0 -1.281325 1.291943 0.021337 15 1 0 -2.173322 1.408894 0.619102 16 1 0 -0.700636 2.191337 -0.162471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7940123 3.7408607 2.2374549 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 145.4097858013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.001345 -0.004853 -0.019531 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.315711382795 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0150 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045415646 -0.005771466 0.020116888 2 1 0.001102554 -0.001884283 -0.001848253 3 6 0.027862857 -0.027570793 0.028188680 4 1 -0.002836765 0.001476478 -0.005919377 5 1 0.018281762 -0.020705125 0.059004087 6 6 0.045402305 -0.018657453 0.023587636 7 1 0.044258074 -0.002330735 0.034487412 8 1 -0.001690548 0.000010914 -0.000417010 9 6 -0.069934685 0.031215132 -0.030239046 10 1 -0.030221057 0.020203352 -0.056149662 11 6 -0.015413702 0.007419756 -0.019745051 12 1 -0.017215756 -0.002361229 -0.018514085 13 1 0.002662273 -0.002441748 0.001890579 14 6 -0.037078983 0.005403892 -0.024718374 15 1 0.002842009 -0.000016472 0.000981971 16 1 -0.013435983 0.016009779 -0.010706395 ------------------------------------------------------------------- Cartesian Forces: Max 0.069934685 RMS 0.025176595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083710367 RMS 0.015330520 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22330 0.00091 0.00726 0.00901 0.00905 Eigenvalues --- 0.01473 0.01935 0.02069 0.02444 0.02593 Eigenvalues --- 0.02721 0.03024 0.03231 0.03662 0.03953 Eigenvalues --- 0.04153 0.05783 0.06159 0.06393 0.07063 Eigenvalues --- 0.08409 0.08583 0.08959 0.09363 0.09672 Eigenvalues --- 0.10766 0.11312 0.16259 0.17473 0.19299 Eigenvalues --- 0.21886 0.22055 0.25713 0.26148 0.26482 Eigenvalues --- 0.26742 0.26984 0.28616 0.39447 0.47499 Eigenvalues --- 0.54453 0.69413 Eigenvectors required to have negative eigenvalues: R7 R2 R11 A8 R3 1 -0.35321 0.26084 0.24597 0.24567 -0.24562 R14 R15 A10 A12 A9 1 0.23921 -0.21217 -0.18629 -0.17204 -0.16326 RFO step: Lambda0=3.155867708D-05 Lambda=-8.47711282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.02917942 RMS(Int)= 0.00048257 Iteration 2 RMS(Cart)= 0.00039920 RMS(Int)= 0.00023416 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07038 0.00244 0.00000 0.00320 0.00320 2.07358 R2 2.65377 0.02320 0.00000 0.00445 0.00466 2.65843 R3 2.59404 0.00584 0.00000 -0.00484 -0.00471 2.58933 R4 3.21721 0.08371 0.00000 0.17829 0.17809 3.39531 R5 2.02636 -0.00061 0.00000 0.00005 0.00005 2.02641 R6 2.06695 0.02525 0.00000 0.00264 0.00264 2.06959 R7 2.86890 0.05062 0.00000 0.12254 0.12256 2.99146 R8 3.23230 0.02700 0.00000 0.09918 0.09960 3.33191 R9 2.09412 0.02448 0.00000 0.00364 0.00340 2.09752 R10 2.03497 -0.00120 0.00000 -0.00182 -0.00182 2.03315 R11 3.09284 0.05917 0.00000 0.13040 0.13012 3.22297 R12 2.85408 0.02954 0.00000 0.09506 0.09555 2.94963 R13 2.08247 0.03067 0.00000 0.00852 0.00881 2.09128 R14 2.67501 0.01001 0.00000 -0.00623 -0.00642 2.66859 R15 2.57070 0.00065 0.00000 -0.00163 -0.00171 2.56899 R16 2.02250 0.00061 0.00000 -0.00187 -0.00230 2.02020 R17 2.04764 -0.00144 0.00000 -0.00256 -0.00256 2.04508 R18 2.04113 -0.00171 0.00000 -0.00270 -0.00270 2.03844 R19 2.05268 0.00311 0.00000 -0.00109 -0.00150 2.05118 A1 2.03037 -0.00595 0.00000 -0.00375 -0.00391 2.02645 A2 2.04709 -0.00639 0.00000 -0.00220 -0.00241 2.04468 A3 2.08289 -0.00160 0.00000 -0.01599 -0.01576 2.06713 A4 2.20470 0.01236 0.00000 0.00585 0.00622 2.21092 A5 1.34519 0.00388 0.00000 0.01336 0.01329 1.35848 A6 1.38679 0.00252 0.00000 0.00432 0.00423 1.39102 A7 2.14545 0.00010 0.00000 -0.01087 -0.01111 2.13435 A8 2.11134 -0.00010 0.00000 0.01499 0.01531 2.12665 A9 2.02638 -0.00004 0.00000 -0.00421 -0.00446 2.02191 A10 2.10539 -0.00043 0.00000 -0.02536 -0.02516 2.08023 A11 1.74115 0.00480 0.00000 -0.00349 -0.00399 1.73717 A12 2.10986 -0.00480 0.00000 0.00269 0.00261 2.11247 A13 2.13585 0.00266 0.00000 0.00205 0.00201 2.13787 A14 2.03635 0.00173 0.00000 -0.00559 -0.00564 2.03071 A15 2.18004 0.00877 0.00000 0.00422 0.00427 2.18431 A16 1.90882 0.01396 0.00000 0.02482 0.02426 1.93308 A17 1.97655 -0.00942 0.00000 -0.01154 -0.01147 1.96508 A18 2.11760 -0.00800 0.00000 -0.01001 -0.00999 2.10760 A19 2.15018 0.01461 0.00000 0.01604 0.01577 2.16595 A20 2.08494 -0.00497 0.00000 -0.02106 -0.02109 2.06385 A21 1.48383 0.01727 0.00000 0.03835 0.03849 1.52232 A22 1.88036 -0.01191 0.00000 -0.03968 -0.03980 1.84056 A23 2.17076 0.00152 0.00000 0.00155 0.00133 2.17210 A24 2.09945 -0.00041 0.00000 0.00267 0.00297 2.10242 A25 2.01201 -0.00108 0.00000 -0.00447 -0.00457 2.00745 A26 1.47784 0.00794 0.00000 0.01386 0.01380 1.49163 A27 2.09689 -0.00659 0.00000 -0.02234 -0.02247 2.07442 A28 2.15064 0.00013 0.00000 0.00390 0.00418 2.15483 A29 2.09955 0.00090 0.00000 0.00310 0.00280 2.10236 A30 2.03250 -0.00123 0.00000 -0.00728 -0.00731 2.02520 D1 0.01208 -0.00706 0.00000 -0.01940 -0.01933 -0.00725 D2 -3.12382 0.00275 0.00000 0.00105 0.00116 -3.12266 D3 -3.07909 -0.00723 0.00000 -0.01674 -0.01678 -3.09587 D4 0.06819 0.00258 0.00000 0.00371 0.00372 0.07191 D5 2.04668 -0.00709 0.00000 -0.03136 -0.03104 2.01565 D6 -1.08922 0.00271 0.00000 -0.01090 -0.01055 -1.09976 D7 3.12068 -0.00722 0.00000 -0.01670 -0.01676 3.10392 D8 0.03166 0.00235 0.00000 0.00344 0.00346 0.03512 D9 -0.07177 -0.00704 0.00000 -0.01942 -0.01938 -0.09114 D10 3.12241 0.00254 0.00000 0.00072 0.00084 3.12325 D11 1.06645 -0.00625 0.00000 -0.00063 -0.00093 1.06552 D12 -2.02256 0.00333 0.00000 0.01950 0.01929 -2.00327 D13 3.11936 -0.00267 0.00000 -0.01148 -0.01152 3.10784 D14 1.14461 0.00214 0.00000 -0.01417 -0.01385 1.13076 D15 -1.14812 -0.00877 0.00000 -0.01269 -0.01299 -1.16112 D16 1.50573 -0.01185 0.00000 -0.02050 -0.02069 1.48504 D17 2.10513 -0.01716 0.00000 -0.04072 -0.04042 2.06471 D18 -1.63054 -0.00268 0.00000 -0.00135 -0.00141 -1.63195 D19 -1.03114 -0.00799 0.00000 -0.02157 -0.02114 -1.05228 D20 -1.07946 0.00270 0.00000 0.01376 0.01351 -1.06595 D21 3.10509 -0.00136 0.00000 0.00210 0.00249 3.10758 D22 -1.32744 0.00903 0.00000 0.01623 0.01650 -1.31095 D23 -2.06079 0.01566 0.00000 0.03773 0.03740 -2.02338 D24 1.76445 0.00001 0.00000 -0.00259 -0.00232 1.76213 D25 1.03111 0.00665 0.00000 0.01891 0.01858 1.04969 D26 0.85966 -0.00348 0.00000 -0.01617 -0.01653 0.84313 D27 3.05186 -0.00017 0.00000 -0.00926 -0.00957 3.04229 D28 -1.44876 0.00657 0.00000 0.02117 0.02095 -1.42781 D29 1.40587 -0.00104 0.00000 0.00413 0.00416 1.41003 D30 1.03689 -0.00035 0.00000 0.01711 0.01695 1.05384 D31 -0.27505 -0.00336 0.00000 -0.01308 -0.01291 -0.28796 D32 2.91576 -0.00412 0.00000 -0.00630 -0.00628 2.90949 D33 -1.81159 0.01179 0.00000 0.03954 0.03946 -1.77214 D34 -3.12354 0.00878 0.00000 0.00935 0.00960 -3.11394 D35 0.06727 0.00802 0.00000 0.01613 0.01624 0.08351 D36 -0.90683 0.00310 0.00000 -0.00848 -0.00862 -0.91545 D37 -3.05022 0.00549 0.00000 0.00794 0.00788 -3.04234 D38 0.05680 -0.00167 0.00000 -0.00212 -0.00244 0.05436 D39 1.91875 -0.00978 0.00000 -0.03241 -0.03262 1.88614 D40 -0.22464 -0.00740 0.00000 -0.01599 -0.01611 -0.24075 D41 2.88238 -0.01456 0.00000 -0.02605 -0.02643 2.85595 Item Value Threshold Converged? Maximum Force 0.083710 0.000450 NO RMS Force 0.015331 0.000300 NO Maximum Displacement 0.086580 0.001800 NO RMS Displacement 0.029206 0.001200 NO Predicted change in Energy=-3.595104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448126 -0.606884 -0.010748 2 1 0 2.328318 -1.046396 -0.496688 3 6 0 0.417914 -1.501952 0.330639 4 1 0 0.480086 -2.552446 0.124513 5 1 0 -0.509799 -1.162194 0.803220 6 6 0 1.485560 0.737100 0.253427 7 1 0 0.616729 1.254856 0.710677 8 1 0 2.318862 1.357912 -0.025422 9 6 0 -0.805721 0.374622 -0.551075 10 1 0 0.094041 -0.038185 -1.045752 11 6 0 -1.691067 -0.632210 -0.107634 12 1 0 -1.664566 -1.648869 -0.437113 13 1 0 -2.496357 -0.393057 0.574634 14 6 0 -0.826149 1.658376 -0.104232 15 1 0 -1.643222 2.078487 0.460993 16 1 0 0.023458 2.312819 -0.271709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097290 0.000000 3 C 1.406780 2.131114 0.000000 4 H 2.177294 2.463745 1.072330 0.000000 5 H 2.191890 3.123792 1.095180 1.836660 0.000000 6 C 1.370213 2.110396 2.481771 3.442196 2.809101 7 H 2.162811 3.111756 2.789973 3.854583 2.668288 8 H 2.149145 2.450077 3.452421 4.323712 3.878003 9 C 2.516969 3.441577 2.407537 3.267637 2.069659 10 H 1.796719 2.511962 2.035181 2.800011 2.246490 11 C 3.140790 4.059356 2.323002 2.907767 1.583014 12 H 3.310041 4.038520 2.224354 2.394036 1.763170 13 H 3.993412 4.985185 3.127644 3.704697 2.142483 14 C 3.211304 4.173784 3.424103 4.414703 2.979792 15 H 4.121916 5.143460 4.133379 5.105605 3.450186 16 H 3.259209 4.080112 3.882125 4.902684 3.676350 6 7 8 9 10 6 C 0.000000 7 H 1.109962 0.000000 8 H 1.075898 1.857343 0.000000 9 C 2.455318 2.095279 3.317558 0.000000 10 H 2.055543 2.242811 2.817799 1.106656 0.000000 11 C 3.477979 3.091371 4.477374 1.412157 2.102271 12 H 4.011607 3.866956 5.007786 2.201163 2.461187 13 H 4.151637 3.524972 5.158711 2.171359 3.075995 14 C 2.514094 1.705521 3.160315 1.359452 2.147447 15 H 3.410525 2.418282 4.056346 2.151475 3.125486 16 H 2.212781 1.560877 2.498277 2.126544 2.476154 11 12 13 14 15 11 C 0.000000 12 H 1.069045 0.000000 13 H 1.082208 1.814544 0.000000 14 C 2.448444 3.428064 2.731086 0.000000 15 H 2.770109 3.834089 2.617114 1.078694 0.000000 16 H 3.411702 4.309496 3.793090 1.085438 1.835644 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 1.572932 -0.074866 -0.111063 2 1 0 2.512498 -0.175399 -0.668875 3 6 0 0.939965 -1.276066 0.257040 4 1 0 1.343375 -2.236947 0.004336 5 1 0 -0.010874 -1.285311 0.800399 6 6 0 1.166400 1.194813 0.205374 7 1 0 0.208548 1.373186 0.737087 8 1 0 1.713568 2.069640 -0.099326 9 6 0 -0.913870 0.077994 -0.468255 10 1 0 0.034229 0.009422 -1.034907 11 6 0 -1.365391 -1.179863 -0.012065 12 1 0 -1.015994 -2.119189 -0.384147 13 1 0 -2.151771 -1.244876 0.728578 14 6 0 -1.340603 1.268068 0.031478 15 1 0 -2.208616 1.370813 0.663599 16 1 0 -0.781567 2.178178 -0.161799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7517157 3.5847243 2.1814108 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 144.4027817715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000843 -0.004560 -0.011423 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278894619825 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0133 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 0.033361980 -0.006099273 0.016115209 2 1 0.000392855 -0.001618513 -0.001402375 3 6 0.018255190 -0.014861040 0.021158752 4 1 -0.002581243 0.001126343 -0.005031406 5 1 0.018069343 -0.016448346 0.047951806 6 6 0.028733959 -0.015332405 0.018639647 7 1 0.038074905 -0.003284882 0.026566902 8 1 -0.001174253 0.000251934 -0.000201489 9 6 -0.048934065 0.020246554 -0.021354821 10 1 -0.025086345 0.018256629 -0.044134853 11 6 -0.009194298 0.005615434 -0.015339119 12 1 -0.014586116 -0.002064660 -0.016681575 13 1 0.002113951 -0.001911452 0.001748773 14 6 -0.027746537 0.003292078 -0.019467495 15 1 0.001877543 -0.000032639 0.000726452 16 1 -0.011576870 0.012864239 -0.009294407 ------------------------------------------------------------------- Cartesian Forces: Max 0.048934065 RMS 0.019094362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062218987 RMS 0.011253483 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22363 0.00091 0.00741 0.00900 0.00906 Eigenvalues --- 0.01470 0.02002 0.02062 0.02459 0.02607 Eigenvalues --- 0.02709 0.03020 0.03231 0.03686 0.03953 Eigenvalues --- 0.04125 0.05766 0.06135 0.06388 0.07029 Eigenvalues --- 0.08066 0.08467 0.08866 0.09255 0.09627 Eigenvalues --- 0.10622 0.11232 0.15879 0.17250 0.19161 Eigenvalues --- 0.21845 0.21956 0.25375 0.26021 0.26173 Eigenvalues --- 0.26625 0.26972 0.28201 0.39398 0.47377 Eigenvalues --- 0.54345 0.68991 Eigenvectors required to have negative eigenvalues: R7 R2 R11 A8 R3 1 0.34614 -0.26283 -0.25146 -0.24938 0.24631 R14 R15 A10 A12 A9 1 -0.23811 0.21201 0.18623 0.17400 0.16493 RFO step: Lambda0=8.641686826D-05 Lambda=-6.30238878D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.02769123 RMS(Int)= 0.00046961 Iteration 2 RMS(Cart)= 0.00042136 RMS(Int)= 0.00023330 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00023330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07358 0.00158 0.00000 0.00178 0.00178 2.07536 R2 2.65843 0.01478 0.00000 0.00006 0.00021 2.65864 R3 2.58933 0.00320 0.00000 -0.00112 -0.00097 2.58836 R4 3.39531 0.06222 0.00000 0.17501 0.17487 3.57017 R5 2.02641 -0.00029 0.00000 0.00121 0.00121 2.02762 R6 2.06959 0.01496 0.00000 -0.00892 -0.00897 2.06062 R7 2.99146 0.03756 0.00000 0.12154 0.12155 3.11302 R8 3.33191 0.02311 0.00000 0.10527 0.10564 3.43755 R9 2.09752 0.01480 0.00000 -0.00498 -0.00518 2.09234 R10 2.03315 -0.00071 0.00000 -0.00058 -0.00058 2.03257 R11 3.22297 0.04427 0.00000 0.12217 0.12193 3.34490 R12 2.94963 0.02453 0.00000 0.10399 0.10444 3.05407 R13 2.09128 0.01910 0.00000 0.00018 0.00050 2.09177 R14 2.66859 0.00650 0.00000 -0.00690 -0.00705 2.66154 R15 2.56899 -0.00053 0.00000 -0.00003 -0.00013 2.56887 R16 2.02020 0.00037 0.00000 -0.00053 -0.00097 2.01923 R17 2.04508 -0.00089 0.00000 -0.00167 -0.00167 2.04341 R18 2.03844 -0.00105 0.00000 -0.00153 -0.00153 2.03691 R19 2.05118 0.00184 0.00000 -0.00258 -0.00298 2.04820 A1 2.02645 -0.00385 0.00000 -0.00149 -0.00165 2.02481 A2 2.04468 -0.00409 0.00000 -0.00083 -0.00106 2.04361 A3 2.06713 -0.00182 0.00000 -0.01895 -0.01871 2.04842 A4 2.21092 0.00795 0.00000 0.00226 0.00265 2.21357 A5 1.35848 0.00291 0.00000 0.01638 0.01637 1.37485 A6 1.39102 0.00175 0.00000 0.00140 0.00134 1.39236 A7 2.13435 -0.00075 0.00000 -0.01042 -0.01063 2.12372 A8 2.12665 0.00139 0.00000 0.01502 0.01537 2.14202 A9 2.02191 -0.00079 0.00000 -0.00493 -0.00516 2.01675 A10 2.08023 -0.00186 0.00000 -0.02930 -0.02919 2.05104 A11 1.73717 0.00220 0.00000 -0.00925 -0.00978 1.72739 A12 2.11247 -0.00316 0.00000 0.00704 0.00704 2.11951 A13 2.13787 0.00183 0.00000 -0.00007 -0.00011 2.13775 A14 2.03071 0.00091 0.00000 -0.00787 -0.00793 2.02278 A15 2.18431 0.00579 0.00000 -0.00298 -0.00301 2.18131 A16 1.93308 0.00998 0.00000 0.01756 0.01699 1.95007 A17 1.96508 -0.00640 0.00000 -0.00692 -0.00671 1.95837 A18 2.10760 -0.00516 0.00000 -0.00852 -0.00856 2.09904 A19 2.16595 0.00945 0.00000 0.01105 0.01078 2.17673 A20 2.06385 -0.00461 0.00000 -0.02851 -0.02855 2.03531 A21 1.52232 0.01276 0.00000 0.03700 0.03722 1.55954 A22 1.84056 -0.00995 0.00000 -0.04165 -0.04176 1.79881 A23 2.17210 0.00078 0.00000 0.00018 -0.00001 2.17208 A24 2.10242 0.00012 0.00000 0.00277 0.00303 2.10545 A25 2.00745 -0.00090 0.00000 -0.00320 -0.00328 2.00416 A26 1.49163 0.00548 0.00000 0.01404 0.01399 1.50562 A27 2.07442 -0.00530 0.00000 -0.02569 -0.02578 2.04864 A28 2.15483 0.00049 0.00000 0.00384 0.00412 2.15894 A29 2.10236 0.00051 0.00000 0.00283 0.00257 2.10492 A30 2.02520 -0.00118 0.00000 -0.00686 -0.00689 2.01830 D1 -0.00725 -0.00536 0.00000 -0.01750 -0.01745 -0.02470 D2 -3.12266 0.00165 0.00000 -0.00203 -0.00193 -3.12459 D3 -3.09587 -0.00545 0.00000 -0.01599 -0.01600 -3.11187 D4 0.07191 0.00157 0.00000 -0.00052 -0.00049 0.07142 D5 2.01565 -0.00610 0.00000 -0.03139 -0.03103 1.98461 D6 -1.09976 0.00091 0.00000 -0.01592 -0.01552 -1.11528 D7 3.10392 -0.00542 0.00000 -0.01315 -0.01322 3.09069 D8 0.03512 0.00160 0.00000 0.00255 0.00255 0.03767 D9 -0.09114 -0.00532 0.00000 -0.01470 -0.01470 -0.10584 D10 3.12325 0.00170 0.00000 0.00100 0.00108 3.12433 D11 1.06552 -0.00399 0.00000 0.00754 0.00723 1.07275 D12 -2.00327 0.00303 0.00000 0.02324 0.02300 -1.98027 D13 3.10784 -0.00261 0.00000 -0.01205 -0.01213 3.09571 D14 1.13076 0.00032 0.00000 -0.01853 -0.01816 1.11260 D15 -1.16112 -0.00646 0.00000 -0.01334 -0.01361 -1.17473 D16 1.48504 -0.00819 0.00000 -0.01636 -0.01655 1.46850 D17 2.06471 -0.01252 0.00000 -0.03692 -0.03653 2.02819 D18 -1.63195 -0.00160 0.00000 -0.00173 -0.00181 -1.63377 D19 -1.05228 -0.00592 0.00000 -0.02229 -0.02179 -1.07407 D20 -1.06595 0.00238 0.00000 0.01193 0.01166 -1.05428 D21 3.10758 -0.00040 0.00000 0.00273 0.00308 3.11066 D22 -1.31095 0.00677 0.00000 0.01360 0.01382 -1.29713 D23 -2.02338 0.01169 0.00000 0.03566 0.03530 -1.98809 D24 1.76213 0.00021 0.00000 -0.00091 -0.00071 1.76142 D25 1.04969 0.00514 0.00000 0.02115 0.02078 1.07047 D26 0.84313 -0.00346 0.00000 -0.01927 -0.01963 0.82350 D27 3.04229 -0.00106 0.00000 -0.01374 -0.01404 3.02825 D28 -1.42781 0.00520 0.00000 0.02279 0.02258 -1.40523 D29 1.41003 -0.00005 0.00000 0.01035 0.01024 1.42027 D30 1.05384 0.00127 0.00000 0.02302 0.02285 1.07669 D31 -0.28796 -0.00279 0.00000 -0.00903 -0.00889 -0.29686 D32 2.90949 -0.00269 0.00000 -0.00309 -0.00306 2.90643 D33 -1.77214 0.00984 0.00000 0.04007 0.03997 -1.73216 D34 -3.11394 0.00578 0.00000 0.00803 0.00822 -3.10571 D35 0.08351 0.00588 0.00000 0.01397 0.01406 0.09757 D36 -0.91545 0.00109 0.00000 -0.01716 -0.01728 -0.93274 D37 -3.04234 0.00351 0.00000 0.00324 0.00317 -3.03917 D38 0.05436 -0.00157 0.00000 -0.00219 -0.00251 0.05184 D39 1.88614 -0.00804 0.00000 -0.03486 -0.03499 1.85115 D40 -0.24075 -0.00562 0.00000 -0.01446 -0.01453 -0.25528 D41 2.85595 -0.01071 0.00000 -0.01989 -0.02022 2.83573 Item Value Threshold Converged? Maximum Force 0.062219 0.000450 NO RMS Force 0.011253 0.000300 NO Maximum Displacement 0.090758 0.001800 NO RMS Displacement 0.027726 0.001200 NO Predicted change in Energy=-2.648365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460925 -0.617322 0.004737 2 1 0 2.333863 -1.059627 -0.493722 3 6 0 0.433520 -1.511156 0.358074 4 1 0 0.494281 -2.557935 0.130418 5 1 0 -0.488115 -1.188036 0.843073 6 6 0 1.508230 0.725559 0.270275 7 1 0 0.649381 1.254586 0.726832 8 1 0 2.339588 1.342970 -0.020490 9 6 0 -0.842803 0.393908 -0.577072 10 1 0 0.049643 -0.008365 -1.093779 11 6 0 -1.699660 -0.627004 -0.121874 12 1 0 -1.669812 -1.638702 -0.464415 13 1 0 -2.491358 -0.408971 0.581642 14 6 0 -0.849499 1.672919 -0.116618 15 1 0 -1.649053 2.092406 0.472092 16 1 0 -0.002919 2.326750 -0.291445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098233 0.000000 3 C 1.406893 2.130901 0.000000 4 H 2.171675 2.453271 1.072970 0.000000 5 H 2.197107 3.125231 1.090432 1.830191 0.000000 6 C 1.369700 2.110036 2.483064 3.439329 2.824064 7 H 2.164270 3.111721 2.798555 3.862004 2.697001 8 H 2.148355 2.448766 3.452889 4.317984 3.891997 9 C 2.582296 3.494413 2.476443 3.316883 2.155264 10 H 1.889255 2.585127 2.124529 2.862982 2.330709 11 C 3.163134 4.073664 2.358502 2.933517 1.647337 12 H 3.326384 4.045441 2.262026 2.425307 1.819074 13 H 3.999597 4.986233 3.133641 3.706169 2.165242 14 C 3.255456 4.212222 3.465517 4.445998 3.039189 15 H 4.151266 5.170273 4.163625 5.131889 3.499529 16 H 3.301230 4.119346 3.916871 4.928014 3.725086 6 7 8 9 10 6 C 0.000000 7 H 1.107219 0.000000 8 H 1.075592 1.850163 0.000000 9 C 2.520981 2.160450 3.367212 0.000000 10 H 2.127620 2.295508 2.867387 1.106919 0.000000 11 C 3.503393 3.127087 4.495175 1.408428 2.094605 12 H 4.028579 3.894719 5.016246 2.197303 2.451656 13 H 4.169030 3.557070 5.173964 2.169094 3.069887 14 C 2.570227 1.770043 3.207552 1.359386 2.142433 15 H 3.446365 2.459600 4.088221 2.153062 3.122621 16 H 2.272204 1.616143 2.555109 2.126702 2.469669 11 12 13 14 15 11 C 0.000000 12 H 1.068531 0.000000 13 H 1.081324 1.811467 0.000000 14 C 2.452029 3.429389 2.741812 0.000000 15 H 2.783980 3.846900 2.641659 1.077884 0.000000 16 H 3.410622 4.305027 3.799839 1.083862 1.829662 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 1.591646 -0.042439 -0.120025 2 1 0 2.518691 -0.124394 -0.703108 3 6 0 0.995839 -1.257204 0.265604 4 1 0 1.413922 -2.204338 -0.016190 5 1 0 0.065924 -1.303735 0.833171 6 6 0 1.169107 1.219083 0.205705 7 1 0 0.219853 1.387590 0.750183 8 1 0 1.689394 2.103688 -0.116277 9 6 0 -0.963517 0.061883 -0.478508 10 1 0 -0.034573 0.024639 -1.079295 11 6 0 -1.345997 -1.210187 -0.010304 12 1 0 -0.979385 -2.134048 -0.402523 13 1 0 -2.098075 -1.310530 0.760131 14 6 0 -1.395830 1.240770 0.042321 15 1 0 -2.238649 1.326885 0.708711 16 1 0 -0.864593 2.162809 -0.163565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7174655 3.4606490 2.1377366 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 143.5873998617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000750 -0.004313 -0.011710 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251778637390 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0120 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025399137 -0.004440495 0.013715393 2 1 -0.000021335 -0.001323003 -0.001104831 3 6 0.010727050 -0.006999315 0.014129293 4 1 -0.002277216 0.000793906 -0.004095891 5 1 0.016267522 -0.012453854 0.040590175 6 6 0.017835425 -0.013623514 0.013817802 7 1 0.031972688 -0.003757695 0.021504866 8 1 -0.000770493 0.000277735 -0.000077407 9 6 -0.033756296 0.013235245 -0.014343008 10 1 -0.019924876 0.016024769 -0.035668586 11 6 -0.005049069 0.003375872 -0.011686963 12 1 -0.012562322 -0.001771732 -0.015062623 13 1 0.001747742 -0.001556567 0.001623003 14 6 -0.020965596 0.001674291 -0.015522076 15 1 0.001172980 -0.000203670 0.000493318 16 1 -0.009795343 0.010748026 -0.008312464 ------------------------------------------------------------------- Cartesian Forces: Max 0.040590175 RMS 0.014779636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046139091 RMS 0.008368207 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22642 0.00097 0.00747 0.00895 0.00912 Eigenvalues --- 0.01461 0.01942 0.02061 0.02468 0.02604 Eigenvalues --- 0.02689 0.03008 0.03221 0.03697 0.03938 Eigenvalues --- 0.04088 0.05729 0.06092 0.06373 0.06995 Eigenvalues --- 0.07573 0.08374 0.08803 0.09190 0.09607 Eigenvalues --- 0.10513 0.11146 0.15607 0.17104 0.19040 Eigenvalues --- 0.21777 0.21866 0.24888 0.25918 0.26164 Eigenvalues --- 0.26610 0.26967 0.28092 0.39332 0.47258 Eigenvalues --- 0.54286 0.68853 Eigenvectors required to have negative eigenvalues: R7 R2 R11 A8 R3 1 0.33137 -0.26548 -0.26372 -0.25374 0.24863 R14 R15 A10 A12 A9 1 -0.23690 0.21170 0.18775 0.17557 0.16693 RFO step: Lambda0=3.110551389D-04 Lambda=-4.78556564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.02647694 RMS(Int)= 0.00046539 Iteration 2 RMS(Cart)= 0.00045736 RMS(Int)= 0.00023123 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07536 0.00102 0.00000 0.00074 0.00074 2.07610 R2 2.65864 0.01004 0.00000 -0.00521 -0.00516 2.65348 R3 2.58836 0.00036 0.00000 0.00200 0.00215 2.59050 R4 3.57017 0.04614 0.00000 0.16960 0.16957 3.73975 R5 2.02762 -0.00003 0.00000 0.00202 0.00202 2.02964 R6 2.06062 0.00906 0.00000 -0.01292 -0.01306 2.04756 R7 3.11302 0.02737 0.00000 0.12087 0.12087 3.23388 R8 3.43755 0.01988 0.00000 0.11065 0.11091 3.54846 R9 2.09234 0.00902 0.00000 -0.00873 -0.00889 2.08345 R10 2.03257 -0.00042 0.00000 0.00044 0.00044 2.03302 R11 3.34490 0.03320 0.00000 0.10575 0.10562 3.45052 R12 3.05407 0.02062 0.00000 0.11593 0.11627 3.17034 R13 2.09177 0.01209 0.00000 -0.00359 -0.00323 2.08854 R14 2.66154 0.00487 0.00000 -0.00950 -0.00956 2.65199 R15 2.56887 -0.00144 0.00000 0.00476 0.00466 2.57353 R16 2.01923 0.00011 0.00000 0.00028 -0.00013 2.01910 R17 2.04341 -0.00054 0.00000 -0.00111 -0.00111 2.04230 R18 2.03691 -0.00068 0.00000 -0.00088 -0.00088 2.03603 R19 2.04820 0.00124 0.00000 -0.00414 -0.00455 2.04365 A1 2.02481 -0.00224 0.00000 0.00170 0.00158 2.02639 A2 2.04361 -0.00257 0.00000 -0.00006 -0.00032 2.04330 A3 2.04842 -0.00206 0.00000 -0.02450 -0.02430 2.02411 A4 2.21357 0.00482 0.00000 -0.00167 -0.00130 2.21227 A5 1.37485 0.00211 0.00000 0.02028 0.02034 1.39518 A6 1.39236 0.00145 0.00000 0.00006 0.00007 1.39243 A7 2.12372 -0.00121 0.00000 -0.00842 -0.00860 2.11512 A8 2.14202 0.00240 0.00000 0.01172 0.01206 2.15409 A9 2.01675 -0.00134 0.00000 -0.00357 -0.00377 2.01299 A10 2.05104 -0.00308 0.00000 -0.03290 -0.03294 2.01810 A11 1.72739 0.00019 0.00000 -0.01393 -0.01456 1.71283 A12 2.11951 -0.00206 0.00000 0.01313 0.01324 2.13276 A13 2.13775 0.00119 0.00000 -0.00304 -0.00310 2.13465 A14 2.02278 0.00051 0.00000 -0.01093 -0.01103 2.01175 A15 2.18131 0.00359 0.00000 -0.01466 -0.01481 2.16650 A16 1.95007 0.00696 0.00000 0.00464 0.00416 1.95423 A17 1.95837 -0.00397 0.00000 0.00132 0.00167 1.96004 A18 2.09904 -0.00326 0.00000 -0.00922 -0.00935 2.08969 A19 2.17673 0.00570 0.00000 0.00410 0.00381 2.18054 A20 2.03531 -0.00452 0.00000 -0.03773 -0.03773 1.99757 A21 1.55954 0.00947 0.00000 0.03452 0.03485 1.59439 A22 1.79881 -0.00852 0.00000 -0.04281 -0.04289 1.75591 A23 2.17208 0.00034 0.00000 -0.00072 -0.00084 2.17124 A24 2.10545 0.00043 0.00000 0.00337 0.00358 2.10903 A25 2.00416 -0.00080 0.00000 -0.00284 -0.00292 2.00124 A26 1.50562 0.00375 0.00000 0.01792 0.01798 1.52360 A27 2.04864 -0.00426 0.00000 -0.03425 -0.03433 2.01430 A28 2.15894 0.00054 0.00000 0.00145 0.00168 2.16063 A29 2.10492 0.00036 0.00000 0.00520 0.00497 2.10989 A30 2.01830 -0.00104 0.00000 -0.00655 -0.00656 2.01174 D1 -0.02470 -0.00391 0.00000 -0.01222 -0.01220 -0.03690 D2 -3.12459 0.00069 0.00000 -0.00396 -0.00388 -3.12848 D3 -3.11187 -0.00395 0.00000 -0.01148 -0.01146 -3.12332 D4 0.07142 0.00066 0.00000 -0.00322 -0.00314 0.06828 D5 1.98461 -0.00529 0.00000 -0.03042 -0.03004 1.95457 D6 -1.11528 -0.00068 0.00000 -0.02217 -0.02173 -1.13701 D7 3.09069 -0.00396 0.00000 -0.00924 -0.00930 3.08139 D8 0.03767 0.00104 0.00000 0.00308 0.00306 0.04073 D9 -0.10584 -0.00391 0.00000 -0.00994 -0.01000 -0.11584 D10 3.12433 0.00109 0.00000 0.00238 0.00236 3.12669 D11 1.07275 -0.00223 0.00000 0.01828 0.01799 1.09074 D12 -1.98027 0.00277 0.00000 0.03060 0.03035 -1.94992 D13 3.09571 -0.00255 0.00000 -0.01014 -0.01026 3.08545 D14 1.11260 -0.00102 0.00000 -0.02151 -0.02109 1.09151 D15 -1.17473 -0.00484 0.00000 -0.01129 -0.01150 -1.18623 D16 1.46850 -0.00525 0.00000 -0.01135 -0.01153 1.45697 D17 2.02819 -0.00874 0.00000 -0.03149 -0.03104 1.99715 D18 -1.63377 -0.00090 0.00000 -0.00342 -0.00352 -1.63729 D19 -1.07407 -0.00440 0.00000 -0.02357 -0.02303 -1.09710 D20 -1.05428 0.00208 0.00000 0.01067 0.01039 -1.04389 D21 3.11066 0.00023 0.00000 0.00353 0.00383 3.11450 D22 -1.29713 0.00499 0.00000 0.00880 0.00898 -1.28815 D23 -1.98809 0.00864 0.00000 0.03269 0.03222 -1.95587 D24 1.76142 0.00035 0.00000 -0.00246 -0.00229 1.75913 D25 1.07047 0.00400 0.00000 0.02142 0.02095 1.09142 D26 0.82350 -0.00325 0.00000 -0.02044 -0.02073 0.80277 D27 3.02825 -0.00167 0.00000 -0.01836 -0.01860 3.00964 D28 -1.40523 0.00409 0.00000 0.02381 0.02356 -1.38167 D29 1.42027 0.00045 0.00000 0.01295 0.01270 1.43297 D30 1.07669 0.00254 0.00000 0.02870 0.02850 1.10519 D31 -0.29686 -0.00239 0.00000 -0.00381 -0.00376 -0.30062 D32 2.90643 -0.00160 0.00000 0.00009 0.00012 2.90654 D33 -1.73216 0.00841 0.00000 0.04303 0.04287 -1.68929 D34 -3.10571 0.00348 0.00000 0.01052 0.01061 -3.09510 D35 0.09757 0.00427 0.00000 0.01441 0.01449 0.11206 D36 -0.93274 -0.00032 0.00000 -0.02793 -0.02802 -0.96076 D37 -3.03917 0.00205 0.00000 0.00100 0.00088 -3.03828 D38 0.05184 -0.00149 0.00000 0.00320 0.00294 0.05478 D39 1.85115 -0.00657 0.00000 -0.04121 -0.04120 1.80995 D40 -0.25528 -0.00420 0.00000 -0.01228 -0.01230 -0.26758 D41 2.83573 -0.00773 0.00000 -0.01008 -0.01024 2.82549 Item Value Threshold Converged? Maximum Force 0.046139 0.000450 NO RMS Force 0.008368 0.000300 NO Maximum Displacement 0.103042 0.001800 NO RMS Displacement 0.026513 0.001200 NO Predicted change in Energy=-1.977564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468561 -0.628566 0.019115 2 1 0 2.334425 -1.069552 -0.493512 3 6 0 0.446953 -1.519936 0.384415 4 1 0 0.505716 -2.563943 0.139143 5 1 0 -0.463819 -1.211522 0.883810 6 6 0 1.520827 0.714385 0.289194 7 1 0 0.676966 1.254318 0.749528 8 1 0 2.348892 1.330219 -0.014873 9 6 0 -0.872856 0.408662 -0.605816 10 1 0 0.008761 0.021436 -1.148307 11 6 0 -1.703813 -0.620375 -0.136730 12 1 0 -1.674374 -1.628390 -0.489790 13 1 0 -2.479310 -0.419059 0.588578 14 6 0 -0.865452 1.683987 -0.128185 15 1 0 -1.647260 2.098198 0.486662 16 1 0 -0.028004 2.342120 -0.315500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098625 0.000000 3 C 1.404161 2.129825 0.000000 4 H 2.164985 2.444920 1.074040 0.000000 5 H 2.195821 3.122074 1.083523 1.823066 0.000000 6 C 1.370835 2.111161 2.480819 3.435170 2.828693 7 H 2.169189 3.113309 2.807615 3.870532 2.720256 8 H 2.147784 2.447081 3.449665 4.311092 3.896078 9 C 2.636023 3.533325 2.538099 3.360328 2.238592 10 H 1.978988 2.650986 2.217448 2.930644 2.423430 11 C 3.176211 4.078778 2.388849 2.955602 1.711298 12 H 3.337166 4.047565 2.296960 2.454303 1.877764 13 H 3.994230 4.976556 3.133150 3.703093 2.185718 14 C 3.288954 4.237293 3.500041 4.471742 3.093447 15 H 4.166795 5.181621 4.181755 5.147002 3.537302 16 H 3.343149 4.153585 3.953598 4.955906 3.775798 6 7 8 9 10 6 C 0.000000 7 H 1.102514 0.000000 8 H 1.075826 1.839947 0.000000 9 C 2.573758 2.225768 3.402667 0.000000 10 H 2.198393 2.359719 2.910980 1.105210 0.000000 11 C 3.515864 3.157220 4.499343 1.403371 2.090005 12 H 4.037910 3.921061 5.016531 2.192139 2.447143 13 H 4.168383 3.576056 5.170654 2.166193 3.066154 14 C 2.609341 1.825937 3.235738 1.361852 2.137516 15 H 3.462760 2.486616 4.100069 2.155862 3.119049 16 H 2.326812 1.677670 2.600761 2.129863 2.465866 11 12 13 14 15 11 C 0.000000 12 H 1.068463 0.000000 13 H 1.080738 1.809222 0.000000 14 C 2.452144 3.428842 2.746105 0.000000 15 H 2.789705 3.852486 2.653163 1.077419 0.000000 16 H 3.408324 4.301844 3.801363 1.081454 1.823445 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 1.604826 -0.009420 -0.129983 2 1 0 2.516927 -0.068759 -0.739514 3 6 0 1.050670 -1.234844 0.273644 4 1 0 1.483650 -2.168817 -0.032598 5 1 0 0.147376 -1.314852 0.866670 6 6 0 1.160422 1.242666 0.207619 7 1 0 0.224877 1.402532 0.768632 8 1 0 1.650065 2.137884 -0.133312 9 6 0 -1.005911 0.041169 -0.490691 10 1 0 -0.103214 0.037956 -1.128356 11 6 0 -1.321517 -1.238220 -0.007985 12 1 0 -0.940293 -2.148745 -0.416916 13 1 0 -2.036431 -1.367687 0.792098 14 6 0 -1.444164 1.210081 0.053570 15 1 0 -2.258481 1.275921 0.755983 16 1 0 -0.950428 2.145979 -0.169731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6913587 3.3658937 2.1069971 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9487902795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000542 -0.004135 -0.012177 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.231610254475 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0111 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 0.020532757 -0.001265599 0.012332972 2 1 -0.000245983 -0.001011124 -0.000961983 3 6 0.004572983 -0.002777647 0.007986435 4 1 -0.002073659 0.000540828 -0.003207566 5 1 0.013768197 -0.009137327 0.035438996 6 6 0.011125566 -0.012485720 0.009394536 7 1 0.026306315 -0.004355582 0.018478836 8 1 -0.000464483 0.000206717 -0.000050365 9 6 -0.022373689 0.010874073 -0.008438825 10 1 -0.015595045 0.013631689 -0.029576582 11 6 -0.002561706 0.000705678 -0.008630650 12 1 -0.010929328 -0.001572984 -0.013537493 13 1 0.001423192 -0.001289314 0.001458655 14 6 -0.016066259 -0.000865019 -0.013317600 15 1 0.000679273 -0.000449030 0.000375199 16 1 -0.008098129 0.009250361 -0.007744563 ------------------------------------------------------------------- Cartesian Forces: Max 0.035438996 RMS 0.011786984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034335014 RMS 0.006378218 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23041 0.00099 0.00751 0.00890 0.00917 Eigenvalues --- 0.01455 0.01770 0.02062 0.02492 0.02608 Eigenvalues --- 0.02662 0.02988 0.03208 0.03730 0.03920 Eigenvalues --- 0.04054 0.05664 0.06023 0.06347 0.06931 Eigenvalues --- 0.07245 0.08269 0.08767 0.09151 0.09576 Eigenvalues --- 0.10443 0.11053 0.15411 0.16967 0.18933 Eigenvalues --- 0.21713 0.21798 0.24692 0.25889 0.26162 Eigenvalues --- 0.26602 0.26963 0.28060 0.39273 0.47094 Eigenvalues --- 0.54230 0.68822 Eigenvectors required to have negative eigenvalues: R7 R11 R2 A8 R3 1 0.30478 -0.28309 -0.26780 -0.25907 0.25190 R14 R15 A10 A12 A9 1 -0.23494 0.21147 0.19408 0.17523 0.16931 RFO step: Lambda0=8.506183529D-04 Lambda=-3.67222360D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02627322 RMS(Int)= 0.00050121 Iteration 2 RMS(Cart)= 0.00051110 RMS(Int)= 0.00024371 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00024371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07610 0.00066 0.00000 0.00020 0.00020 2.07630 R2 2.65348 0.00828 0.00000 -0.01038 -0.01044 2.64304 R3 2.59050 -0.00245 0.00000 0.00595 0.00615 2.59665 R4 3.73975 0.03434 0.00000 0.16087 0.16091 3.90065 R5 2.02964 0.00009 0.00000 0.00191 0.00191 2.03155 R6 2.04756 0.00584 0.00000 -0.01331 -0.01353 2.03403 R7 3.23388 0.01951 0.00000 0.12100 0.12091 3.35480 R8 3.54846 0.01708 0.00000 0.11065 0.11079 3.65925 R9 2.08345 0.00551 0.00000 -0.01130 -0.01135 2.07210 R10 2.03302 -0.00022 0.00000 0.00126 0.00126 2.03428 R11 3.45052 0.02515 0.00000 0.08581 0.08591 3.53643 R12 3.17034 0.01749 0.00000 0.12925 0.12948 3.29982 R13 2.08854 0.00789 0.00000 -0.00556 -0.00522 2.08333 R14 2.65199 0.00489 0.00000 -0.01267 -0.01265 2.63934 R15 2.57353 -0.00354 0.00000 0.00754 0.00739 2.58092 R16 2.01910 -0.00003 0.00000 0.00162 0.00128 2.02038 R17 2.04230 -0.00028 0.00000 -0.00069 -0.00069 2.04160 R18 2.03603 -0.00045 0.00000 -0.00004 -0.00004 2.03598 R19 2.04365 0.00106 0.00000 -0.00554 -0.00601 2.03764 A1 2.02639 -0.00109 0.00000 0.00407 0.00402 2.03041 A2 2.04330 -0.00165 0.00000 -0.00099 -0.00127 2.04203 A3 2.02411 -0.00226 0.00000 -0.02996 -0.02984 1.99428 A4 2.21227 0.00274 0.00000 -0.00307 -0.00273 2.20954 A5 1.39518 0.00146 0.00000 0.02465 0.02471 1.41990 A6 1.39243 0.00138 0.00000 -0.00096 -0.00082 1.39160 A7 2.11512 -0.00134 0.00000 -0.00388 -0.00400 2.11112 A8 2.15409 0.00306 0.00000 0.00384 0.00410 2.15819 A9 2.01299 -0.00183 0.00000 -0.00003 -0.00017 2.01282 A10 2.01810 -0.00408 0.00000 -0.03242 -0.03259 1.98551 A11 1.71283 -0.00135 0.00000 -0.01591 -0.01659 1.69623 A12 2.13276 -0.00166 0.00000 0.01988 0.02016 2.15292 A13 2.13465 0.00086 0.00000 -0.00660 -0.00673 2.12792 A14 2.01175 0.00052 0.00000 -0.01393 -0.01411 1.99764 A15 2.16650 0.00195 0.00000 -0.02960 -0.02988 2.13662 A16 1.95423 0.00461 0.00000 -0.01315 -0.01333 1.94090 A17 1.96004 -0.00223 0.00000 0.00902 0.00951 1.96955 A18 2.08969 -0.00193 0.00000 -0.01154 -0.01183 2.07786 A19 2.18054 0.00311 0.00000 -0.00017 -0.00040 2.18014 A20 1.99757 -0.00446 0.00000 -0.04537 -0.04531 1.95227 A21 1.59439 0.00716 0.00000 0.03006 0.03038 1.62477 A22 1.75591 -0.00741 0.00000 -0.04035 -0.04039 1.71552 A23 2.17124 0.00015 0.00000 -0.00150 -0.00155 2.16969 A24 2.10903 0.00055 0.00000 0.00389 0.00402 2.11305 A25 2.00124 -0.00076 0.00000 -0.00234 -0.00243 1.99881 A26 1.52360 0.00273 0.00000 0.02400 0.02423 1.54783 A27 2.01430 -0.00351 0.00000 -0.04715 -0.04730 1.96701 A28 2.16063 0.00031 0.00000 -0.00146 -0.00125 2.15938 A29 2.10989 0.00039 0.00000 0.00787 0.00755 2.11744 A30 2.01174 -0.00079 0.00000 -0.00601 -0.00594 2.00579 D1 -0.03690 -0.00273 0.00000 -0.00430 -0.00433 -0.04123 D2 -3.12848 -0.00003 0.00000 -0.00273 -0.00270 -3.13118 D3 -3.12332 -0.00280 0.00000 -0.00474 -0.00469 -3.12802 D4 0.06828 -0.00009 0.00000 -0.00317 -0.00306 0.06522 D5 1.95457 -0.00460 0.00000 -0.02630 -0.02597 1.92860 D6 -1.13701 -0.00190 0.00000 -0.02473 -0.02434 -1.16135 D7 3.08139 -0.00286 0.00000 -0.00421 -0.00426 3.07713 D8 0.04073 0.00062 0.00000 0.00472 0.00466 0.04539 D9 -0.11584 -0.00278 0.00000 -0.00363 -0.00375 -0.11958 D10 3.12669 0.00070 0.00000 0.00530 0.00517 3.13186 D11 1.09074 -0.00094 0.00000 0.02994 0.02967 1.12041 D12 -1.94992 0.00254 0.00000 0.03887 0.03858 -1.91133 D13 3.08545 -0.00245 0.00000 -0.00457 -0.00478 3.08066 D14 1.09151 -0.00185 0.00000 -0.01956 -0.01909 1.07242 D15 -1.18623 -0.00373 0.00000 -0.00702 -0.00716 -1.19340 D16 1.45697 -0.00304 0.00000 -0.00824 -0.00842 1.44855 D17 1.99715 -0.00581 0.00000 -0.02702 -0.02660 1.97055 D18 -1.63729 -0.00048 0.00000 -0.00664 -0.00676 -1.64405 D19 -1.09710 -0.00325 0.00000 -0.02543 -0.02495 -1.12205 D20 -1.04389 0.00177 0.00000 0.00802 0.00778 -1.03611 D21 3.11450 0.00059 0.00000 0.00276 0.00300 3.11749 D22 -1.28815 0.00362 0.00000 0.00152 0.00168 -1.28647 D23 -1.95587 0.00638 0.00000 0.02873 0.02800 -1.92787 D24 1.75913 0.00040 0.00000 -0.00660 -0.00641 1.75272 D25 1.09142 0.00316 0.00000 0.02061 0.01991 1.11132 D26 0.80277 -0.00278 0.00000 -0.01804 -0.01823 0.78453 D27 3.00964 -0.00194 0.00000 -0.02016 -0.02033 2.98931 D28 -1.38167 0.00310 0.00000 0.02118 0.02084 -1.36083 D29 1.43297 0.00063 0.00000 0.01342 0.01307 1.44604 D30 1.10519 0.00350 0.00000 0.03236 0.03216 1.13735 D31 -0.30062 -0.00208 0.00000 0.00485 0.00483 -0.29579 D32 2.90654 -0.00070 0.00000 0.00415 0.00415 2.91070 D33 -1.68929 0.00732 0.00000 0.04298 0.04283 -1.64646 D34 -3.09510 0.00174 0.00000 0.01547 0.01550 -3.07960 D35 0.11206 0.00312 0.00000 0.01477 0.01483 0.12688 D36 -0.96076 -0.00123 0.00000 -0.03923 -0.03931 -1.00007 D37 -3.03828 0.00102 0.00000 0.00217 0.00200 -3.03628 D38 0.05478 -0.00134 0.00000 0.01235 0.01219 0.06697 D39 1.80995 -0.00527 0.00000 -0.04664 -0.04654 1.76340 D40 -0.26758 -0.00301 0.00000 -0.00524 -0.00523 -0.27281 D41 2.82549 -0.00537 0.00000 0.00494 0.00495 2.83044 Item Value Threshold Converged? Maximum Force 0.034335 0.000450 NO RMS Force 0.006378 0.000300 NO Maximum Displacement 0.110882 0.001800 NO RMS Displacement 0.026339 0.001200 NO Predicted change in Energy=-1.473456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470231 -0.640042 0.032608 2 1 0 2.330087 -1.073251 -0.496718 3 6 0 0.459858 -1.531146 0.408458 4 1 0 0.517819 -2.573357 0.151230 5 1 0 -0.437329 -1.233098 0.923023 6 6 0 1.521873 0.704583 0.310891 7 1 0 0.698310 1.254952 0.781173 8 1 0 2.344220 1.320976 -0.009493 9 6 0 -0.896682 0.419024 -0.635607 10 1 0 -0.029053 0.050049 -1.206983 11 6 0 -1.705833 -0.611725 -0.152345 12 1 0 -1.678985 -1.618153 -0.512122 13 1 0 -2.463757 -0.422351 0.593905 14 6 0 -0.871578 1.691173 -0.139311 15 1 0 -1.633042 2.096557 0.506148 16 1 0 -0.049927 2.357788 -0.347128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098730 0.000000 3 C 1.398636 2.127620 0.000000 4 H 2.158441 2.440178 1.075048 0.000000 5 H 2.187085 3.114451 1.076362 1.817765 0.000000 6 C 1.374090 2.113323 2.477071 3.431983 2.822726 7 H 2.178810 3.117087 2.821014 3.883987 2.738647 8 H 2.147375 2.443340 3.443850 4.304347 3.889716 9 C 2.677762 3.557838 2.594887 3.402098 2.317291 10 H 2.064138 2.707733 2.312761 3.004343 2.519937 11 C 3.181571 4.076794 2.418689 2.980736 1.775282 12 H 3.342304 4.045962 2.330170 2.485639 1.936394 13 H 3.979787 4.959240 3.132306 3.703051 2.207270 14 C 3.308805 4.245049 3.529322 4.494559 3.141414 15 H 4.164555 5.172989 4.189273 5.153666 3.562319 16 H 3.382612 4.178382 3.994322 4.988677 3.828554 6 7 8 9 10 6 C 0.000000 7 H 1.096507 0.000000 8 H 1.076494 1.827165 0.000000 9 C 2.612817 2.291297 3.421839 0.000000 10 H 2.266655 2.435901 2.946466 1.102449 0.000000 11 C 3.516439 3.183684 4.489840 1.396678 2.088492 12 H 4.039547 3.947008 5.007723 2.185711 2.447040 13 H 4.151545 3.584282 5.149749 2.162252 3.064987 14 C 2.627670 1.871397 3.239638 1.365762 2.131446 15 H 3.453868 2.493820 4.084853 2.158692 3.113807 16 H 2.374159 1.746188 2.630764 2.135187 2.462813 11 12 13 14 15 11 C 0.000000 12 H 1.069138 0.000000 13 H 1.080370 1.808066 0.000000 14 C 2.449386 3.426738 2.745838 0.000000 15 H 2.788137 3.852020 2.653807 1.077396 0.000000 16 H 3.405580 4.299902 3.800170 1.078274 1.817299 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 1.611527 0.026472 -0.140957 2 1 0 2.505480 -0.002843 -0.779076 3 6 0 1.108674 -1.209018 0.279621 4 1 0 1.560056 -2.129210 -0.044770 5 1 0 0.234883 -1.317936 0.898637 6 6 0 1.137211 1.266956 0.211675 7 1 0 0.220978 1.418699 0.794615 8 1 0 1.589611 2.173709 -0.151608 9 6 0 -1.041600 0.014512 -0.503152 10 1 0 -0.171947 0.047410 -1.179920 11 6 0 -1.292595 -1.265757 -0.004531 12 1 0 -0.895994 -2.164961 -0.425480 13 1 0 -1.968822 -1.418728 0.824032 14 6 0 -1.484712 1.175113 0.064263 15 1 0 -2.264764 1.218465 0.806167 16 1 0 -1.040515 2.125729 -0.184117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6700593 3.2980594 2.0877570 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4693439619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.000302 -0.004117 -0.013320 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.216695562001 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0104 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 0.018109808 0.003029961 0.011433371 2 1 -0.000334687 -0.000672051 -0.000940183 3 6 -0.000124565 -0.000691490 0.003274270 4 1 -0.001969446 0.000341866 -0.002459598 5 1 0.010770031 -0.006768455 0.031594933 6 6 0.007342792 -0.011932665 0.005247737 7 1 0.021066669 -0.005206423 0.017034044 8 1 -0.000230781 0.000071652 -0.000108357 9 6 -0.013680122 0.010914121 -0.003997992 10 1 -0.012171334 0.011055567 -0.025287744 11 6 -0.001632597 -0.002219218 -0.005933673 12 1 -0.009571038 -0.001275356 -0.012000726 13 1 0.001072160 -0.001112669 0.001219566 14 6 -0.012599964 -0.003144867 -0.011904122 15 1 0.000394632 -0.000678246 0.000332055 16 1 -0.006441556 0.008288272 -0.007503582 ------------------------------------------------------------------- Cartesian Forces: Max 0.031594933 RMS 0.009820459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025775942 RMS 0.005088535 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23105 0.00104 0.00725 0.00883 0.00924 Eigenvalues --- 0.01451 0.01482 0.02059 0.02510 0.02622 Eigenvalues --- 0.02651 0.02966 0.03196 0.03769 0.03900 Eigenvalues --- 0.04041 0.05570 0.05967 0.06316 0.06900 Eigenvalues --- 0.07106 0.08166 0.08741 0.09119 0.09526 Eigenvalues --- 0.10376 0.10967 0.15269 0.16843 0.18842 Eigenvalues --- 0.21668 0.21741 0.24607 0.25875 0.26162 Eigenvalues --- 0.26596 0.26960 0.28046 0.39230 0.46971 Eigenvalues --- 0.54188 0.68806 Eigenvectors required to have negative eigenvalues: R11 R2 R7 A8 R3 1 -0.30598 -0.26763 0.26731 -0.26406 0.25427 R14 R15 A10 A12 A9 1 -0.23143 0.20846 0.20553 0.17174 0.17161 RFO step: Lambda0=1.731758958D-03 Lambda=-2.80596083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.02756810 RMS(Int)= 0.00060312 Iteration 2 RMS(Cart)= 0.00061371 RMS(Int)= 0.00029260 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00029260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07630 0.00046 0.00000 -0.00006 -0.00006 2.07624 R2 2.64304 0.00855 0.00000 -0.01476 -0.01491 2.62813 R3 2.59665 -0.00536 0.00000 0.00859 0.00884 2.60550 R4 3.90065 0.02578 0.00000 0.15035 0.15039 4.05104 R5 2.03155 0.00015 0.00000 0.00147 0.00147 2.03302 R6 2.03403 0.00458 0.00000 -0.00794 -0.00823 2.02580 R7 3.35480 0.01355 0.00000 0.12261 0.12242 3.47722 R8 3.65925 0.01471 0.00000 0.10292 0.10296 3.76222 R9 2.07210 0.00366 0.00000 -0.01096 -0.01090 2.06119 R10 2.03428 -0.00010 0.00000 0.00194 0.00194 2.03622 R11 3.53643 0.01942 0.00000 0.06076 0.06121 3.59764 R12 3.29982 0.01502 0.00000 0.14074 0.14078 3.44060 R13 2.08333 0.00567 0.00000 -0.00571 -0.00541 2.07792 R14 2.63934 0.00617 0.00000 -0.01601 -0.01592 2.62342 R15 2.58092 -0.00548 0.00000 0.01173 0.01152 2.59244 R16 2.02038 -0.00025 0.00000 0.00294 0.00271 2.02309 R17 2.04160 -0.00010 0.00000 -0.00071 -0.00071 2.04089 R18 2.03598 -0.00034 0.00000 0.00049 0.00049 2.03648 R19 2.03764 0.00122 0.00000 -0.00652 -0.00708 2.03057 A1 2.03041 -0.00022 0.00000 0.00665 0.00668 2.03708 A2 2.04203 -0.00113 0.00000 -0.00206 -0.00234 2.03968 A3 1.99428 -0.00241 0.00000 -0.03587 -0.03582 1.95846 A4 2.20954 0.00136 0.00000 -0.00454 -0.00429 2.20525 A5 1.41990 0.00083 0.00000 0.02720 0.02726 1.44716 A6 1.39160 0.00158 0.00000 0.00068 0.00096 1.39257 A7 2.11112 -0.00136 0.00000 0.00081 0.00077 2.11190 A8 2.15819 0.00364 0.00000 -0.00534 -0.00524 2.15294 A9 2.01282 -0.00233 0.00000 0.00456 0.00451 2.01733 A10 1.98551 -0.00478 0.00000 -0.02694 -0.02718 1.95833 A11 1.69623 -0.00235 0.00000 -0.01238 -0.01307 1.68316 A12 2.15292 -0.00166 0.00000 0.02541 0.02584 2.17876 A13 2.12792 0.00068 0.00000 -0.00978 -0.00995 2.11798 A14 1.99764 0.00077 0.00000 -0.01604 -0.01630 1.98134 A15 2.13662 0.00081 0.00000 -0.04587 -0.04631 2.09031 A16 1.94090 0.00280 0.00000 -0.03388 -0.03352 1.90737 A17 1.96955 -0.00094 0.00000 0.01817 0.01871 1.98826 A18 2.07786 -0.00108 0.00000 -0.01459 -0.01497 2.06289 A19 2.18014 0.00137 0.00000 -0.00541 -0.00554 2.17460 A20 1.95227 -0.00440 0.00000 -0.05099 -0.05079 1.90148 A21 1.62477 0.00541 0.00000 0.02196 0.02221 1.64698 A22 1.71552 -0.00650 0.00000 -0.03114 -0.03116 1.68436 A23 2.16969 0.00001 0.00000 -0.00262 -0.00259 2.16710 A24 2.11305 0.00070 0.00000 0.00499 0.00505 2.11810 A25 1.99881 -0.00080 0.00000 -0.00198 -0.00209 1.99672 A26 1.54783 0.00213 0.00000 0.03269 0.03318 1.58101 A27 1.96701 -0.00296 0.00000 -0.06259 -0.06292 1.90409 A28 2.15938 -0.00003 0.00000 -0.00567 -0.00545 2.15393 A29 2.11744 0.00047 0.00000 0.01167 0.01113 2.12857 A30 2.00579 -0.00049 0.00000 -0.00540 -0.00523 2.00056 D1 -0.04123 -0.00179 0.00000 0.00407 0.00399 -0.03724 D2 -3.13118 -0.00047 0.00000 0.00297 0.00294 -3.12823 D3 -3.12802 -0.00191 0.00000 0.00295 0.00301 -3.12501 D4 0.06522 -0.00058 0.00000 0.00185 0.00196 0.06718 D5 1.92860 -0.00411 0.00000 -0.02283 -0.02258 1.90602 D6 -1.16135 -0.00278 0.00000 -0.02392 -0.02363 -1.18498 D7 3.07713 -0.00199 0.00000 0.00107 0.00104 3.07818 D8 0.04539 0.00031 0.00000 0.00688 0.00676 0.05214 D9 -0.11958 -0.00185 0.00000 0.00244 0.00228 -0.11731 D10 3.13186 0.00045 0.00000 0.00825 0.00799 3.13985 D11 1.12041 -0.00003 0.00000 0.04103 0.04077 1.16118 D12 -1.91133 0.00227 0.00000 0.04684 0.04648 -1.86485 D13 3.08066 -0.00230 0.00000 0.00405 0.00375 3.08442 D14 1.07242 -0.00231 0.00000 -0.01331 -0.01283 1.05958 D15 -1.19340 -0.00292 0.00000 0.00167 0.00153 -1.19187 D16 1.44855 -0.00147 0.00000 -0.00831 -0.00845 1.44010 D17 1.97055 -0.00362 0.00000 -0.02379 -0.02351 1.94704 D18 -1.64405 -0.00022 0.00000 -0.00927 -0.00936 -1.65341 D19 -1.12205 -0.00238 0.00000 -0.02475 -0.02442 -1.14647 D20 -1.03611 0.00170 0.00000 0.00868 0.00858 -1.02753 D21 3.11749 0.00087 0.00000 0.00388 0.00406 3.12155 D22 -1.28647 0.00247 0.00000 -0.00947 -0.00929 -1.29575 D23 -1.92787 0.00460 0.00000 0.02090 0.01978 -1.90809 D24 1.75272 0.00033 0.00000 -0.01475 -0.01449 1.73824 D25 1.11132 0.00246 0.00000 0.01561 0.01458 1.12590 D26 0.78453 -0.00210 0.00000 -0.01006 -0.01006 0.77447 D27 2.98931 -0.00188 0.00000 -0.01746 -0.01759 2.97172 D28 -1.36083 0.00202 0.00000 0.01320 0.01277 -1.34806 D29 1.44604 0.00042 0.00000 0.00717 0.00675 1.45279 D30 1.13735 0.00423 0.00000 0.03369 0.03353 1.17088 D31 -0.29579 -0.00175 0.00000 0.01928 0.01923 -0.27656 D32 2.91070 0.00007 0.00000 0.01155 0.01156 2.92225 D33 -1.64646 0.00653 0.00000 0.04179 0.04165 -1.60481 D34 -3.07960 0.00055 0.00000 0.02739 0.02736 -3.05224 D35 0.12688 0.00237 0.00000 0.01965 0.01969 0.14657 D36 -1.00007 -0.00176 0.00000 -0.04963 -0.04981 -1.04988 D37 -3.03628 0.00035 0.00000 0.00580 0.00552 -3.03076 D38 0.06697 -0.00117 0.00000 0.02552 0.02552 0.09249 D39 1.76340 -0.00412 0.00000 -0.05198 -0.05189 1.71151 D40 -0.27281 -0.00201 0.00000 0.00345 0.00344 -0.26937 D41 2.83044 -0.00353 0.00000 0.02317 0.02344 2.85388 Item Value Threshold Converged? Maximum Force 0.025776 0.000450 NO RMS Force 0.005089 0.000300 NO Maximum Displacement 0.117456 0.001800 NO RMS Displacement 0.027665 0.001200 NO Predicted change in Energy=-1.077151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467631 -0.650180 0.044372 2 1 0 2.322785 -1.067427 -0.504954 3 6 0 0.475011 -1.544993 0.429338 4 1 0 0.535032 -2.586274 0.165647 5 1 0 -0.409919 -1.251726 0.958574 6 6 0 1.511596 0.696690 0.335947 7 1 0 0.711506 1.255016 0.823629 8 1 0 2.324156 1.317569 -0.003625 9 6 0 -0.915182 0.423011 -0.666814 10 1 0 -0.064326 0.073233 -1.269138 11 6 0 -1.710315 -0.600027 -0.168409 12 1 0 -1.686831 -1.608630 -0.526593 13 1 0 -2.451825 -0.414628 0.594596 14 6 0 -0.864910 1.692753 -0.149876 15 1 0 -1.601973 2.085875 0.530959 16 1 0 -0.066222 2.371717 -0.385924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098700 0.000000 3 C 1.390749 2.124909 0.000000 4 H 2.152419 2.439808 1.075826 0.000000 5 H 2.173205 3.105407 1.072007 1.817328 0.000000 6 C 1.378770 2.115951 2.471512 3.429363 2.806459 7 H 2.192884 3.123315 2.837506 3.901229 2.749465 8 H 2.146619 2.437117 3.435265 4.297627 3.873276 9 C 2.708380 3.568198 2.647116 3.442660 2.387869 10 H 2.143718 2.753795 2.407147 3.080716 2.614890 11 C 3.185457 4.074018 2.454774 3.016348 1.840063 12 H 3.345932 4.046034 2.364618 2.524215 1.990880 13 H 3.964892 4.942880 3.141880 3.717709 2.236648 14 C 3.311770 4.231557 3.551602 4.513254 3.178936 15 H 4.140681 5.140054 4.184184 5.150652 3.569794 16 H 3.416098 4.189181 4.037103 5.024680 3.880096 6 7 8 9 10 6 C 0.000000 7 H 1.090737 0.000000 8 H 1.077521 1.813533 0.000000 9 C 2.640016 2.357916 3.425400 0.000000 10 H 2.334208 2.525510 2.975692 1.099588 0.000000 11 C 3.509496 3.207887 4.470043 1.388254 2.091450 12 H 4.035890 3.971849 4.992409 2.177766 2.452052 13 H 4.124395 3.584248 5.115503 2.157329 3.067844 14 C 2.622203 1.903789 3.214388 1.371860 2.125213 15 H 3.414993 2.475513 4.036157 2.161357 3.107320 16 H 2.411706 1.820687 2.640320 2.144083 2.462336 11 12 13 14 15 11 C 0.000000 12 H 1.070573 0.000000 13 H 1.079994 1.807739 0.000000 14 C 2.443746 3.422952 2.741094 0.000000 15 H 2.777575 3.843824 2.641745 1.077656 0.000000 16 H 3.403177 4.299921 3.796873 1.074529 1.811328 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 1.612375 0.059108 -0.153488 2 1 0 2.483571 0.063974 -0.822917 3 6 0 1.166127 -1.183712 0.282913 4 1 0 1.636647 -2.090847 -0.053419 5 1 0 0.319523 -1.312878 0.927719 6 6 0 1.105673 1.286223 0.218599 7 1 0 0.214285 1.432830 0.829860 8 1 0 1.516174 2.203505 -0.170163 9 6 0 -1.070556 -0.015126 -0.516385 10 1 0 -0.239410 0.048955 -1.233451 11 6 0 -1.270255 -1.287570 0.001547 12 1 0 -0.858880 -2.180531 -0.422150 13 1 0 -1.911546 -1.452835 0.854671 14 6 0 -1.508609 1.143464 0.073344 15 1 0 -2.246811 1.167548 0.858086 16 1 0 -1.122081 2.105952 -0.207413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6535574 3.2516072 2.0783962 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1213919517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000146 -0.004145 -0.012089 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.205886956388 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0098 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 0.016932463 0.006583895 0.010714402 2 1 -0.000359378 -0.000349844 -0.000978175 3 6 -0.003255344 0.000238674 0.000556108 4 1 -0.002018122 0.000225058 -0.001799569 5 1 0.008193931 -0.005619744 0.027837859 6 6 0.004952111 -0.010194015 0.001504776 7 1 0.016546478 -0.006433959 0.016755321 8 1 -0.000099717 -0.000048635 -0.000243306 9 6 -0.006972202 0.012258614 -0.000608364 10 1 -0.009919992 0.008381989 -0.022190384 11 6 -0.001985416 -0.004700875 -0.003932426 12 1 -0.008380725 -0.000867201 -0.010370612 13 1 0.000634584 -0.000976742 0.000941918 14 6 -0.009688504 -0.005301022 -0.010993536 15 1 0.000308053 -0.000828872 0.000415827 16 1 -0.004888220 0.007632679 -0.007609837 ------------------------------------------------------------------- Cartesian Forces: Max 0.027837859 RMS 0.008577123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019717158 RMS 0.004290040 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22786 0.00102 0.00604 0.00881 0.00916 Eigenvalues --- 0.01145 0.01457 0.02056 0.02514 0.02623 Eigenvalues --- 0.02681 0.02950 0.03189 0.03787 0.03872 Eigenvalues --- 0.04074 0.05493 0.05935 0.06287 0.06893 Eigenvalues --- 0.07035 0.08093 0.08722 0.09090 0.09427 Eigenvalues --- 0.10308 0.10888 0.15136 0.16733 0.18760 Eigenvalues --- 0.21640 0.21690 0.24576 0.25869 0.26161 Eigenvalues --- 0.26591 0.26959 0.28038 0.39203 0.46880 Eigenvalues --- 0.54155 0.68799 Eigenvectors required to have negative eigenvalues: R11 A8 R2 R3 R14 1 -0.32515 -0.26662 -0.26450 0.25570 -0.22704 R7 A10 R15 A9 A12 1 0.22538 0.21803 0.20277 0.17286 0.16606 RFO step: Lambda0=2.537272937D-03 Lambda=-2.16878066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03039755 RMS(Int)= 0.00077718 Iteration 2 RMS(Cart)= 0.00079863 RMS(Int)= 0.00037788 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00037788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07624 0.00034 0.00000 -0.00025 -0.00025 2.07599 R2 2.62813 0.00962 0.00000 -0.01591 -0.01598 2.61216 R3 2.60550 -0.00708 0.00000 0.01172 0.01211 2.61761 R4 4.05104 0.01972 0.00000 0.13397 0.13381 4.18485 R5 2.03302 0.00011 0.00000 0.00067 0.00067 2.03368 R6 2.02580 0.00393 0.00000 -0.00271 -0.00299 2.02281 R7 3.47722 0.00938 0.00000 0.12456 0.12429 3.60151 R8 3.76222 0.01269 0.00000 0.09136 0.09144 3.85366 R9 2.06119 0.00230 0.00000 -0.01271 -0.01255 2.04864 R10 2.03622 -0.00003 0.00000 0.00227 0.00227 2.03849 R11 3.59764 0.01516 0.00000 0.03705 0.03786 3.63550 R12 3.44060 0.01296 0.00000 0.14824 0.14816 3.58876 R13 2.07792 0.00445 0.00000 -0.00402 -0.00377 2.07415 R14 2.62342 0.00783 0.00000 -0.01923 -0.01921 2.60421 R15 2.59244 -0.00712 0.00000 0.01346 0.01316 2.60560 R16 2.02309 -0.00055 0.00000 0.00318 0.00301 2.02610 R17 2.04089 0.00006 0.00000 -0.00066 -0.00066 2.04023 R18 2.03648 -0.00025 0.00000 0.00107 0.00107 2.03755 R19 2.03057 0.00159 0.00000 -0.00658 -0.00723 2.02334 A1 2.03708 0.00033 0.00000 0.00779 0.00784 2.04492 A2 2.03968 -0.00080 0.00000 -0.00305 -0.00332 2.03636 A3 1.95846 -0.00250 0.00000 -0.03931 -0.03927 1.91919 A4 2.20525 0.00048 0.00000 -0.00459 -0.00439 2.20086 A5 1.44716 0.00026 0.00000 0.02532 0.02535 1.47251 A6 1.39257 0.00184 0.00000 0.00421 0.00456 1.39713 A7 2.11190 -0.00122 0.00000 0.00532 0.00535 2.11725 A8 2.15294 0.00409 0.00000 -0.01111 -0.01118 2.14176 A9 2.01733 -0.00288 0.00000 0.00582 0.00585 2.02318 A10 1.95833 -0.00500 0.00000 -0.01769 -0.01790 1.94043 A11 1.68316 -0.00272 0.00000 -0.00409 -0.00458 1.67858 A12 2.17876 -0.00189 0.00000 0.02859 0.02907 2.20783 A13 2.11798 0.00065 0.00000 -0.01204 -0.01221 2.10576 A14 1.98134 0.00111 0.00000 -0.01639 -0.01667 1.96467 A15 2.09031 -0.00011 0.00000 -0.06224 -0.06275 2.02756 A16 1.90737 0.00117 0.00000 -0.05614 -0.05508 1.85229 A17 1.98826 -0.00016 0.00000 0.02286 0.02329 2.01155 A18 2.06289 -0.00060 0.00000 -0.01789 -0.01829 2.04460 A19 2.17460 0.00043 0.00000 -0.00472 -0.00470 2.16989 A20 1.90148 -0.00431 0.00000 -0.05226 -0.05193 1.84955 A21 1.64698 0.00404 0.00000 0.01103 0.01108 1.65806 A22 1.68436 -0.00563 0.00000 -0.01778 -0.01781 1.66655 A23 2.16710 -0.00008 0.00000 -0.00508 -0.00511 2.16199 A24 2.11810 0.00088 0.00000 0.00746 0.00754 2.12564 A25 1.99672 -0.00090 0.00000 -0.00171 -0.00184 1.99488 A26 1.58101 0.00204 0.00000 0.04194 0.04252 1.62353 A27 1.90409 -0.00273 0.00000 -0.07850 -0.07903 1.82506 A28 2.15393 -0.00044 0.00000 -0.00889 -0.00853 2.14540 A29 2.12857 0.00058 0.00000 0.01361 0.01268 2.14125 A30 2.00056 -0.00015 0.00000 -0.00431 -0.00407 1.99650 D1 -0.03724 -0.00110 0.00000 0.01146 0.01138 -0.02586 D2 -3.12823 -0.00059 0.00000 0.01069 0.01062 -3.11761 D3 -3.12501 -0.00132 0.00000 0.00817 0.00825 -3.11676 D4 0.06718 -0.00081 0.00000 0.00740 0.00749 0.07467 D5 1.90602 -0.00375 0.00000 -0.01967 -0.01950 1.88652 D6 -1.18498 -0.00324 0.00000 -0.02043 -0.02026 -1.20524 D7 3.07818 -0.00126 0.00000 0.00875 0.00875 3.08693 D8 0.05214 0.00010 0.00000 0.00803 0.00786 0.06000 D9 -0.11731 -0.00101 0.00000 0.01234 0.01218 -0.10513 D10 3.13985 0.00036 0.00000 0.01161 0.01128 -3.13206 D11 1.16118 0.00066 0.00000 0.05080 0.05053 1.21171 D12 -1.86485 0.00202 0.00000 0.05007 0.04963 -1.81522 D13 3.08442 -0.00202 0.00000 0.01489 0.01458 3.09900 D14 1.05958 -0.00233 0.00000 -0.00111 -0.00070 1.05888 D15 -1.19187 -0.00219 0.00000 0.01347 0.01325 -1.17862 D16 1.44010 -0.00058 0.00000 -0.01278 -0.01281 1.42729 D17 1.94704 -0.00224 0.00000 -0.02441 -0.02422 1.92282 D18 -1.65341 -0.00012 0.00000 -0.01353 -0.01355 -1.66696 D19 -1.14647 -0.00178 0.00000 -0.02516 -0.02496 -1.17143 D20 -1.02753 0.00183 0.00000 0.01385 0.01405 -1.01348 D21 3.12155 0.00110 0.00000 0.00711 0.00733 3.12888 D22 -1.29575 0.00148 0.00000 -0.02349 -0.02320 -1.31896 D23 -1.90809 0.00318 0.00000 0.00968 0.00810 -1.90000 D24 1.73824 0.00020 0.00000 -0.02283 -0.02239 1.71585 D25 1.12590 0.00191 0.00000 0.01034 0.00891 1.13481 D26 0.77447 -0.00114 0.00000 0.00449 0.00468 0.77916 D27 2.97172 -0.00145 0.00000 -0.00763 -0.00787 2.96385 D28 -1.34806 0.00082 0.00000 -0.00329 -0.00375 -1.35181 D29 1.45279 -0.00005 0.00000 -0.00327 -0.00367 1.44912 D30 1.17088 0.00467 0.00000 0.03329 0.03330 1.20418 D31 -0.27656 -0.00130 0.00000 0.03586 0.03590 -0.24066 D32 2.92225 0.00072 0.00000 0.02059 0.02064 2.94289 D33 -1.60481 0.00585 0.00000 0.03569 0.03566 -1.56915 D34 -3.05224 -0.00012 0.00000 0.03826 0.03825 -3.01399 D35 0.14657 0.00190 0.00000 0.02299 0.02299 0.16956 D36 -1.04988 -0.00206 0.00000 -0.05802 -0.05845 -1.10833 D37 -3.03076 -0.00005 0.00000 0.01117 0.01082 -3.01994 D38 0.09249 -0.00085 0.00000 0.03929 0.03946 0.13195 D39 1.71151 -0.00319 0.00000 -0.05265 -0.05285 1.65866 D40 -0.26937 -0.00117 0.00000 0.01655 0.01642 -0.25295 D41 2.85388 -0.00197 0.00000 0.04466 0.04506 2.89894 Item Value Threshold Converged? Maximum Force 0.019717 0.000450 NO RMS Force 0.004290 0.000300 NO Maximum Displacement 0.112831 0.001800 NO RMS Displacement 0.030639 0.001200 NO Predicted change in Energy=-7.813144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462475 -0.656356 0.054759 2 1 0 2.313909 -1.049898 -0.517111 3 6 0 0.493158 -1.560717 0.446285 4 1 0 0.559128 -2.601402 0.180233 5 1 0 -0.383588 -1.270847 0.987677 6 6 0 1.491469 0.693674 0.363460 7 1 0 0.718296 1.254701 0.876015 8 1 0 2.289566 1.323318 0.002578 9 6 0 -0.930380 0.420175 -0.694758 10 1 0 -0.099062 0.086185 -1.328846 11 6 0 -1.721494 -0.586120 -0.184230 12 1 0 -1.700062 -1.599150 -0.534731 13 1 0 -2.450701 -0.399123 0.589668 14 6 0 -0.843719 1.688121 -0.160012 15 1 0 -1.549506 2.069880 0.560192 16 1 0 -0.073277 2.379541 -0.433450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098568 0.000000 3 C 1.382294 2.122310 0.000000 4 H 2.148251 2.443913 1.076179 0.000000 5 H 2.157749 3.096723 1.070427 1.819631 0.000000 6 C 1.385178 2.119400 2.466934 3.429338 2.786544 7 H 2.209163 3.130169 2.856910 3.921604 2.757718 8 H 2.146138 2.429572 3.426604 4.292948 3.853033 9 C 2.728818 3.566242 2.693023 3.480541 2.447268 10 H 2.214526 2.787835 2.492809 3.151770 2.699772 11 C 3.193697 4.075583 2.500414 3.065196 1.905836 12 H 3.352312 4.051414 2.402933 2.572863 2.039268 13 H 3.957934 4.934570 3.167991 3.751899 2.278437 14 C 3.295638 4.194625 3.565078 4.525898 3.206930 15 H 4.093880 5.081296 4.167336 5.139220 3.564066 16 H 3.437084 4.179319 4.076814 5.058294 3.929532 6 7 8 9 10 6 C 0.000000 7 H 1.084094 0.000000 8 H 1.078724 1.799024 0.000000 9 C 2.657062 2.425261 3.416138 0.000000 10 H 2.400569 2.625817 3.001455 1.097591 0.000000 11 C 3.501566 3.235014 4.446285 1.378089 2.096288 12 H 4.031087 3.997890 4.974601 2.166954 2.456455 13 H 4.097082 3.586038 5.077559 2.152295 3.073504 14 C 2.591534 1.923823 3.158638 1.378822 2.118227 15 H 3.343677 2.430471 3.950540 2.163271 3.099564 16 H 2.434264 1.899092 2.624644 2.154535 2.462089 11 12 13 14 15 11 C 0.000000 12 H 1.072165 0.000000 13 H 1.079644 1.807705 0.000000 14 C 2.437878 3.417585 2.738795 0.000000 15 H 2.763708 3.831879 2.628497 1.078225 0.000000 16 H 3.402040 4.299612 3.797353 1.070706 1.806230 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 1.608689 0.081057 -0.166939 2 1 0 2.452592 0.118320 -0.869285 3 6 0 1.216324 -1.165822 0.282593 4 1 0 1.702203 -2.062537 -0.060896 5 1 0 0.392125 -1.306861 0.950888 6 6 0 1.074112 1.296402 0.227880 7 1 0 0.215501 1.444093 0.873041 8 1 0 1.443090 2.220691 -0.188283 9 6 0 -1.093509 -0.042318 -0.526590 10 1 0 -0.303116 0.039097 -1.283794 11 6 0 -1.265664 -1.299607 0.010732 12 1 0 -0.843777 -2.191601 -0.408669 13 1 0 -1.879721 -1.466168 0.882983 14 6 0 -1.507465 1.125295 0.078780 15 1 0 -2.196003 1.143107 0.908338 16 1 0 -1.177815 2.091816 -0.243058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6360050 3.2248323 2.0760596 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8812890579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000726 -0.004173 -0.007981 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.198034237467 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.015278129 0.007805971 0.010325033 2 1 -0.000337754 -0.000038329 -0.000948024 3 6 -0.003599194 0.001250788 -0.000620105 4 1 -0.002021533 0.000152818 -0.001291307 5 1 0.006175301 -0.005378303 0.023945340 6 6 0.002894619 -0.007240495 -0.002226518 7 1 0.012379084 -0.007513602 0.017787171 8 1 -0.000053209 -0.000156809 -0.000491185 9 6 -0.001831905 0.012405720 0.000625586 10 1 -0.008723675 0.005862734 -0.019869108 11 6 -0.003558212 -0.006097149 -0.002421296 12 1 -0.007376792 -0.000643823 -0.008741547 13 1 0.000197392 -0.000797546 0.000620768 14 6 -0.006239834 -0.006019693 -0.009205344 15 1 0.000408997 -0.000883223 0.000563907 16 1 -0.003591414 0.007290942 -0.008053370 ------------------------------------------------------------------- Cartesian Forces: Max 0.023945340 RMS 0.007635175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015430013 RMS 0.003714172 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22399 -0.00007 0.00281 0.00872 0.00895 Eigenvalues --- 0.00977 0.01450 0.02055 0.02510 0.02614 Eigenvalues --- 0.02704 0.02939 0.03183 0.03756 0.03843 Eigenvalues --- 0.04115 0.05447 0.05919 0.06258 0.06925 Eigenvalues --- 0.06998 0.08074 0.08715 0.09049 0.09269 Eigenvalues --- 0.10236 0.10828 0.15021 0.16640 0.18685 Eigenvalues --- 0.21596 0.21652 0.24559 0.25864 0.26160 Eigenvalues --- 0.26585 0.26958 0.28031 0.39176 0.46788 Eigenvalues --- 0.54137 0.68797 Eigenvectors required to have negative eigenvalues: R11 A8 R2 R3 A10 1 -0.33597 -0.26733 -0.26082 0.25730 0.22651 R14 R15 R7 R8 A9 1 -0.22333 0.19680 0.18995 -0.18758 0.17374 RFO step: Lambda0=2.597059628D-03 Lambda=-1.92456221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03526362 RMS(Int)= 0.00098506 Iteration 2 RMS(Cart)= 0.00105430 RMS(Int)= 0.00048521 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00048521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07599 0.00025 0.00000 -0.00074 -0.00074 2.07525 R2 2.61216 0.00941 0.00000 -0.01694 -0.01707 2.59509 R3 2.61761 -0.00720 0.00000 0.01196 0.01225 2.62986 R4 4.18485 0.01543 0.00000 0.12111 0.12083 4.30568 R5 2.03368 0.00005 0.00000 0.00054 0.00054 2.03423 R6 2.02281 0.00373 0.00000 0.00751 0.00721 2.03002 R7 3.60151 0.00683 0.00000 0.11801 0.11773 3.71924 R8 3.85366 0.01118 0.00000 0.07755 0.07756 3.93122 R9 2.04864 0.00148 0.00000 -0.01073 -0.01065 2.03799 R10 2.03849 0.00003 0.00000 0.00235 0.00235 2.04085 R11 3.63550 0.01144 0.00000 0.01146 0.01280 3.64830 R12 3.58876 0.01133 0.00000 0.14715 0.14664 3.73540 R13 2.07415 0.00352 0.00000 -0.00267 -0.00234 2.07181 R14 2.60421 0.00938 0.00000 -0.01683 -0.01675 2.58746 R15 2.60560 -0.00667 0.00000 0.01829 0.01811 2.62371 R16 2.02610 -0.00071 0.00000 0.00335 0.00329 2.02939 R17 2.04023 0.00017 0.00000 -0.00094 -0.00094 2.03929 R18 2.03755 -0.00020 0.00000 0.00096 0.00096 2.03851 R19 2.02334 0.00204 0.00000 -0.00535 -0.00590 2.01744 A1 2.04492 0.00056 0.00000 0.00959 0.00968 2.05460 A2 2.03636 -0.00059 0.00000 -0.00180 -0.00193 2.03443 A3 1.91919 -0.00258 0.00000 -0.04367 -0.04354 1.87565 A4 2.20086 0.00003 0.00000 -0.00764 -0.00761 2.19326 A5 1.47251 -0.00004 0.00000 0.02073 0.02078 1.49329 A6 1.39713 0.00209 0.00000 0.01211 0.01244 1.40957 A7 2.11725 -0.00108 0.00000 0.00672 0.00686 2.12411 A8 2.14176 0.00429 0.00000 -0.01103 -0.01133 2.13043 A9 2.02318 -0.00321 0.00000 0.00404 0.00417 2.02736 A10 1.94043 -0.00460 0.00000 -0.00918 -0.00945 1.93098 A11 1.67858 -0.00234 0.00000 0.00881 0.00844 1.68702 A12 2.20783 -0.00190 0.00000 0.02652 0.02681 2.23464 A13 2.10576 0.00051 0.00000 -0.01242 -0.01253 2.09323 A14 1.96467 0.00134 0.00000 -0.01313 -0.01334 1.95132 A15 2.02756 -0.00115 0.00000 -0.07854 -0.07929 1.94827 A16 1.85229 -0.00047 0.00000 -0.07628 -0.07471 1.77758 A17 2.01155 0.00036 0.00000 0.02945 0.02972 2.04127 A18 2.04460 -0.00039 0.00000 -0.01724 -0.01745 2.02715 A19 2.16989 -0.00011 0.00000 -0.01256 -0.01255 2.15734 A20 1.84955 -0.00430 0.00000 -0.05472 -0.05422 1.79533 A21 1.65806 0.00272 0.00000 0.00169 0.00170 1.65975 A22 1.66655 -0.00466 0.00000 -0.00419 -0.00425 1.66229 A23 2.16199 -0.00014 0.00000 -0.00423 -0.00424 2.15775 A24 2.12564 0.00113 0.00000 0.00801 0.00809 2.13373 A25 1.99488 -0.00105 0.00000 -0.00323 -0.00341 1.99147 A26 1.62353 0.00231 0.00000 0.05407 0.05468 1.67821 A27 1.82506 -0.00289 0.00000 -0.09007 -0.09070 1.73436 A28 2.14540 -0.00079 0.00000 -0.01318 -0.01269 2.13271 A29 2.14125 0.00067 0.00000 0.01659 0.01523 2.15648 A30 1.99650 0.00012 0.00000 -0.00374 -0.00361 1.99289 D1 -0.02586 -0.00059 0.00000 0.01144 0.01135 -0.01450 D2 -3.11761 -0.00044 0.00000 0.01826 0.01819 -3.09942 D3 -3.11676 -0.00084 0.00000 0.00789 0.00787 -3.10889 D4 0.07467 -0.00069 0.00000 0.01470 0.01470 0.08938 D5 1.88652 -0.00347 0.00000 -0.02645 -0.02629 1.86023 D6 -1.20524 -0.00331 0.00000 -0.01963 -0.01945 -1.22469 D7 3.08693 -0.00046 0.00000 0.01802 0.01795 3.10488 D8 0.06000 -0.00001 0.00000 0.00769 0.00749 0.06749 D9 -0.10513 -0.00018 0.00000 0.02185 0.02170 -0.08343 D10 -3.13206 0.00027 0.00000 0.01152 0.01124 -3.12082 D11 1.21171 0.00142 0.00000 0.06114 0.06073 1.27244 D12 -1.81522 0.00188 0.00000 0.05081 0.05026 -1.76496 D13 3.09900 -0.00151 0.00000 0.02453 0.02431 3.12331 D14 1.05888 -0.00190 0.00000 0.01012 0.01038 1.06926 D15 -1.17862 -0.00140 0.00000 0.02756 0.02718 -1.15143 D16 1.42729 -0.00020 0.00000 -0.01748 -0.01744 1.40985 D17 1.92282 -0.00139 0.00000 -0.02227 -0.02226 1.90057 D18 -1.66696 -0.00010 0.00000 -0.01111 -0.01106 -1.67803 D19 -1.17143 -0.00128 0.00000 -0.01589 -0.01588 -1.18731 D20 -1.01348 0.00233 0.00000 0.02795 0.02829 -0.98520 D21 3.12888 0.00149 0.00000 0.02020 0.02047 -3.13384 D22 -1.31896 0.00047 0.00000 -0.03951 -0.03902 -1.35798 D23 -1.90000 0.00185 0.00000 -0.00685 -0.00871 -1.90871 D24 1.71585 0.00002 0.00000 -0.03010 -0.02946 1.68638 D25 1.13481 0.00140 0.00000 0.00257 0.00085 1.13565 D26 0.77916 -0.00014 0.00000 0.02125 0.02199 0.80115 D27 2.96385 -0.00087 0.00000 0.00413 0.00362 2.96746 D28 -1.35181 -0.00033 0.00000 -0.01860 -0.01905 -1.37086 D29 1.44912 -0.00073 0.00000 -0.02209 -0.02244 1.42669 D30 1.20418 0.00476 0.00000 0.03271 0.03284 1.23702 D31 -0.24066 -0.00067 0.00000 0.04740 0.04745 -0.19322 D32 2.94289 0.00117 0.00000 0.03035 0.03043 2.97332 D33 -1.56915 0.00525 0.00000 0.03660 0.03664 -1.53251 D34 -3.01399 -0.00018 0.00000 0.05130 0.05125 -2.96274 D35 0.16956 0.00166 0.00000 0.03424 0.03424 0.20380 D36 -1.10833 -0.00241 0.00000 -0.06497 -0.06579 -1.17413 D37 -3.01994 -0.00027 0.00000 0.01098 0.01051 -3.00943 D38 0.13195 -0.00029 0.00000 0.05322 0.05370 0.18565 D39 1.65866 -0.00276 0.00000 -0.06000 -0.06052 1.59814 D40 -0.25295 -0.00062 0.00000 0.01595 0.01579 -0.23716 D41 2.89894 -0.00064 0.00000 0.05819 0.05897 2.95792 Item Value Threshold Converged? Maximum Force 0.015430 0.000450 NO RMS Force 0.003714 0.000300 NO Maximum Displacement 0.133952 0.001800 NO RMS Displacement 0.035729 0.001200 NO Predicted change in Energy=-6.552581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457278 -0.655811 0.062306 2 1 0 2.305024 -1.019792 -0.533373 3 6 0 0.515013 -1.572606 0.459130 4 1 0 0.588393 -2.612136 0.189370 5 1 0 -0.361381 -1.287247 1.010945 6 6 0 1.463927 0.695933 0.393161 7 1 0 0.716835 1.250164 0.938832 8 1 0 2.243034 1.339967 0.012965 9 6 0 -0.941164 0.408084 -0.725965 10 1 0 -0.132700 0.084556 -1.392078 11 6 0 -1.739526 -0.570944 -0.197850 12 1 0 -1.726157 -1.592376 -0.529177 13 1 0 -2.458861 -0.369661 0.580997 14 6 0 -0.806278 1.672960 -0.169578 15 1 0 -1.478622 2.041834 0.589069 16 1 0 -0.068603 2.379055 -0.481024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098175 0.000000 3 C 1.373261 2.120095 0.000000 4 H 2.144368 2.450456 1.076466 0.000000 5 H 2.146193 3.092922 1.074242 1.825483 0.000000 6 C 1.391661 2.123586 2.459890 3.428033 2.765214 7 H 2.224700 3.137265 2.870344 3.936439 2.757934 8 H 2.145454 2.422971 3.415874 4.288131 3.831604 9 C 2.739665 3.551571 2.729108 3.507009 2.495426 10 H 2.278466 2.810597 2.567623 3.208287 2.776448 11 C 3.208494 4.083188 2.553016 3.120194 1.968136 12 H 3.370647 4.071645 2.449486 2.629328 2.080311 13 H 3.960690 4.935493 3.210273 3.803659 2.329429 14 C 3.255861 4.130794 3.560166 4.520620 3.217824 15 H 4.021725 4.994938 4.129847 5.108008 3.536804 16 H 3.440048 4.145963 4.103672 5.078687 3.969063 6 7 8 9 10 6 C 0.000000 7 H 1.078460 0.000000 8 H 1.079970 1.787338 0.000000 9 C 2.668289 2.495919 3.399050 0.000000 10 H 2.471857 2.741075 3.032212 1.096353 0.000000 11 C 3.495194 3.262237 4.422307 1.369227 2.106597 12 H 4.032828 4.025331 4.964577 2.157957 2.468969 13 H 4.069280 3.582866 5.035206 2.148591 3.083888 14 C 2.534776 1.930597 3.072867 1.388407 2.114531 15 H 3.241670 2.359895 3.830826 2.165021 3.093119 16 H 2.438391 1.976689 2.582130 2.169352 2.469586 11 12 13 14 15 11 C 0.000000 12 H 1.073908 0.000000 13 H 1.079148 1.806757 0.000000 14 C 2.430403 3.411438 2.732525 0.000000 15 H 2.741154 3.810410 2.603122 1.078731 0.000000 16 H 3.402156 4.303727 3.794294 1.067583 1.801935 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 1.601817 0.078976 -0.181896 2 1 0 2.415175 0.136866 -0.917482 3 6 0 1.245078 -1.164305 0.279444 4 1 0 1.730467 -2.058687 -0.071634 5 1 0 0.434564 -1.305324 0.970225 6 6 0 1.057314 1.288096 0.240318 7 1 0 0.239635 1.445353 0.925699 8 1 0 1.394827 2.214339 -0.200697 9 6 0 -1.110939 -0.057134 -0.539939 10 1 0 -0.361508 0.019004 -1.336524 11 6 0 -1.292170 -1.290728 0.025908 12 1 0 -0.877560 -2.196164 -0.376040 13 1 0 -1.890503 -1.435491 0.912250 14 6 0 -1.467630 1.132722 0.080291 15 1 0 -2.102636 1.158670 0.951930 16 1 0 -1.183278 2.095672 -0.282484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6204893 3.2173480 2.0832673 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7527561494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001436 -0.004076 0.000967 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.191316038425 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0091 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 0.012885090 0.005409288 0.010199554 2 1 -0.000221569 0.000212568 -0.000824299 3 6 -0.003295966 0.001904859 -0.000509731 4 1 -0.002003766 0.000133609 -0.000707316 5 1 0.006135661 -0.005969051 0.019367603 6 6 -0.000773629 -0.000628314 -0.005821471 7 1 0.009365458 -0.008524089 0.019751362 8 1 -0.000183191 -0.000155379 -0.000766950 9 6 0.000707178 0.010495427 0.002203524 10 1 -0.008596512 0.003622574 -0.017597415 11 6 -0.004365534 -0.005110379 -0.002905630 12 1 -0.006486492 -0.000316414 -0.007355274 13 1 -0.000111210 -0.000533211 0.000422450 14 6 -0.000878006 -0.006587245 -0.007500509 15 1 0.000760448 -0.000881176 0.000961626 16 1 -0.002937960 0.006926932 -0.008917526 ------------------------------------------------------------------- Cartesian Forces: Max 0.019751362 RMS 0.006854403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012161575 RMS 0.003139959 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22251 -0.00572 0.00154 0.00839 0.00897 Eigenvalues --- 0.00970 0.01446 0.02053 0.02505 0.02604 Eigenvalues --- 0.02710 0.02933 0.03181 0.03724 0.03815 Eigenvalues --- 0.04122 0.05454 0.05920 0.06224 0.06935 Eigenvalues --- 0.06986 0.08089 0.08715 0.08868 0.09137 Eigenvalues --- 0.10155 0.10750 0.14901 0.16550 0.18605 Eigenvalues --- 0.21501 0.21632 0.24540 0.25861 0.26158 Eigenvalues --- 0.26575 0.26956 0.28025 0.39146 0.46676 Eigenvalues --- 0.54111 0.68762 Eigenvectors required to have negative eigenvalues: R11 A8 R3 R2 A10 1 0.33653 0.26781 -0.26065 0.25808 -0.22918 R14 R8 R15 R7 A9 1 0.22358 0.19644 -0.19179 -0.17557 -0.17443 RFO step: Lambda0=1.625991911D-03 Lambda=-2.24714974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.03836503 RMS(Int)= 0.00126464 Iteration 2 RMS(Cart)= 0.00133245 RMS(Int)= 0.00061704 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00061704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07525 0.00021 0.00000 -0.00096 -0.00096 2.07429 R2 2.59509 0.00809 0.00000 -0.00941 -0.00918 2.58590 R3 2.62986 -0.00401 0.00000 0.01989 0.02050 2.65036 R4 4.30568 0.01216 0.00000 0.09453 0.09379 4.39946 R5 2.03423 -0.00009 0.00000 -0.00034 -0.00034 2.03388 R6 2.03002 0.00202 0.00000 0.00250 0.00243 2.03245 R7 3.71924 0.00563 0.00000 0.10542 0.10515 3.82439 R8 3.93122 0.00995 0.00000 0.08893 0.08926 4.02048 R9 2.03799 -0.00025 0.00000 -0.01666 -0.01658 2.02141 R10 2.04085 0.00005 0.00000 0.00189 0.00189 2.04274 R11 3.64830 0.00749 0.00000 0.00033 0.00159 3.64989 R12 3.73540 0.00985 0.00000 0.14445 0.14423 3.87963 R13 2.07181 0.00207 0.00000 -0.00086 -0.00060 2.07121 R14 2.58746 0.00827 0.00000 -0.01872 -0.01894 2.56853 R15 2.62371 -0.00533 0.00000 0.01216 0.01173 2.63543 R16 2.02939 -0.00074 0.00000 -0.00179 -0.00199 2.02741 R17 2.03929 0.00028 0.00000 0.00020 0.00020 2.03950 R18 2.03851 -0.00010 0.00000 0.00154 0.00154 2.04004 R19 2.01744 0.00231 0.00000 -0.00391 -0.00460 2.01284 A1 2.05460 0.00040 0.00000 0.00478 0.00475 2.05935 A2 2.03443 -0.00048 0.00000 -0.00424 -0.00451 2.02992 A3 1.87565 -0.00262 0.00000 -0.03943 -0.03920 1.83645 A4 2.19326 0.00010 0.00000 -0.00017 0.00009 2.19334 A5 1.49329 -0.00010 0.00000 0.01355 0.01330 1.50659 A6 1.40957 0.00207 0.00000 0.01365 0.01390 1.42346 A7 2.12411 -0.00056 0.00000 0.00855 0.00864 2.13275 A8 2.13043 0.00373 0.00000 -0.00392 -0.00410 2.12633 A9 2.02736 -0.00317 0.00000 -0.00483 -0.00476 2.02260 A10 1.93098 -0.00377 0.00000 -0.01015 -0.01037 1.92062 A11 1.68702 -0.00165 0.00000 0.00988 0.00958 1.69660 A12 2.23464 -0.00157 0.00000 0.02778 0.02784 2.26249 A13 2.09323 0.00032 0.00000 -0.01409 -0.01426 2.07897 A14 1.95132 0.00128 0.00000 -0.01136 -0.01160 1.93972 A15 1.94827 -0.00286 0.00000 -0.09532 -0.09566 1.85262 A16 1.77758 -0.00274 0.00000 -0.09551 -0.09314 1.68444 A17 2.04127 0.00036 0.00000 0.01763 0.01769 2.05896 A18 2.02715 -0.00068 0.00000 -0.02203 -0.02215 2.00499 A19 2.15734 0.00038 0.00000 0.00871 0.00871 2.16605 A20 1.79533 -0.00435 0.00000 -0.05386 -0.05360 1.74172 A21 1.65975 0.00186 0.00000 -0.00078 -0.00129 1.65846 A22 1.66229 -0.00384 0.00000 -0.01140 -0.01118 1.65111 A23 2.15775 -0.00018 0.00000 -0.00899 -0.00911 2.14864 A24 2.13373 0.00118 0.00000 0.01276 0.01300 2.14673 A25 1.99147 -0.00103 0.00000 -0.00352 -0.00371 1.98776 A26 1.67821 0.00338 0.00000 0.06073 0.06101 1.73922 A27 1.73436 -0.00386 0.00000 -0.09882 -0.09956 1.63480 A28 2.13271 -0.00114 0.00000 -0.01055 -0.00963 2.12308 A29 2.15648 0.00071 0.00000 0.00895 0.00698 2.16346 A30 1.99289 0.00038 0.00000 -0.00043 -0.00036 1.99253 D1 -0.01450 -0.00026 0.00000 0.01110 0.01113 -0.00338 D2 -3.09942 -0.00006 0.00000 0.01563 0.01570 -3.08372 D3 -3.10889 -0.00074 0.00000 0.00154 0.00162 -3.10728 D4 0.08938 -0.00054 0.00000 0.00607 0.00619 0.09557 D5 1.86023 -0.00325 0.00000 -0.02603 -0.02589 1.83434 D6 -1.22469 -0.00305 0.00000 -0.02150 -0.02131 -1.24600 D7 3.10488 0.00047 0.00000 0.03414 0.03421 3.13909 D8 0.06749 0.00001 0.00000 0.00471 0.00455 0.07204 D9 -0.08343 0.00097 0.00000 0.04381 0.04380 -0.03963 D10 -3.12082 0.00051 0.00000 0.01439 0.01415 -3.10668 D11 1.27244 0.00241 0.00000 0.07162 0.07126 1.34370 D12 -1.76496 0.00194 0.00000 0.04220 0.04161 -1.72335 D13 3.12331 -0.00070 0.00000 0.03099 0.03077 -3.12910 D14 1.06926 -0.00089 0.00000 0.02476 0.02483 1.09409 D15 -1.15143 -0.00055 0.00000 0.03152 0.03091 -1.12053 D16 1.40985 -0.00048 0.00000 -0.02437 -0.02424 1.38560 D17 1.90057 -0.00138 0.00000 -0.03022 -0.03010 1.87047 D18 -1.67803 -0.00035 0.00000 -0.02049 -0.02035 -1.69838 D19 -1.18731 -0.00125 0.00000 -0.02634 -0.02621 -1.21352 D20 -0.98520 0.00261 0.00000 0.03590 0.03651 -0.94868 D21 -3.13384 0.00174 0.00000 0.02493 0.02532 -3.10851 D22 -1.35798 -0.00039 0.00000 -0.04874 -0.04811 -1.40609 D23 -1.90871 0.00083 0.00000 -0.01704 -0.01936 -1.92807 D24 1.68638 0.00001 0.00000 -0.02164 -0.02069 1.66569 D25 1.13565 0.00123 0.00000 0.01005 0.00805 1.14371 D26 0.80115 0.00112 0.00000 0.03416 0.03489 0.83604 D27 2.96746 -0.00008 0.00000 0.01579 0.01475 2.98221 D28 -1.37086 -0.00153 0.00000 -0.03852 -0.03900 -1.40986 D29 1.42669 -0.00129 0.00000 -0.02435 -0.02491 1.40178 D30 1.23702 0.00461 0.00000 0.03796 0.03813 1.27515 D31 -0.19322 -0.00003 0.00000 0.03917 0.03951 -0.15371 D32 2.97332 0.00145 0.00000 0.02629 0.02633 2.99965 D33 -1.53251 0.00458 0.00000 0.02900 0.02897 -1.50353 D34 -2.96274 -0.00006 0.00000 0.03022 0.03035 -2.93239 D35 0.20380 0.00143 0.00000 0.01734 0.01717 0.22097 D36 -1.17413 -0.00317 0.00000 -0.07337 -0.07460 -1.24873 D37 -3.00943 -0.00045 0.00000 0.00827 0.00790 -3.00152 D38 0.18565 0.00074 0.00000 0.05722 0.05761 0.24327 D39 1.59814 -0.00294 0.00000 -0.05684 -0.05815 1.53999 D40 -0.23716 -0.00023 0.00000 0.02481 0.02435 -0.21281 D41 2.95792 0.00097 0.00000 0.07376 0.07406 3.03198 Item Value Threshold Converged? Maximum Force 0.012162 0.000450 NO RMS Force 0.003140 0.000300 NO Maximum Displacement 0.175939 0.001800 NO RMS Displacement 0.039104 0.001200 NO Predicted change in Energy=-7.289278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446138 -0.647143 0.072739 2 1 0 2.290563 -0.980455 -0.544289 3 6 0 0.530689 -1.584047 0.468571 4 1 0 0.614991 -2.620812 0.192162 5 1 0 -0.347459 -1.317519 1.029444 6 6 0 1.429157 0.711226 0.421421 7 1 0 0.717765 1.257072 1.004687 8 1 0 2.189916 1.366574 0.021086 9 6 0 -0.950759 0.393004 -0.741129 10 1 0 -0.169471 0.073962 -1.440486 11 6 0 -1.758526 -0.561812 -0.208891 12 1 0 -1.757877 -1.581869 -0.541315 13 1 0 -2.466750 -0.359641 0.579992 14 6 0 -0.755687 1.654391 -0.179174 15 1 0 -1.385519 2.023710 0.616018 16 1 0 -0.050960 2.365342 -0.543106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097667 0.000000 3 C 1.368400 2.118339 0.000000 4 H 2.144863 2.457778 1.076285 0.000000 5 H 2.140486 3.090212 1.075528 1.823711 0.000000 6 C 1.402509 2.129882 2.465308 3.437717 2.764392 7 H 2.241671 3.143175 2.897305 3.963425 2.786366 8 H 2.147307 2.416262 3.414592 4.290559 3.828761 9 C 2.736677 3.525805 2.750780 3.522171 2.534717 10 H 2.328096 2.822539 2.623684 3.246956 2.840502 11 C 3.218147 4.084467 2.597003 3.167634 2.023778 12 H 3.393596 4.092869 2.501482 2.692191 2.127544 13 H 3.956091 4.927621 3.239789 3.841931 2.368741 14 C 3.195082 4.044176 3.544265 4.504886 3.234139 15 H 3.930253 4.887217 4.087726 5.074768 3.523109 16 H 3.419887 4.083759 4.118189 5.083880 4.015506 6 7 8 9 10 6 C 0.000000 7 H 1.069686 0.000000 8 H 1.080973 1.773891 0.000000 9 C 2.667731 2.564850 3.375299 0.000000 10 H 2.535431 2.857587 3.061656 1.096038 0.000000 11 C 3.489877 3.303502 4.400199 1.359205 2.108585 12 H 4.042565 4.071672 4.959302 2.142776 2.464411 13 H 4.043513 3.596562 4.997672 2.147106 3.089957 14 C 2.454347 1.931437 2.966398 1.394612 2.105305 15 H 3.111733 2.272135 3.683680 2.165656 3.083747 16 H 2.420156 2.053013 2.517414 2.176917 2.463687 11 12 13 14 15 11 C 0.000000 12 H 1.072857 0.000000 13 H 1.079255 1.803794 0.000000 14 C 2.432720 3.407185 2.749617 0.000000 15 H 2.739440 3.805032 2.617388 1.079544 0.000000 16 H 3.405248 4.300470 3.810895 1.065147 1.800369 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 1.587999 0.064891 -0.193926 2 1 0 2.371256 0.136335 -0.959613 3 6 0 1.256580 -1.178418 0.271761 4 1 0 1.734297 -2.072452 -0.090008 5 1 0 0.462827 -1.324895 0.982579 6 6 0 1.042292 1.277481 0.252014 7 1 0 0.278077 1.455336 0.979043 8 1 0 1.358923 2.199846 -0.214342 9 6 0 -1.123720 -0.063638 -0.539554 10 1 0 -0.416797 -0.007597 -1.375268 11 6 0 -1.328447 -1.274925 0.042090 12 1 0 -0.941653 -2.191133 -0.360370 13 1 0 -1.904334 -1.403201 0.945801 14 6 0 -1.402719 1.156429 0.075701 15 1 0 -1.981063 1.212760 0.985514 16 1 0 -1.153434 2.104079 -0.341855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829067 3.2458092 2.0969695 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7451358073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001708 -0.004174 0.005693 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.183849009339 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0088 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 0.007998685 0.001540845 0.011666494 2 1 -0.000066152 0.000555302 -0.000474604 3 6 0.001123285 0.005319544 -0.001439078 4 1 -0.001436408 0.000112255 -0.000561218 5 1 0.005640825 -0.005841046 0.016235334 6 6 -0.006145374 0.003065854 -0.011182046 7 1 0.006622993 -0.008918327 0.023529677 8 1 -0.000201920 -0.000297414 -0.001136019 9 6 0.002257526 0.006130848 -0.001010822 10 1 -0.008187389 0.001747874 -0.016048224 11 6 -0.006505453 -0.003517194 -0.001865555 12 1 -0.005910548 -0.001570595 -0.006390142 13 1 -0.000126949 0.000002655 0.000032155 14 6 0.006652807 -0.004774787 -0.002621956 15 1 0.001178377 -0.000863746 0.001161179 16 1 -0.002894304 0.007307932 -0.009895174 ------------------------------------------------------------------- Cartesian Forces: Max 0.023529677 RMS 0.006711446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009736024 RMS 0.002875303 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22207 -0.01424 0.00339 0.00832 0.00891 Eigenvalues --- 0.00957 0.01515 0.02052 0.02500 0.02596 Eigenvalues --- 0.02693 0.02921 0.03167 0.03699 0.03787 Eigenvalues --- 0.04088 0.05421 0.05909 0.06180 0.06905 Eigenvalues --- 0.07038 0.08083 0.08491 0.08730 0.09102 Eigenvalues --- 0.10072 0.10681 0.14791 0.16471 0.18515 Eigenvalues --- 0.21371 0.21608 0.24520 0.25858 0.26155 Eigenvalues --- 0.26558 0.26951 0.28018 0.39099 0.46610 Eigenvalues --- 0.54003 0.68732 Eigenvectors required to have negative eigenvalues: R11 A8 R3 R2 A10 1 -0.33670 -0.26790 0.26466 -0.25780 0.22873 R14 R8 R15 R7 A9 1 -0.22343 -0.19253 0.18978 0.17472 0.17438 RFO step: Lambda0=5.798564899D-04 Lambda=-3.08958259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04438042 RMS(Int)= 0.00145279 Iteration 2 RMS(Cart)= 0.00143069 RMS(Int)= 0.00077307 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00077307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 0.00005 0.00000 -0.00130 -0.00130 2.07299 R2 2.58590 0.00240 0.00000 -0.01917 -0.01969 2.56621 R3 2.65036 -0.00254 0.00000 0.01060 0.01035 2.66071 R4 4.39946 0.00920 0.00000 0.09806 0.09799 4.49746 R5 2.03388 -0.00008 0.00000 0.00073 0.00073 2.03462 R6 2.03245 0.00201 0.00000 0.01566 0.01526 2.04771 R7 3.82439 0.00483 0.00000 0.07689 0.07661 3.90099 R8 4.02048 0.00974 0.00000 0.08452 0.08421 4.10468 R9 2.02141 -0.00052 0.00000 -0.00742 -0.00770 2.01371 R10 2.04274 0.00010 0.00000 0.00174 0.00174 2.04448 R11 3.64989 0.00308 0.00000 -0.02389 -0.02124 3.62865 R12 3.87963 0.00920 0.00000 0.12281 0.12089 4.00052 R13 2.07121 0.00074 0.00000 -0.00054 0.00004 2.07125 R14 2.56853 0.00815 0.00000 0.00001 0.00047 2.56900 R15 2.63543 -0.00033 0.00000 0.02707 0.02746 2.66290 R16 2.02741 0.00028 0.00000 0.00396 0.00423 2.03164 R17 2.03950 0.00011 0.00000 -0.00114 -0.00114 2.03835 R18 2.04004 -0.00013 0.00000 0.00011 0.00011 2.04015 R19 2.01284 0.00241 0.00000 0.00107 0.00115 2.01398 A1 2.05935 0.00024 0.00000 0.00947 0.00964 2.06899 A2 2.02992 -0.00041 0.00000 0.00054 0.00062 2.03054 A3 1.83645 -0.00310 0.00000 -0.04902 -0.04874 1.78770 A4 2.19334 0.00016 0.00000 -0.01001 -0.01027 2.18308 A5 1.50659 0.00049 0.00000 0.01525 0.01538 1.52196 A6 1.42346 0.00241 0.00000 0.02649 0.02661 1.45008 A7 2.13275 -0.00063 0.00000 0.00652 0.00676 2.13951 A8 2.12633 0.00304 0.00000 -0.00145 -0.00199 2.12434 A9 2.02260 -0.00241 0.00000 -0.00552 -0.00525 2.01735 A10 1.92062 -0.00273 0.00000 -0.01544 -0.01594 1.90468 A11 1.69660 -0.00042 0.00000 0.01450 0.01393 1.71053 A12 2.26249 -0.00059 0.00000 0.01634 0.01626 2.27875 A13 2.07897 -0.00039 0.00000 -0.01158 -0.01186 2.06711 A14 1.93972 0.00108 0.00000 -0.00244 -0.00276 1.93697 A15 1.85262 -0.00500 0.00000 -0.10825 -0.10937 1.74325 A16 1.68444 -0.00467 0.00000 -0.09974 -0.09819 1.58625 A17 2.05896 0.00123 0.00000 0.03542 0.03534 2.09430 A18 2.00499 -0.00056 0.00000 -0.00963 -0.00927 1.99573 A19 2.16605 -0.00067 0.00000 -0.02911 -0.02931 2.13674 A20 1.74172 -0.00507 0.00000 -0.06900 -0.06823 1.67349 A21 1.65846 0.00030 0.00000 0.00062 0.00099 1.65946 A22 1.65111 -0.00292 0.00000 -0.01506 -0.01508 1.63603 A23 2.14864 -0.00018 0.00000 0.00340 0.00371 2.15235 A24 2.14673 0.00128 0.00000 0.00533 0.00518 2.15191 A25 1.98776 -0.00110 0.00000 -0.00868 -0.00885 1.97891 A26 1.73922 0.00408 0.00000 0.07561 0.07602 1.81524 A27 1.63480 -0.00506 0.00000 -0.09840 -0.09861 1.53619 A28 2.12308 -0.00121 0.00000 -0.01888 -0.01819 2.10488 A29 2.16346 0.00077 0.00000 0.01692 0.01435 2.17781 A30 1.99253 0.00022 0.00000 -0.00362 -0.00387 1.98866 D1 -0.00338 0.00008 0.00000 0.00402 0.00382 0.00045 D2 -3.08372 0.00009 0.00000 0.01327 0.01322 -3.07050 D3 -3.10728 0.00018 0.00000 0.00425 0.00394 -3.10334 D4 0.09557 0.00019 0.00000 0.01351 0.01333 0.10890 D5 1.83434 -0.00316 0.00000 -0.04275 -0.04261 1.79172 D6 -1.24600 -0.00315 0.00000 -0.03350 -0.03322 -1.27922 D7 3.13909 0.00197 0.00000 0.04361 0.04330 -3.10080 D8 0.07204 -0.00003 0.00000 0.00084 0.00065 0.07269 D9 -0.03963 0.00189 0.00000 0.04355 0.04336 0.00374 D10 -3.10668 -0.00011 0.00000 0.00078 0.00071 -3.10596 D11 1.34370 0.00428 0.00000 0.08581 0.08503 1.42873 D12 -1.72335 0.00228 0.00000 0.04304 0.04238 -1.68097 D13 -3.12910 0.00026 0.00000 0.02910 0.02900 -3.10010 D14 1.09409 0.00010 0.00000 0.01861 0.01855 1.11264 D15 -1.12053 0.00051 0.00000 0.03756 0.03679 -1.08374 D16 1.38560 -0.00029 0.00000 -0.01655 -0.01651 1.36909 D17 1.87047 -0.00055 0.00000 -0.01374 -0.01430 1.85617 D18 -1.69838 -0.00032 0.00000 -0.00824 -0.00813 -1.70651 D19 -1.21352 -0.00058 0.00000 -0.00543 -0.00592 -1.21943 D20 -0.94868 0.00368 0.00000 0.05006 0.05004 -0.89864 D21 -3.10851 0.00280 0.00000 0.04695 0.04698 -3.06153 D22 -1.40609 -0.00205 0.00000 -0.05884 -0.05798 -1.46407 D23 -1.92807 -0.00120 0.00000 -0.03829 -0.04035 -1.96842 D24 1.66569 -0.00022 0.00000 -0.01918 -0.01820 1.64748 D25 1.14371 0.00063 0.00000 0.00137 -0.00057 1.14314 D26 0.83604 0.00175 0.00000 0.03937 0.04176 0.87780 D27 2.98221 0.00003 0.00000 0.00997 0.00895 2.99116 D28 -1.40986 -0.00220 0.00000 -0.03217 -0.03257 -1.44242 D29 1.40178 -0.00236 0.00000 -0.04822 -0.04854 1.35324 D30 1.27515 0.00448 0.00000 0.04301 0.04297 1.31812 D31 -0.15371 0.00086 0.00000 0.03231 0.03223 -0.12148 D32 2.99965 0.00139 0.00000 0.02626 0.02638 3.02603 D33 -1.50353 0.00458 0.00000 0.05502 0.05475 -1.44878 D34 -2.93239 0.00097 0.00000 0.04432 0.04401 -2.88838 D35 0.22097 0.00150 0.00000 0.03826 0.03816 0.25913 D36 -1.24873 -0.00438 0.00000 -0.07903 -0.08059 -1.32931 D37 -3.00152 -0.00060 0.00000 -0.00439 -0.00488 -3.00640 D38 0.24327 0.00208 0.00000 0.06561 0.06684 0.31010 D39 1.53999 -0.00414 0.00000 -0.08210 -0.08305 1.45694 D40 -0.21281 -0.00036 0.00000 -0.00747 -0.00735 -0.22015 D41 3.03198 0.00232 0.00000 0.06254 0.06437 3.09635 Item Value Threshold Converged? Maximum Force 0.009736 0.000450 NO RMS Force 0.002875 0.000300 NO Maximum Displacement 0.173064 0.001800 NO RMS Displacement 0.045127 0.001200 NO Predicted change in Energy=-1.000579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431262 -0.630486 0.075440 2 1 0 2.271406 -0.933637 -0.561439 3 6 0 0.545139 -1.578573 0.475474 4 1 0 0.635927 -2.613394 0.192405 5 1 0 -0.338123 -1.326424 1.050334 6 6 0 1.388283 0.726365 0.448977 7 1 0 0.706001 1.250791 1.077464 8 1 0 2.131629 1.397280 0.039334 9 6 0 -0.949095 0.367707 -0.783549 10 1 0 -0.198531 0.054003 -1.518116 11 6 0 -1.772581 -0.553911 -0.217325 12 1 0 -1.809130 -1.582747 -0.527155 13 1 0 -2.457392 -0.323421 0.583546 14 6 0 -0.691287 1.618213 -0.187345 15 1 0 -1.293937 1.968750 0.636960 16 1 0 -0.023359 2.351465 -0.577277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096977 0.000000 3 C 1.357980 2.114504 0.000000 4 H 2.139664 2.462652 1.076672 0.000000 5 H 2.136696 3.092205 1.083603 1.827869 0.000000 6 C 1.407986 2.134586 2.454452 3.433054 2.748827 7 H 2.251501 3.147733 2.897166 3.964866 2.780821 8 H 2.145613 2.411150 3.400422 4.283230 3.813182 9 C 2.720358 3.480583 2.757876 3.514504 2.570310 10 H 2.379951 2.826881 2.681931 3.276768 2.919247 11 C 3.218102 4.076327 2.627115 3.195349 2.064318 12 H 3.430752 4.131985 2.558880 2.749237 2.172104 13 H 3.933711 4.903558 3.256114 3.868538 2.390650 14 C 3.103372 3.928033 3.491064 4.451090 3.213637 15 H 3.807629 4.750967 3.998973 4.991798 3.455811 16 H 3.381419 4.007255 4.108123 5.067237 4.034236 6 7 8 9 10 6 C 0.000000 7 H 1.065611 0.000000 8 H 1.081895 1.769629 0.000000 9 C 2.666664 2.642452 3.350824 0.000000 10 H 2.615245 2.997918 3.108004 1.096059 0.000000 11 C 3.474785 3.328182 4.372170 1.359455 2.130552 12 H 4.063039 4.114563 4.973033 2.147014 2.500997 13 H 3.988656 3.567794 4.931134 2.149782 3.108357 14 C 2.350513 1.920197 2.840607 1.409145 2.111993 15 H 2.961953 2.170084 3.523952 2.167972 3.083913 16 H 2.384718 2.116984 2.436114 2.198825 2.488813 11 12 13 14 15 11 C 0.000000 12 H 1.075097 0.000000 13 H 1.078650 1.799945 0.000000 14 C 2.426565 3.407520 2.735569 0.000000 15 H 2.706053 3.772760 2.571095 1.079602 0.000000 16 H 3.410360 4.320823 3.798294 1.065755 1.798670 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 1.565217 0.009387 -0.210480 2 1 0 2.318620 0.071138 -1.005420 3 6 0 1.222478 -1.215591 0.264985 4 1 0 1.661153 -2.125634 -0.107320 5 1 0 0.438819 -1.341499 1.002699 6 6 0 1.058767 1.233395 0.266739 7 1 0 0.357591 1.437848 1.042676 8 1 0 1.381601 2.147125 -0.214271 9 6 0 -1.131812 -0.041395 -0.562338 10 1 0 -0.473238 -0.025641 -1.438340 11 6 0 -1.397191 -1.216634 0.067348 12 1 0 -1.080306 -2.172733 -0.308539 13 1 0 -1.951055 -1.281821 0.990642 14 6 0 -1.283592 1.207265 0.072880 15 1 0 -1.806921 1.285125 1.013946 16 1 0 -1.049473 2.147530 -0.370880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691265 3.3008743 2.1353218 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9516217058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.002057 -0.004229 0.020228 Ang= 2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173970517378 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0083 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 0.008325295 -0.003853817 0.011321446 2 1 0.000257357 0.000774803 -0.000375479 3 6 -0.001530648 0.002681804 0.000341053 4 1 -0.001342023 0.000059838 -0.000153358 5 1 0.007960900 -0.006502513 0.012352046 6 6 -0.015922718 0.015226538 -0.016295959 7 1 0.006946645 -0.009867740 0.027344239 8 1 -0.000225374 -0.000100150 -0.001061275 9 6 -0.001943959 0.000633468 0.004723249 10 1 -0.009523092 0.000478810 -0.012977796 11 6 -0.002165031 0.002291806 -0.007785122 12 1 -0.004992695 -0.000255873 -0.005888998 13 1 0.000088207 0.000515769 0.000052340 14 6 0.016935646 -0.007995292 -0.002166079 15 1 0.001582036 -0.000672463 0.001648348 16 1 -0.004450546 0.006585011 -0.011078657 ------------------------------------------------------------------- Cartesian Forces: Max 0.027344239 RMS 0.008025554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008747834 RMS 0.003192157 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22294 -0.02157 0.00503 0.00826 0.00920 Eigenvalues --- 0.01126 0.01622 0.02047 0.02497 0.02589 Eigenvalues --- 0.02670 0.02920 0.03205 0.03675 0.03740 Eigenvalues --- 0.04066 0.05514 0.05946 0.06135 0.06837 Eigenvalues --- 0.07079 0.08000 0.08050 0.08717 0.09080 Eigenvalues --- 0.09941 0.10597 0.14636 0.16371 0.18383 Eigenvalues --- 0.21220 0.21578 0.24576 0.25855 0.26155 Eigenvalues --- 0.26535 0.26942 0.28009 0.39008 0.46520 Eigenvalues --- 0.54003 0.68675 Eigenvectors required to have negative eigenvalues: R11 R3 A8 R2 R14 1 -0.33641 0.27191 -0.26622 -0.25584 -0.22634 A10 R15 R7 A11 R8 1 0.22408 0.18853 0.18157 0.17467 -0.17216 RFO step: Lambda0=1.386997604D-06 Lambda=-4.17072181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04472413 RMS(Int)= 0.00168595 Iteration 2 RMS(Cart)= 0.00153679 RMS(Int)= 0.00079957 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00079956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07299 0.00020 0.00000 -0.00184 -0.00184 2.07115 R2 2.56621 0.00306 0.00000 0.01272 0.01322 2.57943 R3 2.66071 0.00525 0.00000 0.02286 0.02335 2.68406 R4 4.49746 0.00646 0.00000 0.05189 0.05081 4.54827 R5 2.03462 -0.00013 0.00000 -0.00004 -0.00004 2.03457 R6 2.04771 -0.00187 0.00000 -0.00201 -0.00166 2.04605 R7 3.90099 0.00497 0.00000 0.05928 0.05945 3.96045 R8 4.10468 0.00875 0.00000 0.11767 0.11793 4.22262 R9 2.01371 -0.00353 0.00000 -0.02062 -0.02084 1.99287 R10 2.04448 0.00018 0.00000 0.00154 0.00154 2.04603 R11 3.62865 -0.00094 0.00000 -0.01073 -0.00927 3.61938 R12 4.00052 0.00797 0.00000 0.12216 0.12165 4.12217 R13 2.07125 -0.00207 0.00000 -0.00405 -0.00383 2.06742 R14 2.56900 -0.00137 0.00000 -0.01696 -0.01743 2.55157 R15 2.66290 -0.00026 0.00000 0.00176 0.00142 2.66432 R16 2.03164 -0.00013 0.00000 -0.00879 -0.00903 2.02261 R17 2.03835 0.00009 0.00000 0.00130 0.00130 2.03965 R18 2.04015 0.00016 0.00000 0.00211 0.00211 2.04226 R19 2.01398 0.00163 0.00000 -0.00233 -0.00278 2.01120 A1 2.06899 -0.00014 0.00000 -0.00085 -0.00101 2.06798 A2 2.03054 -0.00038 0.00000 -0.00370 -0.00409 2.02645 A3 1.78770 -0.00308 0.00000 -0.04140 -0.04117 1.74654 A4 2.18308 0.00055 0.00000 0.00505 0.00550 2.18857 A5 1.52196 0.00027 0.00000 0.00302 0.00280 1.52476 A6 1.45008 0.00182 0.00000 0.02276 0.02280 1.47288 A7 2.13951 0.00053 0.00000 -0.00203 -0.00215 2.13736 A8 2.12434 0.00077 0.00000 0.01945 0.01975 2.14409 A9 2.01735 -0.00134 0.00000 -0.01767 -0.01785 1.99950 A10 1.90468 -0.00247 0.00000 -0.03866 -0.03887 1.86581 A11 1.71053 -0.00063 0.00000 -0.01395 -0.01405 1.69648 A12 2.27875 0.00027 0.00000 0.01813 0.01771 2.29645 A13 2.06711 -0.00065 0.00000 -0.01393 -0.01435 2.05276 A14 1.93697 0.00046 0.00000 -0.00285 -0.00326 1.93371 A15 1.74325 -0.00869 0.00000 -0.11798 -0.11767 1.62557 A16 1.58625 -0.00838 0.00000 -0.11085 -0.10785 1.47841 A17 2.09430 0.00067 0.00000 0.00111 0.00055 2.09485 A18 1.99573 -0.00168 0.00000 -0.02135 -0.02048 1.97525 A19 2.13674 0.00130 0.00000 0.02630 0.02579 2.16253 A20 1.67349 -0.00492 0.00000 -0.06112 -0.06138 1.61211 A21 1.65946 0.00102 0.00000 0.00873 0.00814 1.66760 A22 1.63603 -0.00309 0.00000 -0.03985 -0.03931 1.59672 A23 2.15235 -0.00023 0.00000 -0.00961 -0.00974 2.14261 A24 2.15191 0.00063 0.00000 0.01224 0.01241 2.16433 A25 1.97891 -0.00040 0.00000 -0.00267 -0.00274 1.97617 A26 1.81524 0.00684 0.00000 0.07459 0.07449 1.88973 A27 1.53619 -0.00726 0.00000 -0.09423 -0.09469 1.44151 A28 2.10488 -0.00158 0.00000 -0.00836 -0.00731 2.09757 A29 2.17781 0.00030 0.00000 -0.00458 -0.00751 2.17030 A30 1.98866 0.00052 0.00000 0.00291 0.00243 1.99109 D1 0.00045 0.00013 0.00000 0.00191 0.00208 0.00252 D2 -3.07050 0.00096 0.00000 0.00698 0.00718 -3.06332 D3 -3.10334 -0.00090 0.00000 -0.01433 -0.01410 -3.11744 D4 0.10890 -0.00008 0.00000 -0.00926 -0.00899 0.09991 D5 1.79172 -0.00325 0.00000 -0.04373 -0.04338 1.74834 D6 -1.27922 -0.00242 0.00000 -0.03865 -0.03827 -1.31750 D7 -3.10080 0.00333 0.00000 0.05330 0.05349 -3.04731 D8 0.07269 -0.00010 0.00000 -0.00566 -0.00568 0.06701 D9 0.00374 0.00435 0.00000 0.06926 0.06937 0.07311 D10 -3.10596 0.00092 0.00000 0.01031 0.01020 -3.09576 D11 1.42873 0.00588 0.00000 0.08845 0.08831 1.51704 D12 -1.68097 0.00245 0.00000 0.02949 0.02914 -1.65183 D13 -3.10010 0.00136 0.00000 0.02283 0.02261 -3.07748 D14 1.11264 0.00164 0.00000 0.02570 0.02532 1.13796 D15 -1.08374 0.00140 0.00000 0.02449 0.02336 -1.06038 D16 1.36909 -0.00181 0.00000 -0.02195 -0.02150 1.34759 D17 1.85617 -0.00237 0.00000 -0.03191 -0.03159 1.82458 D18 -1.70651 -0.00110 0.00000 -0.01769 -0.01723 -1.72374 D19 -1.21943 -0.00167 0.00000 -0.02765 -0.02732 -1.24675 D20 -0.89864 0.00288 0.00000 0.04181 0.04228 -0.85636 D21 -3.06153 0.00257 0.00000 0.03422 0.03439 -3.02714 D22 -1.46407 -0.00279 0.00000 -0.05056 -0.04979 -1.51387 D23 -1.96842 -0.00197 0.00000 -0.03152 -0.03392 -2.00234 D24 1.64748 0.00043 0.00000 0.00476 0.00609 1.65358 D25 1.14314 0.00124 0.00000 0.02381 0.02196 1.16510 D26 0.87780 0.00381 0.00000 0.04412 0.04582 0.92362 D27 2.99116 0.00096 0.00000 0.01818 0.01646 3.00762 D28 -1.44242 -0.00391 0.00000 -0.05532 -0.05569 -1.49811 D29 1.35324 -0.00283 0.00000 -0.03223 -0.03303 1.32020 D30 1.31812 0.00466 0.00000 0.06021 0.06007 1.37819 D31 -0.12148 0.00120 0.00000 0.01126 0.01157 -0.10991 D32 3.02603 0.00173 0.00000 0.02010 0.02004 3.04607 D33 -1.44878 0.00410 0.00000 0.04539 0.04495 -1.40383 D34 -2.88838 0.00064 0.00000 -0.00357 -0.00355 -2.89193 D35 0.25913 0.00117 0.00000 0.00528 0.00492 0.26405 D36 -1.32931 -0.00634 0.00000 -0.08373 -0.08560 -1.41491 D37 -3.00640 -0.00136 0.00000 -0.01405 -0.01429 -3.02069 D38 0.31010 0.00420 0.00000 0.05930 0.05971 0.36981 D39 1.45694 -0.00539 0.00000 -0.06591 -0.06803 1.38890 D40 -0.22015 -0.00041 0.00000 0.00376 0.00328 -0.21687 D41 3.09635 0.00515 0.00000 0.07711 0.07727 -3.10956 Item Value Threshold Converged? Maximum Force 0.008748 0.000450 NO RMS Force 0.003192 0.000300 NO Maximum Displacement 0.207136 0.001800 NO RMS Displacement 0.045583 0.001200 NO Predicted change in Energy=-1.316727D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406948 -0.603360 0.086462 2 1 0 2.236552 -0.884716 -0.572189 3 6 0 0.535828 -1.574696 0.487487 4 1 0 0.636071 -2.602458 0.182804 5 1 0 -0.346588 -1.364524 1.078639 6 6 0 1.350319 0.762571 0.471690 7 1 0 0.717768 1.275004 1.142087 8 1 0 2.082121 1.435637 0.043078 9 6 0 -0.947951 0.346654 -0.784862 10 1 0 -0.234409 0.035846 -1.553734 11 6 0 -1.776683 -0.560910 -0.225708 12 1 0 -1.842889 -1.572932 -0.567779 13 1 0 -2.444033 -0.344312 0.594471 14 6 0 -0.621229 1.583502 -0.192176 15 1 0 -1.184326 1.944923 0.656498 16 1 0 0.008712 2.315750 -0.639037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096005 0.000000 3 C 1.364978 2.119305 0.000000 4 H 2.144743 2.466210 1.076649 0.000000 5 H 2.153758 3.102912 1.082724 1.816761 0.000000 6 C 1.420343 2.142112 2.475170 3.452104 2.787905 7 H 2.262204 3.147990 2.929573 3.995198 2.846750 8 H 2.148314 2.405502 3.413302 4.291479 3.848626 9 C 2.684638 3.420900 2.740813 3.484647 2.600462 10 H 2.406840 2.813630 2.711770 3.276270 2.983791 11 C 3.199180 4.041158 2.623760 3.186877 2.095778 12 H 3.453917 4.137089 2.602284 2.787211 2.234512 13 H 3.892972 4.853969 3.225657 3.841320 2.382126 14 C 2.995581 3.795184 3.431463 4.386761 3.221995 15 H 3.678775 4.606401 3.921123 4.921067 3.439832 16 H 3.317020 3.900093 4.084420 5.025711 4.076894 6 7 8 9 10 6 C 0.000000 7 H 1.054581 0.000000 8 H 1.082710 1.759285 0.000000 9 C 2.652160 2.711012 3.324561 0.000000 10 H 2.672420 3.116024 3.142536 1.094032 0.000000 11 C 3.466425 3.385813 4.353023 1.350230 2.120938 12 H 4.090433 4.194204 4.983005 2.129049 2.479411 13 H 3.954411 3.594308 4.894724 2.149013 3.105115 14 C 2.236436 1.915292 2.717593 1.409899 2.097309 15 H 2.802950 2.074258 3.362340 2.165146 3.071162 16 H 2.333664 2.181357 2.353488 2.194039 2.468550 11 12 13 14 15 11 C 0.000000 12 H 1.070320 0.000000 13 H 1.079336 1.794911 0.000000 14 C 2.436124 3.405379 2.767290 0.000000 15 H 2.721832 3.782573 2.613676 1.080718 0.000000 16 H 3.410813 4.307592 3.822752 1.064283 1.799795 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 1.529059 -0.085974 -0.221801 2 1 0 2.250405 -0.062492 -1.046626 3 6 0 1.129240 -1.299265 0.259066 4 1 0 1.497543 -2.228925 -0.140007 5 1 0 0.368786 -1.406893 1.022229 6 6 0 1.106083 1.175747 0.274714 7 1 0 0.492555 1.436312 1.091923 8 1 0 1.470163 2.061515 -0.230381 9 6 0 -1.133330 0.018934 -0.550371 10 1 0 -0.531929 -0.023453 -1.463292 11 6 0 -1.482524 -1.121679 0.082232 12 1 0 -1.280473 -2.092546 -0.320481 13 1 0 -1.999742 -1.152811 1.029059 14 6 0 -1.117802 1.286932 0.065873 15 1 0 -1.580825 1.427073 1.032269 16 1 0 -0.870841 2.194049 -0.432972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172578 3.4125606 2.1777029 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3185402917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 0.001419 -0.004682 0.035202 Ang= 4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.161701859749 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0077 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 -0.001423982 -0.014288618 0.017321998 2 1 0.000138626 0.000844872 0.000315817 3 6 0.009517631 0.011829969 -0.003913492 4 1 -0.000377573 0.000194116 -0.000246322 5 1 0.008674512 -0.004530919 0.010904608 6 6 -0.026064613 0.015893467 -0.025717200 7 1 0.006725334 -0.009344854 0.033933333 8 1 0.000469852 -0.000385057 -0.000895714 9 6 -0.002447232 -0.004658414 -0.002750265 10 1 -0.007891033 -0.000911766 -0.013212364 11 6 -0.006565529 0.003654196 -0.005287303 12 1 -0.004923269 -0.003366650 -0.005607384 13 1 0.000455266 0.001000340 -0.000058266 14 6 0.027604018 -0.004078796 0.005879114 15 1 0.001458988 -0.000244339 0.001429169 16 1 -0.005350993 0.008392453 -0.012095731 ------------------------------------------------------------------- Cartesian Forces: Max 0.033933333 RMS 0.010542317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012346424 RMS 0.004138026 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22182 -0.02195 0.00591 0.00815 0.00913 Eigenvalues --- 0.01133 0.02024 0.02204 0.02507 0.02588 Eigenvalues --- 0.02671 0.02917 0.03266 0.03647 0.03747 Eigenvalues --- 0.04034 0.05495 0.05940 0.06077 0.06716 Eigenvalues --- 0.07083 0.07569 0.07954 0.08768 0.09062 Eigenvalues --- 0.09901 0.10533 0.14510 0.16282 0.18235 Eigenvalues --- 0.21074 0.21557 0.24585 0.25872 0.26158 Eigenvalues --- 0.26509 0.26931 0.27999 0.39115 0.46477 Eigenvalues --- 0.54383 0.68625 Eigenvectors required to have negative eigenvalues: R11 R3 A8 R2 R14 1 -0.33363 0.28004 -0.25858 -0.25118 -0.22870 A10 R7 R15 A9 A11 1 0.20831 0.19496 0.18556 0.16568 0.16552 RFO step: Lambda0=1.049876566D-03 Lambda=-4.67866860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.04700711 RMS(Int)= 0.00163466 Iteration 2 RMS(Cart)= 0.00147718 RMS(Int)= 0.00094343 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00094343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07115 -0.00030 0.00000 -0.00141 -0.00141 2.06974 R2 2.57943 -0.01235 0.00000 -0.01345 -0.01427 2.56517 R3 2.68406 0.00595 0.00000 -0.00655 -0.00777 2.67629 R4 4.54827 0.00427 0.00000 0.08327 0.08388 4.63215 R5 2.03457 -0.00015 0.00000 0.00171 0.00171 2.03628 R6 2.04605 -0.00096 0.00000 0.01118 0.01090 2.05695 R7 3.96045 0.00477 0.00000 0.01950 0.02040 3.98085 R8 4.22262 0.00985 0.00000 0.11531 0.11388 4.33649 R9 1.99287 -0.00071 0.00000 -0.00068 -0.00124 1.99163 R10 2.04603 0.00043 0.00000 0.00128 0.00128 2.04731 R11 3.61938 -0.00524 0.00000 -0.00502 -0.00246 3.61691 R12 4.12217 0.00864 0.00000 0.10178 0.09908 4.22125 R13 2.06742 -0.00186 0.00000 0.00648 0.00687 2.07429 R14 2.55157 0.00063 0.00000 0.02672 0.02747 2.57903 R15 2.66432 0.00880 0.00000 0.02108 0.02221 2.68653 R16 2.02261 0.00191 0.00000 0.00264 0.00336 2.02597 R17 2.03965 -0.00013 0.00000 -0.00129 -0.00129 2.03836 R18 2.04226 0.00028 0.00000 0.00088 0.00088 2.04314 R19 2.01120 0.00182 0.00000 0.00656 0.00748 2.01868 A1 2.06798 -0.00086 0.00000 0.00652 0.00673 2.07471 A2 2.02645 -0.00032 0.00000 0.00711 0.00753 2.03398 A3 1.74654 -0.00421 0.00000 -0.05509 -0.05502 1.69152 A4 2.18857 0.00117 0.00000 -0.01360 -0.01424 2.17434 A5 1.52476 0.00219 0.00000 0.00966 0.01076 1.53552 A6 1.47288 0.00235 0.00000 0.03748 0.03690 1.50977 A7 2.13736 0.00016 0.00000 -0.00059 -0.00046 2.13690 A8 2.14409 -0.00010 0.00000 0.02557 0.02529 2.16938 A9 1.99950 -0.00005 0.00000 -0.02456 -0.02444 1.97506 A10 1.86581 -0.00077 0.00000 -0.05451 -0.05511 1.81070 A11 1.69648 0.00145 0.00000 -0.01894 -0.01923 1.67725 A12 2.29645 0.00103 0.00000 -0.01404 -0.01422 2.28223 A13 2.05276 -0.00154 0.00000 -0.00221 -0.00308 2.04968 A14 1.93371 0.00038 0.00000 0.01482 0.01392 1.94763 A15 1.62557 -0.01116 0.00000 -0.11505 -0.11641 1.50916 A16 1.47841 -0.00935 0.00000 -0.09417 -0.09436 1.38404 A17 2.09485 0.00190 0.00000 0.02759 0.02678 2.12162 A18 1.97525 -0.00010 0.00000 0.01129 0.01206 1.98731 A19 2.16253 -0.00182 0.00000 -0.04209 -0.04187 2.12066 A20 1.61211 -0.00663 0.00000 -0.08632 -0.08548 1.52662 A21 1.66760 -0.00187 0.00000 0.01623 0.01757 1.68517 A22 1.59672 -0.00194 0.00000 -0.05182 -0.05209 1.54464 A23 2.14261 -0.00020 0.00000 0.01247 0.01256 2.15517 A24 2.16433 0.00081 0.00000 -0.00145 -0.00181 2.16252 A25 1.97617 -0.00059 0.00000 -0.01123 -0.01115 1.96501 A26 1.88973 0.00662 0.00000 0.07391 0.07361 1.96334 A27 1.44151 -0.00813 0.00000 -0.07196 -0.07101 1.37049 A28 2.09757 -0.00128 0.00000 -0.02226 -0.02208 2.07549 A29 2.17030 0.00001 0.00000 0.01235 0.00915 2.17944 A30 1.99109 -0.00028 0.00000 -0.00730 -0.00778 1.98331 D1 0.00252 0.00050 0.00000 -0.00124 -0.00134 0.00118 D2 -3.06332 0.00045 0.00000 -0.00741 -0.00749 -3.07081 D3 -3.11744 0.00117 0.00000 -0.00292 -0.00315 -3.12058 D4 0.09991 0.00112 0.00000 -0.00909 -0.00930 0.09061 D5 1.74834 -0.00314 0.00000 -0.05842 -0.05794 1.69041 D6 -1.31750 -0.00319 0.00000 -0.06459 -0.06409 -1.38159 D7 -3.04731 0.00567 0.00000 0.05799 0.05761 -2.98970 D8 0.06701 -0.00068 0.00000 -0.01562 -0.01549 0.05152 D9 0.07311 0.00502 0.00000 0.05963 0.05938 0.13249 D10 -3.09576 -0.00134 0.00000 -0.01398 -0.01372 -3.10948 D11 1.51704 0.00922 0.00000 0.10152 0.10111 1.61815 D12 -1.65183 0.00287 0.00000 0.02791 0.02801 -1.62382 D13 -3.07748 0.00218 0.00000 0.00599 0.00619 -3.07129 D14 1.13796 0.00285 0.00000 0.00007 -0.00028 1.13768 D15 -1.06038 0.00230 0.00000 0.02015 0.01938 -1.04100 D16 1.34759 -0.00043 0.00000 0.00902 0.00945 1.35704 D17 1.82458 -0.00022 0.00000 0.00655 0.00610 1.83068 D18 -1.72374 -0.00049 0.00000 0.00253 0.00307 -1.72067 D19 -1.24675 -0.00027 0.00000 0.00007 -0.00028 -1.24703 D20 -0.85636 0.00429 0.00000 0.04472 0.04397 -0.81239 D21 -3.02714 0.00392 0.00000 0.05161 0.05120 -2.97594 D22 -1.51387 -0.00591 0.00000 -0.05771 -0.05610 -1.56996 D23 -2.00234 -0.00589 0.00000 -0.05271 -0.05387 -2.05621 D24 1.65358 0.00014 0.00000 0.01223 0.01384 1.66742 D25 1.16510 0.00016 0.00000 0.01723 0.01607 1.18117 D26 0.92362 0.00362 0.00000 0.04472 0.04812 0.97174 D27 3.00762 0.00003 0.00000 0.00198 0.00165 3.00927 D28 -1.49811 -0.00336 0.00000 -0.03028 -0.03057 -1.52868 D29 1.32020 -0.00383 0.00000 -0.04868 -0.04848 1.27173 D30 1.37819 0.00446 0.00000 0.07137 0.07123 1.44942 D31 -0.10991 0.00252 0.00000 -0.00095 -0.00167 -0.11158 D32 3.04607 0.00094 0.00000 0.01920 0.01964 3.06571 D33 -1.40383 0.00454 0.00000 0.07957 0.07875 -1.32508 D34 -2.89193 0.00260 0.00000 0.00725 0.00585 -2.88608 D35 0.26405 0.00102 0.00000 0.02741 0.02716 0.29121 D36 -1.41491 -0.00814 0.00000 -0.08299 -0.08421 -1.49912 D37 -3.02069 -0.00180 0.00000 -0.03205 -0.03192 -3.05262 D38 0.36981 0.00609 0.00000 0.05616 0.05765 0.42746 D39 1.38890 -0.00782 0.00000 -0.08675 -0.08742 1.30149 D40 -0.21687 -0.00147 0.00000 -0.03581 -0.03513 -0.25200 D41 -3.10956 0.00641 0.00000 0.05240 0.05445 -3.05511 Item Value Threshold Converged? Maximum Force 0.012346 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.171455 0.001800 NO RMS Displacement 0.047486 0.001200 NO Predicted change in Energy=-1.551781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381600 -0.571630 0.084561 2 1 0 2.198044 -0.843609 -0.592965 3 6 0 0.523495 -1.538642 0.498266 4 1 0 0.615935 -2.565698 0.185647 5 1 0 -0.352621 -1.356970 1.118126 6 6 0 1.317336 0.785180 0.485364 7 1 0 0.717040 1.261225 1.209091 8 1 0 2.044109 1.466482 0.059500 9 6 0 -0.928368 0.320612 -0.833970 10 1 0 -0.252910 0.017741 -1.644464 11 6 0 -1.766737 -0.572107 -0.231662 12 1 0 -1.894288 -1.582514 -0.566621 13 1 0 -2.396003 -0.332429 0.610994 14 6 0 -0.553382 1.534551 -0.196137 15 1 0 -1.113176 1.865989 0.667425 16 1 0 0.036137 2.303799 -0.645425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095260 0.000000 3 C 1.357427 2.116121 0.000000 4 H 2.138404 2.464731 1.077553 0.000000 5 H 2.166227 3.114043 1.088490 1.807938 0.000000 6 C 1.416230 2.142754 2.455708 3.436594 2.788898 7 H 2.250681 3.141832 2.895167 3.962702 2.829734 8 H 2.143233 2.405396 3.396403 4.279494 3.851868 9 C 2.641164 3.344839 2.709167 3.428597 2.637508 10 H 2.451226 2.802633 2.759787 3.283040 3.087341 11 C 3.164178 3.990456 2.590781 3.134593 2.106576 12 H 3.489608 4.158588 2.642269 2.798888 2.294772 13 H 3.821600 4.776619 3.160874 3.773616 2.341426 14 C 2.873838 3.658342 3.329622 4.280784 3.182529 15 H 3.536329 4.460346 3.781378 4.781400 3.342011 16 H 3.257490 3.818740 4.038552 4.973816 4.081969 6 7 8 9 10 6 C 0.000000 7 H 1.053924 0.000000 8 H 1.083389 1.767711 0.000000 9 C 2.645687 2.786795 3.308614 0.000000 10 H 2.755142 3.260343 3.206032 1.097668 0.000000 11 C 3.444976 3.406762 4.331647 1.364765 2.153044 12 H 4.126400 4.249593 5.019898 2.150899 2.533117 13 H 3.879912 3.548026 4.822325 2.160633 3.130903 14 C 2.127343 1.913987 2.610928 1.421652 2.118643 15 H 2.666212 2.002208 3.240005 2.162529 3.082354 16 H 2.286123 2.233790 2.286913 2.213334 2.511511 11 12 13 14 15 11 C 0.000000 12 H 1.072096 0.000000 13 H 1.078653 1.789192 0.000000 14 C 2.431358 3.413412 2.744508 0.000000 15 H 2.679517 3.745020 2.545951 1.081184 0.000000 16 H 3.419413 4.340066 3.800472 1.068239 1.798937 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 1.465905 -0.267791 -0.241211 2 1 0 2.149095 -0.332449 -1.094831 3 6 0 0.928516 -1.410748 0.256252 4 1 0 1.149830 -2.381025 -0.156908 5 1 0 0.193347 -1.444451 1.058252 6 6 0 1.226088 1.026742 0.280689 7 1 0 0.719372 1.334377 1.152098 8 1 0 1.691632 1.863469 -0.226152 9 6 0 -1.119482 0.154397 -0.577783 10 1 0 -0.594317 0.035399 -1.534296 11 6 0 -1.610866 -0.919783 0.105782 12 1 0 -1.607882 -1.919318 -0.281918 13 1 0 -2.072341 -0.854096 1.078519 14 6 0 -0.859136 1.392187 0.071210 15 1 0 -1.267704 1.561271 1.057841 16 1 0 -0.547187 2.286799 -0.422240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5307919 3.5271953 2.2514437 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8916512313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997731 0.000118 -0.005241 0.067123 Ang= 7.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148022541054 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0071 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 0.002367157 -0.023539073 0.016278875 2 1 0.000359474 0.000768959 0.000037850 3 6 0.006059530 0.004219566 -0.001467927 4 1 -0.000076966 -0.000024003 -0.000474904 5 1 0.011438876 -0.002922091 0.008433557 6 6 -0.038095704 0.030449978 -0.029025365 7 1 0.009893709 -0.009390032 0.036588514 8 1 0.001008214 0.000021978 -0.000034029 9 6 -0.014133155 -0.016153159 0.006989595 10 1 -0.010602517 -0.000302782 -0.008133049 11 6 0.003994575 0.015421785 -0.017704539 12 1 -0.003342548 -0.001291715 -0.005649622 13 1 0.001305682 0.001567484 0.000073383 14 6 0.036664109 -0.006740485 0.005127914 15 1 0.000977885 0.000595707 0.001562302 16 1 -0.007818320 0.007317884 -0.012602557 ------------------------------------------------------------------- Cartesian Forces: Max 0.038095704 RMS 0.013568629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019517700 RMS 0.005439278 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21543 -0.01339 0.00603 0.00816 0.00920 Eigenvalues --- 0.01252 0.02006 0.02394 0.02561 0.02571 Eigenvalues --- 0.02660 0.02966 0.03470 0.03560 0.03701 Eigenvalues --- 0.04016 0.05557 0.05925 0.06070 0.06529 Eigenvalues --- 0.07048 0.07313 0.07799 0.08682 0.09023 Eigenvalues --- 0.09771 0.10601 0.14292 0.16194 0.18048 Eigenvalues --- 0.20962 0.21479 0.24591 0.25870 0.26167 Eigenvalues --- 0.26484 0.26915 0.27981 0.38952 0.46802 Eigenvalues --- 0.54844 0.68577 Eigenvectors required to have negative eigenvalues: R11 R3 R2 A8 R14 1 -0.32374 0.27353 -0.25604 -0.24427 -0.20821 R7 R15 A10 D34 A15 1 0.19591 0.19351 0.17438 0.16405 -0.16362 RFO step: Lambda0=6.059485941D-03 Lambda=-3.92102985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.04120941 RMS(Int)= 0.00165424 Iteration 2 RMS(Cart)= 0.00143900 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00070576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06974 0.00005 0.00000 -0.00185 -0.00185 2.06789 R2 2.56517 -0.01047 0.00000 0.03376 0.03482 2.59999 R3 2.67629 0.01817 0.00000 -0.00280 -0.00290 2.67338 R4 4.63215 0.00286 0.00000 0.04941 0.04868 4.68082 R5 2.03628 0.00015 0.00000 0.00256 0.00256 2.03884 R6 2.05695 -0.00485 0.00000 0.00264 0.00328 2.06023 R7 3.98085 0.00676 0.00000 0.00845 0.01022 3.99107 R8 4.33649 0.00838 0.00000 0.14674 0.14629 4.48278 R9 1.99163 -0.00180 0.00000 -0.00229 -0.00243 1.98920 R10 2.04731 0.00070 0.00000 0.00139 0.00139 2.04870 R11 3.61691 -0.00670 0.00000 0.04447 0.04417 3.66108 R12 4.22125 0.00791 0.00000 0.10935 0.10930 4.33055 R13 2.07429 -0.00561 0.00000 -0.00576 -0.00578 2.06851 R14 2.57903 -0.01952 0.00000 -0.00381 -0.00473 2.57430 R15 2.68653 0.00911 0.00000 -0.01389 -0.01398 2.67255 R16 2.02597 0.00109 0.00000 -0.01348 -0.01385 2.01212 R17 2.03836 -0.00036 0.00000 0.00107 0.00107 2.03943 R18 2.04314 0.00092 0.00000 0.00324 0.00324 2.04638 R19 2.01868 0.00054 0.00000 0.00170 0.00153 2.02021 A1 2.07471 -0.00149 0.00000 -0.00490 -0.00538 2.06933 A2 2.03398 -0.00019 0.00000 0.00583 0.00570 2.03968 A3 1.69152 -0.00333 0.00000 -0.03980 -0.03988 1.65164 A4 2.17434 0.00172 0.00000 -0.00050 -0.00018 2.17415 A5 1.53552 0.00148 0.00000 -0.00694 -0.00590 1.52962 A6 1.50977 0.00038 0.00000 0.02261 0.02185 1.53162 A7 2.13690 0.00182 0.00000 -0.02013 -0.02037 2.11653 A8 2.16938 -0.00435 0.00000 0.05830 0.05892 2.22830 A9 1.97506 0.00244 0.00000 -0.03772 -0.03810 1.93696 A10 1.81070 -0.00113 0.00000 -0.08786 -0.08717 1.72353 A11 1.67725 -0.00020 0.00000 -0.06356 -0.06160 1.61565 A12 2.28223 0.00177 0.00000 -0.02140 -0.02201 2.26022 A13 2.04968 -0.00147 0.00000 0.00295 0.00221 2.05189 A14 1.94763 -0.00086 0.00000 0.01287 0.01199 1.95962 A15 1.50916 -0.01447 0.00000 -0.08912 -0.08928 1.41988 A16 1.38404 -0.01246 0.00000 -0.07866 -0.07814 1.30591 A17 2.12162 0.00080 0.00000 -0.02167 -0.02285 2.09877 A18 1.98731 -0.00103 0.00000 0.00683 0.00794 1.99525 A19 2.12066 0.00056 0.00000 0.02149 0.02134 2.14201 A20 1.52662 -0.00504 0.00000 -0.06351 -0.06429 1.46233 A21 1.68517 0.00066 0.00000 0.03563 0.03599 1.72116 A22 1.54464 -0.00279 0.00000 -0.07888 -0.07914 1.46549 A23 2.15517 -0.00020 0.00000 -0.00544 -0.00690 2.14827 A24 2.16252 -0.00076 0.00000 0.00351 0.00413 2.16665 A25 1.96501 0.00099 0.00000 0.00070 0.00072 1.96573 A26 1.96334 0.00914 0.00000 0.04515 0.04442 2.00775 A27 1.37049 -0.00923 0.00000 -0.03069 -0.03037 1.34012 A28 2.07549 -0.00134 0.00000 -0.00932 -0.00954 2.06596 A29 2.17944 -0.00188 0.00000 -0.01419 -0.01543 2.16401 A30 1.98331 0.00016 0.00000 0.00395 0.00313 1.98644 D1 0.00118 0.00027 0.00000 -0.00631 -0.00589 -0.00471 D2 -3.07081 0.00189 0.00000 -0.01349 -0.01353 -3.08434 D3 -3.12058 -0.00145 0.00000 -0.03297 -0.03213 3.13047 D4 0.09061 0.00017 0.00000 -0.04015 -0.03977 0.05084 D5 1.69041 -0.00277 0.00000 -0.05575 -0.05467 1.63574 D6 -1.38159 -0.00115 0.00000 -0.06293 -0.06230 -1.44389 D7 -2.98970 0.00659 0.00000 0.04930 0.04951 -2.94019 D8 0.05152 -0.00130 0.00000 -0.02647 -0.02623 0.02529 D9 0.13249 0.00826 0.00000 0.07529 0.07523 0.20772 D10 -3.10948 0.00038 0.00000 -0.00049 -0.00051 -3.10998 D11 1.61815 0.01013 0.00000 0.08264 0.08325 1.70140 D12 -1.62382 0.00224 0.00000 0.00686 0.00751 -1.61630 D13 -3.07129 0.00304 0.00000 -0.01347 -0.01312 -3.08442 D14 1.13768 0.00446 0.00000 -0.00665 -0.00669 1.13099 D15 -1.04100 0.00292 0.00000 -0.00490 -0.00525 -1.04624 D16 1.35704 -0.00292 0.00000 0.01265 0.01399 1.37103 D17 1.83068 -0.00344 0.00000 -0.00630 -0.00437 1.82631 D18 -1.72067 -0.00144 0.00000 0.00585 0.00682 -1.71385 D19 -1.24703 -0.00196 0.00000 -0.01310 -0.01154 -1.25857 D20 -0.81239 0.00144 0.00000 0.01891 0.01922 -0.79316 D21 -2.97594 0.00252 0.00000 0.02327 0.02390 -2.95204 D22 -1.56996 -0.00621 0.00000 -0.03504 -0.03400 -1.60397 D23 -2.05621 -0.00645 0.00000 -0.02770 -0.02836 -2.08456 D24 1.66742 0.00136 0.00000 0.03759 0.03885 1.70627 D25 1.18117 0.00111 0.00000 0.04494 0.04449 1.22567 D26 0.97174 0.00579 0.00000 0.03139 0.03224 1.00399 D27 3.00927 0.00083 0.00000 0.00937 0.00892 3.01819 D28 -1.52868 -0.00459 0.00000 -0.03920 -0.03823 -1.56691 D29 1.27173 -0.00348 0.00000 -0.01400 -0.01338 1.25835 D30 1.44942 0.00429 0.00000 0.08707 0.08736 1.53678 D31 -0.11158 0.00260 0.00000 -0.02976 -0.03024 -0.14182 D32 3.06571 0.00124 0.00000 0.01601 0.01615 3.08186 D33 -1.32508 0.00340 0.00000 0.06369 0.06397 -1.26111 D34 -2.88608 0.00171 0.00000 -0.05315 -0.05363 -2.93971 D35 0.29121 0.00035 0.00000 -0.00738 -0.00724 0.28396 D36 -1.49912 -0.00992 0.00000 -0.06339 -0.06417 -1.56329 D37 -3.05262 -0.00318 0.00000 -0.04705 -0.04690 -3.09952 D38 0.42746 0.00797 0.00000 0.02365 0.02353 0.45099 D39 1.30149 -0.00876 0.00000 -0.04761 -0.04832 1.25317 D40 -0.25200 -0.00202 0.00000 -0.03127 -0.03105 -0.28306 D41 -3.05511 0.00913 0.00000 0.03944 0.03938 -3.01573 Item Value Threshold Converged? Maximum Force 0.019518 0.000450 NO RMS Force 0.005439 0.000300 NO Maximum Displacement 0.125487 0.001800 NO RMS Displacement 0.041749 0.001200 NO Predicted change in Energy=-1.150625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360495 -0.538785 0.093004 2 1 0 2.152200 -0.822831 -0.606975 3 6 0 0.484447 -1.508208 0.523971 4 1 0 0.565237 -2.528177 0.181661 5 1 0 -0.380755 -1.382428 1.175274 6 6 0 1.311289 0.819455 0.485590 7 1 0 0.755339 1.274316 1.255049 8 1 0 2.041341 1.493681 0.052261 9 6 0 -0.913284 0.309757 -0.832485 10 1 0 -0.282135 0.014225 -1.676572 11 6 0 -1.737763 -0.599041 -0.240814 12 1 0 -1.904001 -1.574880 -0.633026 13 1 0 -2.345781 -0.390862 0.626187 14 6 0 -0.509653 1.505394 -0.194010 15 1 0 -1.064641 1.837619 0.674485 16 1 0 0.043877 2.282747 -0.675871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094281 0.000000 3 C 1.375854 2.128422 0.000000 4 H 2.144290 2.459391 1.078906 0.000000 5 H 2.216978 3.147288 1.090225 1.787430 0.000000 6 C 1.414694 2.144280 2.470457 3.443197 2.861287 7 H 2.236938 3.133110 2.889688 3.955661 2.890564 8 H 2.143858 2.411039 3.414348 4.286137 3.924246 9 C 2.597427 3.275791 2.664324 3.356842 2.679211 10 H 2.476984 2.787595 2.783494 3.261115 3.177009 11 C 3.116772 3.913562 2.519861 3.033786 2.111982 12 H 3.501078 4.125412 2.654764 2.769408 2.372186 13 H 3.747352 4.683922 3.044520 3.638646 2.268486 14 C 2.785408 3.560426 3.253541 4.191206 3.198604 15 H 3.444808 4.366715 3.690107 4.686102 3.329744 16 H 3.207131 3.754249 4.000633 4.914485 4.128020 6 7 8 9 10 6 C 0.000000 7 H 1.052637 0.000000 8 H 1.084127 1.774436 0.000000 9 C 2.635496 2.841210 3.303674 0.000000 10 H 2.803986 3.355380 3.252106 1.094610 0.000000 11 C 3.440423 3.458703 4.329782 1.362260 2.134561 12 H 4.161998 4.330685 5.044939 2.138495 2.498938 13 H 3.854711 3.575644 4.809131 2.161166 3.118562 14 C 2.061116 1.937363 2.562881 1.414254 2.115027 15 H 2.591792 1.991656 3.186312 2.151331 3.076450 16 H 2.257553 2.291628 2.267745 2.198493 2.500775 11 12 13 14 15 11 C 0.000000 12 H 1.064766 0.000000 13 H 1.079220 1.784009 0.000000 14 C 2.437025 3.409549 2.764032 0.000000 15 H 2.688527 3.749568 2.570949 1.082898 0.000000 16 H 3.415877 4.321730 3.814971 1.069048 1.802889 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 1.361421 -0.513214 -0.255641 2 1 0 1.976916 -0.708872 -1.139006 3 6 0 0.608755 -1.541722 0.262663 4 1 0 0.615022 -2.522247 -0.187417 5 1 0 -0.088606 -1.500887 1.099688 6 6 0 1.395754 0.800018 0.269339 7 1 0 1.024852 1.165275 1.184251 8 1 0 2.006905 1.531148 -0.247647 9 6 0 -1.065784 0.359148 -0.562709 10 1 0 -0.639055 0.161484 -1.551145 11 6 0 -1.732369 -0.622883 0.105896 12 1 0 -1.978214 -1.561251 -0.333141 13 1 0 -2.131031 -0.513712 1.102824 14 6 0 -0.534257 1.499174 0.083768 15 1 0 -0.881447 1.733042 1.082483 16 1 0 -0.106464 2.332894 -0.430787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5228149 3.6490595 2.3061567 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 143.3764759176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995442 -0.002474 -0.005198 0.095191 Ang= -10.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138929120288 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0066 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 -0.010396621 -0.041497252 0.023727306 2 1 -0.000256666 0.000277199 0.000569233 3 6 0.019470016 0.013216022 -0.007801246 4 1 0.001054907 0.000239617 -0.000693659 5 1 0.014782561 0.001766528 0.006676965 6 6 -0.044365821 0.031065154 -0.029062490 7 1 0.011306331 -0.008028562 0.036545031 8 1 0.000828954 -0.000011109 0.000159986 9 6 -0.017645120 -0.022482309 -0.000561557 10 1 -0.008049026 0.000165494 -0.008984609 11 6 -0.000008063 0.018736395 -0.015621595 12 1 -0.003114621 -0.005415039 -0.005674206 13 1 0.001676597 0.001662647 0.000367294 14 6 0.041717746 0.000695727 0.010883366 15 1 0.001182449 0.001311724 0.001491386 16 1 -0.008183623 0.008297763 -0.012021206 ------------------------------------------------------------------- Cartesian Forces: Max 0.044365821 RMS 0.016048261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031550009 RMS 0.006859325 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19885 -0.00337 0.00607 0.00830 0.00914 Eigenvalues --- 0.01326 0.02045 0.02389 0.02545 0.02569 Eigenvalues --- 0.02654 0.03089 0.03434 0.03505 0.03738 Eigenvalues --- 0.04358 0.05603 0.05798 0.06133 0.06521 Eigenvalues --- 0.07106 0.07222 0.07454 0.08678 0.08998 Eigenvalues --- 0.09855 0.10420 0.14155 0.16081 0.17935 Eigenvalues --- 0.20861 0.21407 0.24672 0.25935 0.26164 Eigenvalues --- 0.26464 0.26898 0.27969 0.39424 0.46994 Eigenvalues --- 0.55096 0.68628 Eigenvectors required to have negative eigenvalues: R11 R3 A15 R2 R14 1 -0.28598 0.26642 -0.23334 -0.22545 -0.20391 R7 A8 A16 D36 D41 1 0.20065 -0.19846 -0.18857 -0.18838 0.18829 RFO step: Lambda0=1.484611948D-02 Lambda=-2.00255498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.04419122 RMS(Int)= 0.00149922 Iteration 2 RMS(Cart)= 0.00149009 RMS(Int)= 0.00073779 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00073778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06789 -0.00062 0.00000 -0.00062 -0.00062 2.06728 R2 2.59999 -0.03155 0.00000 -0.00716 -0.00729 2.59270 R3 2.67338 0.02220 0.00000 -0.02727 -0.02803 2.64535 R4 4.68082 0.00352 0.00000 0.11461 0.11484 4.79566 R5 2.03884 0.00007 0.00000 0.00261 0.00261 2.04145 R6 2.06023 -0.00552 0.00000 -0.00715 -0.00725 2.05298 R7 3.99107 0.00794 0.00000 -0.02503 -0.02210 3.96897 R8 4.48278 0.00909 0.00000 0.12392 0.12135 4.60413 R9 1.98920 0.00044 0.00000 0.01015 0.00982 1.99901 R10 2.04870 0.00049 0.00000 -0.00153 -0.00153 2.04717 R11 3.66108 -0.00889 0.00000 0.10297 0.10258 3.76367 R12 4.33055 0.00853 0.00000 0.08375 0.08352 4.41407 R13 2.06851 -0.00405 0.00000 0.01128 0.01166 2.08018 R14 2.57430 -0.01866 0.00000 0.04425 0.04444 2.61874 R15 2.67255 0.01853 0.00000 -0.00885 -0.00836 2.66419 R16 2.01212 0.00375 0.00000 0.00147 0.00239 2.01451 R17 2.03943 -0.00033 0.00000 0.00053 0.00053 2.03996 R18 2.04638 0.00099 0.00000 0.00190 0.00190 2.04828 R19 2.02021 0.00029 0.00000 0.00800 0.00817 2.02838 A1 2.06933 -0.00269 0.00000 -0.00032 -0.00036 2.06898 A2 2.03968 0.00014 0.00000 0.01588 0.01603 2.05571 A3 1.65164 -0.00411 0.00000 -0.03871 -0.03845 1.61319 A4 2.17415 0.00255 0.00000 -0.01565 -0.01590 2.15826 A5 1.52962 0.00422 0.00000 0.01011 0.01124 1.54086 A6 1.53162 -0.00033 0.00000 0.00997 0.00905 1.54067 A7 2.11653 0.00212 0.00000 -0.00333 -0.00344 2.11309 A8 2.22830 -0.00693 0.00000 0.03670 0.03659 2.26490 A9 1.93696 0.00479 0.00000 -0.03193 -0.03209 1.90487 A10 1.72353 0.00203 0.00000 -0.08411 -0.08462 1.63891 A11 1.61565 0.00245 0.00000 -0.06193 -0.06076 1.55489 A12 2.26022 0.00221 0.00000 -0.05069 -0.05136 2.20886 A13 2.05189 -0.00195 0.00000 0.01840 0.01802 2.06990 A14 1.95962 -0.00147 0.00000 0.02418 0.02364 1.98326 A15 1.41988 -0.01483 0.00000 -0.03374 -0.03493 1.38495 A16 1.30591 -0.01151 0.00000 -0.02548 -0.02666 1.27925 A17 2.09877 0.00227 0.00000 0.01164 0.01116 2.10993 A18 1.99525 0.00045 0.00000 0.02965 0.02976 2.02501 A19 2.14201 -0.00280 0.00000 -0.04231 -0.04177 2.10024 A20 1.46233 -0.00609 0.00000 -0.06536 -0.06469 1.39764 A21 1.72116 -0.00252 0.00000 0.04792 0.04806 1.76922 A22 1.46549 -0.00083 0.00000 -0.08815 -0.08854 1.37695 A23 2.14827 0.00048 0.00000 0.02177 0.01969 2.16796 A24 2.16665 -0.00117 0.00000 -0.01566 -0.01514 2.15151 A25 1.96573 0.00095 0.00000 -0.00971 -0.00965 1.95609 A26 2.00775 0.00742 0.00000 0.00012 0.00013 2.00788 A27 1.34012 -0.00932 0.00000 0.02129 0.02143 1.36155 A28 2.06596 -0.00050 0.00000 -0.00997 -0.01012 2.05583 A29 2.16401 -0.00237 0.00000 0.00846 0.00860 2.17261 A30 1.98644 -0.00099 0.00000 -0.00444 -0.00458 1.98186 D1 -0.00471 0.00053 0.00000 -0.00827 -0.00807 -0.01277 D2 -3.08434 0.00098 0.00000 -0.03930 -0.03936 -3.12370 D3 3.13047 0.00044 0.00000 -0.02622 -0.02584 3.10463 D4 0.05084 0.00089 0.00000 -0.05725 -0.05714 -0.00630 D5 1.63574 -0.00185 0.00000 -0.04685 -0.04573 1.59001 D6 -1.44389 -0.00140 0.00000 -0.07788 -0.07703 -1.52092 D7 -2.94019 0.00754 0.00000 0.02558 0.02537 -2.91482 D8 0.02529 -0.00191 0.00000 -0.03310 -0.03297 -0.00768 D9 0.20772 0.00764 0.00000 0.04330 0.04308 0.25080 D10 -3.10998 -0.00181 0.00000 -0.01538 -0.01527 -3.12525 D11 1.70140 0.01231 0.00000 0.06398 0.06412 1.76552 D12 -1.61630 0.00286 0.00000 0.00531 0.00577 -1.61053 D13 -3.08442 0.00315 0.00000 -0.04689 -0.04671 -3.13112 D14 1.13099 0.00555 0.00000 -0.04739 -0.04719 1.08380 D15 -1.04624 0.00328 0.00000 -0.03014 -0.02990 -1.07614 D16 1.37103 -0.00093 0.00000 0.06779 0.06838 1.43941 D17 1.82631 -0.00081 0.00000 0.05536 0.05652 1.88283 D18 -1.71385 -0.00048 0.00000 0.03882 0.03947 -1.67438 D19 -1.25857 -0.00037 0.00000 0.02639 0.02761 -1.23096 D20 -0.79316 0.00115 0.00000 -0.01919 -0.02028 -0.81345 D21 -2.95204 0.00236 0.00000 0.00774 0.00824 -2.94380 D22 -1.60397 -0.00869 0.00000 -0.02234 -0.02145 -1.62542 D23 -2.08456 -0.00940 0.00000 -0.01924 -0.01888 -2.10344 D24 1.70627 0.00042 0.00000 0.03385 0.03444 1.74070 D25 1.22567 -0.00029 0.00000 0.03695 0.03701 1.26267 D26 1.00399 0.00461 0.00000 -0.00102 -0.00095 1.00304 D27 3.01819 -0.00001 0.00000 -0.00340 -0.00332 3.01487 D28 -1.56691 -0.00168 0.00000 0.02865 0.02818 -1.53874 D29 1.25835 -0.00248 0.00000 0.01750 0.01761 1.27596 D30 1.53678 0.00243 0.00000 0.07398 0.07502 1.61180 D31 -0.14182 0.00381 0.00000 -0.06176 -0.06338 -0.20519 D32 3.08186 -0.00044 0.00000 -0.00295 -0.00252 3.07934 D33 -1.26111 0.00259 0.00000 0.07166 0.07221 -1.18891 D34 -2.93971 0.00398 0.00000 -0.06409 -0.06619 -3.00590 D35 0.28396 -0.00027 0.00000 -0.00528 -0.00533 0.27863 D36 -1.56329 -0.01066 0.00000 -0.03199 -0.03196 -1.59525 D37 -3.09952 -0.00294 0.00000 -0.05360 -0.05360 3.13006 D38 0.45099 0.00856 0.00000 -0.03492 -0.03480 0.41619 D39 1.25317 -0.01044 0.00000 -0.03203 -0.03179 1.22138 D40 -0.28306 -0.00272 0.00000 -0.05363 -0.05343 -0.33649 D41 -3.01573 0.00878 0.00000 -0.03496 -0.03463 -3.05036 Item Value Threshold Converged? Maximum Force 0.031550 0.000450 NO RMS Force 0.006859 0.000300 NO Maximum Displacement 0.173591 0.001800 NO RMS Displacement 0.044712 0.001200 NO Predicted change in Energy=-2.697032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350587 -0.526327 0.095525 2 1 0 2.118649 -0.839455 -0.617756 3 6 0 0.452743 -1.461467 0.544707 4 1 0 0.490777 -2.483329 0.196315 5 1 0 -0.381286 -1.350219 1.231918 6 6 0 1.324707 0.820221 0.477293 7 1 0 0.782655 1.235828 1.285041 8 1 0 2.065197 1.491832 0.059932 9 6 0 -0.893897 0.314509 -0.876394 10 1 0 -0.288172 0.046458 -1.755581 11 6 0 -1.688572 -0.629257 -0.245386 12 1 0 -1.912058 -1.590603 -0.648242 13 1 0 -2.253920 -0.423546 0.650929 14 6 0 -0.517083 1.493751 -0.201841 15 1 0 -1.101064 1.790563 0.661708 16 1 0 0.026948 2.303021 -0.650440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093955 0.000000 3 C 1.371997 2.124491 0.000000 4 H 2.139927 2.452549 1.080289 0.000000 5 H 2.229253 3.151483 1.086388 1.765476 0.000000 6 C 1.399859 2.141028 2.443556 3.418746 2.861936 7 H 2.200610 3.116459 2.816440 3.886212 2.836410 8 H 2.141238 2.428378 3.399558 4.277768 3.928878 9 C 2.586375 3.236349 2.643304 3.300897 2.734789 10 H 2.537756 2.805757 2.848529 3.288842 3.299171 11 C 3.059951 3.831158 2.429413 2.895211 2.100288 12 H 3.511514 4.100214 2.651808 2.698862 2.436401 13 H 3.648494 4.571860 2.900791 3.461610 2.168647 14 C 2.767188 3.544562 3.198626 4.122071 3.187831 15 H 3.420400 4.349779 3.606065 4.584398 3.272267 16 H 3.211494 3.775108 3.972537 4.882753 4.129902 6 7 8 9 10 6 C 0.000000 7 H 1.057831 0.000000 8 H 1.083318 1.792022 0.000000 9 C 2.647719 2.886426 3.319493 0.000000 10 H 2.861087 3.436081 3.305078 1.100783 0.000000 11 C 3.420979 3.453652 4.322386 1.385775 2.167579 12 H 4.189935 4.357497 5.081484 2.172132 2.557964 13 H 3.792583 3.518013 4.761589 2.174191 3.142668 14 C 2.075345 1.991648 2.595515 1.409831 2.135689 15 H 2.619149 2.060261 3.236755 2.141825 3.089658 16 H 2.270388 2.335826 2.305887 2.202996 2.532334 11 12 13 14 15 11 C 0.000000 12 H 1.066033 0.000000 13 H 1.079499 1.779533 0.000000 14 C 2.425169 3.414450 2.723940 0.000000 15 H 2.650191 3.715638 2.496292 1.083904 0.000000 16 H 3.421306 4.349720 3.785511 1.073374 1.804649 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 1.302445 -0.604087 -0.273811 2 1 0 1.859593 -0.858711 -1.180172 3 6 0 0.464792 -1.546397 0.267267 4 1 0 0.344652 -2.516020 -0.193626 5 1 0 -0.177518 -1.485397 1.141312 6 6 0 1.466445 0.682382 0.253169 7 1 0 1.158036 1.016004 1.208463 8 1 0 2.138998 1.366825 -0.249612 9 6 0 -1.036051 0.457011 -0.581779 10 1 0 -0.671268 0.275759 -1.604425 11 6 0 -1.732333 -0.521853 0.109155 12 1 0 -2.114205 -1.412460 -0.335163 13 1 0 -2.058674 -0.406420 1.131648 14 6 0 -0.426420 1.521679 0.112811 15 1 0 -0.771556 1.732418 1.118454 16 1 0 0.058668 2.355587 -0.357740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501740 3.7008059 2.3535364 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 143.6506271323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999265 -0.005157 -0.004660 0.037685 Ang= -4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138755308532 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0066 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 -0.004879100 -0.042094588 0.018738080 2 1 -0.000209220 0.000354022 -0.000170546 3 6 0.012370331 0.001403529 -0.007020377 4 1 0.002016312 -0.000342553 -0.001247036 5 1 0.014142079 0.004620254 0.008161604 6 6 -0.041376038 0.035908533 -0.019203847 7 1 0.010722910 -0.005508025 0.030040773 8 1 -0.000800739 0.000756572 -0.000282040 9 6 -0.026722711 -0.033242690 0.007486513 10 1 -0.010810447 0.001109495 -0.003263781 11 6 0.010491838 0.028895376 -0.026508821 12 1 -0.000497176 -0.003402046 -0.005741636 13 1 0.002038609 0.001946993 0.000001677 14 6 0.038558275 0.002653585 0.007088944 15 1 0.003048403 0.001278329 0.002182000 16 1 -0.008093326 0.005663212 -0.010261506 ------------------------------------------------------------------- Cartesian Forces: Max 0.042094588 RMS 0.016157649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036284543 RMS 0.007561712 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17350 -0.00320 0.00612 0.00841 0.00938 Eigenvalues --- 0.01310 0.02034 0.02433 0.02551 0.02630 Eigenvalues --- 0.02675 0.03065 0.03442 0.03497 0.03710 Eigenvalues --- 0.04494 0.05629 0.05797 0.06141 0.06471 Eigenvalues --- 0.06916 0.07166 0.07283 0.08593 0.08926 Eigenvalues --- 0.09877 0.10852 0.14009 0.16164 0.17884 Eigenvalues --- 0.20883 0.21266 0.24660 0.25936 0.26175 Eigenvalues --- 0.26469 0.26882 0.27955 0.39299 0.47518 Eigenvalues --- 0.55739 0.68667 Eigenvectors required to have negative eigenvalues: A15 R3 R2 D11 A16 1 -0.27283 0.23988 -0.23716 0.23564 -0.22366 R11 D36 D39 D23 D22 1 -0.22098 -0.21785 -0.20427 -0.20158 -0.18921 RFO step: Lambda0=1.922512648D-02 Lambda=-6.65762232D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.05034353 RMS(Int)= 0.00224843 Iteration 2 RMS(Cart)= 0.00236289 RMS(Int)= 0.00092643 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00092641 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06728 -0.00014 0.00000 -0.00155 -0.00155 2.06573 R2 2.59270 -0.02412 0.00000 0.03368 0.03480 2.62750 R3 2.64535 0.02964 0.00000 -0.00833 -0.00786 2.63749 R4 4.79566 0.00330 0.00000 0.07522 0.07381 4.86947 R5 2.04145 0.00080 0.00000 0.00553 0.00553 2.04698 R6 2.05298 -0.00638 0.00000 -0.00352 -0.00327 2.04971 R7 3.96897 0.00986 0.00000 0.00084 0.00195 3.97092 R8 4.60413 0.00686 0.00000 0.12650 0.12659 4.73072 R9 1.99901 -0.00130 0.00000 0.01006 0.01017 2.00918 R10 2.04717 0.00003 0.00000 -0.00198 -0.00198 2.04519 R11 3.76367 -0.00796 0.00000 0.12357 0.12456 3.88823 R12 4.41407 0.00709 0.00000 0.04096 0.04021 4.45428 R13 2.08018 -0.00782 0.00000 -0.01301 -0.01276 2.06742 R14 2.61874 -0.03628 0.00000 -0.01212 -0.01305 2.60568 R15 2.66419 0.01781 0.00000 -0.03691 -0.03726 2.62693 R16 2.01451 0.00283 0.00000 -0.01080 -0.01130 2.00321 R17 2.03996 -0.00070 0.00000 0.00120 0.00120 2.04116 R18 2.04828 0.00045 0.00000 -0.00228 -0.00228 2.04601 R19 2.02838 -0.00114 0.00000 0.00868 0.00889 2.03727 A1 2.06898 -0.00273 0.00000 -0.00781 -0.00845 2.06053 A2 2.05571 0.00036 0.00000 0.00849 0.00810 2.06381 A3 1.61319 -0.00256 0.00000 -0.01645 -0.01646 1.59674 A4 2.15826 0.00231 0.00000 -0.00159 -0.00140 2.15685 A5 1.54086 0.00186 0.00000 -0.01090 -0.01044 1.53042 A6 1.54067 -0.00174 0.00000 -0.01125 -0.01155 1.52912 A7 2.11309 0.00264 0.00000 -0.02531 -0.02539 2.08770 A8 2.26490 -0.00997 0.00000 0.05152 0.05094 2.31584 A9 1.90487 0.00729 0.00000 -0.02524 -0.02531 1.87956 A10 1.63891 0.00020 0.00000 -0.10453 -0.10291 1.53600 A11 1.55489 -0.00095 0.00000 -0.10715 -0.10284 1.45205 A12 2.20886 0.00485 0.00000 -0.01453 -0.01489 2.19397 A13 2.06990 -0.00224 0.00000 0.01179 0.01157 2.08147 A14 1.98326 -0.00386 0.00000 0.01058 0.01048 1.99373 A15 1.38495 -0.01452 0.00000 0.03623 0.03566 1.42061 A16 1.27925 -0.01188 0.00000 0.02933 0.02987 1.30912 A17 2.10993 0.00097 0.00000 -0.03997 -0.03997 2.06996 A18 2.02501 -0.00193 0.00000 0.00752 0.00767 2.03268 A19 2.10024 0.00108 0.00000 0.03861 0.03825 2.13849 A20 1.39764 -0.00368 0.00000 -0.01815 -0.01829 1.37936 A21 1.76922 0.00137 0.00000 0.05779 0.05741 1.82664 A22 1.37695 -0.00202 0.00000 -0.08876 -0.08961 1.28734 A23 2.16796 0.00002 0.00000 -0.01707 -0.01950 2.14847 A24 2.15151 -0.00234 0.00000 -0.00022 0.00091 2.15242 A25 1.95609 0.00266 0.00000 0.01044 0.01007 1.96616 A26 2.00788 0.00857 0.00000 -0.03667 -0.03808 1.96981 A27 1.36155 -0.01092 0.00000 0.00782 0.00878 1.37033 A28 2.05583 0.00060 0.00000 0.03228 0.03189 2.08772 A29 2.17261 -0.00318 0.00000 -0.00475 -0.00709 2.16551 A30 1.98186 -0.00088 0.00000 0.00657 0.00517 1.98703 D1 -0.01277 0.00056 0.00000 0.00308 0.00300 -0.00977 D2 -3.12370 0.00220 0.00000 -0.04215 -0.04281 3.11667 D3 3.10463 -0.00231 0.00000 -0.04220 -0.04187 3.06276 D4 -0.00630 -0.00066 0.00000 -0.08743 -0.08768 -0.09398 D5 1.59001 -0.00131 0.00000 -0.02148 -0.02110 1.56890 D6 -1.52092 0.00034 0.00000 -0.06670 -0.06691 -1.58783 D7 -2.91482 0.00592 0.00000 -0.03758 -0.03796 -2.95277 D8 -0.00768 -0.00147 0.00000 0.00694 0.00662 -0.00106 D9 0.25080 0.00881 0.00000 0.00759 0.00721 0.25800 D10 -3.12525 0.00142 0.00000 0.05210 0.05178 -3.07347 D11 1.76552 0.00973 0.00000 -0.01295 -0.01297 1.75255 D12 -1.61053 0.00234 0.00000 0.03157 0.03161 -1.57892 D13 -3.13112 0.00352 0.00000 -0.05444 -0.05414 3.09792 D14 1.08380 0.00616 0.00000 -0.04646 -0.04584 1.03796 D15 -1.07614 0.00385 0.00000 -0.04611 -0.04589 -1.12203 D16 1.43941 -0.00341 0.00000 0.07706 0.07727 1.51668 D17 1.88283 -0.00358 0.00000 0.05587 0.05796 1.94079 D18 -1.67438 -0.00189 0.00000 0.03624 0.03565 -1.63874 D19 -1.23096 -0.00206 0.00000 0.01505 0.01634 -1.21462 D20 -0.81345 -0.00237 0.00000 -0.05887 -0.05907 -0.87252 D21 -2.94380 0.00040 0.00000 -0.04238 -0.04084 -2.98464 D22 -1.62542 -0.00661 0.00000 0.02950 0.02926 -1.59616 D23 -2.10344 -0.00724 0.00000 0.03587 0.03543 -2.06801 D24 1.74070 0.00035 0.00000 -0.01348 -0.01371 1.72699 D25 1.26267 -0.00028 0.00000 -0.00711 -0.00753 1.25514 D26 1.00304 0.00481 0.00000 -0.04792 -0.04795 0.95508 D27 3.01487 0.00080 0.00000 -0.00851 -0.00916 3.00571 D28 -1.53874 -0.00218 0.00000 0.03492 0.03667 -1.50206 D29 1.27596 -0.00161 0.00000 0.06307 0.06415 1.34011 D30 1.61180 0.00201 0.00000 0.07028 0.07218 1.68398 D31 -0.20519 0.00350 0.00000 -0.06284 -0.06284 -0.26803 D32 3.07934 0.00014 0.00000 0.00035 0.00055 3.07989 D33 -1.18891 0.00196 0.00000 0.04754 0.04984 -1.13907 D34 -3.00590 0.00346 0.00000 -0.08558 -0.08518 -3.09108 D35 0.27863 0.00009 0.00000 -0.02240 -0.02178 0.25685 D36 -1.59525 -0.01083 0.00000 -0.00171 -0.00272 -1.59797 D37 3.13006 -0.00224 0.00000 -0.00700 -0.00675 3.12331 D38 0.41619 0.00753 0.00000 -0.10450 -0.10442 0.31177 D39 1.22138 -0.01027 0.00000 0.01060 0.01004 1.23142 D40 -0.33649 -0.00169 0.00000 0.00530 0.00600 -0.33049 D41 -3.05036 0.00809 0.00000 -0.09219 -0.09167 3.14115 Item Value Threshold Converged? Maximum Force 0.036285 0.000450 NO RMS Force 0.007562 0.000300 NO Maximum Displacement 0.187643 0.001800 NO RMS Displacement 0.051462 0.001200 NO Predicted change in Energy= 4.469648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351971 -0.531680 0.114668 2 1 0 2.085069 -0.881946 -0.616653 3 6 0 0.405077 -1.438583 0.577455 4 1 0 0.408643 -2.454634 0.201975 5 1 0 -0.399906 -1.356961 1.299828 6 6 0 1.367819 0.817477 0.471752 7 1 0 0.827981 1.252370 1.277896 8 1 0 2.099035 1.475536 0.020547 9 6 0 -0.897218 0.336603 -0.860674 10 1 0 -0.311204 0.092913 -1.751799 11 6 0 -1.628860 -0.664581 -0.257677 12 1 0 -1.845828 -1.588126 -0.730647 13 1 0 -2.189037 -0.522843 0.654903 14 6 0 -0.569689 1.519606 -0.208262 15 1 0 -1.128398 1.818979 0.669497 16 1 0 0.000756 2.317851 -0.655080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093138 0.000000 3 C 1.390415 2.134973 0.000000 4 H 2.143652 2.440062 1.083216 0.000000 5 H 2.270411 3.173899 1.084658 1.750405 0.000000 6 C 1.395701 2.141754 2.455168 3.420454 2.922112 7 H 2.193284 3.118476 2.812596 3.882696 2.883886 8 H 2.143800 2.442118 3.416392 4.282123 3.988020 9 C 2.600781 3.230859 2.629729 3.259678 2.789848 10 H 2.576813 2.825072 2.878187 3.290199 3.379709 11 C 3.006934 3.737563 2.330970 2.750815 2.101318 12 H 3.472255 3.995452 2.607693 2.589065 2.503389 13 H 3.581992 4.473677 2.752091 3.268776 2.076697 14 C 2.829281 3.603051 3.212226 4.113393 3.252353 15 H 3.462030 4.390392 3.601628 4.565614 3.318827 16 H 3.246247 3.818971 3.974093 4.865956 4.181679 6 7 8 9 10 6 C 0.000000 7 H 1.063215 0.000000 8 H 1.082269 1.801751 0.000000 9 C 2.671515 2.896278 3.324343 0.000000 10 H 2.878939 3.438187 3.295771 1.094030 0.000000 11 C 3.421790 3.474011 4.307518 1.378868 2.131295 12 H 4.190491 4.387701 5.050967 2.149733 2.494738 13 H 3.805420 3.555545 4.773205 2.168966 3.114101 14 C 2.170102 2.057562 2.678878 1.390112 2.117728 15 H 2.696888 2.125703 3.309896 2.142966 3.083793 16 H 2.321580 2.357106 2.359818 2.184942 2.500092 11 12 13 14 15 11 C 0.000000 12 H 1.060052 0.000000 13 H 1.080134 1.781114 0.000000 14 C 2.427953 3.399914 2.745712 0.000000 15 H 2.697811 3.752795 2.570855 1.082700 0.000000 16 H 3.421766 4.321139 3.818480 1.078077 1.810626 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 1.293731 -0.632368 -0.280384 2 1 0 1.796762 -0.917565 -1.208054 3 6 0 0.404159 -1.538252 0.286441 4 1 0 0.224694 -2.488741 -0.201123 5 1 0 -0.195311 -1.512934 1.190032 6 6 0 1.518357 0.648699 0.225967 7 1 0 1.227786 0.995370 1.188159 8 1 0 2.179137 1.319866 -0.307148 9 6 0 -1.032624 0.498036 -0.552999 10 1 0 -0.699915 0.349659 -1.584595 11 6 0 -1.689468 -0.533768 0.083566 12 1 0 -2.096794 -1.365873 -0.431601 13 1 0 -2.001512 -0.490711 1.116747 14 6 0 -0.451842 1.554324 0.139358 15 1 0 -0.756177 1.758003 1.158247 16 1 0 0.067450 2.372902 -0.332358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5035668 3.7231014 2.3472552 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 143.5457338859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.004082 -0.003058 0.007292 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144049655500 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0069 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 -0.010836602 -0.025464855 0.023093170 2 1 -0.000690246 0.000194131 0.000218023 3 6 0.005690154 0.002331251 -0.013824740 4 1 0.003023807 -0.000187621 -0.000937154 5 1 0.016384270 0.007750830 0.009909290 6 6 -0.025644130 0.013602838 -0.013131301 7 1 0.008228170 -0.004085836 0.021375493 8 1 -0.001318741 0.000575617 0.000034035 9 6 -0.015395792 -0.014780819 -0.002372325 10 1 -0.006652481 0.001177331 -0.007484608 11 6 0.006921256 0.014143582 -0.009703706 12 1 -0.001634953 -0.007468746 -0.006073342 13 1 0.000780772 0.002048222 -0.000040612 14 6 0.025428680 0.006712786 0.004294101 15 1 0.002947904 0.000496668 0.001454783 16 1 -0.007232069 0.002954620 -0.006811109 ------------------------------------------------------------------- Cartesian Forces: Max 0.025644130 RMS 0.010564844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024830266 RMS 0.005182963 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16092 -0.02248 0.00616 0.00852 0.00972 Eigenvalues --- 0.01299 0.02045 0.02446 0.02562 0.02619 Eigenvalues --- 0.02665 0.03037 0.03398 0.03567 0.03725 Eigenvalues --- 0.04548 0.05640 0.05872 0.06342 0.06518 Eigenvalues --- 0.06548 0.07243 0.07320 0.08679 0.09197 Eigenvalues --- 0.10023 0.11066 0.13941 0.16166 0.17949 Eigenvalues --- 0.20901 0.21235 0.24668 0.25928 0.26190 Eigenvalues --- 0.26465 0.26873 0.27950 0.39323 0.47550 Eigenvalues --- 0.56130 0.68718 Eigenvectors required to have negative eigenvalues: A15 R3 D11 A16 R2 1 -0.27556 0.24597 0.24079 -0.23820 -0.22515 D36 R11 D23 R7 D39 1 -0.21791 -0.21106 -0.19844 0.19685 -0.19683 RFO step: Lambda0=9.935677921D-03 Lambda=-2.47509196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.05019177 RMS(Int)= 0.00205843 Iteration 2 RMS(Cart)= 0.00185166 RMS(Int)= 0.00105601 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00105601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06573 -0.00067 0.00000 0.00122 0.00122 2.06695 R2 2.62750 -0.02483 0.00000 -0.00474 -0.00628 2.62122 R3 2.63749 0.01179 0.00000 -0.02998 -0.03079 2.60670 R4 4.86947 0.00495 0.00000 0.11333 0.11363 4.98310 R5 2.04698 0.00051 0.00000 0.00007 0.00007 2.04705 R6 2.04971 -0.00701 0.00000 -0.03953 -0.04012 2.00958 R7 3.97092 0.00585 0.00000 -0.03028 -0.02868 3.94224 R8 4.73072 0.00578 0.00000 0.07784 0.07594 4.80666 R9 2.00918 -0.00116 0.00000 0.00074 0.00031 2.00949 R10 2.04519 -0.00056 0.00000 -0.00408 -0.00408 2.04111 R11 3.88823 -0.00514 0.00000 0.14614 0.14629 4.03452 R12 4.45428 0.00725 0.00000 0.04722 0.04688 4.50117 R13 2.06742 -0.00364 0.00000 0.00363 0.00421 2.07162 R14 2.60568 -0.01482 0.00000 0.04012 0.04161 2.64729 R15 2.62693 0.01313 0.00000 -0.03080 -0.03004 2.59689 R16 2.00321 0.00615 0.00000 0.01933 0.02052 2.02373 R17 2.04116 -0.00017 0.00000 0.00224 0.00224 2.04339 R18 2.04601 -0.00020 0.00000 -0.00285 -0.00285 2.04315 R19 2.03727 -0.00379 0.00000 -0.00781 -0.00737 2.02990 A1 2.06053 -0.00269 0.00000 -0.00986 -0.00918 2.05135 A2 2.06381 -0.00004 0.00000 0.00704 0.00738 2.07119 A3 1.59674 -0.00366 0.00000 -0.03088 -0.03030 1.56644 A4 2.15685 0.00274 0.00000 0.00211 0.00095 2.15781 A5 1.53042 0.00419 0.00000 0.01698 0.01500 1.54542 A6 1.52912 -0.00045 0.00000 0.00208 0.00254 1.53167 A7 2.08770 0.00211 0.00000 0.00228 0.00177 2.08948 A8 2.31584 -0.01011 0.00000 -0.03146 -0.03237 2.28347 A9 1.87956 0.00798 0.00000 0.02838 0.02770 1.90726 A10 1.53600 0.00015 0.00000 -0.08785 -0.09118 1.44482 A11 1.45205 -0.00088 0.00000 -0.09513 -0.09653 1.35552 A12 2.19397 0.00356 0.00000 -0.00665 -0.00745 2.18652 A13 2.08147 -0.00132 0.00000 0.01658 0.01666 2.09813 A14 1.99373 -0.00296 0.00000 -0.00273 -0.00289 1.99085 A15 1.42061 -0.00915 0.00000 0.03834 0.03765 1.45826 A16 1.30912 -0.00623 0.00000 0.04999 0.05000 1.35912 A17 2.06996 0.00226 0.00000 -0.00593 -0.00587 2.06410 A18 2.03268 0.00019 0.00000 0.02646 0.02632 2.05900 A19 2.13849 -0.00286 0.00000 -0.02570 -0.02577 2.11272 A20 1.37936 -0.00561 0.00000 -0.03774 -0.03703 1.34233 A21 1.82664 0.00015 0.00000 0.05919 0.05664 1.88327 A22 1.28734 -0.00071 0.00000 -0.07403 -0.07247 1.21487 A23 2.14847 0.00190 0.00000 0.01283 0.01105 2.15952 A24 2.15242 -0.00309 0.00000 -0.02932 -0.02905 2.12337 A25 1.96616 0.00154 0.00000 0.00493 0.00417 1.97033 A26 1.96981 0.00386 0.00000 -0.03807 -0.03787 1.93194 A27 1.37033 -0.00841 0.00000 -0.01506 -0.01447 1.35586 A28 2.08772 0.00121 0.00000 0.03165 0.03000 2.11772 A29 2.16551 -0.00127 0.00000 0.00595 0.00377 2.16928 A30 1.98703 -0.00136 0.00000 -0.00599 -0.00819 1.97885 D1 -0.00977 0.00080 0.00000 0.02221 0.02200 0.01223 D2 3.11667 -0.00090 0.00000 -0.05641 -0.05537 3.06130 D3 3.06276 0.00100 0.00000 0.01026 0.00898 3.07174 D4 -0.09398 -0.00070 0.00000 -0.06836 -0.06839 -0.16237 D5 1.56890 -0.00102 0.00000 -0.00340 -0.00403 1.56487 D6 -1.58783 -0.00272 0.00000 -0.08202 -0.08141 -1.66924 D7 -2.95277 0.00392 0.00000 -0.04577 -0.04589 -2.99867 D8 -0.00106 -0.00129 0.00000 0.00247 0.00287 0.00181 D9 0.25800 0.00382 0.00000 -0.03318 -0.03212 0.22588 D10 -3.07347 -0.00139 0.00000 0.01506 0.01665 -3.05682 D11 1.75255 0.00831 0.00000 -0.01155 -0.01245 1.74010 D12 -1.57892 0.00311 0.00000 0.03669 0.03632 -1.54260 D13 3.09792 0.00234 0.00000 -0.04604 -0.04641 3.05150 D14 1.03796 0.00489 0.00000 -0.03730 -0.03810 0.99986 D15 -1.12203 0.00242 0.00000 -0.03795 -0.03783 -1.15987 D16 1.51668 0.00035 0.00000 0.10117 0.09835 1.61503 D17 1.94079 0.00117 0.00000 0.09514 0.09457 2.03537 D18 -1.63874 -0.00122 0.00000 0.02932 0.02707 -1.61167 D19 -1.21462 -0.00040 0.00000 0.02329 0.02329 -1.19133 D20 -0.87252 -0.00341 0.00000 -0.10489 -0.10683 -0.97935 D21 -2.98464 -0.00005 0.00000 -0.05368 -0.05296 -3.03759 D22 -1.59616 -0.00602 0.00000 0.03604 0.03711 -1.55905 D23 -2.06801 -0.00547 0.00000 0.04461 0.04536 -2.02265 D24 1.72699 -0.00116 0.00000 -0.01196 -0.01095 1.71605 D25 1.25514 -0.00061 0.00000 -0.00340 -0.00270 1.25244 D26 0.95508 0.00089 0.00000 -0.06552 -0.06502 0.89006 D27 3.00571 -0.00094 0.00000 -0.03636 -0.03670 2.96901 D28 -1.50206 0.00199 0.00000 0.08626 0.08576 -1.41630 D29 1.34011 0.00006 0.00000 0.06386 0.06315 1.40325 D30 1.68398 0.00086 0.00000 0.05430 0.05514 1.73912 D31 -0.26803 0.00206 0.00000 -0.07515 -0.07607 -0.34411 D32 3.07989 -0.00036 0.00000 -0.00258 -0.00309 3.07681 D33 -1.13907 0.00229 0.00000 0.06848 0.06895 -1.07012 D34 -3.09108 0.00349 0.00000 -0.06097 -0.06226 3.12985 D35 0.25685 0.00107 0.00000 0.01159 0.01073 0.26757 D36 -1.59797 -0.00827 0.00000 -0.00557 -0.00649 -1.60446 D37 3.12331 -0.00067 0.00000 0.02118 0.02158 -3.13830 D38 0.31177 0.00487 0.00000 -0.09612 -0.09614 0.21563 D39 1.23142 -0.00931 0.00000 -0.02474 -0.02571 1.20571 D40 -0.33049 -0.00170 0.00000 0.00201 0.00236 -0.32813 D41 3.14115 0.00384 0.00000 -0.11529 -0.11536 3.02580 Item Value Threshold Converged? Maximum Force 0.024830 0.000450 NO RMS Force 0.005183 0.000300 NO Maximum Displacement 0.195378 0.001800 NO RMS Displacement 0.050758 0.001200 NO Predicted change in Energy=-2.371111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332352 -0.544252 0.125587 2 1 0 2.038084 -0.920725 -0.620452 3 6 0 0.362337 -1.420216 0.590108 4 1 0 0.335426 -2.437563 0.219005 5 1 0 -0.375369 -1.302970 1.347021 6 6 0 1.393080 0.787063 0.481499 7 1 0 0.847814 1.235711 1.276591 8 1 0 2.124774 1.438476 0.026608 9 6 0 -0.895044 0.369625 -0.898787 10 1 0 -0.319958 0.154653 -1.806994 11 6 0 -1.552471 -0.691623 -0.263159 12 1 0 -1.788172 -1.618831 -0.744388 13 1 0 -2.085647 -0.553216 0.667333 14 6 0 -0.631938 1.541863 -0.231627 15 1 0 -1.164602 1.806773 0.671183 16 1 0 -0.044455 2.347211 -0.631798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093784 0.000000 3 C 1.387092 2.126752 0.000000 4 H 2.141779 2.429924 1.083252 0.000000 5 H 2.232458 3.137167 1.063426 1.750700 0.000000 6 C 1.379406 2.132339 2.438506 3.403784 2.871372 7 H 2.174363 3.108976 2.785838 3.856678 2.818871 8 H 2.137508 2.447863 3.405266 4.273460 3.938240 9 C 2.616449 3.216476 2.646006 3.262486 2.848032 10 H 2.636942 2.850382 2.948192 3.354665 3.474988 11 C 2.914627 3.615554 2.219325 2.616284 2.086143 12 H 3.413100 3.891394 2.538704 2.471461 2.543576 13 H 3.460678 4.335736 2.598130 3.100541 1.987249 14 C 2.887545 3.653019 3.230750 4.120036 3.263592 15 H 3.472719 4.400542 3.570935 4.524260 3.278741 16 H 3.290864 3.875113 3.981462 4.874652 4.165219 6 7 8 9 10 6 C 0.000000 7 H 1.063377 0.000000 8 H 1.080111 1.798387 0.000000 9 C 2.704618 2.918891 3.334382 0.000000 10 H 2.927736 3.469995 3.314666 1.096256 0.000000 11 C 3.378950 3.441920 4.259509 1.400886 2.149116 12 H 4.172708 4.379633 5.025208 2.185286 2.535750 13 H 3.732616 3.489505 4.701597 2.172993 3.121062 14 C 2.275736 2.134975 2.770711 1.374216 2.122136 15 H 2.759987 2.177717 3.372109 2.145428 3.095849 16 H 2.395829 2.381916 2.442305 2.169247 2.502858 11 12 13 14 15 11 C 0.000000 12 H 1.070912 0.000000 13 H 1.081317 1.793595 0.000000 14 C 2.415954 3.404378 2.703840 0.000000 15 H 2.695444 3.758649 2.533354 1.081191 0.000000 16 H 3.412407 4.333903 3.777126 1.074178 1.801267 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 1.345556 -0.476117 -0.293769 2 1 0 1.833425 -0.712566 -1.243737 3 6 0 0.566228 -1.463903 0.290141 4 1 0 0.471375 -2.428775 -0.193035 5 1 0 0.058683 -1.487651 1.224330 6 6 0 1.458969 0.803818 0.207892 7 1 0 1.136513 1.116490 1.171754 8 1 0 2.018720 1.552233 -0.333582 9 6 0 -1.103896 0.404729 -0.558531 10 1 0 -0.790820 0.339098 -1.607079 11 6 0 -1.530254 -0.766453 0.081025 12 1 0 -1.858685 -1.642630 -0.439839 13 1 0 -1.794563 -0.776564 1.129493 14 6 0 -0.706257 1.503075 0.165340 15 1 0 -0.981560 1.621631 1.204150 16 1 0 -0.275169 2.387834 -0.265036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836354 3.7479234 2.3631183 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 143.6708776188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997958 -0.004146 -0.005733 -0.063478 Ang= -7.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140958643951 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0067 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 0.011603267 0.004637638 0.012961675 2 1 0.000015747 0.000338118 -0.000581599 3 6 -0.029733523 -0.008393887 -0.019219653 4 1 0.003462104 -0.001274845 -0.000288025 5 1 0.010583981 0.005217514 0.020915644 6 6 -0.004055918 -0.003431226 -0.007998056 7 1 0.003350990 -0.001789545 0.015177165 8 1 -0.000498590 0.000944827 -0.000135813 9 6 -0.007587077 -0.000637317 0.001962863 10 1 -0.007730251 0.001411442 -0.004927348 11 6 0.021385810 -0.002903417 -0.001427642 12 1 -0.001177727 -0.000719374 -0.005057034 13 1 -0.001536212 0.001837304 -0.001297159 14 6 0.004117425 0.001709790 -0.005138757 15 1 0.001599934 -0.000151953 0.000982488 16 1 -0.003799961 0.003204932 -0.005928749 ------------------------------------------------------------------- Cartesian Forces: Max 0.029733523 RMS 0.008338326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008948395 RMS 0.003070879 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18213 -0.03061 0.00629 0.00871 0.00974 Eigenvalues --- 0.01320 0.02036 0.02445 0.02576 0.02635 Eigenvalues --- 0.02764 0.02996 0.03378 0.03568 0.03687 Eigenvalues --- 0.04789 0.05634 0.05903 0.06097 0.06421 Eigenvalues --- 0.06620 0.07382 0.07692 0.08683 0.09061 Eigenvalues --- 0.09990 0.10969 0.13815 0.16110 0.17997 Eigenvalues --- 0.20894 0.21280 0.24647 0.25970 0.26190 Eigenvalues --- 0.26461 0.26865 0.27944 0.39507 0.47534 Eigenvalues --- 0.55984 0.68719 Eigenvectors required to have negative eigenvalues: A15 R2 R3 A16 R11 1 0.26358 0.25286 -0.25273 0.24450 0.24387 D11 R7 D23 D22 D36 1 -0.22732 -0.20114 0.19669 0.18652 0.18532 RFO step: Lambda0=3.185707467D-05 Lambda=-4.33632604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.04828546 RMS(Int)= 0.00191128 Iteration 2 RMS(Cart)= 0.00142619 RMS(Int)= 0.00106606 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00106605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 0.00029 0.00000 0.00050 0.00050 2.06745 R2 2.62122 0.00878 0.00000 0.02148 0.02064 2.64186 R3 2.60670 -0.00113 0.00000 -0.00642 -0.00682 2.59988 R4 4.98310 0.00254 0.00000 0.07440 0.07277 5.05587 R5 2.04705 0.00121 0.00000 0.00253 0.00253 2.04958 R6 2.00958 -0.00048 0.00000 -0.00727 -0.00800 2.00158 R7 3.94224 -0.00017 0.00000 -0.00833 -0.00637 3.93587 R8 4.80666 0.00165 0.00000 0.09387 0.09306 4.89973 R9 2.00949 0.00305 0.00000 0.02250 0.02242 2.03191 R10 2.04111 0.00029 0.00000 -0.00095 -0.00095 2.04016 R11 4.03452 0.00181 0.00000 0.06312 0.06359 4.09811 R12 4.50117 0.00813 0.00000 0.11132 0.11134 4.61251 R13 2.07162 -0.00345 0.00000 -0.02419 -0.02335 2.04827 R14 2.64729 -0.00620 0.00000 -0.00358 -0.00245 2.64484 R15 2.59689 0.00141 0.00000 -0.00514 -0.00462 2.59227 R16 2.02373 0.00194 0.00000 0.00671 0.00709 2.03082 R17 2.04339 -0.00012 0.00000 0.00221 0.00221 2.04561 R18 2.04315 -0.00001 0.00000 0.00026 0.00026 2.04341 R19 2.02990 -0.00113 0.00000 -0.00462 -0.00438 2.02552 A1 2.05135 -0.00081 0.00000 -0.01054 -0.01050 2.04085 A2 2.07119 -0.00088 0.00000 -0.00290 -0.00264 2.06855 A3 1.56644 -0.00200 0.00000 -0.03754 -0.03723 1.52920 A4 2.15781 0.00158 0.00000 0.01178 0.01115 2.16895 A5 1.54542 0.00029 0.00000 0.01348 0.01152 1.55694 A6 1.53167 0.00027 0.00000 0.00214 0.00263 1.53429 A7 2.08948 0.00009 0.00000 -0.01196 -0.01270 2.07678 A8 2.28347 -0.00554 0.00000 -0.02131 -0.02198 2.26149 A9 1.90726 0.00515 0.00000 0.02781 0.02663 1.93389 A10 1.44482 -0.00837 0.00000 -0.12762 -0.12750 1.31733 A11 1.35552 -0.00895 0.00000 -0.12250 -0.11995 1.23556 A12 2.18652 0.00094 0.00000 -0.00838 -0.00848 2.17804 A13 2.09813 0.00032 0.00000 0.01175 0.01186 2.10999 A14 1.99085 -0.00131 0.00000 -0.00438 -0.00438 1.98646 A15 1.45826 -0.00276 0.00000 -0.03190 -0.03162 1.42664 A16 1.35912 -0.00100 0.00000 -0.01143 -0.01146 1.34766 A17 2.06410 -0.00063 0.00000 -0.02425 -0.02231 2.04179 A18 2.05900 0.00094 0.00000 0.02316 0.02259 2.08159 A19 2.11272 -0.00039 0.00000 -0.00218 -0.00359 2.10913 A20 1.34233 -0.00324 0.00000 -0.05881 -0.05841 1.28391 A21 1.88327 0.00701 0.00000 0.08094 0.07919 1.96247 A22 1.21487 -0.00362 0.00000 -0.07952 -0.07861 1.13626 A23 2.15952 -0.00071 0.00000 -0.01828 -0.02153 2.13799 A24 2.12337 -0.00276 0.00000 -0.02111 -0.02053 2.10284 A25 1.97033 0.00214 0.00000 0.01804 0.01650 1.98683 A26 1.93194 0.00003 0.00000 -0.00266 -0.00256 1.92938 A27 1.35586 -0.00414 0.00000 -0.04406 -0.04406 1.31181 A28 2.11772 0.00082 0.00000 0.01167 0.01135 2.12907 A29 2.16928 0.00005 0.00000 -0.00243 -0.00219 2.16709 A30 1.97885 -0.00093 0.00000 -0.00697 -0.00695 1.97190 D1 0.01223 0.00112 0.00000 0.02219 0.02184 0.03407 D2 3.06130 -0.00333 0.00000 -0.06102 -0.06058 3.00072 D3 3.07174 -0.00054 0.00000 -0.00198 -0.00343 3.06831 D4 -0.16237 -0.00499 0.00000 -0.08519 -0.08584 -0.24822 D5 1.56487 -0.00095 0.00000 -0.01276 -0.01372 1.55115 D6 -1.66924 -0.00540 0.00000 -0.09597 -0.09614 -1.76538 D7 -2.99867 -0.00035 0.00000 -0.00585 -0.00610 -3.00476 D8 0.00181 -0.00095 0.00000 -0.01529 -0.01525 -0.01344 D9 0.22588 0.00132 0.00000 0.01890 0.01987 0.24576 D10 -3.05682 0.00073 0.00000 0.00947 0.01072 -3.04610 D11 1.74010 0.00173 0.00000 0.03565 0.03477 1.77488 D12 -1.54260 0.00113 0.00000 0.02622 0.02562 -1.51698 D13 3.05150 0.00077 0.00000 -0.01411 -0.01388 3.03762 D14 0.99986 0.00153 0.00000 -0.00448 -0.00422 0.99564 D15 -1.15987 -0.00002 0.00000 -0.01530 -0.01458 -1.17445 D16 1.61503 0.00128 0.00000 0.06597 0.06344 1.67847 D17 2.03537 0.00204 0.00000 0.06242 0.06325 2.09861 D18 -1.61167 -0.00296 0.00000 -0.01195 -0.01504 -1.62671 D19 -1.19133 -0.00220 0.00000 -0.01550 -0.01523 -1.20657 D20 -0.97935 -0.00668 0.00000 -0.08451 -0.08765 -1.06700 D21 -3.03759 -0.00133 0.00000 -0.02811 -0.02640 -3.06400 D22 -1.55905 -0.00100 0.00000 -0.00712 -0.00646 -1.56552 D23 -2.02265 -0.00030 0.00000 0.00081 0.00162 -2.02103 D24 1.71605 -0.00053 0.00000 0.00062 0.00092 1.71696 D25 1.25244 0.00016 0.00000 0.00855 0.00900 1.26145 D26 0.89006 -0.00099 0.00000 -0.02211 -0.02213 0.86793 D27 2.96901 -0.00139 0.00000 -0.02321 -0.02286 2.94615 D28 -1.41630 0.00275 0.00000 0.05444 0.05554 -1.36077 D29 1.40325 0.00242 0.00000 0.04331 0.04406 1.44731 D30 1.73912 0.00455 0.00000 0.08913 0.09167 1.83079 D31 -0.34411 -0.00214 0.00000 -0.05906 -0.05896 -0.40306 D32 3.07681 0.00364 0.00000 0.03572 0.03534 3.11214 D33 -1.07012 0.00464 0.00000 0.09595 0.09840 -0.97172 D34 3.12985 -0.00205 0.00000 -0.05224 -0.05223 3.07762 D35 0.26757 0.00373 0.00000 0.04254 0.04206 0.30964 D36 -1.60446 -0.00485 0.00000 -0.05882 -0.05911 -1.66357 D37 -3.13830 -0.00010 0.00000 -0.00748 -0.00756 3.13732 D38 0.21563 0.00034 0.00000 -0.02047 -0.02069 0.19493 D39 1.20571 -0.00523 0.00000 -0.07434 -0.07438 1.13134 D40 -0.32813 -0.00048 0.00000 -0.02299 -0.02283 -0.35096 D41 3.02580 -0.00004 0.00000 -0.03599 -0.03596 2.98984 Item Value Threshold Converged? Maximum Force 0.008948 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.212970 0.001800 NO RMS Displacement 0.048495 0.001200 NO Predicted change in Energy=-1.279169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289931 -0.546926 0.136344 2 1 0 1.967407 -0.934462 -0.630326 3 6 0 0.302583 -1.417359 0.607440 4 1 0 0.269829 -2.431640 0.224686 5 1 0 -0.373954 -1.297445 1.413545 6 6 0 1.381621 0.781218 0.483391 7 1 0 0.854823 1.239468 1.301090 8 1 0 2.113281 1.425945 0.020195 9 6 0 -0.880951 0.383632 -0.918674 10 1 0 -0.353003 0.185178 -1.844269 11 6 0 -1.456000 -0.713804 -0.267667 12 1 0 -1.713057 -1.621148 -0.782986 13 1 0 -1.972948 -0.584332 0.674555 14 6 0 -0.634898 1.552144 -0.243549 15 1 0 -1.139294 1.796519 0.681184 16 1 0 -0.079158 2.374992 -0.647229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094047 0.000000 3 C 1.398014 2.129999 0.000000 4 H 2.144891 2.419578 1.084591 0.000000 5 H 2.227787 3.129079 1.059191 1.764721 0.000000 6 C 1.375796 2.127690 2.452234 3.409613 2.875425 7 H 2.176501 3.113547 2.800866 3.870129 2.821076 8 H 2.140938 2.452749 3.421676 4.280315 3.942666 9 C 2.586838 3.151770 2.640710 3.249204 2.919300 10 H 2.675451 2.848079 3.001466 3.393558 3.579381 11 C 2.780506 3.449627 2.086485 2.484323 2.082772 12 H 3.319196 3.747087 2.457157 2.367306 2.592823 13 H 3.307182 4.165537 2.424145 2.940235 1.900374 14 C 2.873217 3.620054 3.228158 4.111971 3.306692 15 H 3.419023 4.339343 3.523274 4.480106 3.270277 16 H 3.320541 3.891168 4.012711 4.897523 4.221432 6 7 8 9 10 6 C 0.000000 7 H 1.075240 0.000000 8 H 1.079607 1.805320 0.000000 9 C 2.691299 2.944948 3.306557 0.000000 10 H 2.963475 3.530390 3.331409 1.083900 0.000000 11 C 3.294127 3.408251 4.171470 1.399592 2.123781 12 H 4.117293 4.372700 4.956888 2.174846 2.497776 13 H 3.626900 3.422730 4.600725 2.160507 3.092061 14 C 2.277963 2.168627 2.763688 1.371771 2.123762 15 H 2.724880 2.161271 3.339682 2.150008 3.097190 16 H 2.439731 2.440835 2.480510 2.163809 2.510614 11 12 13 14 15 11 C 0.000000 12 H 1.074665 0.000000 13 H 1.082488 1.807472 0.000000 14 C 2.410251 3.394584 2.682876 0.000000 15 H 2.702285 3.762107 2.522593 1.081326 0.000000 16 H 3.403002 4.319397 3.753818 1.071860 1.795327 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 1.337856 -0.364092 -0.311078 2 1 0 1.786950 -0.562553 -1.288762 3 6 0 0.648669 -1.418676 0.294987 4 1 0 0.615900 -2.381000 -0.204211 5 1 0 0.243069 -1.487203 1.271040 6 6 0 1.379581 0.919398 0.182609 7 1 0 1.080460 1.205016 1.175126 8 1 0 1.855318 1.712403 -0.374499 9 6 0 -1.143228 0.329385 -0.545688 10 1 0 -0.905742 0.310468 -1.603082 11 6 0 -1.361750 -0.904198 0.078312 12 1 0 -1.659330 -1.781828 -0.465855 13 1 0 -1.575876 -0.953132 1.138282 14 6 0 -0.836782 1.445506 0.190600 15 1 0 -1.057513 1.513234 1.246989 16 1 0 -0.529317 2.380655 -0.233480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467822 3.9057788 2.4230722 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 144.2750442028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 -0.003251 -0.008896 -0.043023 Ang= -5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129876676569 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021758647 0.017846189 0.012357585 2 1 0.000135557 0.000158717 -0.000412550 3 6 -0.046327560 -0.003907855 -0.028612121 4 1 0.004641663 -0.002026441 0.001804609 5 1 0.011474765 0.002738596 0.024772835 6 6 0.001937287 -0.014365932 -0.001522011 7 1 0.004359521 -0.003290885 0.008121078 8 1 -0.000484322 0.000273457 -0.000093757 9 6 -0.000176142 0.022851934 0.001755391 10 1 -0.003548886 0.002338972 -0.009736665 11 6 0.023057848 -0.023323616 0.014268026 12 1 -0.003037490 -0.000109937 -0.004014240 13 1 -0.005999755 0.001469727 -0.001855552 14 6 -0.007070923 -0.003209889 -0.011927018 15 1 0.001195540 -0.000881669 0.000665608 16 1 -0.001915750 0.003438631 -0.005571221 ------------------------------------------------------------------- Cartesian Forces: Max 0.046327560 RMS 0.012291136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018810355 RMS 0.004508900 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18855 -0.01041 0.00653 0.00870 0.00975 Eigenvalues --- 0.01381 0.02055 0.02499 0.02556 0.02694 Eigenvalues --- 0.02795 0.03021 0.03452 0.03596 0.03786 Eigenvalues --- 0.04722 0.05397 0.05677 0.05876 0.06347 Eigenvalues --- 0.06573 0.07307 0.07691 0.08563 0.08948 Eigenvalues --- 0.09817 0.10828 0.13587 0.16003 0.17892 Eigenvalues --- 0.20832 0.21229 0.24610 0.25985 0.26186 Eigenvalues --- 0.26448 0.26848 0.27924 0.39452 0.48521 Eigenvalues --- 0.55661 0.68769 Eigenvectors required to have negative eigenvalues: R11 R2 R3 A15 A16 1 0.27184 0.25687 -0.24910 0.23164 0.22268 D41 R7 D11 D23 R15 1 -0.20257 -0.19744 -0.19354 0.19012 -0.17802 RFO step: Lambda0=3.507342748D-03 Lambda=-3.13741437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04023863 RMS(Int)= 0.00227539 Iteration 2 RMS(Cart)= 0.00182067 RMS(Int)= 0.00100076 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00100074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06745 0.00032 0.00000 0.00041 0.00041 2.06786 R2 2.64186 0.01881 0.00000 -0.01264 -0.01417 2.62769 R3 2.59988 -0.01221 0.00000 0.01992 0.02020 2.62008 R4 5.05587 0.00273 0.00000 0.06112 0.06085 5.11671 R5 2.04958 0.00112 0.00000 -0.00247 -0.00247 2.04711 R6 2.00158 0.00489 0.00000 0.00625 0.00565 2.00723 R7 3.93587 -0.00478 0.00000 -0.01896 -0.01893 3.91694 R8 4.89973 0.00082 0.00000 0.07957 0.07896 4.97868 R9 2.03191 -0.00036 0.00000 -0.01011 -0.00994 2.02197 R10 2.04016 -0.00012 0.00000 0.00118 0.00118 2.04134 R11 4.09811 0.00512 0.00000 0.03682 0.03817 4.13628 R12 4.61251 0.00891 0.00000 0.15645 0.15587 4.76839 R13 2.04827 0.00301 0.00000 0.00246 0.00286 2.05113 R14 2.64484 0.01618 0.00000 0.02721 0.02847 2.67332 R15 2.59227 -0.00865 0.00000 -0.00377 -0.00382 2.58845 R16 2.03082 0.00132 0.00000 0.01020 0.01084 2.04166 R17 2.04561 0.00143 0.00000 0.00540 0.00540 2.05101 R18 2.04341 -0.00019 0.00000 0.00255 0.00255 2.04596 R19 2.02552 0.00002 0.00000 -0.00843 -0.00829 2.01723 A1 2.04085 0.00011 0.00000 -0.00228 -0.00192 2.03893 A2 2.06855 -0.00092 0.00000 -0.00875 -0.00864 2.05991 A3 1.52920 -0.00188 0.00000 -0.03202 -0.03172 1.49748 A4 2.16895 0.00073 0.00000 0.00821 0.00724 2.17620 A5 1.55694 0.00043 0.00000 0.00625 0.00387 1.56081 A6 1.53429 0.00054 0.00000 -0.00245 -0.00115 1.53315 A7 2.07678 -0.00020 0.00000 0.02764 0.02618 2.10296 A8 2.26149 -0.00455 0.00000 -0.08074 -0.08206 2.17943 A9 1.93389 0.00361 0.00000 0.03904 0.03692 1.97081 A10 1.31733 -0.00988 0.00000 -0.08752 -0.09047 1.22686 A11 1.23556 -0.00972 0.00000 -0.08148 -0.08300 1.15256 A12 2.17804 0.00027 0.00000 0.01796 0.01713 2.19517 A13 2.10999 0.00022 0.00000 -0.01230 -0.01264 2.09735 A14 1.98646 -0.00036 0.00000 -0.01294 -0.01325 1.97322 A15 1.42664 0.00125 0.00000 -0.08767 -0.08684 1.33980 A16 1.34766 0.00233 0.00000 -0.07101 -0.06939 1.27827 A17 2.04179 0.00061 0.00000 0.01982 0.02031 2.06210 A18 2.08159 0.00027 0.00000 -0.01661 -0.01706 2.06453 A19 2.10913 -0.00104 0.00000 -0.00417 -0.00424 2.10489 A20 1.28391 -0.00288 0.00000 -0.06564 -0.06594 1.21797 A21 1.96247 0.00529 0.00000 0.02960 0.02737 1.98984 A22 1.13626 -0.00075 0.00000 -0.01008 -0.00895 1.12731 A23 2.13799 -0.00144 0.00000 -0.01022 -0.01220 2.12579 A24 2.10284 -0.00243 0.00000 -0.03094 -0.03210 2.07074 A25 1.98683 0.00076 0.00000 0.00741 0.00507 1.99190 A26 1.92938 -0.00296 0.00000 0.02541 0.02501 1.95439 A27 1.31181 -0.00170 0.00000 -0.07392 -0.07401 1.23780 A28 2.12907 0.00040 0.00000 0.00431 0.00461 2.13368 A29 2.16709 0.00044 0.00000 -0.01144 -0.01250 2.15459 A30 1.97190 -0.00043 0.00000 0.00167 0.00184 1.97374 D1 0.03407 0.00235 0.00000 0.04224 0.04199 0.07606 D2 3.00072 -0.00625 0.00000 -0.06344 -0.06258 2.93814 D3 3.06831 0.00137 0.00000 0.01047 0.00938 3.07769 D4 -0.24822 -0.00723 0.00000 -0.09521 -0.09519 -0.34341 D5 1.55115 0.00045 0.00000 0.00958 0.00846 1.55961 D6 -1.76538 -0.00815 0.00000 -0.09609 -0.09611 -1.86149 D7 -3.00476 -0.00184 0.00000 0.04723 0.04743 -2.95733 D8 -0.01344 -0.00076 0.00000 -0.01639 -0.01627 -0.02971 D9 0.24576 -0.00091 0.00000 0.07907 0.08000 0.32576 D10 -3.04610 0.00017 0.00000 0.01545 0.01630 -3.02980 D11 1.77488 -0.00006 0.00000 0.08444 0.08345 1.85833 D12 -1.51698 0.00102 0.00000 0.02082 0.01975 -1.49724 D13 3.03762 -0.00022 0.00000 0.00988 0.00957 3.04719 D14 0.99564 -0.00037 0.00000 0.01132 0.01041 1.00604 D15 -1.17445 -0.00106 0.00000 0.00333 0.00331 -1.17114 D16 1.67847 0.00510 0.00000 0.06583 0.06270 1.74117 D17 2.09861 0.00626 0.00000 0.06517 0.06382 2.16243 D18 -1.62671 -0.00318 0.00000 -0.03278 -0.03478 -1.66149 D19 -1.20657 -0.00202 0.00000 -0.03344 -0.03366 -1.24022 D20 -1.06700 -0.00680 0.00000 -0.07080 -0.07110 -1.13811 D21 -3.06400 -0.00217 0.00000 -0.02388 -0.02326 -3.08726 D22 -1.56552 0.00036 0.00000 -0.04976 -0.04967 -1.61518 D23 -2.02103 0.00132 0.00000 -0.03949 -0.04005 -2.06108 D24 1.71696 -0.00069 0.00000 0.01007 0.01031 1.72728 D25 1.26145 0.00027 0.00000 0.02034 0.01993 1.28138 D26 0.86793 -0.00176 0.00000 0.01794 0.01812 0.88605 D27 2.94615 -0.00153 0.00000 -0.00065 -0.00080 2.94535 D28 -1.36077 0.00436 0.00000 0.02590 0.02463 -1.33613 D29 1.44731 0.00368 0.00000 0.02220 0.02077 1.46808 D30 1.83079 0.00445 0.00000 0.06300 0.06353 1.89431 D31 -0.40306 -0.00441 0.00000 -0.05032 -0.05034 -0.45340 D32 3.11214 0.00553 0.00000 0.05766 0.05671 -3.11433 D33 -0.97172 0.00487 0.00000 0.06917 0.06991 -0.90181 D34 3.07762 -0.00399 0.00000 -0.04415 -0.04396 3.03366 D35 0.30964 0.00595 0.00000 0.06383 0.06310 0.37273 D36 -1.66357 -0.00297 0.00000 -0.09163 -0.09225 -1.75582 D37 3.13732 0.00074 0.00000 -0.01779 -0.01788 3.11944 D38 0.19493 -0.00192 0.00000 0.01758 0.01784 0.21277 D39 1.13134 -0.00334 0.00000 -0.09094 -0.09151 1.03983 D40 -0.35096 0.00037 0.00000 -0.01710 -0.01714 -0.36810 D41 2.98984 -0.00229 0.00000 0.01827 0.01858 3.00842 Item Value Threshold Converged? Maximum Force 0.018810 0.000450 NO RMS Force 0.004509 0.000300 NO Maximum Displacement 0.140903 0.001800 NO RMS Displacement 0.040734 0.001200 NO Predicted change in Energy=-1.114830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248978 -0.545331 0.144812 2 1 0 1.924609 -0.907819 -0.635920 3 6 0 0.266039 -1.426104 0.582534 4 1 0 0.232995 -2.442508 0.209258 5 1 0 -0.338955 -1.281789 1.443571 6 6 0 1.330049 0.790315 0.507877 7 1 0 0.851366 1.238908 1.353150 8 1 0 2.062641 1.435227 0.044953 9 6 0 -0.863218 0.378378 -0.933979 10 1 0 -0.372301 0.211312 -1.887504 11 6 0 -1.398431 -0.740599 -0.253763 12 1 0 -1.708234 -1.631959 -0.779850 13 1 0 -1.913586 -0.579564 0.687865 14 6 0 -0.595726 1.541047 -0.261033 15 1 0 -1.064731 1.782342 0.684482 16 1 0 -0.085284 2.370124 -0.698724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094266 0.000000 3 C 1.390514 2.122287 0.000000 4 H 2.153056 2.435396 1.083284 0.000000 5 H 2.179605 3.096427 1.062182 1.788274 0.000000 6 C 1.386485 2.132003 2.459716 3.426930 2.820411 7 H 2.191275 3.117160 2.835268 3.904318 2.789078 8 H 2.143509 2.443871 3.421109 4.290853 3.886641 9 C 2.545270 3.084659 2.613654 3.235131 2.946821 10 H 2.707649 2.845121 3.031451 3.435921 3.650551 11 C 2.684356 3.349120 1.984886 2.402589 2.072756 12 H 3.283422 3.707107 2.407534 2.324585 2.634605 13 H 3.209032 4.073316 2.340618 2.882262 1.882465 14 C 2.814359 3.534059 3.202847 4.095933 3.307569 15 H 3.326042 4.232799 3.474978 4.445142 3.239116 16 H 3.315372 3.845585 4.021989 4.907867 4.241492 6 7 8 9 10 6 C 0.000000 7 H 1.069980 0.000000 8 H 1.080232 1.793629 0.000000 9 C 2.656889 2.985175 3.261270 0.000000 10 H 2.995178 3.613191 3.340853 1.085412 0.000000 11 C 3.220000 3.400325 4.099081 1.414658 2.151322 12 H 4.093509 4.398081 4.930256 2.186153 2.531652 13 H 3.525639 3.375560 4.503676 2.156689 3.103799 14 C 2.205318 2.188824 2.678010 1.369748 2.112705 15 H 2.598130 2.100920 3.210910 2.152009 3.092363 16 H 2.440256 2.523321 2.457777 2.151181 2.481139 11 12 13 14 15 11 C 0.000000 12 H 1.080401 0.000000 13 H 1.085348 1.817661 0.000000 14 C 2.418739 3.402178 2.670984 0.000000 15 H 2.712360 3.770387 2.509814 1.082677 0.000000 16 H 3.405723 4.319401 3.737109 1.067471 1.793897 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 -0.121386 -1.338892 -0.327813 2 1 0 -0.214277 -1.774714 -1.327238 3 6 0 -1.289003 -0.867585 0.262159 4 1 0 -2.245449 -1.000987 -0.228676 5 1 0 -1.383145 -0.585532 1.281872 6 6 0 1.152922 -1.152874 0.185878 7 1 0 1.387893 -0.890438 1.196211 8 1 0 2.017975 -1.459944 -0.383588 9 6 0 0.118392 1.186872 -0.531336 10 1 0 0.158205 1.032216 -1.604935 11 6 0 -1.140744 1.105774 0.108397 12 1 0 -2.061497 1.308460 -0.419239 13 1 0 -1.193558 1.284458 1.177632 14 6 0 1.276027 1.049005 0.187749 15 1 0 1.313813 1.208267 1.257981 16 1 0 2.242795 0.984418 -0.260225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4226975 4.1033809 2.4926780 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 144.9914919457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.768912 -0.007236 -0.007028 0.639275 Ang= -79.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121103620844 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0057 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 0.037034719 0.034242342 0.009188095 2 1 0.000584868 0.000834995 -0.000639869 3 6 -0.059007089 -0.003862129 -0.022158341 4 1 0.005754366 -0.002543800 0.002418190 5 1 0.010220713 -0.002298533 0.025186558 6 6 0.008142532 -0.026904902 -0.004843165 7 1 0.001625507 -0.003570029 0.008733966 8 1 -0.000022985 -0.000025076 -0.000359502 9 6 -0.004473866 0.019606160 0.000926636 10 1 -0.004978273 -0.000170197 -0.007671780 11 6 0.026718961 -0.019283312 0.010815244 12 1 -0.002326743 0.002085058 -0.002676755 13 1 -0.007502315 0.000761231 -0.002531907 14 6 -0.012312089 -0.003782640 -0.010853598 15 1 0.000505929 -0.000744502 0.000022083 16 1 0.000035765 0.005655334 -0.005555855 ------------------------------------------------------------------- Cartesian Forces: Max 0.059007089 RMS 0.014742170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032358635 RMS 0.005850713 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17799 -0.00667 0.00673 0.00939 0.01098 Eigenvalues --- 0.01759 0.02027 0.02491 0.02507 0.02652 Eigenvalues --- 0.02971 0.03156 0.03428 0.03547 0.04014 Eigenvalues --- 0.04948 0.05279 0.05655 0.05772 0.06258 Eigenvalues --- 0.06462 0.07117 0.07657 0.08432 0.08811 Eigenvalues --- 0.09760 0.10512 0.13346 0.15885 0.17718 Eigenvalues --- 0.20719 0.21227 0.24589 0.26046 0.26194 Eigenvalues --- 0.26434 0.26834 0.27899 0.40143 0.48429 Eigenvalues --- 0.55164 0.68736 Eigenvectors required to have negative eigenvalues: R11 R2 R3 R7 D41 1 0.29498 0.23630 -0.23220 -0.20875 -0.19448 D17 A10 R14 A11 R15 1 0.18982 -0.18883 0.18052 -0.17857 -0.17702 RFO step: Lambda0=9.772656667D-03 Lambda=-2.14692343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04027399 RMS(Int)= 0.00197457 Iteration 2 RMS(Cart)= 0.00157484 RMS(Int)= 0.00098790 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00098789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06786 0.00054 0.00000 -0.00237 -0.00237 2.06550 R2 2.62769 0.03236 0.00000 0.01704 0.01694 2.64463 R3 2.62008 -0.02425 0.00000 -0.01624 -0.01753 2.60255 R4 5.11671 0.00401 0.00000 0.07357 0.07403 5.19074 R5 2.04711 0.00138 0.00000 0.00440 0.00440 2.05151 R6 2.00723 0.00659 0.00000 0.01069 0.01099 2.01822 R7 3.91694 -0.00315 0.00000 0.11444 0.11426 4.03121 R8 4.97868 0.00027 0.00000 0.11603 0.11609 5.09478 R9 2.02197 0.00339 0.00000 -0.00681 -0.00756 2.01441 R10 2.04134 0.00012 0.00000 0.00044 0.00044 2.04178 R11 4.13628 0.00823 0.00000 -0.04260 -0.04038 4.09590 R12 4.76839 0.00910 0.00000 0.10702 0.10443 4.87281 R13 2.05113 0.00285 0.00000 -0.01044 -0.01025 2.04088 R14 2.67332 0.01157 0.00000 -0.04072 -0.04063 2.63268 R15 2.58845 -0.00803 0.00000 0.06056 0.06168 2.65013 R16 2.04166 -0.00066 0.00000 -0.00319 -0.00337 2.03829 R17 2.05101 0.00148 0.00000 0.00649 0.00649 2.05750 R18 2.04596 -0.00037 0.00000 0.00102 0.00102 2.04698 R19 2.01723 0.00244 0.00000 0.01916 0.02052 2.03775 A1 2.03893 0.00215 0.00000 0.00722 0.00711 2.04604 A2 2.05991 -0.00051 0.00000 0.01078 0.01089 2.07080 A3 1.49748 -0.00035 0.00000 -0.02300 -0.02228 1.47520 A4 2.17620 -0.00189 0.00000 -0.02322 -0.02417 2.15203 A5 1.56081 -0.00352 0.00000 -0.02027 -0.02006 1.54075 A6 1.53315 0.00206 0.00000 0.00485 0.00352 1.53666 A7 2.10296 -0.00266 0.00000 -0.01180 -0.01326 2.08970 A8 2.17943 -0.00059 0.00000 -0.01188 -0.01324 2.16619 A9 1.97081 0.00124 0.00000 0.00083 -0.00088 1.96993 A10 1.22686 -0.01125 0.00000 -0.07276 -0.07255 1.15430 A11 1.15256 -0.01041 0.00000 -0.06147 -0.06166 1.09090 A12 2.19517 -0.00166 0.00000 -0.04183 -0.04362 2.15155 A13 2.09735 0.00062 0.00000 0.00686 0.00576 2.10311 A14 1.97322 0.00132 0.00000 0.01828 0.01700 1.99022 A15 1.33980 0.00465 0.00000 -0.08918 -0.09250 1.24731 A16 1.27827 0.00487 0.00000 -0.07641 -0.07781 1.20046 A17 2.06210 -0.00064 0.00000 -0.00700 -0.00759 2.05451 A18 2.06453 0.00179 0.00000 0.02731 0.02676 2.09130 A19 2.10489 -0.00146 0.00000 -0.02592 -0.02491 2.07998 A20 1.21797 -0.00032 0.00000 -0.04202 -0.04259 1.17538 A21 1.98984 0.00728 0.00000 0.01990 0.01996 2.00980 A22 1.12731 -0.00078 0.00000 0.02344 0.02372 1.15103 A23 2.12579 -0.00323 0.00000 -0.01897 -0.01937 2.10642 A24 2.07074 -0.00144 0.00000 -0.00314 -0.00375 2.06699 A25 1.99190 -0.00012 0.00000 0.00011 -0.00026 1.99163 A26 1.95439 -0.00531 0.00000 0.03180 0.02941 1.98380 A27 1.23780 0.00146 0.00000 -0.04976 -0.04905 1.18875 A28 2.13368 -0.00049 0.00000 -0.03235 -0.03231 2.10138 A29 2.15459 0.00202 0.00000 0.02408 0.02077 2.17536 A30 1.97374 -0.00072 0.00000 -0.01010 -0.01116 1.96258 D1 0.07606 0.00301 0.00000 0.04371 0.04332 0.11938 D2 2.93814 -0.00597 0.00000 -0.06063 -0.06056 2.87759 D3 3.07769 0.00086 0.00000 0.00014 -0.00052 3.07717 D4 -0.34341 -0.00812 0.00000 -0.10420 -0.10439 -0.44780 D5 1.55961 0.00072 0.00000 0.00722 0.00740 1.56701 D6 -1.86149 -0.00827 0.00000 -0.09713 -0.09648 -1.95797 D7 -2.95733 -0.00259 0.00000 0.06731 0.06629 -2.89105 D8 -0.02971 -0.00069 0.00000 -0.03140 -0.03132 -0.06103 D9 0.32576 -0.00061 0.00000 0.11167 0.11104 0.43680 D10 -3.02980 0.00129 0.00000 0.01295 0.01343 -3.01637 D11 1.85833 -0.00335 0.00000 0.09184 0.09084 1.94917 D12 -1.49724 -0.00146 0.00000 -0.00687 -0.00676 -1.50400 D13 3.04719 -0.00008 0.00000 0.03425 0.03459 3.08177 D14 1.00604 -0.00257 0.00000 0.02412 0.02384 1.02989 D15 -1.17114 -0.00078 0.00000 0.04649 0.04709 -1.12405 D16 1.74117 0.00475 0.00000 0.04500 0.04439 1.78556 D17 2.16243 0.00622 0.00000 0.04595 0.04642 2.20885 D18 -1.66149 -0.00417 0.00000 -0.05408 -0.05482 -1.71631 D19 -1.24022 -0.00270 0.00000 -0.05312 -0.05279 -1.29302 D20 -1.13811 -0.00604 0.00000 0.00804 0.00790 -1.13020 D21 -3.08726 -0.00173 0.00000 0.01147 0.01112 -3.07613 D22 -1.61518 0.00068 0.00000 -0.09915 -0.09743 -1.71262 D23 -2.06108 0.00158 0.00000 -0.10121 -0.10106 -2.16214 D24 1.72728 -0.00105 0.00000 -0.00588 -0.00490 1.72238 D25 1.28138 -0.00016 0.00000 -0.00794 -0.00853 1.27285 D26 0.88605 -0.00143 0.00000 0.08154 0.08189 0.96794 D27 2.94535 -0.00063 0.00000 0.02695 0.02611 2.97146 D28 -1.33613 0.00257 0.00000 -0.02573 -0.02461 -1.36074 D29 1.46808 0.00130 0.00000 -0.04857 -0.04745 1.42064 D30 1.89431 0.00498 0.00000 0.04516 0.04487 1.93918 D31 -0.45340 -0.00461 0.00000 0.02833 0.02850 -0.42491 D32 -3.11433 0.00680 0.00000 0.08050 0.08040 -3.03393 D33 -0.90181 0.00563 0.00000 0.05778 0.05721 -0.84460 D34 3.03366 -0.00396 0.00000 0.04095 0.04083 3.07449 D35 0.37273 0.00745 0.00000 0.09312 0.09274 0.46547 D36 -1.75582 0.00038 0.00000 -0.06320 -0.06401 -1.81983 D37 3.11944 0.00178 0.00000 -0.01079 -0.01036 3.10908 D38 0.21277 -0.00256 0.00000 0.09116 0.09274 0.30551 D39 1.03983 -0.00074 0.00000 -0.08249 -0.08352 0.95631 D40 -0.36810 0.00066 0.00000 -0.03008 -0.02986 -0.39796 D41 3.00842 -0.00368 0.00000 0.07187 0.07324 3.08166 Item Value Threshold Converged? Maximum Force 0.032359 0.000450 NO RMS Force 0.005851 0.000300 NO Maximum Displacement 0.144254 0.001800 NO RMS Displacement 0.040655 0.001200 NO Predicted change in Energy=-6.047167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240862 -0.529411 0.146822 2 1 0 1.908254 -0.882612 -0.643442 3 6 0 0.247982 -1.411414 0.588177 4 1 0 0.237450 -2.434889 0.226325 5 1 0 -0.306805 -1.285006 1.491975 6 6 0 1.281449 0.801232 0.499597 7 1 0 0.839110 1.183757 1.390845 8 1 0 1.998947 1.467870 0.043317 9 6 0 -0.860088 0.356168 -0.961249 10 1 0 -0.417828 0.168399 -1.928473 11 6 0 -1.382259 -0.731913 -0.265331 12 1 0 -1.703712 -1.617932 -0.789788 13 1 0 -1.920829 -0.543989 0.662069 14 6 0 -0.527667 1.522400 -0.256912 15 1 0 -0.988395 1.734866 0.700138 16 1 0 -0.070259 2.394454 -0.696341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093014 0.000000 3 C 1.399476 2.133780 0.000000 4 H 2.154995 2.440829 1.085610 0.000000 5 H 2.185323 3.102968 1.067998 1.794524 0.000000 6 C 1.377211 2.129496 2.443707 3.411319 2.803525 7 H 2.154981 3.090513 2.780040 3.848728 2.723626 8 H 2.138817 2.450434 3.413653 4.285779 3.872135 9 C 2.534968 3.049474 2.598631 3.225666 3.002978 10 H 2.746823 2.857723 3.045100 3.442333 3.718088 11 C 2.663013 3.315592 1.961602 2.401106 2.133222 12 H 3.276069 3.688957 2.398029 2.338378 2.696040 13 H 3.203433 4.059667 2.337012 2.902334 1.960337 14 C 2.738727 3.444880 3.150091 4.059441 3.314953 15 H 3.225321 4.128798 3.382342 4.371962 3.195496 16 H 3.313450 3.828377 4.029379 4.926313 4.287552 6 7 8 9 10 6 C 0.000000 7 H 1.065979 0.000000 8 H 1.080464 1.800493 0.000000 9 C 2.630273 3.017370 3.227866 0.000000 10 H 3.030436 3.691709 3.378961 1.079989 0.000000 11 C 3.167173 3.368559 4.045598 1.393156 2.122906 12 H 4.052907 4.366986 4.891413 2.153641 2.478120 13 H 3.477154 3.336688 4.449166 2.137899 3.078542 14 C 2.089327 2.167455 2.544973 1.402388 2.153950 15 H 2.462535 2.029919 3.070328 2.162748 3.112710 16 H 2.407434 2.578582 2.384799 2.201958 2.567932 11 12 13 14 15 11 C 0.000000 12 H 1.078618 0.000000 13 H 1.088781 1.818896 0.000000 14 C 2.410877 3.395398 2.656199 0.000000 15 H 2.678107 3.738022 2.462532 1.083216 0.000000 16 H 3.417789 4.333144 3.728852 1.078331 1.796715 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 0.061290 -1.322846 -0.350925 2 1 0 0.028224 -1.727308 -1.365812 3 6 0 -1.161644 -1.015025 0.255880 4 1 0 -2.090377 -1.284296 -0.237575 5 1 0 -1.283538 -0.838617 1.302131 6 6 0 1.279802 -0.951225 0.172369 7 1 0 1.437386 -0.760581 1.209255 8 1 0 2.189202 -1.110511 -0.388898 9 6 0 -0.057283 1.203231 -0.526813 10 1 0 -0.039796 1.119707 -1.603425 11 6 0 -1.260528 0.939641 0.124037 12 1 0 -2.201034 1.046275 -0.393161 13 1 0 -1.319835 1.118530 1.196383 14 6 0 1.141424 1.133361 0.197695 15 1 0 1.138134 1.246081 1.275026 16 1 0 2.123262 1.267898 -0.227383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4416559 4.2323800 2.5556996 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 145.5551430856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997892 -0.009210 -0.000953 -0.064227 Ang= -7.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118605366388 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 0.024940843 0.003022703 0.007932748 2 1 0.000131304 0.000212866 -0.000746739 3 6 -0.036965639 -0.000698909 -0.018770210 4 1 0.003995668 -0.000984480 0.001976390 5 1 0.008518986 -0.001194635 0.017576200 6 6 0.003694906 -0.005704575 -0.003232597 7 1 0.002151929 0.000224484 0.012706820 8 1 0.001237245 0.000400286 0.000109874 9 6 0.002058058 0.044173270 0.005459721 10 1 -0.002694956 0.003855470 -0.008524676 11 6 0.012457237 -0.022293941 0.015258895 12 1 -0.002464534 -0.001443254 -0.001724339 13 1 -0.005280323 -0.001330935 -0.001931821 14 6 -0.007839004 -0.017111294 -0.020401728 15 1 -0.001231845 0.000181914 -0.000627978 16 1 -0.002709875 -0.001308971 -0.005060560 ------------------------------------------------------------------- Cartesian Forces: Max 0.044173270 RMS 0.011953916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025296846 RMS 0.005005278 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17431 -0.00835 0.00665 0.00966 0.01073 Eigenvalues --- 0.01801 0.02152 0.02469 0.02477 0.02644 Eigenvalues --- 0.02971 0.03162 0.03438 0.03475 0.04495 Eigenvalues --- 0.05000 0.05503 0.05670 0.05986 0.06314 Eigenvalues --- 0.06364 0.07028 0.07680 0.08232 0.08595 Eigenvalues --- 0.09527 0.10266 0.13207 0.15781 0.17555 Eigenvalues --- 0.20669 0.21193 0.24639 0.26035 0.26198 Eigenvalues --- 0.26475 0.26824 0.27874 0.40828 0.49747 Eigenvalues --- 0.54800 0.68745 Eigenvectors required to have negative eigenvalues: R11 R3 R2 R7 D17 1 0.28189 -0.24422 0.24146 -0.19926 0.19893 A10 D41 A11 D16 A15 1 -0.19427 -0.19350 -0.18226 0.17870 0.17410 RFO step: Lambda0=4.597334395D-03 Lambda=-2.19692791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04282831 RMS(Int)= 0.00275120 Iteration 2 RMS(Cart)= 0.00237691 RMS(Int)= 0.00125471 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00125470 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06550 0.00055 0.00000 -0.00331 -0.00331 2.06219 R2 2.64463 0.01773 0.00000 -0.00876 -0.00853 2.63610 R3 2.60255 -0.00270 0.00000 0.04542 0.04707 2.64962 R4 5.19074 0.00548 0.00000 0.07965 0.07780 5.26855 R5 2.05151 0.00023 0.00000 0.00029 0.00029 2.05179 R6 2.01822 0.00721 0.00000 0.01217 0.01184 2.03006 R7 4.03121 -0.00182 0.00000 0.04489 0.04478 4.07599 R8 5.09478 0.00073 0.00000 0.06616 0.06671 5.16149 R9 2.01441 0.00377 0.00000 0.01901 0.01917 2.03358 R10 2.04178 0.00102 0.00000 0.00702 0.00702 2.04880 R11 4.09590 0.00878 0.00000 0.03758 0.03899 4.13489 R12 4.87281 0.00681 0.00000 0.16126 0.16121 5.03402 R13 2.04088 0.00441 0.00000 -0.01439 -0.01371 2.02717 R14 2.63268 0.02396 0.00000 0.01939 0.01929 2.65197 R15 2.65013 -0.02530 0.00000 -0.03824 -0.03928 2.61085 R16 2.03829 0.00162 0.00000 0.01362 0.01322 2.05151 R17 2.05750 0.00074 0.00000 -0.00001 -0.00001 2.05749 R18 2.04698 0.00000 0.00000 0.00465 0.00465 2.05164 R19 2.03775 -0.00293 0.00000 -0.01669 -0.01696 2.02079 A1 2.04604 0.00114 0.00000 0.01275 0.01210 2.05815 A2 2.07080 -0.00039 0.00000 -0.01061 -0.01143 2.05936 A3 1.47520 0.00072 0.00000 -0.00133 -0.00127 1.47393 A4 2.15203 -0.00125 0.00000 -0.01207 -0.01236 2.13966 A5 1.54075 0.00044 0.00000 -0.02854 -0.02972 1.51103 A6 1.53666 -0.00375 0.00000 -0.02374 -0.02299 1.51367 A7 2.08970 -0.00166 0.00000 0.00842 0.00690 2.09660 A8 2.16619 -0.00127 0.00000 -0.05226 -0.05417 2.11202 A9 1.96993 0.00079 0.00000 0.01214 0.01070 1.98062 A10 1.15430 -0.00555 0.00000 -0.03466 -0.03575 1.11855 A11 1.09090 -0.00562 0.00000 -0.03473 -0.03532 1.05558 A12 2.15155 0.00195 0.00000 0.05007 0.04783 2.19937 A13 2.10311 -0.00044 0.00000 -0.03438 -0.03497 2.06814 A14 1.99022 -0.00097 0.00000 -0.03872 -0.03915 1.95107 A15 1.24731 0.00106 0.00000 -0.10084 -0.09729 1.15001 A16 1.20046 0.00094 0.00000 -0.08692 -0.08148 1.11898 A17 2.05451 -0.00051 0.00000 0.02012 0.02004 2.07454 A18 2.09130 -0.00186 0.00000 -0.05224 -0.05054 2.04076 A19 2.07998 0.00198 0.00000 0.02605 0.02425 2.10423 A20 1.17538 0.00070 0.00000 -0.02219 -0.02251 1.15287 A21 2.00980 0.00223 0.00000 -0.00830 -0.00945 2.00035 A22 1.15103 0.00090 0.00000 0.03343 0.03362 1.18465 A23 2.10642 -0.00046 0.00000 -0.00783 -0.00767 2.09875 A24 2.06699 -0.00054 0.00000 0.00223 0.00258 2.06958 A25 1.99163 -0.00153 0.00000 -0.00922 -0.00990 1.98174 A26 1.98380 0.00146 0.00000 0.06236 0.06148 2.04528 A27 1.18875 -0.00098 0.00000 -0.04270 -0.04309 1.14566 A28 2.10138 0.00056 0.00000 0.00250 0.00176 2.10314 A29 2.17536 -0.00170 0.00000 -0.04433 -0.04862 2.12674 A30 1.96258 0.00105 0.00000 0.00642 0.00378 1.96636 D1 0.11938 0.00194 0.00000 0.04765 0.04807 0.16745 D2 2.87759 -0.00476 0.00000 -0.05115 -0.05002 2.82757 D3 3.07717 -0.00123 0.00000 -0.01640 -0.01631 3.06086 D4 -0.44780 -0.00793 0.00000 -0.11520 -0.11441 -0.56221 D5 1.56701 0.00288 0.00000 0.03005 0.02940 1.59641 D6 -1.95797 -0.00382 0.00000 -0.06875 -0.06869 -2.02666 D7 -2.89105 -0.00318 0.00000 0.06001 0.06130 -2.82975 D8 -0.06103 -0.00118 0.00000 -0.03838 -0.03803 -0.09906 D9 0.43680 -0.00011 0.00000 0.12261 0.12339 0.56019 D10 -3.01637 0.00188 0.00000 0.02421 0.02406 -2.99231 D11 1.94917 -0.00197 0.00000 0.07361 0.07403 2.02321 D12 -1.50400 0.00003 0.00000 -0.02479 -0.02529 -1.52929 D13 3.08177 -0.00023 0.00000 0.02673 0.02613 3.10790 D14 1.02989 -0.00127 0.00000 0.01022 0.00981 1.03970 D15 -1.12405 -0.00020 0.00000 0.01920 0.01782 -1.10623 D16 1.78556 0.00386 0.00000 0.05661 0.05591 1.84147 D17 2.20885 0.00516 0.00000 0.05919 0.05888 2.26773 D18 -1.71631 -0.00288 0.00000 -0.03579 -0.03574 -1.75205 D19 -1.29302 -0.00158 0.00000 -0.03320 -0.03277 -1.32579 D20 -1.13020 -0.00426 0.00000 0.00070 0.00210 -1.12811 D21 -3.07613 -0.00328 0.00000 -0.01530 -0.01445 -3.09058 D22 -1.71262 0.00219 0.00000 -0.06701 -0.06833 -1.78095 D23 -2.16214 0.00377 0.00000 -0.05739 -0.05873 -2.22088 D24 1.72238 0.00027 0.00000 0.02619 0.02596 1.74834 D25 1.27285 0.00185 0.00000 0.03581 0.03556 1.30841 D26 0.96794 -0.00085 0.00000 0.04125 0.04263 1.01057 D27 2.97146 -0.00087 0.00000 0.01638 0.01467 2.98613 D28 -1.36074 0.00471 0.00000 -0.01127 -0.01258 -1.37333 D29 1.42064 0.00394 0.00000 -0.02382 -0.02556 1.39508 D30 1.93918 0.00109 0.00000 0.00584 0.00581 1.94500 D31 -0.42491 -0.00279 0.00000 0.00919 0.00940 -0.41550 D32 -3.03393 0.00294 0.00000 0.04267 0.04246 -2.99147 D33 -0.84460 0.00266 0.00000 0.03493 0.03511 -0.80949 D34 3.07449 -0.00121 0.00000 0.03828 0.03870 3.11319 D35 0.46547 0.00451 0.00000 0.07177 0.07175 0.53722 D36 -1.81983 -0.00140 0.00000 -0.08232 -0.08436 -1.90419 D37 3.10908 -0.00113 0.00000 -0.06322 -0.06307 3.04601 D38 0.30551 -0.00101 0.00000 0.06774 0.06685 0.37237 D39 0.95631 -0.00271 0.00000 -0.09659 -0.09880 0.85751 D40 -0.39796 -0.00244 0.00000 -0.07748 -0.07751 -0.47547 D41 3.08166 -0.00233 0.00000 0.05347 0.05241 3.13407 Item Value Threshold Converged? Maximum Force 0.025297 0.000450 NO RMS Force 0.005005 0.000300 NO Maximum Displacement 0.174023 0.001800 NO RMS Displacement 0.043000 0.001200 NO Predicted change in Energy=-7.533243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240617 -0.534977 0.163336 2 1 0 1.916742 -0.844742 -0.635263 3 6 0 0.239120 -1.424382 0.553055 4 1 0 0.241547 -2.444614 0.181572 5 1 0 -0.263358 -1.313404 1.496051 6 6 0 1.236336 0.817109 0.534529 7 1 0 0.845152 1.220025 1.452505 8 1 0 1.965803 1.479844 0.082753 9 6 0 -0.871417 0.357868 -0.949367 10 1 0 -0.454904 0.198018 -1.924928 11 6 0 -1.394874 -0.739294 -0.248190 12 1 0 -1.734369 -1.619807 -0.784843 13 1 0 -1.942156 -0.554536 0.674731 14 6 0 -0.468509 1.494793 -0.275654 15 1 0 -0.918912 1.760183 0.675872 16 1 0 -0.060607 2.339897 -0.788430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091264 0.000000 3 C 1.394962 2.136001 0.000000 4 H 2.155269 2.456234 1.085762 0.000000 5 H 2.154999 3.084635 1.074263 1.806217 0.000000 6 C 1.402120 2.143155 2.453378 3.428267 2.777173 7 H 2.213229 3.125754 2.858177 3.925454 2.765674 8 H 2.142870 2.433445 3.411327 4.287679 3.843020 9 C 2.548719 3.052664 2.582050 3.220499 3.023732 10 H 2.787996 2.894009 3.042081 3.450491 3.744888 11 C 2.675241 3.335827 1.944550 2.402225 2.156921 12 H 3.305517 3.735467 2.392242 2.349151 2.731343 13 H 3.223655 4.085510 2.351468 2.929874 2.017129 14 C 2.689571 3.360381 3.115939 4.028915 3.326709 15 H 3.192808 4.067634 3.390808 4.389911 3.247981 16 H 3.296050 3.751706 4.007396 4.891191 4.313533 6 7 8 9 10 6 C 0.000000 7 H 1.076125 0.000000 8 H 1.084178 1.788738 0.000000 9 C 2.618295 3.075534 3.220856 0.000000 10 H 3.048360 3.760545 3.396127 1.072733 0.000000 11 C 3.155678 3.427683 4.040823 1.403361 2.138586 12 H 4.062560 4.441205 4.904267 2.164014 2.498263 13 H 3.464661 3.394567 4.445366 2.148641 3.088120 14 C 2.005530 2.188090 2.460600 1.381600 2.098074 15 H 2.356791 2.001713 2.958372 2.147125 3.069174 16 H 2.398159 2.663889 2.367485 2.147499 2.456572 11 12 13 14 15 11 C 0.000000 12 H 1.085613 0.000000 13 H 1.088778 1.818883 0.000000 14 C 2.418688 3.400354 2.697149 0.000000 15 H 2.706994 3.771338 2.530801 1.085679 0.000000 16 H 3.399051 4.298925 3.749508 1.069358 1.793583 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 0.152327 -1.317428 -0.359357 2 1 0 0.184476 -1.691839 -1.383877 3 6 0 -1.098680 -1.082033 0.211161 4 1 0 -1.999837 -1.413831 -0.295498 5 1 0 -1.213812 -0.994048 1.275606 6 6 0 1.341706 -0.830087 0.200836 7 1 0 1.534501 -0.685739 1.249664 8 1 0 2.259830 -0.929787 -0.367099 9 6 0 -0.143736 1.210347 -0.495985 10 1 0 -0.114438 1.180803 -1.567910 11 6 0 -1.330516 0.847955 0.159492 12 1 0 -2.283268 0.917367 -0.356261 13 1 0 -1.404021 1.013643 1.233075 14 6 0 1.068417 1.156407 0.164768 15 1 0 1.113617 1.271215 1.243413 16 1 0 1.985840 1.421248 -0.316605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4350180 4.3066275 2.5691097 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 145.7133871009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 -0.005900 -0.001152 -0.034050 Ang= -3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114758322033 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018567876 0.016417204 0.010773638 2 1 0.000494840 0.000531527 -0.000071050 3 6 -0.026973349 -0.000142752 -0.007756634 4 1 0.002654324 -0.000099737 0.001130125 5 1 0.005239608 -0.002925723 0.012947616 6 6 0.000414391 -0.011142245 -0.010025368 7 1 0.002995871 -0.006625745 0.007953954 8 1 0.001954990 -0.000279838 0.000500344 9 6 -0.010364577 0.006886279 -0.000314854 10 1 -0.002724366 -0.001892024 -0.013363504 11 6 0.012847625 -0.010377597 0.002667310 12 1 -0.000745916 0.001324328 -0.000136216 13 1 -0.002513369 -0.001165561 -0.001619973 14 6 -0.001321033 0.002692154 0.002373783 15 1 -0.002429982 0.001351979 -0.000120292 16 1 0.001903066 0.005447749 -0.004938880 ------------------------------------------------------------------- Cartesian Forces: Max 0.026973349 RMS 0.007627862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014694257 RMS 0.003417325 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17137 -0.00837 0.00665 0.00953 0.01059 Eigenvalues --- 0.01796 0.02135 0.02403 0.02475 0.02623 Eigenvalues --- 0.03005 0.03137 0.03393 0.03467 0.04488 Eigenvalues --- 0.05067 0.05371 0.05541 0.05824 0.06297 Eigenvalues --- 0.06767 0.07599 0.07763 0.08366 0.08478 Eigenvalues --- 0.09582 0.10452 0.12880 0.15716 0.17605 Eigenvalues --- 0.20678 0.21250 0.24626 0.26039 0.26223 Eigenvalues --- 0.26465 0.26815 0.27839 0.41168 0.51637 Eigenvalues --- 0.54832 0.68704 Eigenvectors required to have negative eigenvalues: R11 R2 R3 D17 R7 1 0.28768 0.23690 -0.23614 0.20672 -0.20413 A10 A11 D41 D16 D23 1 -0.20089 -0.18858 -0.18617 0.18305 0.17233 RFO step: Lambda0=2.521197006D-03 Lambda=-1.77717710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.03161858 RMS(Int)= 0.00244414 Iteration 2 RMS(Cart)= 0.00194115 RMS(Int)= 0.00122491 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00122488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06219 0.00021 0.00000 -0.00117 -0.00117 2.06102 R2 2.63610 0.01469 0.00000 0.00204 0.00167 2.63777 R3 2.64962 -0.01422 0.00000 -0.01402 -0.01517 2.63445 R4 5.26855 0.00717 0.00000 0.12865 0.12918 5.39772 R5 2.05179 -0.00029 0.00000 -0.00095 -0.00095 2.05084 R6 2.03006 0.00352 0.00000 0.00824 0.00832 2.03838 R7 4.07599 0.00004 0.00000 0.09708 0.09696 4.17294 R8 5.16149 0.00040 0.00000 0.08022 0.08014 5.24163 R9 2.03358 0.00230 0.00000 -0.01349 -0.01411 2.01947 R10 2.04880 0.00094 0.00000 0.00423 0.00423 2.05303 R11 4.13489 0.00350 0.00000 0.00416 0.00447 4.13936 R12 5.03402 0.00561 0.00000 0.13819 0.13765 5.17167 R13 2.02717 0.00729 0.00000 0.02032 0.02067 2.04784 R14 2.65197 0.00677 0.00000 -0.01011 -0.00984 2.64213 R15 2.61085 0.00603 0.00000 0.04986 0.05078 2.66162 R16 2.05151 -0.00145 0.00000 0.00248 0.00252 2.05403 R17 2.05749 -0.00031 0.00000 -0.00005 -0.00005 2.05745 R18 2.05164 0.00123 0.00000 0.00470 0.00470 2.05633 R19 2.02079 0.00383 0.00000 0.01572 0.01609 2.03688 A1 2.05815 0.00091 0.00000 0.01152 0.01153 2.06968 A2 2.05936 -0.00077 0.00000 -0.00102 -0.00087 2.05849 A3 1.47393 -0.00098 0.00000 -0.01380 -0.01288 1.46105 A4 2.13966 -0.00015 0.00000 -0.02104 -0.02253 2.11713 A5 1.51103 -0.00097 0.00000 -0.01187 -0.01201 1.49903 A6 1.51367 0.00188 0.00000 -0.01722 -0.01893 1.49474 A7 2.09660 -0.00223 0.00000 -0.01049 -0.01146 2.08514 A8 2.11202 0.00097 0.00000 -0.02398 -0.02504 2.08698 A9 1.98062 -0.00044 0.00000 -0.00068 -0.00227 1.97835 A10 1.11855 -0.00563 0.00000 -0.05917 -0.05910 1.05946 A11 1.05558 -0.00473 0.00000 -0.05127 -0.05124 1.00435 A12 2.19937 -0.00477 0.00000 -0.07025 -0.07329 2.12608 A13 2.06814 0.00132 0.00000 0.00647 0.00320 2.07135 A14 1.95107 0.00274 0.00000 0.01551 0.01185 1.96292 A15 1.15001 0.00290 0.00000 -0.08571 -0.08984 1.06018 A16 1.11898 0.00225 0.00000 -0.08224 -0.08484 1.03414 A17 2.07454 -0.00169 0.00000 -0.00860 -0.00860 2.06594 A18 2.04076 0.00268 0.00000 0.02299 0.02148 2.06224 A19 2.10423 -0.00167 0.00000 -0.02714 -0.02634 2.07789 A20 1.15287 -0.00145 0.00000 -0.03939 -0.03954 1.11333 A21 2.00035 0.00389 0.00000 0.02316 0.02282 2.02317 A22 1.18465 -0.00217 0.00000 -0.01805 -0.01809 1.16656 A23 2.09875 -0.00092 0.00000 0.00291 0.00284 2.10158 A24 2.06958 -0.00005 0.00000 0.01264 0.01265 2.08222 A25 1.98174 -0.00118 0.00000 -0.01963 -0.01959 1.96215 A26 2.04528 -0.00489 0.00000 0.01145 0.00982 2.05510 A27 1.14566 0.00361 0.00000 0.01674 0.01775 1.16341 A28 2.10314 -0.00102 0.00000 -0.02849 -0.02996 2.07318 A29 2.12674 0.00220 0.00000 -0.01773 -0.02104 2.10570 A30 1.96636 -0.00043 0.00000 -0.00765 -0.01161 1.95475 D1 0.16745 0.00113 0.00000 0.03671 0.03631 0.20376 D2 2.82757 -0.00311 0.00000 -0.04802 -0.04801 2.77956 D3 3.06086 0.00099 0.00000 -0.01261 -0.01374 3.04712 D4 -0.56221 -0.00325 0.00000 -0.09735 -0.09806 -0.66027 D5 1.59641 -0.00065 0.00000 0.01295 0.01318 1.60959 D6 -2.02666 -0.00489 0.00000 -0.07178 -0.07114 -2.09780 D7 -2.82975 0.00027 0.00000 0.08077 0.07918 -2.75057 D8 -0.09906 -0.00116 0.00000 -0.06134 -0.06097 -0.16003 D9 0.56019 0.00018 0.00000 0.12844 0.12722 0.68741 D10 -2.99231 -0.00125 0.00000 -0.01367 -0.01292 -3.00522 D11 2.02321 0.00026 0.00000 0.10576 0.10413 2.12733 D12 -1.52929 -0.00117 0.00000 -0.03635 -0.03602 -1.56531 D13 3.10790 0.00014 0.00000 0.03067 0.03107 3.13897 D14 1.03970 -0.00104 0.00000 0.01564 0.01580 1.05550 D15 -1.10623 -0.00079 0.00000 0.03371 0.03482 -1.07141 D16 1.84147 0.00253 0.00000 0.03498 0.03397 1.87544 D17 2.26773 0.00336 0.00000 0.04370 0.04363 2.31136 D18 -1.75205 -0.00195 0.00000 -0.04655 -0.04739 -1.79944 D19 -1.32579 -0.00111 0.00000 -0.03784 -0.03773 -1.36352 D20 -1.12811 -0.00289 0.00000 -0.01534 -0.01550 -1.14361 D21 -3.09058 -0.00114 0.00000 -0.01788 -0.01790 -3.10848 D22 -1.78095 -0.00145 0.00000 -0.10723 -0.10469 -1.88564 D23 -2.22088 -0.00122 0.00000 -0.10644 -0.10556 -2.32644 D24 1.74834 0.00005 0.00000 0.02707 0.02784 1.77618 D25 1.30841 0.00028 0.00000 0.02785 0.02697 1.33538 D26 1.01057 -0.00041 0.00000 0.07811 0.07715 1.08773 D27 2.98613 0.00105 0.00000 0.04814 0.04662 3.03275 D28 -1.37333 0.00184 0.00000 0.00328 0.00378 -1.36954 D29 1.39508 -0.00040 0.00000 -0.03830 -0.03820 1.35688 D30 1.94500 0.00325 0.00000 0.03772 0.03792 1.98292 D31 -0.41550 -0.00212 0.00000 0.01710 0.01714 -0.39837 D32 -2.99147 0.00242 0.00000 0.03114 0.03123 -2.96024 D33 -0.80949 0.00463 0.00000 0.06973 0.06977 -0.73973 D34 3.11319 -0.00075 0.00000 0.04911 0.04898 -3.12101 D35 0.53722 0.00380 0.00000 0.06314 0.06308 0.60031 D36 -1.90419 0.00232 0.00000 -0.05024 -0.04985 -1.95404 D37 3.04601 0.00066 0.00000 -0.06525 -0.06403 2.98199 D38 0.37237 -0.00110 0.00000 0.07355 0.07333 0.44570 D39 0.85751 0.00005 0.00000 -0.08814 -0.08803 0.76949 D40 -0.47547 -0.00161 0.00000 -0.10314 -0.10220 -0.57767 D41 3.13407 -0.00337 0.00000 0.03565 0.03516 -3.11396 Item Value Threshold Converged? Maximum Force 0.014694 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.147603 0.001800 NO RMS Displacement 0.032237 0.001200 NO Predicted change in Energy=-6.618228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234052 -0.529982 0.173805 2 1 0 1.908894 -0.828166 -0.629426 3 6 0 0.223938 -1.412697 0.559644 4 1 0 0.242598 -2.436045 0.198817 5 1 0 -0.228780 -1.310877 1.533398 6 6 0 1.189088 0.819122 0.522209 7 1 0 0.849703 1.141917 1.482756 8 1 0 1.926014 1.492974 0.094229 9 6 0 -0.881881 0.363076 -0.976878 10 1 0 -0.501369 0.191887 -1.977001 11 6 0 -1.379299 -0.728974 -0.259355 12 1 0 -1.727660 -1.617057 -0.780327 13 1 0 -1.918197 -0.554778 0.670499 14 6 0 -0.414813 1.489340 -0.271781 15 1 0 -0.896463 1.756873 0.666591 16 1 0 -0.049613 2.355366 -0.799450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090645 0.000000 3 C 1.395846 2.143511 0.000000 4 H 2.148646 2.459228 1.085258 0.000000 5 H 2.144334 3.079037 1.078665 1.808122 0.000000 6 C 1.394091 2.134934 2.431858 3.405369 2.751318 7 H 2.157851 3.076431 2.787431 3.849530 2.679905 8 H 2.139508 2.431391 3.399499 4.275747 3.817843 9 C 2.568812 3.054211 2.595594 3.237559 3.087093 10 H 2.856352 2.943779 3.087933 3.491947 3.828251 11 C 2.656469 3.310439 1.925774 2.398866 2.208227 12 H 3.296033 3.724197 2.376135 2.347632 2.773753 13 H 3.191237 4.051071 2.310207 2.903564 2.042158 14 C 2.644799 3.301267 3.085627 4.007780 3.336839 15 H 3.164118 4.028911 3.363468 4.369992 3.257031 16 H 3.304581 3.741595 4.015005 4.903013 4.349209 6 7 8 9 10 6 C 0.000000 7 H 1.068658 0.000000 8 H 1.086417 1.791562 0.000000 9 C 2.596950 3.107214 3.210640 0.000000 10 H 3.081740 3.833781 3.446014 1.083671 0.000000 11 C 3.099042 3.391701 3.998396 1.398156 2.137535 12 H 4.017335 4.401849 4.877137 2.162152 2.491605 13 H 3.400707 3.346611 4.393555 2.151804 3.094215 14 C 1.911049 2.190457 2.369271 1.408469 2.144448 15 H 2.291233 2.023214 2.891992 2.154965 3.097396 16 H 2.375123 2.736731 2.333556 2.166418 2.504266 11 12 13 14 15 11 C 0.000000 12 H 1.086948 0.000000 13 H 1.088754 1.808214 0.000000 14 C 2.418948 3.410556 2.706746 0.000000 15 H 2.696284 3.764022 2.527387 1.088165 0.000000 16 H 3.401900 4.312348 3.757830 1.077871 1.795724 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 0.055156 -1.315993 -0.377702 2 1 0 0.071336 -1.658257 -1.413125 3 6 0 -1.173839 -0.992450 0.199600 4 1 0 -2.091837 -1.263178 -0.312035 5 1 0 -1.270694 -0.980278 1.273838 6 6 0 1.255835 -0.890048 0.188362 7 1 0 1.407133 -0.878442 1.246192 8 1 0 2.178512 -1.054115 -0.361231 9 6 0 -0.055864 1.248239 -0.483445 10 1 0 -0.052853 1.278890 -1.566678 11 6 0 -1.251267 0.931522 0.168891 12 1 0 -2.206010 1.081618 -0.328495 13 1 0 -1.320122 1.061114 1.247709 14 6 0 1.166085 1.018867 0.178382 15 1 0 1.206164 1.134721 1.259619 16 1 0 2.101736 1.277099 -0.290318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4585295 4.3816968 2.6067416 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0508508896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999232 -0.009678 0.000154 0.037969 Ang= -4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110275575364 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010696226 -0.010874766 0.001528453 2 1 0.000450165 -0.000879448 -0.000318161 3 6 -0.005764112 -0.000874123 -0.002474381 4 1 0.000936294 -0.000542350 0.000449604 5 1 0.001275280 -0.002022546 0.007707339 6 6 -0.006660067 0.014333951 -0.010381303 7 1 0.001750692 -0.000567654 0.012934425 8 1 0.003180556 -0.000189953 0.001100876 9 6 -0.004828392 0.005731133 0.004022133 10 1 -0.004311717 0.002149760 -0.005973741 11 6 0.003021717 -0.004467130 -0.002254127 12 1 -0.000147059 0.001350441 -0.000783760 13 1 -0.002148080 0.000088638 -0.001025464 14 6 0.004828592 -0.006992635 -0.000378239 15 1 -0.003297245 0.001879626 -0.000754969 16 1 0.001017150 0.001877056 -0.003398685 ------------------------------------------------------------------- Cartesian Forces: Max 0.014333951 RMS 0.004914483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012142576 RMS 0.002144208 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17558 0.00166 0.00667 0.00952 0.01086 Eigenvalues --- 0.01853 0.02094 0.02372 0.02478 0.02689 Eigenvalues --- 0.03054 0.03135 0.03376 0.03442 0.04402 Eigenvalues --- 0.04922 0.05215 0.05450 0.05749 0.06249 Eigenvalues --- 0.06715 0.07376 0.07676 0.08000 0.08230 Eigenvalues --- 0.09536 0.10295 0.12653 0.15539 0.17603 Eigenvalues --- 0.20675 0.21208 0.24638 0.26038 0.26240 Eigenvalues --- 0.26460 0.26807 0.27820 0.41754 0.51547 Eigenvalues --- 0.54896 0.68745 Eigenvectors required to have negative eigenvalues: R11 R3 R2 R7 D23 1 -0.27678 0.23474 -0.23282 0.22433 -0.19544 D17 D41 A15 A10 R15 1 -0.19438 0.18879 -0.18232 0.17927 0.17404 RFO step: Lambda0=1.154900310D-05 Lambda=-9.86635582D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.03205515 RMS(Int)= 0.00194006 Iteration 2 RMS(Cart)= 0.00166557 RMS(Int)= 0.00103978 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00103978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06102 0.00075 0.00000 -0.00302 -0.00302 2.05800 R2 2.63777 0.00585 0.00000 0.02823 0.02922 2.66698 R3 2.63445 0.01214 0.00000 0.02253 0.02305 2.65750 R4 5.39772 0.00352 0.00000 0.10974 0.10885 5.50658 R5 2.05084 0.00038 0.00000 0.00657 0.00657 2.05741 R6 2.03838 0.00310 0.00000 0.02324 0.02331 2.06169 R7 4.17294 0.00311 0.00000 0.07750 0.07746 4.25040 R8 5.24163 0.00182 0.00000 0.11076 0.11133 5.35296 R9 2.01947 0.00748 0.00000 0.05391 0.05375 2.07322 R10 2.05303 0.00161 0.00000 0.00638 0.00638 2.05941 R11 4.13936 0.00215 0.00000 0.04747 0.04717 4.18654 R12 5.17167 0.00169 0.00000 0.12467 0.12549 5.29716 R13 2.04784 0.00285 0.00000 -0.00404 -0.00371 2.04413 R14 2.64213 0.00244 0.00000 -0.00777 -0.00852 2.63361 R15 2.66162 -0.00073 0.00000 -0.00662 -0.00693 2.65469 R16 2.05403 -0.00159 0.00000 -0.01208 -0.01269 2.04134 R17 2.05745 0.00020 0.00000 0.00024 0.00024 2.05768 R18 2.05633 0.00127 0.00000 0.00587 0.00587 2.06221 R19 2.03688 0.00257 0.00000 0.01522 0.01451 2.05139 A1 2.06968 -0.00015 0.00000 0.00186 0.00116 2.07084 A2 2.05849 0.00034 0.00000 0.00629 0.00548 2.06397 A3 1.46105 0.00096 0.00000 0.00064 0.00073 1.46178 A4 2.11713 -0.00060 0.00000 -0.01982 -0.01920 2.09793 A5 1.49903 -0.00005 0.00000 -0.01280 -0.01214 1.48688 A6 1.49474 -0.00230 0.00000 -0.02702 -0.02798 1.46676 A7 2.08514 -0.00107 0.00000 -0.03144 -0.03281 2.05234 A8 2.08698 0.00239 0.00000 0.02746 0.02591 2.11289 A9 1.97835 -0.00139 0.00000 -0.04246 -0.04336 1.93500 A10 1.05946 -0.00031 0.00000 -0.06751 -0.06579 0.99366 A11 1.00435 -0.00018 0.00000 -0.05507 -0.05355 0.95079 A12 2.12608 -0.00092 0.00000 -0.02454 -0.02654 2.09954 A13 2.07135 0.00006 0.00000 -0.01059 -0.01367 2.05767 A14 1.96292 -0.00002 0.00000 -0.02423 -0.02693 1.93599 A15 1.06018 -0.00206 0.00000 -0.07118 -0.07097 0.98921 A16 1.03414 -0.00229 0.00000 -0.07051 -0.06986 0.96428 A17 2.06594 -0.00162 0.00000 -0.00895 -0.00824 2.05771 A18 2.06224 -0.00020 0.00000 -0.01115 -0.01029 2.05195 A19 2.07789 0.00174 0.00000 0.01264 0.01078 2.08867 A20 1.11333 0.00065 0.00000 -0.03278 -0.03342 1.07990 A21 2.02317 0.00083 0.00000 0.03511 0.03499 2.05815 A22 1.16656 0.00032 0.00000 0.03122 0.03128 1.19784 A23 2.10158 -0.00024 0.00000 -0.03503 -0.03670 2.06489 A24 2.08222 -0.00013 0.00000 -0.01314 -0.01484 2.06738 A25 1.96215 -0.00036 0.00000 -0.00505 -0.00710 1.95504 A26 2.05510 0.00276 0.00000 0.03367 0.03324 2.08834 A27 1.16341 0.00086 0.00000 0.04705 0.04752 1.21093 A28 2.07318 -0.00091 0.00000 -0.02176 -0.02445 2.04873 A29 2.10570 -0.00082 0.00000 -0.04630 -0.04862 2.05708 A30 1.95475 0.00037 0.00000 -0.00272 -0.00653 1.94822 D1 0.20376 0.00003 0.00000 0.04673 0.04658 0.25034 D2 2.77956 -0.00056 0.00000 -0.05709 -0.05749 2.72207 D3 3.04712 -0.00153 0.00000 0.00313 0.00324 3.05036 D4 -0.66027 -0.00212 0.00000 -0.10069 -0.10082 -0.76110 D5 1.60959 0.00112 0.00000 0.03994 0.04034 1.64993 D6 -2.09780 0.00053 0.00000 -0.06388 -0.06373 -2.16153 D7 -2.75057 0.00051 0.00000 0.04741 0.04705 -2.70352 D8 -0.16003 -0.00130 0.00000 -0.08233 -0.08238 -0.24240 D9 0.68741 0.00214 0.00000 0.09143 0.09090 0.77832 D10 -3.00522 0.00033 0.00000 -0.03831 -0.03852 -3.04375 D11 2.12733 0.00074 0.00000 0.06259 0.06283 2.19016 D12 -1.56531 -0.00107 0.00000 -0.06715 -0.06660 -1.63190 D13 3.13897 -0.00059 0.00000 -0.01331 -0.01323 3.12574 D14 1.05550 -0.00031 0.00000 -0.01724 -0.01636 1.03914 D15 -1.07141 -0.00001 0.00000 -0.00248 -0.00285 -1.07426 D16 1.87544 -0.00019 0.00000 0.05162 0.05234 1.92778 D17 2.31136 -0.00063 0.00000 0.05210 0.05288 2.36424 D18 -1.79944 -0.00074 0.00000 -0.04456 -0.04407 -1.84352 D19 -1.36352 -0.00118 0.00000 -0.04408 -0.04353 -1.40705 D20 -1.14361 -0.00034 0.00000 -0.00600 -0.00609 -1.14970 D21 -3.10848 -0.00008 0.00000 0.00730 0.00722 -3.10126 D22 -1.88564 0.00076 0.00000 -0.04991 -0.04925 -1.93489 D23 -2.32644 -0.00043 0.00000 -0.05318 -0.05309 -2.37953 D24 1.77618 0.00242 0.00000 0.06860 0.06817 1.84435 D25 1.33538 0.00124 0.00000 0.06533 0.06433 1.39971 D26 1.08773 0.00158 0.00000 0.03839 0.03837 1.12610 D27 3.03275 0.00015 0.00000 0.02314 0.02307 3.05583 D28 -1.36954 0.00021 0.00000 0.00427 0.00451 -1.36504 D29 1.35688 0.00042 0.00000 -0.01172 -0.01198 1.34490 D30 1.98292 0.00105 0.00000 0.06204 0.06250 2.04542 D31 -0.39837 0.00025 0.00000 0.00708 0.00788 -0.39049 D32 -2.96024 0.00177 0.00000 0.11104 0.11040 -2.84984 D33 -0.73973 0.00132 0.00000 0.08398 0.08456 -0.65517 D34 -3.12101 0.00052 0.00000 0.02902 0.02993 -3.09108 D35 0.60031 0.00204 0.00000 0.13298 0.13246 0.73276 D36 -1.95404 -0.00075 0.00000 -0.06330 -0.06355 -2.01760 D37 2.98199 -0.00264 0.00000 -0.12634 -0.12502 2.85696 D38 0.44570 -0.00027 0.00000 0.00384 0.00251 0.44821 D39 0.76949 -0.00136 0.00000 -0.08468 -0.08507 0.68442 D40 -0.57767 -0.00325 0.00000 -0.14772 -0.14653 -0.72420 D41 -3.11396 -0.00088 0.00000 -0.01754 -0.01900 -3.13296 Item Value Threshold Converged? Maximum Force 0.012143 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.124037 0.001800 NO RMS Displacement 0.032304 0.001200 NO Predicted change in Energy=-5.301476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238411 -0.529378 0.176889 2 1 0 1.895048 -0.831356 -0.637767 3 6 0 0.205918 -1.405719 0.574092 4 1 0 0.253443 -2.434207 0.220125 5 1 0 -0.215802 -1.359758 1.579237 6 6 0 1.175205 0.835411 0.510052 7 1 0 0.885067 1.145277 1.521701 8 1 0 1.943026 1.494945 0.106175 9 6 0 -0.900380 0.372962 -0.963617 10 1 0 -0.567007 0.225847 -1.982101 11 6 0 -1.354483 -0.740318 -0.258881 12 1 0 -1.702684 -1.594984 -0.820313 13 1 0 -1.940866 -0.578812 0.644296 14 6 0 -0.384346 1.476186 -0.263564 15 1 0 -0.907811 1.785047 0.642784 16 1 0 -0.046530 2.330836 -0.841378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089048 0.000000 3 C 1.411307 2.156770 0.000000 4 H 2.144855 2.449484 1.088733 0.000000 5 H 2.184227 3.106445 1.090997 1.794942 0.000000 6 C 1.406286 2.147969 2.442597 3.409414 2.810128 7 H 2.176658 3.096844 2.804779 3.860797 2.736864 8 H 2.144613 2.442832 3.413260 4.278541 3.870372 9 C 2.586387 3.061205 2.598490 3.257722 3.152312 10 H 2.913955 2.997770 3.129464 3.549482 3.914156 11 C 2.637705 3.272811 1.889829 2.384142 2.249217 12 H 3.283286 3.682407 2.371275 2.369227 2.832664 13 H 3.213832 4.052369 2.301605 2.904721 2.111832 14 C 2.617179 3.265029 3.058669 3.991479 3.386282 15 H 3.190594 4.042449 3.380251 4.396505 3.353449 16 H 3.296781 3.716267 4.003639 4.891054 4.416844 6 7 8 9 10 6 C 0.000000 7 H 1.097102 0.000000 8 H 1.089794 1.801460 0.000000 9 C 2.587201 3.156120 3.238558 0.000000 10 H 3.101241 3.902628 3.503109 1.081708 0.000000 11 C 3.077905 3.426591 4.000404 1.393648 2.126754 12 H 3.994863 4.437399 4.867981 2.130032 2.440274 13 H 3.424608 3.424649 4.435612 2.138660 3.071307 14 C 1.855067 2.215419 2.356632 1.404802 2.133092 15 H 2.293116 2.096715 2.915370 2.138822 3.072015 16 H 2.356967 2.803135 2.356884 2.139456 2.450128 11 12 13 14 15 11 C 0.000000 12 H 1.080233 0.000000 13 H 1.088879 1.798448 0.000000 14 C 2.419521 3.388225 2.733127 0.000000 15 H 2.718452 3.767901 2.579735 1.091274 0.000000 16 H 3.388514 4.260909 3.776478 1.085548 1.800674 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 0.052036 -1.314978 -0.393082 2 1 0 0.059883 -1.627729 -1.436227 3 6 0 -1.181780 -0.976250 0.202524 4 1 0 -2.091063 -1.265834 -0.321580 5 1 0 -1.320343 -1.035699 1.283052 6 6 0 1.258521 -0.873125 0.178583 7 1 0 1.414792 -0.940640 1.262397 8 1 0 2.183093 -1.076319 -0.361352 9 6 0 -0.048630 1.268786 -0.451643 10 1 0 -0.039311 1.366968 -1.528846 11 6 0 -1.248826 0.911916 0.160262 12 1 0 -2.170526 1.101561 -0.370217 13 1 0 -1.353506 1.075249 1.231720 14 6 0 1.169611 0.979797 0.185415 15 1 0 1.225037 1.147471 1.262305 16 1 0 2.086349 1.278094 -0.313610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573838 4.4223721 2.6149484 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0251228829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005394 0.001325 0.001937 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106936562343 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0051 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 -0.004235356 -0.010411552 0.008227822 2 1 0.000233416 -0.000797724 0.000757989 3 6 0.005072656 0.002069369 -0.002942813 4 1 -0.000275236 -0.000005129 -0.000451250 5 1 0.003045544 0.002302567 -0.000297761 6 6 -0.009278882 0.012167993 -0.000505739 7 1 0.003338108 -0.004174517 -0.000432073 8 1 0.000710844 -0.000425965 0.000207094 9 6 -0.000882068 0.000460019 -0.003792116 10 1 -0.003056819 0.001500082 -0.007438897 11 6 -0.002619761 -0.004454348 0.002322275 12 1 -0.001039343 -0.004524629 -0.001301353 13 1 -0.000321260 -0.001006871 0.001526764 14 6 0.007198285 0.004095682 0.003732315 15 1 0.000226608 0.001439011 0.000696659 16 1 0.001883264 0.001766011 -0.000308916 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167993 RMS 0.003941767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010122244 RMS 0.002363616 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17343 0.00133 0.00659 0.00925 0.01077 Eigenvalues --- 0.01841 0.02108 0.02383 0.02433 0.02769 Eigenvalues --- 0.03000 0.03158 0.03324 0.03443 0.04303 Eigenvalues --- 0.04855 0.05138 0.05367 0.05678 0.06183 Eigenvalues --- 0.06579 0.07393 0.07636 0.07711 0.08035 Eigenvalues --- 0.09554 0.10110 0.12478 0.15349 0.17668 Eigenvalues --- 0.20716 0.21317 0.24711 0.26063 0.26237 Eigenvalues --- 0.26454 0.26795 0.27799 0.41621 0.51447 Eigenvalues --- 0.55323 0.68666 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.27081 -0.23794 -0.23506 0.22832 0.20284 A15 D17 D41 R15 R14 1 0.19163 0.18890 -0.18049 -0.17287 0.17191 RFO step: Lambda0=3.966203696D-04 Lambda=-7.41192265D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.03537161 RMS(Int)= 0.00223490 Iteration 2 RMS(Cart)= 0.00183672 RMS(Int)= 0.00113086 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00113085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 -0.00021 0.00000 0.00075 0.00075 2.05876 R2 2.66698 -0.00803 0.00000 -0.01209 -0.01321 2.65377 R3 2.65750 0.00675 0.00000 -0.00255 -0.00332 2.65417 R4 5.50658 0.00432 0.00000 0.13500 0.13567 5.64225 R5 2.05741 0.00014 0.00000 0.00048 0.00048 2.05789 R6 2.06169 -0.00171 0.00000 -0.01003 -0.01020 2.05148 R7 4.25040 -0.00043 0.00000 0.01971 0.01936 4.26977 R8 5.35296 0.00136 0.00000 0.08010 0.08003 5.43299 R9 2.07322 -0.00324 0.00000 -0.00611 -0.00625 2.06697 R10 2.05941 0.00017 0.00000 0.00138 0.00138 2.06079 R11 4.18654 -0.00218 0.00000 0.06580 0.06558 4.25211 R12 5.29716 -0.00015 0.00000 0.11484 0.11502 5.41218 R13 2.04413 0.00247 0.00000 0.02035 0.02051 2.06465 R14 2.63361 0.00940 0.00000 0.04978 0.05055 2.68416 R15 2.65469 0.01012 0.00000 0.01843 0.01910 2.67379 R16 2.04134 0.00333 0.00000 0.01442 0.01440 2.05575 R17 2.05768 0.00129 0.00000 0.00639 0.00639 2.06407 R18 2.06221 0.00088 0.00000 0.00552 0.00552 2.06773 R19 2.05139 0.00178 0.00000 0.01468 0.01447 2.06585 A1 2.07084 -0.00192 0.00000 -0.00741 -0.00692 2.06392 A2 2.06397 -0.00049 0.00000 0.00763 0.00813 2.07210 A3 1.46178 -0.00109 0.00000 0.00371 0.00460 1.46638 A4 2.09793 0.00282 0.00000 -0.00938 -0.01117 2.08676 A5 1.48688 0.00191 0.00000 -0.01067 -0.01181 1.47507 A6 1.46676 0.00034 0.00000 -0.01988 -0.02070 1.44606 A7 2.05234 0.00085 0.00000 -0.00023 -0.00256 2.04978 A8 2.11289 -0.00323 0.00000 -0.08478 -0.08605 2.02684 A9 1.93500 0.00164 0.00000 0.01549 0.01162 1.94662 A10 0.99366 0.00052 0.00000 -0.07618 -0.07846 0.91521 A11 0.95079 0.00057 0.00000 -0.07709 -0.07841 0.87238 A12 2.09954 -0.00288 0.00000 -0.07879 -0.08052 2.01902 A13 2.05767 0.00014 0.00000 -0.00303 -0.00567 2.05200 A14 1.93599 0.00089 0.00000 0.00851 0.00485 1.94084 A15 0.98921 -0.00260 0.00000 -0.06832 -0.07034 0.91887 A16 0.96428 -0.00230 0.00000 -0.07800 -0.07915 0.88514 A17 2.05771 0.00036 0.00000 0.00820 0.00804 2.06575 A18 2.05195 0.00012 0.00000 0.00127 0.00046 2.05241 A19 2.08867 -0.00066 0.00000 -0.00878 -0.00788 2.08079 A20 1.07990 -0.00243 0.00000 -0.05882 -0.05902 1.02089 A21 2.05815 -0.00288 0.00000 -0.00106 -0.00257 2.05558 A22 1.19784 -0.00020 0.00000 0.00470 0.00498 1.20282 A23 2.06489 0.00261 0.00000 0.00487 0.00429 2.06918 A24 2.06738 0.00043 0.00000 -0.02029 -0.02043 2.04695 A25 1.95504 -0.00120 0.00000 -0.02206 -0.02292 1.93212 A26 2.08834 -0.00077 0.00000 -0.02322 -0.02401 2.06434 A27 1.21093 -0.00121 0.00000 -0.00721 -0.00684 1.20409 A28 2.04873 0.00017 0.00000 0.00221 0.00240 2.05113 A29 2.05708 0.00116 0.00000 0.00341 0.00360 2.06069 A30 1.94822 -0.00088 0.00000 -0.00844 -0.00867 1.93955 D1 0.25034 -0.00028 0.00000 0.03838 0.03755 0.28789 D2 2.72207 -0.00081 0.00000 -0.06713 -0.06619 2.65588 D3 3.05036 0.00094 0.00000 0.00990 0.00834 3.05871 D4 -0.76110 0.00040 0.00000 -0.09560 -0.09539 -0.85649 D5 1.64993 -0.00010 0.00000 0.03791 0.03746 1.68738 D6 -2.16153 -0.00063 0.00000 -0.06759 -0.06628 -2.22781 D7 -2.70352 0.00221 0.00000 0.05886 0.05754 -2.64599 D8 -0.24240 -0.00034 0.00000 -0.05254 -0.05206 -0.29447 D9 0.77832 0.00128 0.00000 0.09011 0.08979 0.86811 D10 -3.04375 -0.00127 0.00000 -0.02130 -0.01981 -3.06355 D11 2.19016 0.00317 0.00000 0.06739 0.06586 2.25603 D12 -1.63190 0.00062 0.00000 -0.04401 -0.04374 -1.67564 D13 3.12574 -0.00010 0.00000 -0.00945 -0.00927 3.11646 D14 1.03914 0.00202 0.00000 -0.00316 -0.00352 1.03562 D15 -1.07426 -0.00046 0.00000 0.00134 0.00207 -1.07218 D16 1.92778 0.00078 0.00000 0.05232 0.04910 1.97688 D17 2.36424 0.00132 0.00000 0.06532 0.06479 2.42903 D18 -1.84352 0.00016 0.00000 -0.04913 -0.05085 -1.89437 D19 -1.40705 0.00070 0.00000 -0.03614 -0.03516 -1.44221 D20 -1.14970 -0.00002 0.00000 -0.07699 -0.07627 -1.22597 D21 -3.10126 -0.00104 0.00000 -0.05581 -0.05538 3.12654 D22 -1.93489 -0.00156 0.00000 -0.05616 -0.05341 -1.98830 D23 -2.37953 -0.00267 0.00000 -0.06552 -0.06495 -2.44448 D24 1.84435 0.00097 0.00000 0.04941 0.05051 1.89486 D25 1.39971 -0.00014 0.00000 0.04005 0.03897 1.43868 D26 1.12610 0.00160 0.00000 0.05978 0.05868 1.18477 D27 3.05583 0.00138 0.00000 0.06337 0.06314 3.11897 D28 -1.36504 0.00062 0.00000 0.01605 0.01555 -1.34949 D29 1.34490 0.00003 0.00000 0.01546 0.01505 1.35994 D30 2.04542 0.00026 0.00000 0.07186 0.07178 2.11720 D31 -0.39049 0.00124 0.00000 0.00284 0.00265 -0.38784 D32 -2.84984 -0.00111 0.00000 0.06821 0.06773 -2.78211 D33 -0.65517 0.00065 0.00000 0.06979 0.07008 -0.58509 D34 -3.09108 0.00164 0.00000 0.00077 0.00095 -3.09012 D35 0.73276 -0.00072 0.00000 0.06614 0.06604 0.79880 D36 -2.01760 -0.00189 0.00000 -0.08057 -0.08007 -2.09767 D37 2.85696 -0.00016 0.00000 -0.06278 -0.06249 2.79447 D38 0.44821 -0.00040 0.00000 -0.05550 -0.05532 0.39289 D39 0.68442 -0.00222 0.00000 -0.07678 -0.07649 0.60793 D40 -0.72420 -0.00049 0.00000 -0.05898 -0.05891 -0.78311 D41 -3.13296 -0.00073 0.00000 -0.05170 -0.05174 3.09849 Item Value Threshold Converged? Maximum Force 0.010122 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.139186 0.001800 NO RMS Displacement 0.036114 0.001200 NO Predicted change in Energy=-3.673081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216146 -0.524463 0.188295 2 1 0 1.875874 -0.834511 -0.621348 3 6 0 0.174542 -1.387874 0.564707 4 1 0 0.236063 -2.423171 0.232640 5 1 0 -0.153623 -1.319442 1.597251 6 6 0 1.133248 0.841140 0.506030 7 1 0 0.886376 1.071623 1.546374 8 1 0 1.922895 1.494785 0.133944 9 6 0 -0.907038 0.382401 -0.981509 10 1 0 -0.621902 0.261984 -2.029312 11 6 0 -1.319509 -0.768237 -0.258027 12 1 0 -1.688915 -1.627266 -0.813936 13 1 0 -1.915241 -0.606171 0.643012 14 6 0 -0.365553 1.483713 -0.277330 15 1 0 -0.880904 1.804603 0.633003 16 1 0 -0.016248 2.342866 -0.856066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089447 0.000000 3 C 1.404316 2.146502 0.000000 4 H 2.137200 2.437646 1.088987 0.000000 5 H 2.119768 3.045686 1.085598 1.797843 0.000000 6 C 1.404528 2.151810 2.427152 3.396382 2.741335 7 H 2.121466 3.051471 2.742172 3.789775 2.607945 8 H 2.140049 2.449143 3.398826 4.266793 3.791183 9 C 2.588195 3.058626 2.587368 3.263752 3.180237 10 H 2.985750 3.069780 3.175735 3.614221 3.983987 11 C 2.586151 3.216655 1.814671 2.323654 2.259463 12 H 3.264969 3.656948 2.330330 2.331164 2.875013 13 H 3.165284 4.002911 2.232573 2.845699 2.126646 14 C 2.598336 3.242917 3.040846 3.985695 3.378853 15 H 3.165427 4.017232 3.363115 4.391125 3.349383 16 H 3.291057 3.705529 3.996676 4.895309 4.410231 6 7 8 9 10 6 C 0.000000 7 H 1.093793 0.000000 8 H 1.090524 1.802331 0.000000 9 C 2.566317 3.175146 3.238851 0.000000 10 H 3.137505 3.964335 3.560263 1.092563 0.000000 11 C 3.031485 3.392179 3.973424 1.420397 2.164593 12 H 3.974915 4.414430 4.867325 2.162909 2.486950 13 H 3.377389 3.388232 4.405049 2.152397 3.093175 14 C 1.809132 2.250120 2.325137 1.414908 2.151228 15 H 2.236335 2.120091 2.864671 2.151741 3.087828 16 H 2.330629 2.864002 2.336587 2.157003 2.464425 11 12 13 14 15 11 C 0.000000 12 H 1.087854 0.000000 13 H 1.092260 1.793476 0.000000 14 C 2.445749 3.423073 2.759742 0.000000 15 H 2.757864 3.811068 2.623315 1.094195 0.000000 16 H 3.425653 4.308310 3.814476 1.093203 1.804074 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 -0.063217 -1.295207 -0.406880 2 1 0 -0.088432 -1.587106 -1.456191 3 6 0 -1.254418 -0.848324 0.187630 4 1 0 -2.187053 -1.069562 -0.329224 5 1 0 -1.344130 -1.008489 1.257593 6 6 0 1.170581 -0.948604 0.167843 7 1 0 1.260884 -1.131178 1.242504 8 1 0 2.075840 -1.249231 -0.360714 9 6 0 0.065987 1.289668 -0.428808 10 1 0 0.092346 1.476960 -1.504875 11 6 0 -1.180789 0.964758 0.169114 12 1 0 -2.094951 1.259750 -0.341488 13 1 0 -1.274054 1.116974 1.246687 14 6 0 1.262534 0.858043 0.190820 15 1 0 1.345894 0.986971 1.274191 16 1 0 2.209588 1.082901 -0.306795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5441170 4.4445815 2.6457042 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3735956612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.010069 -0.000242 0.041938 Ang= -4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105614483173 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.010149321 -0.004863923 -0.006255000 2 1 0.001130583 0.000036282 0.000293617 3 6 -0.003642447 -0.005243589 -0.001170184 4 1 -0.000023387 -0.001849233 0.000075233 5 1 -0.004266593 -0.000910816 0.003995629 6 6 0.001902323 0.008396439 0.003517636 7 1 -0.001011204 0.003012570 0.000707324 8 1 0.000503731 0.000573316 -0.000165587 9 6 -0.001347363 -0.003898349 0.001902394 10 1 -0.004831378 0.000958782 0.000751986 11 6 0.003619530 0.006011513 -0.001284102 12 1 0.000451615 0.000062937 -0.001819762 13 1 -0.001963186 0.000689954 0.000040827 14 6 0.001053261 -0.002490393 0.000049838 15 1 -0.001226056 0.001049236 -0.000916599 16 1 -0.000498749 -0.001534725 0.000276749 ------------------------------------------------------------------- Cartesian Forces: Max 0.010149321 RMS 0.003105947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011078396 RMS 0.002214072 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17329 0.00043 0.00647 0.00918 0.01078 Eigenvalues --- 0.01808 0.02089 0.02350 0.02441 0.02781 Eigenvalues --- 0.02974 0.03216 0.03278 0.03480 0.04209 Eigenvalues --- 0.04882 0.05114 0.05285 0.05672 0.06161 Eigenvalues --- 0.06411 0.07129 0.07298 0.07598 0.07782 Eigenvalues --- 0.09559 0.10479 0.12533 0.15341 0.17578 Eigenvalues --- 0.20839 0.21334 0.24719 0.26061 0.26235 Eigenvalues --- 0.26451 0.26795 0.27800 0.41478 0.51417 Eigenvalues --- 0.56384 0.68644 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D23 1 0.27562 -0.23467 -0.23441 0.22931 0.20223 D17 A15 D41 A10 R14 1 0.19544 0.19167 -0.18391 -0.17367 0.17259 RFO step: Lambda0=7.086308206D-06 Lambda=-4.28575007D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.04287060 RMS(Int)= 0.00205528 Iteration 2 RMS(Cart)= 0.00213960 RMS(Int)= 0.00078518 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00078517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00046 0.00000 -0.00569 -0.00569 2.05307 R2 2.65377 0.01063 0.00000 0.03098 0.03190 2.68568 R3 2.65417 0.01108 0.00000 0.03434 0.03491 2.68908 R4 5.64225 0.00165 0.00000 0.14000 0.13870 5.78095 R5 2.05789 0.00173 0.00000 0.00913 0.00913 2.06701 R6 2.05148 0.00453 0.00000 0.06332 0.06301 2.11450 R7 4.26977 0.00100 0.00000 0.01757 0.01765 4.28742 R8 5.43299 0.00014 0.00000 0.08110 0.08188 5.51486 R9 2.06697 0.00132 0.00000 0.00116 0.00099 2.06796 R10 2.06079 0.00076 0.00000 0.00953 0.00953 2.07033 R11 4.25211 0.00139 0.00000 0.07227 0.07216 4.32428 R12 5.41218 -0.00069 0.00000 0.11817 0.11877 5.53095 R13 2.06465 -0.00126 0.00000 -0.02596 -0.02524 2.03940 R14 2.68416 -0.00598 0.00000 -0.01428 -0.01470 2.66946 R15 2.67379 -0.00088 0.00000 -0.00203 -0.00237 2.67141 R16 2.05575 0.00096 0.00000 0.01309 0.01250 2.06825 R17 2.06407 0.00121 0.00000 0.00683 0.00683 2.07090 R18 2.06773 0.00012 0.00000 0.00117 0.00117 2.06889 R19 2.06585 -0.00057 0.00000 0.00319 0.00263 2.06848 A1 2.06392 0.00047 0.00000 -0.00216 -0.00240 2.06152 A2 2.07210 0.00044 0.00000 0.00524 0.00490 2.07700 A3 1.46638 0.00218 0.00000 0.03710 0.03711 1.50349 A4 2.08676 -0.00139 0.00000 -0.01127 -0.01098 2.07578 A5 1.47507 -0.00284 0.00000 -0.04743 -0.04768 1.42739 A6 1.44606 -0.00064 0.00000 -0.01154 -0.01151 1.43455 A7 2.04978 0.00005 0.00000 -0.01182 -0.01341 2.03637 A8 2.02684 0.00283 0.00000 0.00887 0.00741 2.03424 A9 1.94662 -0.00157 0.00000 -0.05931 -0.05987 1.88674 A10 0.91521 0.00112 0.00000 -0.04316 -0.04209 0.87312 A11 0.87238 0.00086 0.00000 -0.03671 -0.03526 0.83712 A12 2.01902 0.00376 0.00000 0.01026 0.00902 2.02804 A13 2.05200 -0.00030 0.00000 -0.02992 -0.03090 2.02111 A14 1.94084 -0.00194 0.00000 -0.03777 -0.03858 1.90226 A15 0.91887 0.00095 0.00000 -0.05517 -0.05424 0.86463 A16 0.88514 0.00065 0.00000 -0.06077 -0.05966 0.82548 A17 2.06575 -0.00090 0.00000 -0.02760 -0.02637 2.03938 A18 2.05241 -0.00100 0.00000 0.00763 0.00830 2.06071 A19 2.08079 0.00217 0.00000 0.01931 0.01732 2.09811 A20 1.02089 0.00194 0.00000 -0.03977 -0.04037 0.98051 A21 2.05558 0.00317 0.00000 0.04890 0.04875 2.10433 A22 1.20282 0.00018 0.00000 0.03291 0.03252 1.23534 A23 2.06918 -0.00229 0.00000 -0.06646 -0.06783 2.00136 A24 2.04695 0.00032 0.00000 -0.00401 -0.00607 2.04088 A25 1.93212 0.00082 0.00000 -0.00571 -0.00851 1.92360 A26 2.06434 0.00254 0.00000 0.02111 0.02081 2.08515 A27 1.20409 0.00045 0.00000 0.04016 0.03977 1.24385 A28 2.05113 0.00006 0.00000 -0.00021 -0.00136 2.04977 A29 2.06069 -0.00137 0.00000 -0.04814 -0.04889 2.01179 A30 1.93955 0.00021 0.00000 -0.00703 -0.00844 1.93111 D1 0.28789 0.00004 0.00000 0.04367 0.04385 0.33174 D2 2.65588 0.00100 0.00000 -0.05896 -0.05909 2.59679 D3 3.05871 -0.00128 0.00000 0.02067 0.02093 3.07964 D4 -0.85649 -0.00032 0.00000 -0.08196 -0.08201 -0.93850 D5 1.68738 0.00087 0.00000 0.06014 0.06034 1.74773 D6 -2.22781 0.00182 0.00000 -0.04249 -0.04260 -2.27041 D7 -2.64599 -0.00016 0.00000 0.07546 0.07551 -2.57048 D8 -0.29447 0.00087 0.00000 -0.00990 -0.00980 -0.30427 D9 0.86811 0.00117 0.00000 0.10015 0.10021 0.96833 D10 -3.06355 0.00219 0.00000 0.01479 0.01491 -3.04865 D11 2.25603 -0.00222 0.00000 0.04021 0.04011 2.29614 D12 -1.67564 -0.00120 0.00000 -0.04515 -0.04520 -1.72084 D13 3.11646 0.00061 0.00000 0.03155 0.03140 -3.13532 D14 1.03562 0.00001 0.00000 0.03177 0.03284 1.06845 D15 -1.07218 0.00073 0.00000 0.03154 0.03096 -1.04122 D16 1.97688 -0.00169 0.00000 0.03881 0.03915 2.01603 D17 2.42903 -0.00167 0.00000 0.04249 0.04217 2.47120 D18 -1.89437 -0.00024 0.00000 -0.03972 -0.03860 -1.93297 D19 -1.44221 -0.00022 0.00000 -0.03604 -0.03559 -1.47780 D20 -1.22597 0.00059 0.00000 -0.00008 0.00025 -1.22572 D21 3.12654 0.00083 0.00000 0.00124 0.00127 3.12782 D22 -1.98830 0.00192 0.00000 -0.04853 -0.04860 -2.03690 D23 -2.44448 0.00210 0.00000 -0.05257 -0.05290 -2.49738 D24 1.89486 0.00045 0.00000 0.02982 0.02968 1.92454 D25 1.43868 0.00062 0.00000 0.02578 0.02537 1.46406 D26 1.18477 0.00015 0.00000 0.02089 0.02077 1.20554 D27 3.11897 -0.00012 0.00000 0.03354 0.03352 -3.13070 D28 -1.34949 -0.00112 0.00000 0.00058 0.00169 -1.34780 D29 1.35994 0.00007 0.00000 0.00392 0.00425 1.36420 D30 2.11720 0.00025 0.00000 0.07987 0.08002 2.19721 D31 -0.38784 0.00075 0.00000 0.03369 0.03497 -0.35287 D32 -2.78211 0.00196 0.00000 0.13865 0.13782 -2.64429 D33 -0.58509 -0.00014 0.00000 0.07967 0.07998 -0.50510 D34 -3.09012 0.00036 0.00000 0.03348 0.03494 -3.05518 D35 0.79880 0.00157 0.00000 0.13845 0.13778 0.93658 D36 -2.09767 -0.00012 0.00000 -0.07805 -0.07836 -2.17603 D37 2.79447 -0.00179 0.00000 -0.13586 -0.13561 2.65886 D38 0.39289 -0.00037 0.00000 -0.05783 -0.05861 0.33427 D39 0.60793 0.00028 0.00000 -0.08664 -0.08688 0.52105 D40 -0.78311 -0.00138 0.00000 -0.14445 -0.14413 -0.92725 D41 3.09849 0.00003 0.00000 -0.06643 -0.06714 3.03135 Item Value Threshold Converged? Maximum Force 0.011078 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.206091 0.001800 NO RMS Displacement 0.043553 0.001200 NO Predicted change in Energy=-2.501490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227253 -0.522296 0.201364 2 1 0 1.894937 -0.825332 -0.600328 3 6 0 0.160795 -1.394415 0.550479 4 1 0 0.253864 -2.436360 0.230909 5 1 0 -0.161187 -1.386854 1.622069 6 6 0 1.121213 0.859145 0.525881 7 1 0 0.935019 1.095339 1.578058 8 1 0 1.928614 1.499625 0.154180 9 6 0 -0.935164 0.389817 -0.956173 10 1 0 -0.730961 0.274772 -2.009619 11 6 0 -1.296059 -0.776277 -0.245213 12 1 0 -1.666618 -1.595470 -0.869290 13 1 0 -1.942905 -0.644124 0.629468 14 6 0 -0.344472 1.481375 -0.279421 15 1 0 -0.869124 1.875367 0.597006 16 1 0 0.001008 2.297668 -0.921641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086436 0.000000 3 C 1.421199 2.157652 0.000000 4 H 2.147557 2.445300 1.093816 0.000000 5 H 2.166479 3.079286 1.118944 1.791383 0.000000 6 C 1.423002 2.168977 2.449805 3.420476 2.809038 7 H 2.144162 3.058723 2.802538 3.840791 2.713833 8 H 2.140631 2.444554 3.414339 4.278160 3.854054 9 C 2.616847 3.100434 2.579653 3.287891 3.225357 10 H 3.059144 3.176739 3.183632 3.652408 4.034203 11 C 2.575081 3.211071 1.771339 2.320523 2.268805 12 H 3.266877 3.653783 2.322843 2.367653 2.918340 13 H 3.201252 4.034138 2.234889 2.862997 2.170581 14 C 2.591558 3.230919 3.035490 3.995884 3.446157 15 H 3.209379 4.045667 3.428465 4.470583 3.491993 16 H 3.273685 3.666516 3.977958 4.878865 4.480231 6 7 8 9 10 6 C 0.000000 7 H 1.094318 0.000000 8 H 1.095569 1.782724 0.000000 9 C 2.577876 3.227643 3.265851 0.000000 10 H 3.193869 4.039833 3.640828 1.079205 0.000000 11 C 3.018675 3.435837 3.967085 1.412616 2.130063 12 H 3.967825 4.471966 4.853122 2.117530 2.381934 13 H 3.414582 3.493995 4.450867 2.144488 3.045974 14 C 1.784353 2.288308 2.314144 1.413651 2.144493 15 H 2.235891 2.196780 2.857378 2.150252 3.061941 16 H 2.327988 2.926853 2.347324 2.125443 2.410722 11 12 13 14 15 11 C 0.000000 12 H 1.094469 0.000000 13 H 1.095874 1.796571 0.000000 14 C 2.450242 3.400440 2.810483 0.000000 15 H 2.814751 3.851328 2.738958 1.094812 0.000000 16 H 3.404273 4.235592 3.852126 1.094594 1.800487 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 -0.044083 -1.305614 -0.411794 2 1 0 -0.060454 -1.599981 -1.457463 3 6 0 -1.254905 -0.846470 0.173786 4 1 0 -2.181666 -1.110390 -0.343798 5 1 0 -1.393979 -1.055587 1.264182 6 6 0 1.193613 -0.925721 0.178736 7 1 0 1.317433 -1.167349 1.238839 8 1 0 2.094733 -1.231419 -0.364222 9 6 0 0.043446 1.309693 -0.391774 10 1 0 0.038948 1.575142 -1.437814 11 6 0 -1.192138 0.923757 0.173799 12 1 0 -2.073352 1.254430 -0.384751 13 1 0 -1.329024 1.113931 1.244329 14 6 0 1.257208 0.857493 0.174537 15 1 0 1.408571 1.027529 1.245419 16 1 0 2.159938 1.114874 -0.388463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5584896 4.4239424 2.6281811 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1452476626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003291 -0.000943 -0.006373 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105609417080 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 -0.004979226 0.002871445 0.002061840 2 1 0.001020984 0.000467897 0.000619028 3 6 -0.000134198 -0.001002019 0.009630673 4 1 -0.000660850 0.000716549 -0.001761531 5 1 0.001013920 0.002727313 -0.011096945 6 6 0.007245447 -0.004979659 -0.002621684 7 1 -0.005337118 0.001230649 -0.001418435 8 1 -0.000869872 0.000310071 -0.000587876 9 6 0.003766954 0.001670339 0.000859104 10 1 -0.001429026 0.001904482 -0.006553973 11 6 -0.003663535 -0.005474923 0.003858757 12 1 0.000504691 -0.002646835 0.001795097 13 1 0.000847235 -0.000289220 0.000935986 14 6 0.000934267 0.002113341 0.001925923 15 1 0.000480444 -0.000491328 0.000603136 16 1 0.001259882 0.000871898 0.001750898 ------------------------------------------------------------------- Cartesian Forces: Max 0.011096945 RMS 0.003347354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007488187 RMS 0.001745440 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17154 0.00252 0.00675 0.00900 0.01070 Eigenvalues --- 0.01863 0.02081 0.02340 0.02418 0.02745 Eigenvalues --- 0.02925 0.03204 0.03275 0.03419 0.04140 Eigenvalues --- 0.04855 0.05041 0.05175 0.05606 0.06094 Eigenvalues --- 0.06299 0.07003 0.07195 0.07491 0.07655 Eigenvalues --- 0.09441 0.10357 0.12494 0.16189 0.17448 Eigenvalues --- 0.20936 0.21382 0.24689 0.26055 0.26251 Eigenvalues --- 0.26443 0.26789 0.27787 0.41286 0.51355 Eigenvalues --- 0.57021 0.68545 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 -0.28299 0.23625 0.23309 -0.22892 -0.20163 D17 A15 D41 R14 R15 1 -0.19519 -0.18621 0.18100 -0.17235 0.17099 RFO step: Lambda0=1.901901460D-05 Lambda=-1.96830966D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01774715 RMS(Int)= 0.00050440 Iteration 2 RMS(Cart)= 0.00040416 RMS(Int)= 0.00015181 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05307 0.00004 0.00000 0.00118 0.00118 2.05425 R2 2.68568 -0.00163 0.00000 -0.01220 -0.01223 2.67344 R3 2.68908 -0.00463 0.00000 -0.01566 -0.01565 2.67344 R4 5.78095 0.00300 0.00000 0.00630 0.00629 5.78723 R5 2.06701 -0.00022 0.00000 0.00224 0.00224 2.06925 R6 2.11450 -0.00716 0.00000 -0.04499 -0.04508 2.06942 R7 4.28742 -0.00334 0.00000 -0.00760 -0.00742 4.28000 R8 5.51486 -0.00181 0.00000 -0.01685 -0.01693 5.49793 R9 2.06796 0.00244 0.00000 0.02878 0.02882 2.09678 R10 2.07033 -0.00026 0.00000 -0.00230 -0.00230 2.06803 R11 4.32428 -0.00225 0.00000 -0.04249 -0.04249 4.28178 R12 5.53095 -0.00191 0.00000 -0.04623 -0.04630 5.48465 R13 2.03940 0.00368 0.00000 0.01157 0.01162 2.05102 R14 2.66946 0.00749 0.00000 0.01654 0.01662 2.68608 R15 2.67141 0.00313 0.00000 0.00758 0.00752 2.67893 R16 2.06825 0.00176 0.00000 0.00116 0.00121 2.06946 R17 2.07090 0.00021 0.00000 -0.00135 -0.00135 2.06955 R18 2.06889 0.00008 0.00000 -0.00027 -0.00027 2.06862 R19 2.06848 0.00124 0.00000 0.00692 0.00693 2.07541 A1 2.06152 0.00062 0.00000 0.01056 0.01046 2.07199 A2 2.07700 -0.00146 0.00000 -0.00417 -0.00428 2.07271 A3 1.50349 -0.00035 0.00000 0.00551 0.00551 1.50900 A4 2.07578 0.00151 0.00000 0.00097 0.00099 2.07677 A5 1.42739 0.00170 0.00000 0.00886 0.00873 1.43613 A6 1.43455 0.00038 0.00000 0.00435 0.00447 1.43902 A7 2.03637 -0.00017 0.00000 -0.00216 -0.00243 2.03394 A8 2.03424 -0.00222 0.00000 -0.02001 -0.02015 2.01410 A9 1.88674 0.00193 0.00000 0.05480 0.05482 1.94156 A10 0.87312 0.00045 0.00000 0.00848 0.00851 0.88164 A11 0.83712 0.00028 0.00000 -0.00041 -0.00030 0.83681 A12 2.02804 -0.00144 0.00000 0.00905 0.00864 2.03668 A13 2.02111 0.00065 0.00000 0.01826 0.01766 2.03876 A14 1.90226 0.00129 0.00000 0.01764 0.01701 1.91927 A15 0.86463 0.00061 0.00000 0.01954 0.01942 0.88406 A16 0.82548 0.00099 0.00000 0.02415 0.02407 0.84955 A17 2.03938 0.00057 0.00000 0.01565 0.01567 2.05505 A18 2.06071 0.00029 0.00000 -0.00222 -0.00233 2.05837 A19 2.09811 -0.00069 0.00000 -0.00595 -0.00600 2.09211 A20 0.98051 -0.00173 0.00000 -0.00900 -0.00887 0.97164 A21 2.10433 -0.00336 0.00000 -0.03320 -0.03294 2.07139 A22 1.23534 0.00020 0.00000 0.00324 0.00329 1.23863 A23 2.00136 0.00281 0.00000 0.02413 0.02374 2.02509 A24 2.04088 -0.00020 0.00000 0.00424 0.00403 2.04491 A25 1.92360 -0.00050 0.00000 0.00465 0.00429 1.92789 A26 2.08515 -0.00059 0.00000 0.00868 0.00847 2.09362 A27 1.24385 -0.00079 0.00000 0.00008 0.00019 1.24405 A28 2.04977 -0.00013 0.00000 -0.01159 -0.01156 2.03822 A29 2.01179 0.00151 0.00000 0.01291 0.01280 2.02459 A30 1.93111 -0.00056 0.00000 -0.01217 -0.01213 1.91897 D1 0.33174 -0.00118 0.00000 -0.06230 -0.06227 0.26947 D2 2.59679 -0.00075 0.00000 -0.00122 -0.00132 2.59547 D3 3.07964 0.00028 0.00000 -0.04317 -0.04303 3.03661 D4 -0.93850 0.00071 0.00000 0.01791 0.01792 -0.92057 D5 1.74773 -0.00077 0.00000 -0.05336 -0.05326 1.69446 D6 -2.27041 -0.00034 0.00000 0.00772 0.00769 -2.26272 D7 -2.57048 -0.00041 0.00000 -0.02382 -0.02394 -2.59442 D8 -0.30427 0.00074 0.00000 0.03154 0.03162 -0.27265 D9 0.96833 -0.00236 0.00000 -0.04648 -0.04655 0.92178 D10 -3.04865 -0.00121 0.00000 0.00889 0.00902 -3.03963 D11 2.29614 -0.00055 0.00000 -0.03371 -0.03387 2.26226 D12 -1.72084 0.00060 0.00000 0.02166 0.02169 -1.69914 D13 -3.13532 0.00001 0.00000 -0.00881 -0.00880 3.13907 D14 1.06845 -0.00042 0.00000 -0.01710 -0.01706 1.05139 D15 -1.04122 -0.00147 0.00000 -0.01485 -0.01491 -1.05613 D16 2.01603 0.00075 0.00000 0.00171 0.00170 2.01773 D17 2.47120 0.00114 0.00000 0.00232 0.00222 2.47342 D18 -1.93297 0.00037 0.00000 0.03499 0.03522 -1.89775 D19 -1.47780 0.00076 0.00000 0.03561 0.03574 -1.44205 D20 -1.22572 -0.00054 0.00000 -0.00423 -0.00446 -1.23018 D21 3.12782 -0.00091 0.00000 -0.01582 -0.01579 3.11203 D22 -2.03690 0.00036 0.00000 0.02540 0.02555 -2.01135 D23 -2.49738 0.00007 0.00000 0.02631 0.02627 -2.47111 D24 1.92454 -0.00052 0.00000 -0.02706 -0.02706 1.89748 D25 1.46406 -0.00081 0.00000 -0.02614 -0.02634 1.43772 D26 1.20554 0.00002 0.00000 0.00760 0.00757 1.21311 D27 -3.13070 -0.00042 0.00000 -0.00700 -0.00696 -3.13765 D28 -1.34780 -0.00038 0.00000 -0.01862 -0.01873 -1.36653 D29 1.36420 -0.00014 0.00000 -0.00225 -0.00222 1.36198 D30 2.19721 0.00005 0.00000 -0.00060 -0.00050 2.19671 D31 -0.35287 0.00078 0.00000 0.02889 0.02903 -0.32384 D32 -2.64429 -0.00128 0.00000 -0.00880 -0.00888 -2.65316 D33 -0.50510 -0.00045 0.00000 -0.01845 -0.01844 -0.52354 D34 -3.05518 0.00027 0.00000 0.01104 0.01109 -3.04410 D35 0.93658 -0.00178 0.00000 -0.02665 -0.02682 0.90977 D36 -2.17603 -0.00099 0.00000 -0.01835 -0.01837 -2.19440 D37 2.65886 0.00032 0.00000 -0.01653 -0.01647 2.64240 D38 0.33427 -0.00038 0.00000 0.00116 0.00125 0.33552 D39 0.52105 -0.00041 0.00000 0.00408 0.00403 0.52507 D40 -0.92725 0.00089 0.00000 0.00590 0.00593 -0.92132 D41 3.03135 0.00019 0.00000 0.02359 0.02364 3.05499 Item Value Threshold Converged? Maximum Force 0.007488 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.068544 0.001800 NO RMS Displacement 0.017715 0.001200 NO Predicted change in Energy=-1.013263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225689 -0.524648 0.200605 2 1 0 1.901475 -0.829860 -0.594291 3 6 0 0.162848 -1.387323 0.557828 4 1 0 0.229707 -2.420082 0.200106 5 1 0 -0.138565 -1.350582 1.609980 6 6 0 1.131734 0.849422 0.523932 7 1 0 0.909236 1.098401 1.582066 8 1 0 1.925505 1.500938 0.145694 9 6 0 -0.926687 0.383424 -0.961476 10 1 0 -0.721434 0.279538 -2.022170 11 6 0 -1.308842 -0.782650 -0.244094 12 1 0 -1.671394 -1.621166 -0.848009 13 1 0 -1.944572 -0.642032 0.636502 14 6 0 -0.335034 1.472995 -0.274119 15 1 0 -0.875894 1.859896 0.595408 16 1 0 0.012439 2.305710 -0.900234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087060 0.000000 3 C 1.414725 2.158928 0.000000 4 H 2.141179 2.440222 1.095000 0.000000 5 H 2.128307 3.048233 1.095090 1.807539 0.000000 6 C 1.414721 2.159378 2.437810 3.407076 2.762820 7 H 2.154732 3.072338 2.790159 3.840742 2.663867 8 H 2.143772 2.445563 3.408646 4.272364 3.812570 9 C 2.609167 3.099255 2.575057 3.247486 3.200047 10 H 3.062472 3.185790 3.196369 3.623690 4.023623 11 C 2.586150 3.229706 1.781735 2.290334 2.264881 12 H 3.270326 3.668232 2.322822 2.313221 2.909379 13 H 3.202240 4.042550 2.236709 2.842427 2.170567 14 C 2.579108 3.226085 3.020172 3.962306 3.400149 15 H 3.202901 4.045238 3.409520 4.438110 3.446763 16 H 3.270283 3.673399 3.973294 4.857063 4.437617 6 7 8 9 10 6 C 0.000000 7 H 1.109570 0.000000 8 H 1.094354 1.804994 0.000000 9 C 2.580830 3.217362 3.257248 0.000000 10 H 3.200255 4.039820 3.632870 1.085354 0.000000 11 C 3.034787 3.434106 3.978406 1.421411 2.152869 12 H 3.980395 4.467769 4.865456 2.141459 2.427705 13 H 3.420637 3.473819 4.450922 2.154341 3.068207 14 C 1.782452 2.265823 2.299361 1.417631 2.151587 15 H 2.248718 2.177167 2.859883 2.146262 3.061553 16 H 2.324187 2.902353 2.324101 2.140302 2.429544 11 12 13 14 15 11 C 0.000000 12 H 1.095110 0.000000 13 H 1.095160 1.799195 0.000000 14 C 2.457058 3.418923 2.809480 0.000000 15 H 2.806289 3.851502 2.720919 1.094668 0.000000 16 H 3.422612 4.272982 3.857542 1.098259 1.795782 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 0.035692 -1.302621 -0.410715 2 1 0 0.040741 -1.608522 -1.453834 3 6 0 -1.191968 -0.921087 0.179821 4 1 0 -2.102433 -1.199677 -0.360981 5 1 0 -1.284954 -1.134759 1.249830 6 6 0 1.245056 -0.859406 0.174467 7 1 0 1.377874 -1.060778 1.257496 8 1 0 2.168563 -1.091637 -0.364806 9 6 0 -0.036409 1.305533 -0.401355 10 1 0 -0.044560 1.576125 -1.452405 11 6 0 -1.256006 0.859494 0.176608 12 1 0 -2.168963 1.112557 -0.372695 13 1 0 -1.393975 1.033069 1.249088 14 6 0 1.200245 0.922482 0.176256 15 1 0 1.325687 1.115735 1.246404 16 1 0 2.102361 1.231518 -0.368589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621029 4.4263983 2.6344234 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1982200836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.000557 0.000105 -0.030142 Ang= 3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104873896069 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.002635612 0.000359993 -0.000545672 2 1 0.000504508 -0.000019682 0.000105052 3 6 -0.000157424 -0.004257435 -0.001063151 4 1 0.000578046 -0.000170779 0.001735956 5 1 -0.003698743 -0.000303990 -0.000782781 6 6 0.000853831 0.004930438 0.004617518 7 1 -0.001110284 -0.000974150 -0.007396194 8 1 0.000411880 -0.000506995 0.000768891 9 6 0.000412328 -0.003108552 0.003198074 10 1 -0.001925647 0.000790012 -0.002138522 11 6 0.000644881 0.003828126 -0.001236528 12 1 0.000522954 0.000168497 0.001164916 13 1 0.000603197 0.000103327 0.000162160 14 6 -0.001796072 0.001501873 -0.001687241 15 1 0.001174004 -0.000718702 0.001320684 16 1 0.000346929 -0.001621981 0.001776838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396194 RMS 0.002113682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005002275 RMS 0.001060260 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17218 0.00269 0.00776 0.00964 0.01099 Eigenvalues --- 0.01528 0.02149 0.02326 0.02514 0.02590 Eigenvalues --- 0.03073 0.03178 0.03326 0.03693 0.04204 Eigenvalues --- 0.04884 0.05024 0.05463 0.05647 0.06123 Eigenvalues --- 0.06392 0.07092 0.07248 0.07529 0.08146 Eigenvalues --- 0.09465 0.10637 0.12509 0.16371 0.18408 Eigenvalues --- 0.21047 0.21356 0.24825 0.26071 0.26290 Eigenvalues --- 0.26444 0.26808 0.27801 0.41389 0.51370 Eigenvalues --- 0.57831 0.68607 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 -0.28246 0.23675 0.23230 -0.22923 -0.19806 D17 A15 D41 A10 R14 1 -0.19717 -0.18394 0.18139 0.17541 -0.17228 RFO step: Lambda0=1.278066833D-06 Lambda=-1.23216950D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02498372 RMS(Int)= 0.00131392 Iteration 2 RMS(Cart)= 0.00110418 RMS(Int)= 0.00075557 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00075557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05425 0.00024 0.00000 0.00106 0.00106 2.05531 R2 2.67344 0.00373 0.00000 -0.00069 -0.00102 2.67242 R3 2.67344 0.00213 0.00000 -0.00353 -0.00340 2.67003 R4 5.78723 0.00241 0.00000 -0.05557 -0.05540 5.73183 R5 2.06925 -0.00037 0.00000 -0.00269 -0.00269 2.06656 R6 2.06942 0.00114 0.00000 0.01517 0.01513 2.08455 R7 4.28000 0.00000 0.00000 -0.01300 -0.01324 4.26677 R8 5.49793 -0.00167 0.00000 -0.10313 -0.10327 5.39466 R9 2.09678 -0.00500 0.00000 -0.04344 -0.04347 2.05331 R10 2.06803 -0.00027 0.00000 -0.00456 -0.00456 2.06347 R11 4.28178 -0.00120 0.00000 -0.04455 -0.04443 4.23736 R12 5.48465 -0.00166 0.00000 -0.07844 -0.07826 5.40639 R13 2.05102 0.00085 0.00000 -0.00926 -0.00923 2.04179 R14 2.68608 -0.00291 0.00000 -0.02749 -0.02739 2.65869 R15 2.67893 -0.00052 0.00000 -0.00697 -0.00699 2.67195 R16 2.06946 0.00054 0.00000 0.00265 0.00287 2.07233 R17 2.06955 -0.00021 0.00000 -0.00382 -0.00382 2.06574 R18 2.06862 0.00021 0.00000 -0.00229 -0.00229 2.06634 R19 2.07541 -0.00068 0.00000 -0.01171 -0.01208 2.06333 A1 2.07199 -0.00004 0.00000 -0.00165 -0.00224 2.06974 A2 2.07271 -0.00007 0.00000 0.00242 0.00190 2.07461 A3 1.50900 0.00085 0.00000 0.02160 0.02194 1.53094 A4 2.07677 0.00017 0.00000 0.01823 0.01775 2.09452 A5 1.43613 -0.00049 0.00000 0.02571 0.02502 1.46114 A6 1.43902 -0.00020 0.00000 0.00428 0.00422 1.44324 A7 2.03394 0.00053 0.00000 0.00760 0.00469 2.03862 A8 2.01410 0.00153 0.00000 0.07541 0.07362 2.08772 A9 1.94156 -0.00146 0.00000 0.00668 0.00347 1.94503 A10 0.88164 0.00066 0.00000 0.04441 0.04278 0.92441 A11 0.83681 0.00093 0.00000 0.04964 0.04841 0.88522 A12 2.03668 -0.00009 0.00000 0.01249 0.01162 2.04830 A13 2.03876 0.00026 0.00000 0.01838 0.01694 2.05570 A14 1.91927 -0.00028 0.00000 0.03005 0.02888 1.94815 A15 0.88406 0.00095 0.00000 0.06035 0.06079 0.94485 A16 0.84955 0.00051 0.00000 0.05332 0.05381 0.90336 A17 2.05505 -0.00002 0.00000 0.01760 0.01726 2.07232 A18 2.05837 -0.00068 0.00000 -0.01622 -0.01615 2.04223 A19 2.09211 0.00085 0.00000 0.00952 0.00935 2.10146 A20 0.97164 -0.00009 0.00000 0.01778 0.01734 0.98898 A21 2.07139 0.00206 0.00000 0.02219 0.02107 2.09246 A22 1.23863 -0.00112 0.00000 -0.02706 -0.02678 1.21185 A23 2.02509 -0.00007 0.00000 0.02483 0.02408 2.04918 A24 2.04491 0.00013 0.00000 0.01820 0.01785 2.06276 A25 1.92789 -0.00006 0.00000 0.00871 0.00735 1.93524 A26 2.09362 -0.00059 0.00000 -0.02593 -0.02567 2.06795 A27 1.24405 -0.00082 0.00000 -0.03407 -0.03355 1.21050 A28 2.03822 0.00044 0.00000 0.02936 0.02813 2.06635 A29 2.02459 0.00028 0.00000 0.02280 0.02146 2.04604 A30 1.91897 0.00051 0.00000 0.01488 0.01348 1.93246 D1 0.26947 0.00023 0.00000 -0.10050 -0.10082 0.16865 D2 2.59547 0.00025 0.00000 0.00403 0.00473 2.60020 D3 3.03661 0.00036 0.00000 -0.04474 -0.04519 2.99142 D4 -0.92057 0.00039 0.00000 0.05979 0.06036 -0.86021 D5 1.69446 0.00094 0.00000 -0.06031 -0.06086 1.63361 D6 -2.26272 0.00096 0.00000 0.04421 0.04469 -2.21803 D7 -2.59442 0.00038 0.00000 -0.02484 -0.02479 -2.61921 D8 -0.27265 0.00012 0.00000 0.05942 0.05960 -0.21305 D9 0.92178 0.00024 0.00000 -0.07974 -0.07970 0.84208 D10 -3.03963 -0.00002 0.00000 0.00451 0.00469 -3.03494 D11 2.26226 -0.00050 0.00000 -0.05184 -0.05225 2.21001 D12 -1.69914 -0.00076 0.00000 0.03241 0.03214 -1.66701 D13 3.13907 0.00013 0.00000 -0.02459 -0.02464 3.11443 D14 1.05139 0.00026 0.00000 -0.01497 -0.01545 1.03594 D15 -1.05613 -0.00007 0.00000 -0.02680 -0.02719 -1.08332 D16 2.01773 -0.00162 0.00000 -0.03311 -0.03418 1.98355 D17 2.47342 -0.00129 0.00000 -0.02648 -0.02748 2.44594 D18 -1.89775 -0.00078 0.00000 0.06422 0.06446 -1.83328 D19 -1.44205 -0.00045 0.00000 0.07085 0.07116 -1.37090 D20 -1.23018 0.00012 0.00000 0.04660 0.04681 -1.18337 D21 3.11203 0.00080 0.00000 0.04141 0.04201 -3.12915 D22 -2.01135 0.00047 0.00000 0.04217 0.04274 -1.96861 D23 -2.47111 0.00082 0.00000 0.05710 0.05662 -2.41449 D24 1.89748 0.00048 0.00000 -0.03210 -0.03197 1.86551 D25 1.43772 0.00083 0.00000 -0.01717 -0.01809 1.41963 D26 1.21311 0.00053 0.00000 -0.02600 -0.02574 1.18737 D27 -3.13765 0.00072 0.00000 -0.00473 -0.00437 3.14116 D28 -1.36653 -0.00026 0.00000 -0.00818 -0.00813 -1.37467 D29 1.36198 0.00031 0.00000 0.02162 0.02139 1.38337 D30 2.19671 0.00053 0.00000 -0.02301 -0.02302 2.17370 D31 -0.32384 0.00012 0.00000 0.02667 0.02704 -0.29680 D32 -2.65316 0.00014 0.00000 -0.03753 -0.03779 -2.69095 D33 -0.52354 0.00033 0.00000 -0.04718 -0.04745 -0.57100 D34 -3.04410 -0.00008 0.00000 0.00251 0.00260 -3.04149 D35 0.90977 -0.00006 0.00000 -0.06170 -0.06222 0.84754 D36 -2.19440 0.00011 0.00000 0.03055 0.03061 -2.16379 D37 2.64240 0.00115 0.00000 0.06871 0.06959 2.71198 D38 0.33552 -0.00046 0.00000 -0.01317 -0.01338 0.32214 D39 0.52507 0.00047 0.00000 0.06278 0.06244 0.58751 D40 -0.92132 0.00151 0.00000 0.10094 0.10142 -0.81990 D41 3.05499 -0.00010 0.00000 0.01906 0.01845 3.07344 Item Value Threshold Converged? Maximum Force 0.005002 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.101748 0.001800 NO RMS Displacement 0.024797 0.001200 NO Predicted change in Energy=-6.884542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228729 -0.525824 0.196447 2 1 0 1.918329 -0.848016 -0.580450 3 6 0 0.180888 -1.396862 0.574919 4 1 0 0.218651 -2.415278 0.178296 5 1 0 -0.192407 -1.381913 1.612823 6 6 0 1.155685 0.848402 0.516625 7 1 0 0.893274 1.109868 1.538097 8 1 0 1.932465 1.505405 0.120026 9 6 0 -0.918639 0.379463 -0.958865 10 1 0 -0.688691 0.283094 -2.010176 11 6 0 -1.316836 -0.766137 -0.245800 12 1 0 -1.650163 -1.633113 -0.828761 13 1 0 -1.939706 -0.630986 0.642301 14 6 0 -0.364311 1.488586 -0.279324 15 1 0 -0.868104 1.851857 0.620609 16 1 0 -0.012951 2.323433 -0.889038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087623 0.000000 3 C 1.414185 2.157501 0.000000 4 H 2.142574 2.433292 1.093576 0.000000 5 H 2.181430 3.090420 1.103094 1.815126 0.000000 6 C 1.412921 2.159405 2.448436 3.412347 2.827244 7 H 2.141972 3.061419 2.778291 3.838077 2.719055 8 H 2.151041 2.455495 3.420249 4.279289 3.883314 9 C 2.601053 3.114207 2.591676 3.224460 3.200537 10 H 3.033155 3.181206 3.203301 3.590806 4.018042 11 C 2.594847 3.253457 1.820596 2.292868 2.257875 12 H 3.250409 3.662263 2.319241 2.262391 2.854730 13 H 3.201379 4.052981 2.255665 2.838575 2.135149 14 C 2.611892 3.280371 3.058232 3.973590 3.442315 15 H 3.198435 4.061534 3.414183 4.425508 3.449394 16 H 3.292159 3.726011 4.002666 4.862944 4.474494 6 7 8 9 10 6 C 0.000000 7 H 1.086567 0.000000 8 H 1.091939 1.802025 0.000000 9 C 2.588397 3.170385 3.249699 0.000000 10 H 3.178997 3.971953 3.591971 1.080471 0.000000 11 C 3.049818 3.403861 3.981418 1.406919 2.146736 12 H 3.980046 4.426628 4.856513 2.145348 2.447861 13 H 3.433050 3.443661 4.453161 2.151119 3.071842 14 C 1.831328 2.242313 2.331297 1.413934 2.134076 15 H 2.261295 2.120091 2.865972 2.159916 3.068262 16 H 2.348897 2.860938 2.339235 2.145732 2.424161 11 12 13 14 15 11 C 0.000000 12 H 1.096630 0.000000 13 H 1.093140 1.803362 0.000000 14 C 2.447898 3.420570 2.797114 0.000000 15 H 2.793907 3.854518 2.704313 1.093458 0.000000 16 H 3.414574 4.282330 3.845253 1.091867 1.797971 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 -0.043808 -1.306898 -0.401809 2 1 0 -0.064514 -1.648645 -1.434139 3 6 0 -1.251275 -0.870032 0.190721 4 1 0 -2.171044 -1.052730 -0.371911 5 1 0 -1.407468 -1.006477 1.274143 6 6 0 1.195869 -0.947569 0.173019 7 1 0 1.310094 -1.091371 1.243955 8 1 0 2.105091 -1.216966 -0.368342 9 6 0 0.041193 1.292724 -0.416564 10 1 0 0.069296 1.529539 -1.470389 11 6 0 -1.192160 0.949448 0.166895 12 1 0 -2.102303 1.208564 -0.387267 13 1 0 -1.324067 1.126727 1.237469 14 6 0 1.254783 0.882789 0.182068 15 1 0 1.378344 1.027569 1.258833 16 1 0 2.178955 1.121017 -0.348335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5026855 4.4129659 2.6131119 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 145.9933259735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 0.004480 0.001257 0.029697 Ang= 3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105179356897 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.002586525 -0.000752073 0.006772241 2 1 -0.000809616 0.000402316 -0.000807886 3 6 -0.004201208 -0.000289246 -0.002424393 4 1 0.002515207 -0.000868775 0.003283658 5 1 0.003268110 0.001722517 -0.005606842 6 6 -0.001152742 -0.000705450 -0.004359118 7 1 -0.000866827 0.001326520 0.002995046 8 1 0.000413464 -0.001087030 0.000838830 9 6 -0.000167477 0.008108151 0.001916951 10 1 -0.001405529 -0.000928821 -0.005443871 11 6 -0.000662211 -0.006285683 0.002008315 12 1 -0.000604227 0.002347693 0.000713654 13 1 0.000284218 0.000513818 0.000039626 14 6 0.000311935 -0.002012641 -0.000086404 15 1 0.000055105 -0.000963635 -0.000337059 16 1 0.000435273 -0.000527662 0.000497251 ------------------------------------------------------------------- Cartesian Forces: Max 0.008108151 RMS 0.002638114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004640210 RMS 0.001253928 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17276 0.00041 0.00808 0.00931 0.01206 Eigenvalues --- 0.01562 0.02247 0.02362 0.02571 0.02584 Eigenvalues --- 0.03140 0.03283 0.03507 0.03914 0.04329 Eigenvalues --- 0.04970 0.05177 0.05509 0.05747 0.06140 Eigenvalues --- 0.06709 0.07382 0.07578 0.07801 0.08347 Eigenvalues --- 0.09573 0.10948 0.12839 0.17487 0.18778 Eigenvalues --- 0.21126 0.21476 0.24899 0.26081 0.26303 Eigenvalues --- 0.26451 0.26832 0.27821 0.41540 0.51538 Eigenvalues --- 0.58333 0.68713 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.28223 -0.23693 -0.23125 0.23040 0.19674 D23 A15 D41 R15 R14 1 0.19527 0.18682 -0.18304 -0.17433 0.17174 RFO step: Lambda0=9.069063570D-09 Lambda=-1.81285126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04142092 RMS(Int)= 0.00241152 Iteration 2 RMS(Cart)= 0.00241181 RMS(Int)= 0.00065013 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00065012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 -0.00006 0.00000 0.00001 0.00001 2.05532 R2 2.67242 -0.00218 0.00000 -0.01578 -0.01568 2.65674 R3 2.67003 -0.00164 0.00000 -0.01055 -0.01103 2.65901 R4 5.73183 0.00377 0.00000 0.22130 0.22035 5.95218 R5 2.06656 -0.00030 0.00000 0.00084 0.00084 2.06740 R6 2.08455 -0.00464 0.00000 -0.05795 -0.05848 2.02606 R7 4.26677 -0.00164 0.00000 0.01328 0.01448 4.28125 R8 5.39466 0.00028 0.00000 0.01014 0.00974 5.40439 R9 2.05331 0.00310 0.00000 0.02498 0.02442 2.07774 R10 2.06347 -0.00066 0.00000 -0.00203 -0.00203 2.06144 R11 4.23736 -0.00008 0.00000 -0.01087 -0.01063 4.22672 R12 5.40639 -0.00095 0.00000 -0.02552 -0.02551 5.38088 R13 2.04179 0.00309 0.00000 0.01258 0.01371 2.05551 R14 2.65869 0.00367 0.00000 0.01963 0.01990 2.67860 R15 2.67195 -0.00198 0.00000 0.00227 0.00277 2.67472 R16 2.07233 -0.00177 0.00000 -0.01079 -0.01065 2.06168 R17 2.06574 -0.00007 0.00000 -0.00195 -0.00195 2.06379 R18 2.06634 -0.00062 0.00000 -0.00077 -0.00077 2.06556 R19 2.06333 0.00009 0.00000 0.01121 0.01130 2.07463 A1 2.06974 -0.00046 0.00000 -0.00899 -0.00934 2.06040 A2 2.07461 0.00013 0.00000 0.00866 0.00746 2.08207 A3 1.53094 -0.00010 0.00000 0.11070 0.11131 1.64225 A4 2.09452 0.00026 0.00000 0.02039 0.01942 2.11395 A5 1.46114 0.00003 0.00000 -0.03623 -0.03617 1.42497 A6 1.44324 -0.00014 0.00000 -0.00852 -0.00878 1.43446 A7 2.03862 0.00118 0.00000 0.01777 0.01530 2.05392 A8 2.08772 -0.00259 0.00000 -0.04225 -0.04331 2.04441 A9 1.94503 -0.00014 0.00000 -0.03372 -0.03444 1.91059 A10 0.92441 0.00099 0.00000 -0.00253 -0.00321 0.92120 A11 0.88522 0.00062 0.00000 -0.01322 -0.01379 0.87143 A12 2.04830 -0.00015 0.00000 0.01140 0.01179 2.06009 A13 2.05570 -0.00050 0.00000 -0.00428 -0.00424 2.05146 A14 1.94815 0.00015 0.00000 -0.00696 -0.00728 1.94087 A15 0.94485 -0.00056 0.00000 0.00283 0.00290 0.94775 A16 0.90336 -0.00038 0.00000 -0.00510 -0.00510 0.89826 A17 2.07232 -0.00052 0.00000 0.00562 0.00450 2.07681 A18 2.04223 0.00120 0.00000 0.02283 0.02293 2.06516 A19 2.10146 -0.00085 0.00000 -0.00161 -0.00330 2.09816 A20 0.98898 -0.00078 0.00000 -0.07602 -0.07560 0.91338 A21 2.09246 -0.00249 0.00000 -0.00771 -0.00807 2.08439 A22 1.21185 0.00118 0.00000 0.05143 0.05150 1.26334 A23 2.04918 0.00017 0.00000 -0.03118 -0.03177 2.01741 A24 2.06276 -0.00077 0.00000 0.00087 0.00111 2.06388 A25 1.93524 0.00034 0.00000 0.01987 0.01980 1.95504 A26 2.06795 0.00159 0.00000 0.01986 0.02019 2.08813 A27 1.21050 -0.00091 0.00000 0.00242 0.00197 1.21247 A28 2.06635 -0.00064 0.00000 -0.00017 -0.00039 2.06596 A29 2.04604 -0.00018 0.00000 -0.00365 -0.00350 2.04255 A30 1.93246 0.00047 0.00000 -0.00110 -0.00113 1.93132 D1 0.16865 0.00186 0.00000 -0.05133 -0.05075 0.11790 D2 2.60020 -0.00040 0.00000 -0.14815 -0.14755 2.45265 D3 2.99142 0.00163 0.00000 0.02020 0.01979 3.01121 D4 -0.86021 -0.00063 0.00000 -0.07662 -0.07701 -0.93722 D5 1.63361 0.00183 0.00000 0.05735 0.05859 1.69220 D6 -2.21803 -0.00042 0.00000 -0.03946 -0.03821 -2.25624 D7 -2.61921 0.00000 0.00000 0.08688 0.08728 -2.53193 D8 -0.21305 -0.00062 0.00000 0.08429 0.08468 -0.12837 D9 0.84208 0.00034 0.00000 0.01834 0.01888 0.86096 D10 -3.03494 -0.00028 0.00000 0.01575 0.01628 -3.01866 D11 2.21001 0.00023 0.00000 -0.03480 -0.03522 2.17480 D12 -1.66701 -0.00039 0.00000 -0.03740 -0.03782 -1.70483 D13 3.11443 0.00057 0.00000 0.01913 0.01802 3.13245 D14 1.03594 0.00103 0.00000 0.04076 0.04092 1.07686 D15 -1.08332 0.00074 0.00000 0.01012 0.01010 -1.07322 D16 1.98355 0.00062 0.00000 0.02808 0.02699 2.01054 D17 2.44594 -0.00057 0.00000 0.02540 0.02464 2.47058 D18 -1.83328 -0.00096 0.00000 -0.04432 -0.04314 -1.87642 D19 -1.37090 -0.00214 0.00000 -0.04700 -0.04549 -1.41638 D20 -1.18337 -0.00037 0.00000 0.03357 0.03413 -1.14924 D21 -3.12915 -0.00047 0.00000 0.00702 0.00730 -3.12184 D22 -1.96861 -0.00008 0.00000 -0.00041 -0.00013 -1.96874 D23 -2.41449 -0.00051 0.00000 -0.00774 -0.00739 -2.42188 D24 1.86551 0.00075 0.00000 0.00155 0.00173 1.86724 D25 1.41963 0.00032 0.00000 -0.00577 -0.00553 1.41410 D26 1.18737 0.00068 0.00000 0.02121 0.02160 1.20897 D27 3.14116 -0.00075 0.00000 0.01834 0.01836 -3.12367 D28 -1.37467 -0.00011 0.00000 -0.04794 -0.04735 -1.42202 D29 1.38337 -0.00076 0.00000 0.02488 0.02608 1.40945 D30 2.17370 -0.00079 0.00000 0.05760 0.05743 2.23112 D31 -0.29680 -0.00103 0.00000 0.11233 0.11197 -0.18483 D32 -2.69095 -0.00084 0.00000 0.11828 0.11823 -2.57273 D33 -0.57100 -0.00058 0.00000 -0.02331 -0.02336 -0.59436 D34 -3.04149 -0.00082 0.00000 0.03142 0.03118 -3.01031 D35 0.84754 -0.00063 0.00000 0.03737 0.03744 0.88498 D36 -2.16379 -0.00063 0.00000 -0.11855 -0.11939 -2.28318 D37 2.71198 0.00005 0.00000 -0.13054 -0.13089 2.58109 D38 0.32214 0.00032 0.00000 -0.12349 -0.12374 0.19841 D39 0.58751 -0.00121 0.00000 -0.04266 -0.04313 0.54438 D40 -0.81990 -0.00053 0.00000 -0.05465 -0.05463 -0.87453 D41 3.07344 -0.00026 0.00000 -0.04760 -0.04748 3.02596 Item Value Threshold Converged? Maximum Force 0.004640 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.231001 0.001800 NO RMS Displacement 0.042630 0.001200 NO Predicted change in Energy=-1.132136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230674 -0.522193 0.213285 2 1 0 1.984909 -0.867300 -0.490256 3 6 0 0.187138 -1.402624 0.548542 4 1 0 0.247428 -2.428513 0.173306 5 1 0 -0.132826 -1.414618 1.571760 6 6 0 1.153551 0.848287 0.522677 7 1 0 0.874022 1.131752 1.547563 8 1 0 1.938737 1.498114 0.133835 9 6 0 -0.941883 0.384970 -0.958897 10 1 0 -0.810931 0.310252 -2.036125 11 6 0 -1.338444 -0.766430 -0.233510 12 1 0 -1.660689 -1.615991 -0.837391 13 1 0 -1.966413 -0.630202 0.649554 14 6 0 -0.357393 1.484488 -0.286002 15 1 0 -0.863512 1.881223 0.597853 16 1 0 0.031842 2.300763 -0.908464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087630 0.000000 3 C 1.405888 2.144213 0.000000 4 H 2.145327 2.428279 1.094023 0.000000 5 H 2.121558 3.006038 1.072146 1.768687 0.000000 6 C 1.407085 2.158803 2.449739 3.417680 2.806436 7 H 2.154769 3.063166 2.809433 3.867388 2.738307 8 H 2.142266 2.446794 3.413848 4.275568 3.852662 9 C 2.630011 3.217750 2.596643 3.257611 3.208943 10 H 3.149756 3.404858 3.257390 3.674580 4.056087 11 C 2.619093 3.334782 1.828592 2.333026 2.265538 12 H 3.265011 3.737837 2.319656 2.307079 2.859883 13 H 3.228523 4.119263 2.290114 2.891683 2.197229 14 C 2.607300 3.325508 3.054241 3.986019 3.450583 15 H 3.210906 4.105102 3.448180 4.470822 3.513540 16 H 3.265671 3.745129 3.982720 4.856208 4.470200 6 7 8 9 10 6 C 0.000000 7 H 1.099491 0.000000 8 H 1.090867 1.807337 0.000000 9 C 2.607789 3.183949 3.275839 0.000000 10 H 3.270496 4.044348 3.698705 1.087728 0.000000 11 C 3.064176 3.416185 4.000377 1.417452 2.164933 12 H 3.980251 4.434282 4.857654 2.129623 2.422698 13 H 3.454881 3.461065 4.477264 2.160405 3.071231 14 C 1.828022 2.236686 2.334237 1.415399 2.155797 15 H 2.267411 2.117234 2.866128 2.160644 3.067337 16 H 2.327248 2.847441 2.316653 2.149639 2.438037 11 12 13 14 15 11 C 0.000000 12 H 1.090994 0.000000 13 H 1.092110 1.810042 0.000000 14 C 2.455982 3.408164 2.817112 0.000000 15 H 2.815455 3.863408 2.743413 1.093048 0.000000 16 H 3.426503 4.267397 3.874403 1.097848 1.801851 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 0.022337 -1.318707 -0.385620 2 1 0 0.020004 -1.756799 -1.381115 3 6 0 -1.209389 -0.926026 0.166807 4 1 0 -2.118733 -1.183643 -0.384203 5 1 0 -1.359105 -1.114639 1.211559 6 6 0 1.240115 -0.893441 0.176567 7 1 0 1.376705 -1.008881 1.261415 8 1 0 2.156497 -1.133747 -0.364254 9 6 0 -0.023698 1.310783 -0.410578 10 1 0 -0.029672 1.647098 -1.444991 11 6 0 -1.242807 0.902160 0.186054 12 1 0 -2.144912 1.123286 -0.386291 13 1 0 -1.381353 1.082062 1.254297 14 6 0 1.212882 0.934348 0.166067 15 1 0 1.361868 1.108135 1.234877 16 1 0 2.122062 1.182419 -0.397070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511287 4.4212597 2.5826270 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 145.7367918922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.000104 -0.000992 -0.023344 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105854855078 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 0.012041679 -0.001029489 0.001266291 2 1 -0.001335999 0.002089361 -0.003986993 3 6 -0.008511368 -0.004579709 -0.006714409 4 1 0.001445022 0.000506904 -0.000758713 5 1 -0.007207400 0.002111790 0.009670473 6 6 -0.005053785 0.004736047 0.001686797 7 1 0.000330490 -0.001179197 -0.002693037 8 1 0.000928677 -0.000399238 0.000869711 9 6 -0.003632946 0.004890151 0.004897286 10 1 0.001376140 -0.001338810 0.000488614 11 6 0.008619027 0.000494982 -0.003401303 12 1 -0.002743180 -0.001021154 0.001042737 13 1 0.002866760 -0.000426404 0.000556176 14 6 0.002065523 -0.001031504 -0.004475121 15 1 0.001004663 -0.002018406 0.000289869 16 1 -0.002193304 -0.001805324 0.001261624 ------------------------------------------------------------------- Cartesian Forces: Max 0.012041679 RMS 0.003905327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009810368 RMS 0.002095662 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17250 -0.00330 0.00852 0.00941 0.01223 Eigenvalues --- 0.01742 0.02280 0.02408 0.02555 0.02926 Eigenvalues --- 0.03142 0.03483 0.03611 0.03972 0.04428 Eigenvalues --- 0.05045 0.05376 0.05500 0.05685 0.06167 Eigenvalues --- 0.06764 0.07305 0.07437 0.07921 0.08238 Eigenvalues --- 0.09590 0.11059 0.12769 0.17435 0.18949 Eigenvalues --- 0.21238 0.21495 0.24855 0.26082 0.26302 Eigenvalues --- 0.26451 0.26845 0.27818 0.41463 0.51609 Eigenvalues --- 0.58749 0.68658 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.27791 -0.24085 -0.23256 0.22881 0.19830 D17 A15 D41 R15 D38 1 0.19642 0.18788 -0.18219 -0.17464 -0.17202 RFO step: Lambda0=6.443323368D-05 Lambda=-4.21187522D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.05098511 RMS(Int)= 0.00217372 Iteration 2 RMS(Cart)= 0.00163033 RMS(Int)= 0.00124817 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00124817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 0.00099 0.00000 -0.00153 -0.00153 2.05380 R2 2.65674 0.00892 0.00000 0.00903 0.00879 2.66553 R3 2.65901 0.00207 0.00000 0.00527 0.00488 2.66389 R4 5.95218 -0.00113 0.00000 0.17872 0.17533 6.12751 R5 2.06740 -0.00014 0.00000 0.00242 0.00242 2.06982 R6 2.02606 0.00981 0.00000 0.07401 0.07263 2.09869 R7 4.28125 -0.00169 0.00000 -0.05462 -0.05053 4.23072 R8 5.40439 -0.00134 0.00000 -0.05967 -0.06229 5.34210 R9 2.07774 -0.00343 0.00000 0.00550 0.00415 2.08189 R10 2.06144 0.00012 0.00000 0.00214 0.00214 2.06358 R11 4.22672 -0.00061 0.00000 -0.03408 -0.03125 4.19547 R12 5.38088 -0.00034 0.00000 0.02165 0.02057 5.40145 R13 2.05551 0.00022 0.00000 -0.00992 -0.00664 2.04887 R14 2.67860 -0.00178 0.00000 0.00276 0.00392 2.68251 R15 2.67472 -0.00437 0.00000 0.00468 0.00583 2.68055 R16 2.06168 0.00169 0.00000 0.02355 0.02569 2.08737 R17 2.06379 -0.00125 0.00000 -0.00142 -0.00142 2.06237 R18 2.06556 -0.00096 0.00000 -0.00242 -0.00242 2.06314 R19 2.07463 -0.00239 0.00000 -0.00662 -0.00593 2.06870 A1 2.06040 0.00203 0.00000 0.01443 0.01439 2.07479 A2 2.08207 0.00026 0.00000 -0.00798 -0.00870 2.07337 A3 1.64225 -0.00125 0.00000 0.05662 0.05801 1.70026 A4 2.11395 -0.00288 0.00000 0.00315 0.00283 2.11677 A5 1.42497 -0.00130 0.00000 -0.02081 -0.02155 1.40343 A6 1.43446 -0.00021 0.00000 0.00484 0.00339 1.43785 A7 2.05392 -0.00210 0.00000 -0.02398 -0.02447 2.02945 A8 2.04441 0.00130 0.00000 0.03153 0.03111 2.07552 A9 1.91059 0.00112 0.00000 0.01521 0.01562 1.92621 A10 0.92120 -0.00278 0.00000 -0.03103 -0.03081 0.89039 A11 0.87143 -0.00104 0.00000 0.01954 0.02042 0.89185 A12 2.06009 0.00023 0.00000 0.01722 0.01773 2.07782 A13 2.05146 -0.00016 0.00000 -0.01305 -0.01355 2.03791 A14 1.94087 -0.00043 0.00000 0.01278 0.01260 1.95346 A15 0.94775 -0.00090 0.00000 -0.04083 -0.04019 0.90755 A16 0.89826 -0.00077 0.00000 -0.02646 -0.02523 0.87303 A17 2.07681 0.00042 0.00000 0.01240 0.01216 2.08898 A18 2.06516 -0.00019 0.00000 0.02113 0.02238 2.08754 A19 2.09816 -0.00026 0.00000 -0.01686 -0.01936 2.07880 A20 0.91338 -0.00013 0.00000 -0.10528 -0.10400 0.80939 A21 2.08439 0.00411 0.00000 0.07047 0.07007 2.15446 A22 1.26334 -0.00465 0.00000 -0.08583 -0.08500 1.17835 A23 2.01741 0.00111 0.00000 0.02709 0.02417 2.04158 A24 2.06388 -0.00079 0.00000 -0.00743 -0.00535 2.05853 A25 1.95504 -0.00135 0.00000 -0.03143 -0.03114 1.92390 A26 2.08813 0.00028 0.00000 0.03324 0.03286 2.12099 A27 1.21247 -0.00126 0.00000 -0.06701 -0.06700 1.14547 A28 2.06596 -0.00104 0.00000 -0.00897 -0.00855 2.05740 A29 2.04255 -0.00030 0.00000 -0.01131 -0.01301 2.02954 A30 1.93132 0.00076 0.00000 -0.00593 -0.00589 1.92544 D1 0.11790 0.00169 0.00000 -0.09296 -0.09274 0.02515 D2 2.45265 0.00259 0.00000 -0.05843 -0.05842 2.39423 D3 3.01121 -0.00095 0.00000 -0.05033 -0.05106 2.96015 D4 -0.93722 -0.00005 0.00000 -0.01580 -0.01673 -0.95395 D5 1.69220 -0.00072 0.00000 -0.04145 -0.03987 1.65233 D6 -2.25624 0.00018 0.00000 -0.00693 -0.00554 -2.26178 D7 -2.53193 -0.00105 0.00000 0.04937 0.04889 -2.48304 D8 -0.12837 -0.00173 0.00000 0.07762 0.07717 -0.05120 D9 0.86096 0.00138 0.00000 0.00308 0.00402 0.86498 D10 -3.01866 0.00070 0.00000 0.03132 0.03230 -2.98636 D11 2.17480 0.00054 0.00000 -0.01977 -0.02065 2.15415 D12 -1.70483 -0.00013 0.00000 0.00848 0.00764 -1.69720 D13 3.13245 0.00103 0.00000 0.03620 0.03559 -3.11515 D14 1.07686 -0.00117 0.00000 0.02895 0.02893 1.10579 D15 -1.07322 0.00144 0.00000 0.02154 0.02118 -1.05204 D16 2.01054 -0.00066 0.00000 0.00595 0.00742 2.01796 D17 2.47058 0.00101 0.00000 0.03127 0.02990 2.50047 D18 -1.87642 -0.00125 0.00000 0.01991 0.02190 -1.85451 D19 -1.41638 0.00042 0.00000 0.04522 0.04438 -1.37200 D20 -1.14924 -0.00234 0.00000 0.01745 0.01522 -1.13402 D21 -3.12184 0.00122 0.00000 0.07446 0.07601 -3.04583 D22 -1.96874 -0.00014 0.00000 -0.00470 -0.00450 -1.97324 D23 -2.42188 0.00033 0.00000 -0.00749 -0.00750 -2.42938 D24 1.86724 0.00041 0.00000 -0.02077 -0.02094 1.84630 D25 1.41410 0.00088 0.00000 -0.02356 -0.02394 1.39016 D26 1.20897 0.00164 0.00000 0.05828 0.05995 1.26892 D27 -3.12367 -0.00020 0.00000 0.01095 0.01057 -3.11310 D28 -1.42202 0.00030 0.00000 -0.03149 -0.03216 -1.45418 D29 1.40945 0.00017 0.00000 0.02375 0.02435 1.43380 D30 2.23112 0.00345 0.00000 0.15026 0.15187 2.38300 D31 -0.18483 -0.00261 0.00000 0.04578 0.04535 -0.13949 D32 -2.57273 -0.00075 0.00000 0.07372 0.07404 -2.49869 D33 -0.59436 0.00357 0.00000 0.08693 0.08810 -0.50626 D34 -3.01031 -0.00249 0.00000 -0.01754 -0.01843 -3.02874 D35 0.88498 -0.00063 0.00000 0.01040 0.01027 0.89525 D36 -2.28318 -0.00093 0.00000 -0.18338 -0.18467 -2.46785 D37 2.58109 0.00102 0.00000 -0.11120 -0.11154 2.46956 D38 0.19841 0.00145 0.00000 -0.07421 -0.07425 0.12416 D39 0.54438 -0.00094 0.00000 -0.12197 -0.12277 0.42161 D40 -0.87453 0.00101 0.00000 -0.04980 -0.04963 -0.92416 D41 3.02596 0.00144 0.00000 -0.01280 -0.01234 3.01362 Item Value Threshold Converged? Maximum Force 0.009810 0.000450 NO RMS Force 0.002096 0.000300 NO Maximum Displacement 0.216675 0.001800 NO RMS Displacement 0.051090 0.001200 NO Predicted change in Energy=-2.218027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212615 -0.506146 0.225508 2 1 0 2.005117 -0.838377 -0.439883 3 6 0 0.167157 -1.399632 0.539069 4 1 0 0.236844 -2.400753 0.100218 5 1 0 -0.189280 -1.461899 1.589049 6 6 0 1.126597 0.863361 0.548341 7 1 0 0.838654 1.154847 1.571003 8 1 0 1.904043 1.514017 0.142530 9 6 0 -0.934014 0.379792 -0.976798 10 1 0 -0.925591 0.340802 -2.060278 11 6 0 -1.292255 -0.775889 -0.234427 12 1 0 -1.681392 -1.637559 -0.805573 13 1 0 -1.871027 -0.637057 0.680349 14 6 0 -0.301445 1.459897 -0.309469 15 1 0 -0.786039 1.863601 0.581680 16 1 0 0.066227 2.272975 -0.943589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086822 0.000000 3 C 1.410539 2.156722 0.000000 4 H 2.134798 2.420644 1.095304 0.000000 5 H 2.176699 3.052986 1.110578 1.810979 0.000000 6 C 1.409670 2.155063 2.457996 3.412757 2.867305 7 H 2.170046 3.062229 2.835694 3.894570 2.811465 8 H 2.136824 2.425527 3.415167 4.255205 3.915418 9 C 2.615041 3.226562 2.583946 3.203483 3.245000 10 H 3.242539 3.550379 3.313579 3.679010 4.136359 11 C 2.560991 3.304357 1.765569 2.256173 2.238801 12 H 3.273912 3.789825 2.298218 2.254452 2.826919 13 H 3.119754 4.039795 2.180751 2.808967 2.081916 14 C 2.538484 3.258727 3.019356 3.919466 3.486237 15 H 3.120445 4.016818 3.399866 4.411668 3.525602 16 H 3.225601 3.700477 3.961881 4.791907 4.519826 6 7 8 9 10 6 C 0.000000 7 H 1.101686 0.000000 8 H 1.091998 1.817853 0.000000 9 C 2.608832 3.199117 3.254832 0.000000 10 H 3.359975 4.118425 3.773013 1.084214 0.000000 11 C 3.025013 3.395304 3.949948 1.419524 2.171444 12 H 3.996559 4.449301 4.866897 2.158147 2.461592 13 H 3.354762 3.368465 4.378074 2.158266 3.059591 14 C 1.769462 2.220148 2.251980 1.418485 2.169623 15 H 2.158649 2.029955 2.748018 2.156952 3.052594 16 H 2.310249 2.858325 2.265665 2.141432 2.442128 11 12 13 14 15 11 C 0.000000 12 H 1.104587 0.000000 13 H 1.091361 1.801369 0.000000 14 C 2.446645 3.427041 2.800098 0.000000 15 H 2.808771 3.870950 2.727678 1.091766 0.000000 16 H 3.412324 4.285499 3.854662 1.094709 1.794544 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 0.051511 -1.286307 -0.404268 2 1 0 0.084246 -1.734621 -1.393776 3 6 0 -1.199415 -0.928050 0.140209 4 1 0 -2.077926 -1.152304 -0.474299 5 1 0 -1.405815 -1.156128 1.207337 6 6 0 1.257117 -0.857343 0.187063 7 1 0 1.400351 -0.995607 1.270613 8 1 0 2.174804 -1.048239 -0.373176 9 6 0 -0.050900 1.326644 -0.383283 10 1 0 -0.083090 1.811572 -1.352473 11 6 0 -1.249596 0.835875 0.197511 12 1 0 -2.195207 1.093244 -0.312089 13 1 0 -1.367467 0.924205 1.278886 14 6 0 1.195466 0.910681 0.151174 15 1 0 1.357471 1.033357 1.223861 16 1 0 2.087533 1.215517 -0.405315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940835 4.4293779 2.6253731 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2731422166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.011743 0.000302 -0.008933 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107379804943 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0051 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 0.016675306 -0.004616230 0.012434201 2 1 -0.002973580 0.001178342 -0.005162727 3 6 -0.009432786 -0.006301992 0.000563455 4 1 0.003671152 -0.002105079 0.003366815 5 1 0.003228707 0.002777361 -0.007523611 6 6 -0.002129889 0.003960146 -0.003929306 7 1 0.002057016 -0.002907232 -0.003080016 8 1 0.004950365 -0.000356663 0.004055319 9 6 -0.007799522 0.003842613 0.002848644 10 1 0.003393145 -0.001644063 0.000216311 11 6 0.000648206 -0.004828350 -0.002431103 12 1 0.000325690 0.005476020 0.001407705 13 1 -0.003205528 0.002728233 0.000434945 14 6 -0.003730205 0.001983220 -0.003282352 15 1 -0.004785481 0.000923695 0.000412387 16 1 -0.000892596 -0.000110020 -0.000330667 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675306 RMS 0.004685615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005993359 RMS 0.002483853 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16985 -0.00490 0.00920 0.01004 0.01205 Eigenvalues --- 0.01754 0.02302 0.02388 0.02544 0.02821 Eigenvalues --- 0.03097 0.03474 0.03560 0.04064 0.04676 Eigenvalues --- 0.04972 0.05449 0.05575 0.05814 0.06341 Eigenvalues --- 0.06762 0.07407 0.07578 0.07803 0.09040 Eigenvalues --- 0.09497 0.11719 0.12664 0.17492 0.19311 Eigenvalues --- 0.21210 0.21550 0.24822 0.26084 0.26303 Eigenvalues --- 0.26437 0.26934 0.27805 0.41164 0.51469 Eigenvalues --- 0.58303 0.68547 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.26867 -0.23766 -0.23127 0.22736 0.20363 D23 A15 D41 D38 R15 1 0.20022 0.18293 -0.17883 -0.17717 -0.17551 RFO step: Lambda0=9.233950680D-05 Lambda=-5.30465442D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04723749 RMS(Int)= 0.00179027 Iteration 2 RMS(Cart)= 0.00190766 RMS(Int)= 0.00065250 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00065250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 0.00063 0.00000 -0.00042 -0.00042 2.05338 R2 2.66553 0.00560 0.00000 -0.00661 -0.00642 2.65912 R3 2.66389 0.00267 0.00000 0.00591 0.00606 2.66995 R4 6.12751 0.00547 0.00000 0.21657 0.21621 6.34372 R5 2.06982 0.00081 0.00000 0.00689 0.00689 2.07671 R6 2.09869 -0.00581 0.00000 -0.00464 -0.00474 2.09394 R7 4.23072 0.00081 0.00000 -0.00255 -0.00263 4.22809 R8 5.34210 0.00007 0.00000 0.00997 0.01020 5.35230 R9 2.08189 -0.00227 0.00000 -0.01461 -0.01456 2.06733 R10 2.06358 0.00180 0.00000 0.00614 0.00614 2.06971 R11 4.19547 0.00322 0.00000 0.01600 0.01629 4.21176 R12 5.40145 0.00115 0.00000 0.07968 0.07948 5.48093 R13 2.04887 -0.00164 0.00000 -0.02593 -0.02569 2.02317 R14 2.68251 -0.00170 0.00000 0.00796 0.00783 2.69034 R15 2.68055 -0.00221 0.00000 0.01211 0.01214 2.69269 R16 2.08737 -0.00427 0.00000 0.00326 0.00308 2.09044 R17 2.06237 0.00241 0.00000 0.00964 0.00964 2.07201 R18 2.06314 0.00280 0.00000 0.00893 0.00893 2.07207 R19 2.06870 -0.00034 0.00000 -0.00536 -0.00498 2.06372 A1 2.07479 0.00081 0.00000 0.01463 0.01506 2.08984 A2 2.07337 0.00065 0.00000 -0.00730 -0.00653 2.06684 A3 1.70026 0.00141 0.00000 0.07781 0.07777 1.77803 A4 2.11677 -0.00220 0.00000 -0.01329 -0.01502 2.10175 A5 1.40343 -0.00245 0.00000 -0.05060 -0.05020 1.35323 A6 1.43785 -0.00273 0.00000 -0.05294 -0.05349 1.38436 A7 2.02945 0.00016 0.00000 -0.00720 -0.00691 2.02254 A8 2.07552 -0.00067 0.00000 -0.02486 -0.02552 2.05000 A9 1.92621 -0.00042 0.00000 0.02187 0.02199 1.94820 A10 0.89039 0.00337 0.00000 0.02546 0.02564 0.91603 A11 0.89185 0.00135 0.00000 0.02523 0.02565 0.91751 A12 2.07782 -0.00119 0.00000 -0.04300 -0.04429 2.03353 A13 2.03791 0.00069 0.00000 -0.00530 -0.00712 2.03079 A14 1.95346 -0.00046 0.00000 -0.01145 -0.01309 1.94038 A15 0.90755 0.00459 0.00000 0.01001 0.00927 0.91683 A16 0.87303 0.00301 0.00000 -0.01436 -0.01497 0.85806 A17 2.08898 -0.00171 0.00000 -0.00963 -0.00961 2.07937 A18 2.08754 -0.00138 0.00000 -0.00639 -0.00698 2.08056 A19 2.07880 0.00276 0.00000 0.02656 0.02603 2.10483 A20 0.80939 0.00404 0.00000 -0.03808 -0.03977 0.76962 A21 2.15446 -0.00170 0.00000 -0.00264 -0.00260 2.15187 A22 1.17835 0.00491 0.00000 0.04581 0.04587 1.22422 A23 2.04158 -0.00106 0.00000 0.00105 0.00072 2.04230 A24 2.05853 -0.00288 0.00000 -0.04172 -0.04192 2.01661 A25 1.92390 0.00183 0.00000 0.00394 0.00323 1.92713 A26 2.12099 -0.00260 0.00000 -0.04298 -0.04340 2.07760 A27 1.14547 0.00599 0.00000 0.08444 0.08500 1.23047 A28 2.05740 -0.00257 0.00000 -0.04140 -0.04122 2.01618 A29 2.02954 0.00135 0.00000 -0.01226 -0.01319 2.01635 A30 1.92544 0.00078 0.00000 -0.00008 -0.00187 1.92356 D1 0.02515 0.00348 0.00000 -0.03266 -0.03274 -0.00758 D2 2.39423 0.00212 0.00000 -0.03626 -0.03626 2.35797 D3 2.96015 -0.00057 0.00000 -0.06677 -0.06701 2.89314 D4 -0.95395 -0.00193 0.00000 -0.07037 -0.07054 -1.02449 D5 1.65233 0.00366 0.00000 0.02735 0.02754 1.67987 D6 -2.26178 0.00230 0.00000 0.02375 0.02401 -2.23776 D7 -2.48304 -0.00258 0.00000 0.03450 0.03408 -2.44896 D8 -0.05120 -0.00412 0.00000 -0.05509 -0.05484 -0.10604 D9 0.86498 0.00145 0.00000 0.06605 0.06540 0.93038 D10 -2.98636 -0.00009 0.00000 -0.02354 -0.02352 -3.00989 D11 2.15415 -0.00266 0.00000 -0.02661 -0.02714 2.12701 D12 -1.69720 -0.00419 0.00000 -0.11620 -0.11606 -1.81326 D13 -3.11515 -0.00026 0.00000 0.03149 0.03186 -3.08329 D14 1.10579 -0.00077 0.00000 0.02902 0.03100 1.13679 D15 -1.05204 0.00007 0.00000 0.01371 0.01223 -1.03981 D16 2.01796 0.00017 0.00000 0.01898 0.01901 2.03696 D17 2.50047 -0.00209 0.00000 0.00746 0.00765 2.50812 D18 -1.85451 -0.00087 0.00000 0.00520 0.00498 -1.84953 D19 -1.37200 -0.00313 0.00000 -0.00631 -0.00638 -1.37838 D20 -1.13402 -0.00155 0.00000 -0.00145 -0.00081 -1.13482 D21 -3.04583 -0.00111 0.00000 0.02336 0.02365 -3.02218 D22 -1.97324 -0.00006 0.00000 -0.04615 -0.04614 -2.01938 D23 -2.42938 0.00150 0.00000 -0.02503 -0.02384 -2.45323 D24 1.84630 0.00095 0.00000 0.03628 0.03526 1.88156 D25 1.39016 0.00251 0.00000 0.05739 0.05755 1.44771 D26 1.26892 -0.00090 0.00000 0.04726 0.04758 1.31649 D27 -3.11310 -0.00034 0.00000 0.05062 0.04941 -3.06368 D28 -1.45418 0.00137 0.00000 -0.01950 -0.01912 -1.47330 D29 1.43380 0.00032 0.00000 0.03145 0.03074 1.46454 D30 2.38300 -0.00423 0.00000 0.06110 0.06146 2.44445 D31 -0.13949 -0.00225 0.00000 0.04968 0.04991 -0.08958 D32 -2.49869 -0.00037 0.00000 0.09407 0.09376 -2.40492 D33 -0.50626 -0.00258 0.00000 0.01518 0.01577 -0.49048 D34 -3.02874 -0.00060 0.00000 0.00375 0.00422 -3.02451 D35 0.89525 0.00127 0.00000 0.04814 0.04808 0.94332 D36 -2.46785 0.00550 0.00000 -0.09104 -0.09049 -2.55834 D37 2.46956 0.00042 0.00000 -0.15744 -0.15681 2.31275 D38 0.12416 0.00058 0.00000 -0.09225 -0.09275 0.03141 D39 0.42161 0.00380 0.00000 -0.04563 -0.04515 0.37646 D40 -0.92416 -0.00128 0.00000 -0.11202 -0.11147 -1.03564 D41 3.01362 -0.00112 0.00000 -0.04684 -0.04741 2.96621 Item Value Threshold Converged? Maximum Force 0.005993 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.196975 0.001800 NO RMS Displacement 0.048257 0.001200 NO Predicted change in Energy=-2.710864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257995 -0.527265 0.256958 2 1 0 2.085257 -0.849794 -0.369395 3 6 0 0.197726 -1.413121 0.523681 4 1 0 0.273930 -2.406191 0.059250 5 1 0 -0.163079 -1.477975 1.569351 6 6 0 1.128650 0.850207 0.543415 7 1 0 0.825784 1.110886 1.561805 8 1 0 1.939851 1.497785 0.193906 9 6 0 -0.962031 0.389861 -0.960999 10 1 0 -1.029825 0.371601 -2.029311 11 6 0 -1.303341 -0.779792 -0.224622 12 1 0 -1.709789 -1.633899 -0.798217 13 1 0 -1.896159 -0.611325 0.682250 14 6 0 -0.301934 1.480628 -0.324712 15 1 0 -0.839736 1.931810 0.517606 16 1 0 0.072914 2.258563 -0.993237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086603 0.000000 3 C 1.407143 2.162798 0.000000 4 H 2.130220 2.426317 1.098950 0.000000 5 H 2.155383 3.034528 1.108067 1.825642 0.000000 6 C 1.412875 2.153676 2.447378 3.401337 2.853338 7 H 2.138450 3.026561 2.800494 3.864200 2.771300 8 H 2.137692 2.418589 3.408390 4.246699 3.894780 9 C 2.693150 3.342560 2.607691 3.222796 3.244966 10 H 3.356950 3.735086 3.348116 3.711873 4.137941 11 C 2.618423 3.392412 1.792838 2.283318 2.237409 12 H 3.338530 3.898858 2.331260 2.294957 2.832314 13 H 3.183808 4.124864 2.247749 2.884260 2.131103 14 C 2.608324 3.336397 3.056667 3.947963 3.515692 15 H 3.242756 4.132757 3.502132 4.502066 3.631896 16 H 3.275400 3.755075 3.974655 4.786237 4.536989 6 7 8 9 10 6 C 0.000000 7 H 1.093984 0.000000 8 H 1.095245 1.806097 0.000000 9 C 2.616510 3.175012 3.313944 0.000000 10 H 3.392197 4.109251 3.876850 1.070617 0.000000 11 C 3.026774 3.361422 3.985074 1.423668 2.158106 12 H 4.003436 4.419579 4.910360 2.163619 2.449485 13 H 3.362265 3.338953 4.404748 2.138980 3.011518 14 C 1.788196 2.228767 2.301056 1.424908 2.159960 15 H 2.246125 2.130311 2.831831 2.139821 2.992854 16 H 2.336524 2.900382 2.339561 2.136399 2.418700 11 12 13 14 15 11 C 0.000000 12 H 1.106215 0.000000 13 H 1.096463 1.808915 0.000000 14 C 2.474335 3.450587 2.816345 0.000000 15 H 2.849319 3.899060 2.758745 1.096492 0.000000 16 H 3.422930 4.285712 3.862741 1.092071 1.795089 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 -0.030197 -1.347651 -0.375354 2 1 0 -0.004458 -1.858400 -1.334091 3 6 0 -1.253832 -0.868088 0.127428 4 1 0 -2.134051 -1.040759 -0.507465 5 1 0 -1.477195 -1.059048 1.195818 6 6 0 1.191877 -0.927345 0.195693 7 1 0 1.292869 -1.049967 1.278082 8 1 0 2.104099 -1.238437 -0.324532 9 6 0 0.029047 1.344844 -0.379728 10 1 0 0.016543 1.876542 -1.308901 11 6 0 -1.203598 0.922805 0.194117 12 1 0 -2.131326 1.246057 -0.314352 13 1 0 -1.292894 1.062480 1.277975 14 6 0 1.268947 0.857831 0.126069 15 1 0 1.464226 1.071342 1.183696 16 1 0 2.148716 1.095816 -0.475587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498665 4.4288341 2.5583784 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 145.5983964969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 0.007179 0.000008 0.030159 Ang= 3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107798495197 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0051 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 0.007426231 0.000877159 0.000357039 2 1 -0.002924411 0.000065248 -0.004896097 3 6 -0.013019120 -0.007661368 0.000707407 4 1 0.002112635 -0.000235136 0.004644429 5 1 0.000953047 0.001295532 -0.006911594 6 6 -0.005339422 0.009166063 -0.003152772 7 1 -0.000982441 0.000974954 0.000470196 8 1 0.000494176 -0.000375866 0.001885724 9 6 -0.004112427 -0.002280550 0.010222943 10 1 0.005659365 -0.002770873 -0.007913077 11 6 0.001847376 0.003975402 -0.002851639 12 1 0.002494994 0.006142927 0.002965035 13 1 0.002466084 -0.001638503 0.000973802 14 6 -0.001004359 -0.007109846 0.001427110 15 1 0.003147093 -0.001052266 0.001893133 16 1 0.000781179 0.000627123 0.000178360 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019120 RMS 0.004354701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008114676 RMS 0.002403506 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17002 -0.00712 0.00916 0.01087 0.01203 Eigenvalues --- 0.01762 0.02264 0.02369 0.02539 0.02814 Eigenvalues --- 0.03075 0.03462 0.03574 0.04298 0.04688 Eigenvalues --- 0.05036 0.05442 0.05541 0.05758 0.06587 Eigenvalues --- 0.06759 0.07168 0.07485 0.07812 0.09517 Eigenvalues --- 0.09955 0.12484 0.13929 0.17511 0.19349 Eigenvalues --- 0.21344 0.21530 0.24861 0.26090 0.26297 Eigenvalues --- 0.26437 0.27042 0.27807 0.41056 0.51454 Eigenvalues --- 0.58928 0.68339 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.27190 -0.23863 -0.23158 0.22740 0.19940 D23 A15 R15 R14 A10 1 0.19662 0.18638 -0.17575 0.17081 -0.16983 RFO step: Lambda0=1.774118324D-05 Lambda=-7.23884832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.05338236 RMS(Int)= 0.00263388 Iteration 2 RMS(Cart)= 0.00240021 RMS(Int)= 0.00102936 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00102935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05338 0.00058 0.00000 -0.00401 -0.00401 2.04937 R2 2.65912 0.00724 0.00000 0.03540 0.03565 2.69476 R3 2.66995 0.00574 0.00000 0.01872 0.01913 2.68907 R4 6.34372 -0.00269 0.00000 0.11087 0.11014 6.45386 R5 2.07671 -0.00160 0.00000 0.00088 0.00088 2.07760 R6 2.09394 -0.00543 0.00000 -0.04886 -0.04929 2.04465 R7 4.22809 -0.00225 0.00000 -0.00313 -0.00321 4.22488 R8 5.35230 -0.00265 0.00000 0.04821 0.04861 5.40091 R9 2.06733 0.00185 0.00000 0.02386 0.02342 2.09075 R10 2.06971 -0.00046 0.00000 0.00006 0.00006 2.06977 R11 4.21176 -0.00300 0.00000 0.01527 0.01582 4.22758 R12 5.48093 -0.00243 0.00000 0.08723 0.08765 5.56858 R13 2.02317 0.00811 0.00000 0.06651 0.06761 2.09078 R14 2.69034 -0.00695 0.00000 -0.00469 -0.00500 2.68534 R15 2.69269 -0.00252 0.00000 -0.00320 -0.00324 2.68945 R16 2.09044 -0.00461 0.00000 -0.01843 -0.01915 2.07129 R17 2.07201 -0.00078 0.00000 0.00342 0.00342 2.07544 R18 2.07207 -0.00052 0.00000 0.00238 0.00238 2.07445 R19 2.06372 0.00216 0.00000 0.01574 0.01494 2.07866 A1 2.08984 -0.00011 0.00000 -0.00855 -0.00957 2.08028 A2 2.06684 0.00146 0.00000 0.00426 0.00324 2.07008 A3 1.77803 -0.00363 0.00000 -0.03103 -0.03031 1.74772 A4 2.10175 -0.00160 0.00000 -0.00499 -0.00389 2.09786 A5 1.35323 0.00087 0.00000 -0.00134 -0.00081 1.35242 A6 1.38436 0.00111 0.00000 -0.00778 -0.00892 1.37544 A7 2.02254 0.00147 0.00000 -0.01810 -0.02116 2.00138 A8 2.05000 0.00046 0.00000 -0.00874 -0.01018 2.03981 A9 1.94820 -0.00266 0.00000 -0.05408 -0.05596 1.89224 A10 0.91603 -0.00237 0.00000 -0.07482 -0.07505 0.84097 A11 0.91751 -0.00290 0.00000 -0.08116 -0.08067 0.83683 A12 2.03353 0.00003 0.00000 -0.03670 -0.03764 1.99589 A13 2.03079 0.00056 0.00000 -0.00518 -0.01021 2.02058 A14 1.94038 -0.00130 0.00000 -0.05566 -0.05856 1.88182 A15 0.91683 -0.00364 0.00000 -0.08058 -0.08092 0.83591 A16 0.85806 -0.00337 0.00000 -0.09241 -0.09204 0.76602 A17 2.07937 -0.00045 0.00000 0.00511 0.00578 2.08515 A18 2.08056 0.00113 0.00000 0.00265 0.00362 2.08418 A19 2.10483 -0.00075 0.00000 -0.00370 -0.00555 2.09928 A20 0.76962 -0.00060 0.00000 -0.08144 -0.08061 0.68900 A21 2.15187 0.00180 0.00000 0.04150 0.04084 2.19270 A22 1.22422 -0.00230 0.00000 -0.02147 -0.02215 1.20207 A23 2.04230 -0.00304 0.00000 -0.08230 -0.08246 1.95984 A24 2.01661 0.00159 0.00000 0.03310 0.03287 2.04948 A25 1.92713 0.00103 0.00000 0.02135 0.02148 1.94861 A26 2.07760 0.00311 0.00000 0.00623 0.00542 2.08302 A27 1.23047 -0.00363 0.00000 -0.01563 -0.01507 1.21540 A28 2.01618 0.00135 0.00000 0.02324 0.02296 2.03914 A29 2.01635 -0.00106 0.00000 -0.03631 -0.03667 1.97968 A30 1.92356 0.00021 0.00000 -0.01275 -0.01238 1.91119 D1 -0.00758 0.00301 0.00000 0.08029 0.07993 0.07235 D2 2.35797 0.00096 0.00000 -0.04268 -0.04288 2.31509 D3 2.89314 0.00201 0.00000 0.03646 0.03600 2.92913 D4 -1.02449 -0.00004 0.00000 -0.08651 -0.08682 -1.11131 D5 1.67987 -0.00071 0.00000 0.04482 0.04590 1.72577 D6 -2.23776 -0.00276 0.00000 -0.07815 -0.07692 -2.31468 D7 -2.44896 -0.00081 0.00000 -0.00048 -0.00124 -2.45020 D8 -0.10604 -0.00222 0.00000 -0.14014 -0.14034 -0.24639 D9 0.93038 0.00038 0.00000 0.04450 0.04418 0.97455 D10 -3.00989 -0.00103 0.00000 -0.09516 -0.09493 -3.10482 D11 2.12701 0.00293 0.00000 0.03953 0.03859 2.16560 D12 -1.81326 0.00152 0.00000 -0.10013 -0.10052 -1.91378 D13 -3.08329 -0.00077 0.00000 0.00315 0.00338 -3.07992 D14 1.13679 -0.00126 0.00000 0.00784 0.00884 1.14564 D15 -1.03981 0.00126 0.00000 0.00968 0.00919 -1.03062 D16 2.03696 -0.00179 0.00000 0.02997 0.02904 2.06600 D17 2.50812 -0.00199 0.00000 0.04185 0.04239 2.55051 D18 -1.84953 -0.00208 0.00000 -0.07389 -0.07347 -1.92301 D19 -1.37838 -0.00228 0.00000 -0.06201 -0.06012 -1.43849 D20 -1.13482 -0.00153 0.00000 -0.00808 -0.00851 -1.14333 D21 -3.02218 -0.00183 0.00000 -0.02890 -0.02888 -3.05105 D22 -2.01938 0.00129 0.00000 -0.02677 -0.02477 -2.04415 D23 -2.45323 -0.00093 0.00000 -0.04069 -0.04061 -2.49384 D24 1.88156 0.00185 0.00000 0.08430 0.08329 1.96485 D25 1.44771 -0.00037 0.00000 0.07037 0.06744 1.51516 D26 1.31649 0.00203 0.00000 0.07267 0.07331 1.38980 D27 -3.06368 0.00133 0.00000 0.09118 0.09195 -2.97173 D28 -1.47330 -0.00029 0.00000 -0.00923 -0.00981 -1.48311 D29 1.46454 -0.00079 0.00000 0.01244 0.01189 1.47643 D30 2.44445 -0.00036 0.00000 0.09129 0.09171 2.53616 D31 -0.08958 -0.00158 0.00000 0.07949 0.07950 -0.01008 D32 -2.40492 -0.00161 0.00000 0.10028 0.10071 -2.30421 D33 -0.49048 -0.00009 0.00000 0.06853 0.06871 -0.42177 D34 -3.02451 -0.00131 0.00000 0.05673 0.05650 -2.96801 D35 0.94332 -0.00133 0.00000 0.07752 0.07771 1.02103 D36 -2.55834 -0.00053 0.00000 -0.13718 -0.13680 -2.69514 D37 2.31275 0.00197 0.00000 -0.13202 -0.13185 2.18090 D38 0.03141 0.00136 0.00000 -0.09903 -0.09895 -0.06754 D39 0.37646 -0.00099 0.00000 -0.11412 -0.11356 0.26290 D40 -1.03564 0.00151 0.00000 -0.10895 -0.10861 -1.14425 D41 2.96621 0.00089 0.00000 -0.07597 -0.07571 2.89050 Item Value Threshold Converged? Maximum Force 0.008115 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.196127 0.001800 NO RMS Displacement 0.053692 0.001200 NO Predicted change in Energy=-3.333747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221065 -0.507860 0.257602 2 1 0 2.021190 -0.823735 -0.402790 3 6 0 0.152366 -1.409898 0.536361 4 1 0 0.269955 -2.410601 0.096491 5 1 0 -0.133429 -1.523887 1.573673 6 6 0 1.079138 0.879397 0.540963 7 1 0 0.815450 1.105908 1.591311 8 1 0 1.930272 1.511236 0.265315 9 6 0 -0.968681 0.388587 -0.949075 10 1 0 -1.133611 0.401200 -2.043036 11 6 0 -1.261866 -0.790057 -0.211412 12 1 0 -1.649079 -1.593632 -0.848379 13 1 0 -1.855687 -0.678270 0.705697 14 6 0 -0.262933 1.461791 -0.336184 15 1 0 -0.769776 1.982230 0.486806 16 1 0 0.121839 2.199571 -1.055616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084480 0.000000 3 C 1.426007 2.172118 0.000000 4 H 2.133305 2.415419 1.099418 0.000000 5 H 2.144530 3.006494 1.081984 1.769477 0.000000 6 C 1.422996 2.163052 2.469777 3.417078 2.883156 7 H 2.132498 3.025520 2.807468 3.859778 2.795802 8 H 2.140043 2.430375 3.430371 4.262154 3.896491 9 C 2.656063 3.272228 2.588013 3.234637 3.274059 10 H 3.415234 3.760803 3.403983 3.801815 4.217453 11 C 2.542549 3.288802 1.715640 2.251098 2.235712 12 H 3.261874 3.776529 2.279576 2.289740 2.858040 13 H 3.113877 4.034858 2.143881 2.808995 2.105854 14 C 2.536603 3.231917 3.029918 3.932759 3.546632 15 H 3.196330 4.056392 3.515584 4.531043 3.725463 16 H 3.203595 3.629614 3.945072 4.754259 4.565356 6 7 8 9 10 6 C 0.000000 7 H 1.106376 0.000000 8 H 1.095277 1.779153 0.000000 9 C 2.579664 3.186099 3.337515 0.000000 10 H 3.435401 4.183769 3.993500 1.106396 0.000000 11 C 2.972112 3.340619 3.963959 1.421023 2.188696 12 H 3.935646 4.394713 4.867471 2.098160 2.381652 13 H 3.326659 3.332052 4.395607 2.159453 3.040096 14 C 1.705791 2.237141 2.274730 1.423194 2.190040 15 H 2.153521 2.121511 2.749755 2.154302 3.005351 16 H 2.282180 2.946764 2.342882 2.116659 2.405263 11 12 13 14 15 11 C 0.000000 12 H 1.096081 0.000000 13 H 1.098275 1.815414 0.000000 14 C 2.466628 3.394017 2.863955 0.000000 15 H 2.900903 3.916974 2.881905 1.097752 0.000000 16 H 3.400765 4.191359 3.910857 1.099978 1.794793 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 -0.080221 -1.302453 -0.399516 2 1 0 -0.072291 -1.745340 -1.389408 3 6 0 -1.303561 -0.788341 0.122619 4 1 0 -2.181318 -0.952888 -0.518618 5 1 0 -1.561240 -1.072460 1.134334 6 6 0 1.160709 -0.937194 0.193439 7 1 0 1.229800 -1.152495 1.276463 8 1 0 2.056448 -1.344976 -0.287183 9 6 0 0.084954 1.347631 -0.332863 10 1 0 0.097991 2.007813 -1.220613 11 6 0 -1.160113 0.919460 0.201726 12 1 0 -2.012966 1.324773 -0.354829 13 1 0 -1.303466 1.011998 1.286666 14 6 0 1.300086 0.761310 0.120086 15 1 0 1.575045 0.937928 1.168066 16 1 0 2.160865 0.983174 -0.527825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6384685 4.4339616 2.6119001 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2859439221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.011699 0.001086 0.020827 Ang= -2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109272545141 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005049088 -0.004574112 0.002679432 2 1 -0.001940994 0.000024541 -0.003210110 3 6 0.009164005 -0.002522445 -0.011759018 4 1 0.002222794 -0.001510039 0.001312969 5 1 -0.004915890 0.002959124 0.006170269 6 6 0.002882747 -0.000303249 0.005511553 7 1 -0.002771753 0.000532413 -0.003354382 8 1 0.000610756 0.000643213 -0.001650773 9 6 -0.009870119 0.003141922 -0.007806695 10 1 0.007794134 -0.002832748 0.010249814 11 6 -0.002860886 -0.000837727 -0.001250968 12 1 -0.003268072 -0.003183405 0.002583571 13 1 -0.002564194 0.002194277 -0.001392855 14 6 0.003501578 0.004904139 0.000478850 15 1 -0.002449894 -0.000239165 0.000447951 16 1 -0.000583302 0.001603261 0.000990392 ------------------------------------------------------------------- Cartesian Forces: Max 0.011759018 RMS 0.004276298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009207916 RMS 0.002566590 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16728 -0.00204 0.00878 0.01046 0.01277 Eigenvalues --- 0.01722 0.02221 0.02329 0.02523 0.02776 Eigenvalues --- 0.03026 0.03411 0.03671 0.04266 0.04677 Eigenvalues --- 0.05005 0.05389 0.05521 0.05849 0.06390 Eigenvalues --- 0.06660 0.06971 0.07166 0.07659 0.09323 Eigenvalues --- 0.10078 0.12289 0.15180 0.18184 0.19487 Eigenvalues --- 0.21484 0.21613 0.24848 0.26108 0.26289 Eigenvalues --- 0.26444 0.27117 0.27796 0.40694 0.51389 Eigenvalues --- 0.58677 0.68316 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.27106 -0.24039 -0.23135 0.22464 0.20157 D17 A15 R15 R14 A10 1 0.19968 0.19191 -0.17557 0.17128 -0.16364 RFO step: Lambda0=8.426569012D-05 Lambda=-5.85171376D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05036952 RMS(Int)= 0.00395172 Iteration 2 RMS(Cart)= 0.00343416 RMS(Int)= 0.00082604 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00082603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00052 0.00000 0.00288 0.00288 2.05225 R2 2.69476 -0.00159 0.00000 -0.01329 -0.01319 2.68157 R3 2.68907 0.00378 0.00000 -0.00869 -0.00856 2.68052 R4 6.45386 -0.00006 0.00000 -0.22728 -0.22988 6.22398 R5 2.07760 0.00109 0.00000 -0.00369 -0.00369 2.07391 R6 2.04465 0.00859 0.00000 0.01230 0.01115 2.05581 R7 4.22488 0.00357 0.00000 0.01796 0.01883 4.24371 R8 5.40091 -0.00038 0.00000 -0.00143 -0.00102 5.39990 R9 2.09075 0.00008 0.00000 -0.01010 -0.01094 2.07980 R10 2.06977 0.00126 0.00000 -0.00243 -0.00243 2.06734 R11 4.22758 0.00065 0.00000 0.00397 0.00507 4.23265 R12 5.56858 -0.00045 0.00000 -0.07102 -0.07077 5.49781 R13 2.09078 -0.00921 0.00000 -0.02539 -0.02286 2.06792 R14 2.68534 0.00327 0.00000 -0.00579 -0.00530 2.68005 R15 2.68945 0.00448 0.00000 -0.00749 -0.00685 2.68260 R16 2.07129 0.00230 0.00000 0.00071 0.00043 2.07172 R17 2.07544 0.00045 0.00000 -0.00391 -0.00391 2.07153 R18 2.07445 0.00135 0.00000 -0.00286 -0.00286 2.07159 R19 2.07866 0.00057 0.00000 -0.00855 -0.00854 2.07011 A1 2.08028 -0.00021 0.00000 -0.00244 -0.00219 2.07809 A2 2.07008 0.00165 0.00000 -0.00059 -0.00030 2.06978 A3 1.74772 0.00222 0.00000 -0.05930 -0.05832 1.68939 A4 2.09786 -0.00199 0.00000 0.00422 0.00337 2.10123 A5 1.35242 -0.00283 0.00000 0.03108 0.03118 1.38360 A6 1.37544 -0.00153 0.00000 0.02890 0.02707 1.40251 A7 2.00138 -0.00053 0.00000 0.01723 0.01657 2.01795 A8 2.03981 -0.00149 0.00000 0.01053 0.00968 2.04949 A9 1.89224 0.00237 0.00000 0.02380 0.02329 1.91553 A10 0.84097 0.00467 0.00000 0.03317 0.03326 0.87424 A11 0.83683 0.00478 0.00000 0.02129 0.02199 0.85883 A12 1.99589 0.00116 0.00000 0.02772 0.02811 2.02400 A13 2.02058 -0.00118 0.00000 0.01143 0.01017 2.03074 A14 1.88182 0.00147 0.00000 0.02188 0.02049 1.90231 A15 0.83591 0.00340 0.00000 0.04164 0.04141 0.87732 A16 0.76602 0.00269 0.00000 0.05697 0.05767 0.82369 A17 2.08515 -0.00030 0.00000 -0.00843 -0.00801 2.07714 A18 2.08418 -0.00065 0.00000 -0.00730 -0.00630 2.07789 A19 2.09928 0.00073 0.00000 0.00490 0.00144 2.10072 A20 0.68900 0.00427 0.00000 0.10339 0.10367 0.79268 A21 2.19270 -0.00283 0.00000 -0.04093 -0.04062 2.15208 A22 1.20207 0.00485 0.00000 0.00539 0.00491 1.20699 A23 1.95984 0.00568 0.00000 0.03751 0.03733 1.99717 A24 2.04948 -0.00314 0.00000 0.00253 0.00247 2.05194 A25 1.94861 -0.00247 0.00000 -0.00207 -0.00287 1.94573 A26 2.08302 -0.00146 0.00000 0.00698 0.00617 2.08919 A27 1.21540 0.00313 0.00000 -0.00334 -0.00325 1.21215 A28 2.03914 -0.00225 0.00000 0.00338 0.00307 2.04220 A29 1.97968 0.00181 0.00000 0.02702 0.02715 2.00683 A30 1.91119 -0.00004 0.00000 0.00991 0.00933 1.92052 D1 0.07235 0.00246 0.00000 0.01364 0.01357 0.08592 D2 2.31509 0.00400 0.00000 0.07711 0.07735 2.39243 D3 2.92913 0.00055 0.00000 0.01829 0.01703 2.94617 D4 -1.11131 0.00209 0.00000 0.08176 0.08081 -1.03050 D5 1.72577 0.00354 0.00000 -0.03781 -0.03655 1.68922 D6 -2.31468 0.00508 0.00000 0.02566 0.02723 -2.28746 D7 -2.45020 -0.00220 0.00000 -0.03069 -0.03135 -2.48155 D8 -0.24639 -0.00008 0.00000 0.03708 0.03699 -0.20940 D9 0.97455 0.00000 0.00000 -0.03501 -0.03449 0.94006 D10 -3.10482 0.00211 0.00000 0.03276 0.03385 -3.07097 D11 2.16560 -0.00370 0.00000 0.02204 0.02113 2.18673 D12 -1.91378 -0.00159 0.00000 0.08981 0.08947 -1.82430 D13 -3.07992 -0.00032 0.00000 -0.02259 -0.02247 -3.10239 D14 1.14564 0.00048 0.00000 -0.03200 -0.03103 1.11461 D15 -1.03062 0.00093 0.00000 -0.01262 -0.01328 -1.04390 D16 2.06600 0.00016 0.00000 -0.02494 -0.02509 2.04091 D17 2.55051 -0.00053 0.00000 -0.03407 -0.03433 2.51618 D18 -1.92301 0.00038 0.00000 0.03222 0.03247 -1.89054 D19 -1.43849 -0.00031 0.00000 0.02309 0.02323 -1.41526 D20 -1.14333 0.00093 0.00000 -0.00815 -0.00785 -1.15118 D21 -3.05105 0.00135 0.00000 -0.02113 -0.02036 -3.07141 D22 -2.04415 -0.00080 0.00000 0.02211 0.02261 -2.02153 D23 -2.49384 0.00027 0.00000 0.02091 0.02198 -2.47186 D24 1.96485 -0.00140 0.00000 -0.03473 -0.03521 1.92964 D25 1.51516 -0.00033 0.00000 -0.03593 -0.03585 1.47931 D26 1.38980 0.00014 0.00000 -0.08664 -0.08653 1.30328 D27 -2.97173 -0.00076 0.00000 -0.08558 -0.08564 -3.05737 D28 -1.48311 -0.00033 0.00000 0.03550 0.03500 -1.44811 D29 1.47643 -0.00160 0.00000 -0.03092 -0.03144 1.44499 D30 2.53616 -0.00370 0.00000 -0.13483 -0.13385 2.40231 D31 -0.01008 -0.00154 0.00000 -0.10482 -0.10423 -0.11431 D32 -2.30421 -0.00065 0.00000 -0.14378 -0.14359 -2.44781 D33 -0.42177 -0.00228 0.00000 -0.06651 -0.06569 -0.48746 D34 -2.96801 -0.00012 0.00000 -0.03650 -0.03607 -3.00408 D35 1.02103 0.00077 0.00000 -0.07546 -0.07543 0.94560 D36 -2.69514 0.00345 0.00000 0.19393 0.19376 -2.50138 D37 2.18090 0.00134 0.00000 0.19343 0.19363 2.37453 D38 -0.06754 0.00175 0.00000 0.14856 0.14807 0.08053 D39 0.26290 0.00207 0.00000 0.12553 0.12539 0.38829 D40 -1.14425 -0.00005 0.00000 0.12503 0.12526 -1.01899 D41 2.89050 0.00037 0.00000 0.08016 0.07970 2.97020 Item Value Threshold Converged? Maximum Force 0.009208 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.294214 0.001800 NO RMS Displacement 0.050195 0.001200 NO Predicted change in Energy=-3.624965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225903 -0.515467 0.239212 2 1 0 2.003794 -0.837284 -0.446883 3 6 0 0.164004 -1.405986 0.544146 4 1 0 0.251473 -2.412903 0.116486 5 1 0 -0.150146 -1.473992 1.583463 6 6 0 1.109709 0.867304 0.533314 7 1 0 0.850565 1.118725 1.572986 8 1 0 1.938002 1.504070 0.208860 9 6 0 -0.952181 0.385998 -0.956063 10 1 0 -0.977920 0.352025 -2.049529 11 6 0 -1.289077 -0.780736 -0.223548 12 1 0 -1.663193 -1.608877 -0.836830 13 1 0 -1.886572 -0.653426 0.686652 14 6 0 -0.301075 1.472537 -0.315228 15 1 0 -0.815164 1.926718 0.539860 16 1 0 0.068088 2.253275 -0.989168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086005 0.000000 3 C 1.419028 2.165731 0.000000 4 H 2.136549 2.422930 1.097463 0.000000 5 H 2.149254 3.027732 1.087885 1.787421 0.000000 6 C 1.418468 2.160045 2.462178 3.416149 2.858621 7 H 2.142526 3.039043 2.811413 3.866873 2.779158 8 H 2.141620 2.432337 3.424604 4.265629 3.888284 9 C 2.642986 3.239363 2.589924 3.230015 3.248387 10 H 3.293587 3.587973 3.334928 3.721271 4.149479 11 C 2.570922 3.300920 1.758333 2.269997 2.245675 12 H 3.271130 3.767521 2.299328 2.284998 2.857503 13 H 3.147497 4.056311 2.188954 2.827028 2.119617 14 C 2.567339 3.265736 3.039856 3.948207 3.508539 15 H 3.196969 4.069385 3.473573 4.488794 3.618866 16 H 3.242743 3.686812 3.968683 4.798887 4.534156 6 7 8 9 10 6 C 0.000000 7 H 1.100585 0.000000 8 H 1.093989 1.786575 0.000000 9 C 2.588684 3.191062 3.310633 0.000000 10 H 3.360771 4.129625 3.863952 1.094296 0.000000 11 C 3.007166 3.378396 3.977607 1.418220 2.171215 12 H 3.962038 4.423348 4.873655 2.121151 2.405281 13 H 3.363604 3.379058 4.417063 2.156850 3.053402 14 C 1.754036 2.239824 2.299811 1.419569 2.172893 15 H 2.197166 2.120108 2.805016 2.151831 3.034976 16 H 2.307344 2.909314 2.343748 2.128090 2.415212 11 12 13 14 15 11 C 0.000000 12 H 1.096310 0.000000 13 H 1.096208 1.812120 0.000000 14 C 2.462071 3.409186 2.835010 0.000000 15 H 2.852664 3.887783 2.797607 1.096240 0.000000 16 H 3.410762 4.235181 3.883037 1.095458 1.795745 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 -0.044037 -1.309375 -0.397307 2 1 0 -0.036844 -1.738694 -1.394824 3 6 0 -1.269802 -0.840915 0.142770 4 1 0 -2.160435 -1.026097 -0.471157 5 1 0 -1.483480 -1.080467 1.182218 6 6 0 1.190660 -0.922938 0.184280 7 1 0 1.294320 -1.110099 1.263869 8 1 0 2.095930 -1.266155 -0.325130 9 6 0 0.044473 1.331945 -0.366215 10 1 0 0.041485 1.847860 -1.331258 11 6 0 -1.189586 0.914824 0.194547 12 1 0 -2.075230 1.254366 -0.355217 13 1 0 -1.320016 1.030721 1.276780 14 6 0 1.270436 0.828790 0.142731 15 1 0 1.476529 1.001358 1.205505 16 1 0 2.154883 1.073215 -0.455630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681636 4.4259328 2.6045263 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0818185869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.005908 -0.000799 -0.015635 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105971115818 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.005473903 -0.002408983 0.003778358 2 1 -0.002104601 0.000338894 -0.003094555 3 6 0.002462078 -0.002626761 -0.008058400 4 1 0.002284620 -0.001013815 0.002100385 5 1 -0.003185896 0.002534320 0.002408280 6 6 0.000099651 0.001176872 0.001933635 7 1 -0.002172627 -0.000006387 -0.001987607 8 1 0.000360392 0.000160093 -0.000886364 9 6 -0.006541139 0.002025061 -0.003349135 10 1 0.004130425 -0.001558671 0.004308348 11 6 0.000280414 -0.000380937 -0.000571363 12 1 -0.001925324 -0.000612618 0.002074260 13 1 -0.000927682 0.001146728 -0.000875670 14 6 0.002369062 0.000903640 0.001108029 15 1 -0.000596913 -0.000719362 0.000578495 16 1 -0.000006361 0.001041927 0.000533305 ------------------------------------------------------------------- Cartesian Forces: Max 0.008058400 RMS 0.002533561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004499586 RMS 0.001275706 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16922 0.00202 0.00333 0.01150 0.01338 Eigenvalues --- 0.01761 0.02281 0.02435 0.02535 0.02889 Eigenvalues --- 0.03080 0.03492 0.03801 0.04303 0.04728 Eigenvalues --- 0.05095 0.05466 0.05600 0.06161 0.06521 Eigenvalues --- 0.06753 0.07211 0.07484 0.07921 0.09445 Eigenvalues --- 0.10756 0.12512 0.15536 0.18604 0.19677 Eigenvalues --- 0.21520 0.21741 0.24966 0.26117 0.26299 Eigenvalues --- 0.26457 0.27181 0.27810 0.41079 0.51514 Eigenvalues --- 0.58982 0.68546 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.26954 -0.24115 -0.23253 0.22479 0.20288 D17 A15 R15 R14 D41 1 0.19821 0.19249 -0.17387 0.17156 -0.16839 RFO step: Lambda0=3.568153919D-05 Lambda=-4.04297848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.05198081 RMS(Int)= 0.00387278 Iteration 2 RMS(Cart)= 0.00339278 RMS(Int)= 0.00086362 Iteration 3 RMS(Cart)= 0.00001467 RMS(Int)= 0.00086346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05225 0.00035 0.00000 0.00048 0.00048 2.05273 R2 2.68157 -0.00027 0.00000 -0.00769 -0.00677 2.67480 R3 2.68052 0.00182 0.00000 -0.00258 -0.00341 2.67710 R4 6.22398 0.00024 0.00000 -0.18905 -0.18985 6.03413 R5 2.07391 0.00029 0.00000 -0.00286 -0.00286 2.07105 R6 2.05581 0.00450 0.00000 0.05439 0.05430 2.11011 R7 4.24371 0.00118 0.00000 0.02833 0.02870 4.27241 R8 5.39990 -0.00070 0.00000 0.06668 0.06705 5.46695 R9 2.07980 0.00040 0.00000 0.02070 0.01984 2.09964 R10 2.06734 0.00063 0.00000 0.00353 0.00353 2.07087 R11 4.23265 -0.00068 0.00000 0.01441 0.01478 4.24743 R12 5.49781 -0.00082 0.00000 0.03594 0.03582 5.53363 R13 2.06792 -0.00337 0.00000 -0.02756 -0.02653 2.04139 R14 2.68005 0.00083 0.00000 0.01236 0.01193 2.69198 R15 2.68260 0.00174 0.00000 0.01350 0.01416 2.69676 R16 2.07172 0.00065 0.00000 0.01091 0.01050 2.08223 R17 2.07153 -0.00009 0.00000 0.00002 0.00002 2.07155 R18 2.07159 0.00043 0.00000 -0.00172 -0.00172 2.06987 R19 2.07011 0.00085 0.00000 0.01556 0.01563 2.08575 A1 2.07809 -0.00010 0.00000 -0.00106 -0.00268 2.07541 A2 2.06978 0.00118 0.00000 0.00852 0.00605 2.07584 A3 1.68939 0.00057 0.00000 -0.12865 -0.12765 1.56175 A4 2.10123 -0.00155 0.00000 -0.03298 -0.03419 2.06704 A5 1.38360 -0.00153 0.00000 0.02662 0.02669 1.41029 A6 1.40251 -0.00089 0.00000 0.00132 0.00135 1.40386 A7 2.01795 -0.00010 0.00000 -0.00041 -0.00305 2.01490 A8 2.04949 -0.00111 0.00000 -0.03703 -0.03772 2.01177 A9 1.91553 0.00097 0.00000 -0.03214 -0.03316 1.88237 A10 0.87424 0.00211 0.00000 -0.01691 -0.01714 0.85710 A11 0.85883 0.00229 0.00000 -0.02583 -0.02624 0.83259 A12 2.02400 -0.00003 0.00000 -0.03394 -0.03413 1.98986 A13 2.03074 -0.00074 0.00000 -0.00016 0.00026 2.03100 A14 1.90231 0.00108 0.00000 0.03227 0.03230 1.93460 A15 0.87732 0.00102 0.00000 -0.01791 -0.01853 0.85880 A16 0.82369 0.00062 0.00000 -0.02649 -0.02676 0.79694 A17 2.07714 0.00022 0.00000 0.01851 0.01743 2.09457 A18 2.07789 0.00012 0.00000 -0.02361 -0.02472 2.05317 A19 2.10072 -0.00054 0.00000 -0.01629 -0.01843 2.08229 A20 0.79268 0.00215 0.00000 0.07967 0.07962 0.87230 A21 2.15208 -0.00110 0.00000 -0.02781 -0.02875 2.12334 A22 1.20699 0.00224 0.00000 0.05224 0.05282 1.25981 A23 1.99717 0.00267 0.00000 0.02530 0.02507 2.02224 A24 2.05194 -0.00180 0.00000 -0.03928 -0.03926 2.01269 A25 1.94573 -0.00130 0.00000 -0.03677 -0.03756 1.90817 A26 2.08919 -0.00022 0.00000 -0.01879 -0.01784 2.07135 A27 1.21215 0.00086 0.00000 0.01868 0.01798 1.23014 A28 2.04220 -0.00126 0.00000 0.00317 0.00330 2.04551 A29 2.00683 0.00074 0.00000 0.00032 0.00011 2.00693 A30 1.92052 0.00028 0.00000 -0.00246 -0.00263 1.91789 D1 0.08592 0.00250 0.00000 0.24084 0.24064 0.32656 D2 2.39243 0.00268 0.00000 0.14804 0.14838 2.54081 D3 2.94617 0.00081 0.00000 0.13934 0.13910 3.08527 D4 -1.03050 0.00099 0.00000 0.04655 0.04684 -0.98367 D5 1.68922 0.00233 0.00000 0.10683 0.10808 1.79730 D6 -2.28746 0.00252 0.00000 0.01403 0.01582 -2.27163 D7 -2.48155 -0.00151 0.00000 -0.11385 -0.11396 -2.59551 D8 -0.20940 -0.00067 0.00000 -0.10041 -0.10035 -0.30975 D9 0.94006 0.00037 0.00000 -0.01135 -0.01101 0.92906 D10 -3.07097 0.00121 0.00000 0.00209 0.00260 -3.06836 D11 2.18673 -0.00151 0.00000 0.03439 0.03398 2.22071 D12 -1.82430 -0.00067 0.00000 0.04784 0.04759 -1.77672 D13 -3.10239 -0.00021 0.00000 -0.03420 -0.03504 -3.13743 D14 1.11461 0.00003 0.00000 -0.05341 -0.05317 1.06144 D15 -1.04390 0.00088 0.00000 -0.00888 -0.00810 -1.05201 D16 2.04091 -0.00021 0.00000 -0.01061 -0.01074 2.03016 D17 2.51618 -0.00057 0.00000 -0.01049 -0.01077 2.50541 D18 -1.89054 -0.00045 0.00000 -0.08393 -0.08261 -1.97315 D19 -1.41526 -0.00080 0.00000 -0.08380 -0.08264 -1.49790 D20 -1.15118 0.00004 0.00000 -0.07213 -0.07186 -1.22305 D21 -3.07141 0.00077 0.00000 -0.05856 -0.05824 -3.12966 D22 -2.02153 -0.00049 0.00000 -0.01109 -0.01070 -2.03223 D23 -2.47186 -0.00049 0.00000 -0.01678 -0.01685 -2.48871 D24 1.92964 -0.00046 0.00000 -0.01127 -0.01078 1.91885 D25 1.47931 -0.00046 0.00000 -0.01696 -0.01694 1.46237 D26 1.30328 0.00105 0.00000 0.01157 0.01179 1.31506 D27 -3.05737 0.00003 0.00000 0.02762 0.02709 -3.03028 D28 -1.44811 -0.00025 0.00000 0.04308 0.04582 -1.40229 D29 1.44499 -0.00124 0.00000 -0.05437 -0.05238 1.39262 D30 2.40231 -0.00184 0.00000 -0.07821 -0.07946 2.32285 D31 -0.11431 -0.00155 0.00000 -0.12069 -0.12089 -0.23520 D32 -2.44781 -0.00053 0.00000 -0.04703 -0.04791 -2.49572 D33 -0.48746 -0.00093 0.00000 0.02151 0.02117 -0.46629 D34 -3.00408 -0.00064 0.00000 -0.02096 -0.02026 -3.02435 D35 0.94560 0.00038 0.00000 0.05270 0.05272 0.99832 D36 -2.50138 0.00155 0.00000 0.11297 0.11129 -2.39009 D37 2.37453 0.00121 0.00000 0.09644 0.09535 2.46989 D38 0.08053 0.00131 0.00000 0.09649 0.09577 0.17631 D39 0.38829 0.00066 0.00000 0.01922 0.01904 0.40733 D40 -1.01899 0.00032 0.00000 0.00268 0.00311 -1.01588 D41 2.97020 0.00042 0.00000 0.00274 0.00352 2.97373 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.234672 0.001800 NO RMS Displacement 0.053382 0.001200 NO Predicted change in Energy=-2.570965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227504 -0.522777 0.207063 2 1 0 1.925749 -0.817610 -0.571067 3 6 0 0.163209 -1.395296 0.537931 4 1 0 0.291353 -2.436162 0.219673 5 1 0 -0.131580 -1.400470 1.614925 6 6 0 1.097499 0.851226 0.526663 7 1 0 0.844534 1.045890 1.590910 8 1 0 1.908889 1.507577 0.192366 9 6 0 -0.945261 0.389343 -0.965001 10 1 0 -0.865173 0.349303 -2.041542 11 6 0 -1.281806 -0.784503 -0.231438 12 1 0 -1.668594 -1.628147 -0.825385 13 1 0 -1.931086 -0.624441 0.637188 14 6 0 -0.304025 1.472939 -0.293326 15 1 0 -0.828223 1.912134 0.562283 16 1 0 0.073222 2.272975 -0.953515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086259 0.000000 3 C 1.415445 2.161051 0.000000 4 H 2.130160 2.432330 1.095953 0.000000 5 H 2.144651 3.057922 1.116622 1.788368 0.000000 6 C 1.416662 2.162412 2.433082 3.398682 2.786590 7 H 2.126597 3.052180 2.744514 3.782986 2.634018 8 H 2.141691 2.447368 3.404921 4.262658 3.826738 9 C 2.631845 3.139207 2.583108 3.303959 3.243691 10 H 3.193125 3.363514 3.279463 3.769544 4.119419 11 C 2.560746 3.225656 1.747303 2.325147 2.260861 12 H 3.267289 3.693366 2.295290 2.363563 2.892985 13 H 3.189363 4.046279 2.233863 2.897566 2.190072 14 C 2.564927 3.208683 3.022592 3.987319 3.453641 15 H 3.206398 4.039845 3.452915 4.503167 3.544955 16 H 3.239682 3.623512 3.960899 4.857975 4.486984 6 7 8 9 10 6 C 0.000000 7 H 1.111084 0.000000 8 H 1.095858 1.817123 0.000000 9 C 2.571238 3.188590 3.276602 0.000000 10 H 3.271037 4.074683 3.745313 1.080258 0.000000 11 C 2.985200 3.345536 3.951428 1.424533 2.176138 12 H 3.953049 4.393719 4.864871 2.147782 2.456589 13 H 3.370777 3.376930 4.414610 2.136965 3.043015 14 C 1.738728 2.247644 2.265852 1.427064 2.152604 15 H 2.198908 2.146291 2.791467 2.159905 3.037056 16 H 2.293783 2.928269 2.295333 2.141380 2.401021 11 12 13 14 15 11 C 0.000000 12 H 1.101868 0.000000 13 H 1.096218 1.793167 0.000000 14 C 2.460880 3.429558 2.812860 0.000000 15 H 2.847382 3.894282 2.766971 1.095328 0.000000 16 H 3.421354 4.274235 3.865566 1.103731 1.800126 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 -0.107361 -1.298478 -0.416618 2 1 0 -0.117007 -1.616292 -1.455300 3 6 0 -1.294855 -0.777336 0.150618 4 1 0 -2.218883 -1.018880 -0.386914 5 1 0 -1.453400 -1.018279 1.229346 6 6 0 1.130533 -0.967155 0.187348 7 1 0 1.174949 -1.184561 1.276049 8 1 0 2.031913 -1.329481 -0.319741 9 6 0 0.110650 1.324061 -0.379604 10 1 0 0.156702 1.735165 -1.377517 11 6 0 -1.146462 0.963313 0.185040 12 1 0 -2.036821 1.337297 -0.345535 13 1 0 -1.253012 1.162421 1.257746 14 6 0 1.306090 0.762485 0.160827 15 1 0 1.504444 0.935650 1.224036 16 1 0 2.219542 0.955615 -0.427839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026897 4.4392194 2.6396601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2963107763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.001148 0.000477 0.023107 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105638153482 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.003192449 -0.000159786 -0.004024419 2 1 0.000749120 -0.000300115 0.000270579 3 6 -0.001475546 -0.006541558 0.011324648 4 1 -0.002889879 0.000437367 -0.002130306 5 1 -0.001605287 0.001990058 -0.009211019 6 6 0.003814346 0.004484564 0.006545434 7 1 -0.000065542 0.002135266 -0.006404855 8 1 0.000618165 -0.000199484 0.001739830 9 6 0.001082657 0.002326176 0.005865116 10 1 0.000291451 -0.002494510 -0.002377610 11 6 -0.002288894 -0.000927832 -0.004256359 12 1 0.001243643 0.002457831 0.001302694 13 1 0.001973190 -0.000798241 0.002353780 14 6 -0.001647067 0.000086740 -0.003896353 15 1 -0.000898236 -0.000649577 0.000478274 16 1 -0.002094570 -0.001846899 0.002420566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324648 RMS 0.003418351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006746263 RMS 0.001767538 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16955 0.00325 0.00695 0.01298 0.01613 Eigenvalues --- 0.01805 0.02285 0.02499 0.02609 0.02949 Eigenvalues --- 0.03144 0.03709 0.04091 0.04326 0.04702 Eigenvalues --- 0.05098 0.05513 0.05608 0.06106 0.06483 Eigenvalues --- 0.06655 0.07166 0.07457 0.07966 0.09410 Eigenvalues --- 0.11003 0.12613 0.15529 0.18838 0.20128 Eigenvalues --- 0.21555 0.21710 0.25271 0.26111 0.26338 Eigenvalues --- 0.26466 0.27187 0.27856 0.41287 0.51509 Eigenvalues --- 0.59469 0.68709 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.27098 -0.23714 -0.23310 0.22413 0.20367 D17 A15 D41 R14 R15 1 0.19751 0.19320 -0.17312 0.17240 -0.17207 RFO step: Lambda0=2.196678096D-05 Lambda=-2.71756155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02870144 RMS(Int)= 0.00103458 Iteration 2 RMS(Cart)= 0.00087987 RMS(Int)= 0.00054662 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00054662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05273 0.00037 0.00000 0.00096 0.00096 2.05369 R2 2.67480 0.00675 0.00000 0.00305 0.00274 2.67754 R3 2.67710 0.00541 0.00000 0.00111 0.00126 2.67836 R4 6.03413 0.00192 0.00000 -0.11068 -0.11101 5.92312 R5 2.07105 -0.00013 0.00000 -0.00313 -0.00313 2.06792 R6 2.11011 -0.00669 0.00000 -0.03678 -0.03683 2.07328 R7 4.27241 -0.00212 0.00000 -0.01591 -0.01574 4.25667 R8 5.46695 -0.00101 0.00000 -0.01100 -0.01120 5.45575 R9 2.09964 -0.00466 0.00000 -0.02498 -0.02529 2.07435 R10 2.07087 -0.00019 0.00000 -0.00401 -0.00401 2.06686 R11 4.24743 0.00133 0.00000 0.00024 0.00048 4.24792 R12 5.53363 -0.00136 0.00000 -0.05070 -0.05049 5.48313 R13 2.04139 0.00143 0.00000 0.01044 0.01080 2.05219 R14 2.69198 -0.00260 0.00000 -0.01383 -0.01356 2.67842 R15 2.69676 -0.00261 0.00000 -0.01632 -0.01629 2.68047 R16 2.08223 -0.00223 0.00000 -0.01154 -0.01142 2.07080 R17 2.07155 0.00058 0.00000 -0.00155 -0.00155 2.07000 R18 2.06987 0.00054 0.00000 -0.00004 -0.00004 2.06983 R19 2.08575 -0.00172 0.00000 -0.01248 -0.01270 2.07305 A1 2.07541 0.00004 0.00000 -0.00455 -0.00472 2.07068 A2 2.07584 0.00017 0.00000 -0.00276 -0.00293 2.07290 A3 1.56175 0.00039 0.00000 -0.01742 -0.01705 1.54469 A4 2.06704 -0.00019 0.00000 0.01884 0.01855 2.08559 A5 1.41029 -0.00121 0.00000 0.01437 0.01396 1.42425 A6 1.40386 0.00086 0.00000 0.03412 0.03355 1.43741 A7 2.01490 0.00105 0.00000 0.02535 0.02320 2.03809 A8 2.01177 0.00097 0.00000 0.02024 0.01940 2.03117 A9 1.88237 -0.00010 0.00000 0.03984 0.03761 1.91998 A10 0.85710 0.00087 0.00000 0.03730 0.03736 0.89446 A11 0.83259 0.00030 0.00000 0.02274 0.02290 0.85548 A12 1.98986 0.00292 0.00000 0.04607 0.04584 2.03570 A13 2.03100 0.00072 0.00000 0.00801 0.00762 2.03862 A14 1.93460 -0.00227 0.00000 -0.01548 -0.01606 1.91854 A15 0.85880 0.00175 0.00000 0.03967 0.03904 0.89783 A16 0.79694 0.00196 0.00000 0.05168 0.05154 0.84848 A17 2.09457 -0.00257 0.00000 -0.03382 -0.03369 2.06088 A18 2.05317 -0.00059 0.00000 0.00839 0.00870 2.06187 A19 2.08229 0.00323 0.00000 0.02150 0.02102 2.10330 A20 0.87230 0.00059 0.00000 0.04200 0.04162 0.91392 A21 2.12334 -0.00037 0.00000 -0.03161 -0.03122 2.09212 A22 1.25981 -0.00202 0.00000 -0.04200 -0.04129 1.21852 A23 2.02224 -0.00132 0.00000 0.00310 0.00216 2.02440 A24 2.01269 0.00121 0.00000 0.03968 0.03842 2.05111 A25 1.90817 0.00098 0.00000 0.02203 0.02119 1.92936 A26 2.07135 0.00105 0.00000 0.01115 0.01072 2.08208 A27 1.23014 0.00039 0.00000 -0.00083 -0.00071 1.22943 A28 2.04551 -0.00059 0.00000 -0.00297 -0.00282 2.04269 A29 2.00693 0.00009 0.00000 0.01360 0.01364 2.02058 A30 1.91789 -0.00007 0.00000 0.00240 0.00223 1.92012 D1 0.32656 -0.00141 0.00000 -0.06016 -0.06045 0.26611 D2 2.54081 0.00036 0.00000 0.04108 0.04109 2.58191 D3 3.08527 -0.00132 0.00000 -0.02821 -0.02872 3.05655 D4 -0.98367 0.00045 0.00000 0.07303 0.07282 -0.91084 D5 1.79730 -0.00166 0.00000 -0.07121 -0.07130 1.72600 D6 -2.27163 0.00011 0.00000 0.03003 0.03025 -2.24139 D7 -2.59551 -0.00019 0.00000 -0.01413 -0.01476 -2.61028 D8 -0.30975 0.00016 0.00000 0.01870 0.01878 -0.29097 D9 0.92906 -0.00025 0.00000 -0.04569 -0.04614 0.88291 D10 -3.06836 0.00010 0.00000 -0.01286 -0.01260 -3.08096 D11 2.22071 -0.00110 0.00000 -0.01403 -0.01470 2.20601 D12 -1.77672 -0.00075 0.00000 0.01880 0.01885 -1.75787 D13 -3.13743 0.00039 0.00000 0.00644 0.00660 -3.13083 D14 1.06144 0.00030 0.00000 0.00922 0.00970 1.07114 D15 -1.05201 0.00039 0.00000 0.00349 0.00321 -1.04880 D16 2.03016 -0.00019 0.00000 -0.02346 -0.02418 2.00599 D17 2.50541 -0.00132 0.00000 -0.04129 -0.04167 2.46374 D18 -1.97315 0.00197 0.00000 0.06414 0.06435 -1.90880 D19 -1.49790 0.00084 0.00000 0.04631 0.04685 -1.45105 D20 -1.22305 -0.00087 0.00000 0.00538 0.00508 -1.21797 D21 -3.12966 -0.00126 0.00000 -0.02274 -0.02371 3.12982 D22 -2.03223 0.00230 0.00000 0.03801 0.03817 -1.99406 D23 -2.48871 0.00308 0.00000 0.04535 0.04514 -2.44357 D24 1.91885 0.00070 0.00000 -0.00225 -0.00205 1.91681 D25 1.46237 0.00148 0.00000 0.00509 0.00492 1.46729 D26 1.31506 -0.00080 0.00000 -0.05250 -0.05304 1.26203 D27 -3.03028 -0.00148 0.00000 -0.05819 -0.05843 -3.08871 D28 -1.40229 -0.00026 0.00000 0.00654 0.00520 -1.39709 D29 1.39262 0.00062 0.00000 -0.00130 -0.00258 1.39004 D30 2.32285 0.00022 0.00000 -0.04823 -0.04774 2.27512 D31 -0.23520 -0.00037 0.00000 -0.01414 -0.01393 -0.24913 D32 -2.49572 -0.00175 0.00000 -0.09084 -0.09154 -2.58726 D33 -0.46629 0.00011 0.00000 -0.03742 -0.03699 -0.50328 D34 -3.02435 -0.00049 0.00000 -0.00333 -0.00318 -3.02752 D35 0.99832 -0.00186 0.00000 -0.08003 -0.08079 0.91753 D36 -2.39009 0.00100 0.00000 0.08542 0.08552 -2.30458 D37 2.46989 0.00035 0.00000 0.08296 0.08308 2.55296 D38 0.17631 0.00099 0.00000 0.06751 0.06750 0.24380 D39 0.40733 0.00069 0.00000 0.06631 0.06629 0.47362 D40 -1.01588 0.00003 0.00000 0.06385 0.06385 -0.95203 D41 2.97373 0.00067 0.00000 0.04840 0.04827 3.02200 Item Value Threshold Converged? Maximum Force 0.006746 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.105127 0.001800 NO RMS Displacement 0.028539 0.001200 NO Predicted change in Energy=-1.520092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226989 -0.520446 0.202327 2 1 0 1.918381 -0.823361 -0.579516 3 6 0 0.169966 -1.397106 0.551270 4 1 0 0.251850 -2.431233 0.202896 5 1 0 -0.152604 -1.378659 1.599750 6 6 0 1.131446 0.854371 0.533335 7 1 0 0.874482 1.093460 1.573408 8 1 0 1.944476 1.501501 0.192071 9 6 0 -0.936939 0.385217 -0.956893 10 1 0 -0.809542 0.305811 -2.032442 11 6 0 -1.305482 -0.781114 -0.240826 12 1 0 -1.670342 -1.619877 -0.844299 13 1 0 -1.926087 -0.651645 0.652475 14 6 0 -0.323905 1.476410 -0.289459 15 1 0 -0.851072 1.889745 0.577111 16 1 0 0.034595 2.288906 -0.933480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086765 0.000000 3 C 1.416895 2.159818 0.000000 4 H 2.145227 2.444329 1.094298 0.000000 5 H 2.143035 3.057211 1.097134 1.795187 0.000000 6 C 1.417328 2.161594 2.448248 3.417319 2.787912 7 H 2.146816 3.065780 2.782809 3.832680 2.677120 8 H 2.145499 2.449696 3.417577 4.281529 3.830748 9 C 2.616601 3.123448 2.583888 3.269667 3.203571 10 H 3.134382 3.290530 3.245756 3.689810 4.057317 11 C 2.584132 3.241881 1.784324 2.311939 2.252533 12 H 3.270887 3.685578 2.320340 2.334468 2.887056 13 H 3.187747 4.040696 2.226970 2.848239 2.138018 14 C 2.575764 3.225047 3.034441 3.980399 3.427809 15 H 3.204344 4.045812 3.441885 4.475189 3.495155 16 H 3.256427 3.655153 3.976115 4.859862 4.461315 6 7 8 9 10 6 C 0.000000 7 H 1.097701 0.000000 8 H 1.093735 1.794290 0.000000 9 C 2.592123 3.191439 3.296781 0.000000 10 H 3.263673 4.056905 3.736676 1.085974 0.000000 11 C 3.035252 3.399664 3.994992 1.417359 2.153428 12 H 3.983691 4.436625 4.887124 2.137981 2.420937 13 H 3.410394 3.425886 4.453007 2.154892 3.061400 14 C 1.783807 2.247900 2.319063 1.418443 2.155025 15 H 2.237027 2.145743 2.848522 2.150383 3.052923 16 H 2.326481 2.901550 2.352556 2.137395 2.419286 11 12 13 14 15 11 C 0.000000 12 H 1.095822 0.000000 13 H 1.095399 1.800892 0.000000 14 C 2.462169 3.421657 2.825392 0.000000 15 H 2.830017 3.874153 2.760434 1.095305 0.000000 16 H 3.420614 4.265366 3.873805 1.097012 1.796001 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 0.015326 -1.301058 -0.413325 2 1 0 0.023762 -1.620747 -1.451971 3 6 0 -1.215934 -0.905423 0.165522 4 1 0 -2.126262 -1.182171 -0.375034 5 1 0 -1.338787 -1.109094 1.236562 6 6 0 1.232167 -0.884277 0.181998 7 1 0 1.337766 -1.059456 1.260473 8 1 0 2.155031 -1.165287 -0.333376 9 6 0 -0.015906 1.315223 -0.386873 10 1 0 -0.027168 1.669164 -1.413488 11 6 0 -1.238608 0.878683 0.181756 12 1 0 -2.147557 1.152181 -0.365818 13 1 0 -1.378358 1.028453 1.257831 14 6 0 1.223407 0.899416 0.163751 15 1 0 1.381359 1.085648 1.231488 16 1 0 2.117507 1.185920 -0.403642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5482513 4.4162950 2.6176384 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0686202322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998899 0.002590 -0.001177 -0.046832 Ang= 5.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104299713218 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 0.001736352 -0.000786936 0.001789101 2 1 0.000149642 0.000142961 -0.000210231 3 6 0.001167894 -0.001380250 0.000018194 4 1 0.000133770 0.000458298 -0.000039429 5 1 -0.001797001 0.000883152 -0.001413831 6 6 -0.000316798 0.000329967 -0.000462731 7 1 -0.001250438 0.000147475 -0.001432067 8 1 -0.000587733 -0.000088853 -0.000500843 9 6 -0.001450634 0.000176107 0.000793287 10 1 0.000210227 -0.000057419 -0.001151452 11 6 0.000507222 0.000448524 -0.000131858 12 1 0.000054048 0.000475575 0.001175280 13 1 0.000545732 0.000526954 -0.000085061 14 6 -0.000217873 0.000710782 -0.000649421 15 1 0.000889863 -0.001065856 0.000876445 16 1 0.000225728 -0.000920482 0.001424618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797001 RMS 0.000847766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527788 RMS 0.000493756 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17062 0.00319 0.00758 0.01292 0.01353 Eigenvalues --- 0.01872 0.02300 0.02539 0.02669 0.02974 Eigenvalues --- 0.03182 0.03863 0.04047 0.04595 0.04793 Eigenvalues --- 0.05145 0.05624 0.05766 0.06163 0.06609 Eigenvalues --- 0.06797 0.07354 0.07672 0.08270 0.09536 Eigenvalues --- 0.11549 0.12762 0.15557 0.18850 0.20128 Eigenvalues --- 0.21599 0.21785 0.25328 0.26119 0.26346 Eigenvalues --- 0.26470 0.27195 0.27846 0.41495 0.51588 Eigenvalues --- 0.59482 0.68900 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.27278 -0.23725 -0.23232 0.22426 0.20281 D17 A15 D41 R14 R15 1 0.19573 0.19062 -0.17727 0.17414 -0.17171 RFO step: Lambda0=3.233450832D-06 Lambda=-4.15445303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01445189 RMS(Int)= 0.00029256 Iteration 2 RMS(Cart)= 0.00025030 RMS(Int)= 0.00014803 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05369 0.00021 0.00000 0.00122 0.00122 2.05491 R2 2.67754 -0.00036 0.00000 -0.00865 -0.00858 2.66897 R3 2.67836 -0.00037 0.00000 -0.00951 -0.00948 2.66888 R4 5.92312 0.00153 0.00000 -0.03280 -0.03284 5.89028 R5 2.06792 -0.00041 0.00000 -0.00227 -0.00227 2.06566 R6 2.07328 0.00025 0.00000 0.00016 0.00015 2.07343 R7 4.25667 -0.00037 0.00000 -0.02377 -0.02376 4.23291 R8 5.45575 -0.00104 0.00000 -0.02897 -0.02891 5.42684 R9 2.07435 0.00027 0.00000 0.00445 0.00441 2.07877 R10 2.06686 -0.00033 0.00000 -0.00453 -0.00453 2.06233 R11 4.24792 -0.00095 0.00000 -0.02093 -0.02100 4.22692 R12 5.48313 -0.00138 0.00000 -0.04650 -0.04641 5.43672 R13 2.05219 0.00047 0.00000 -0.00203 -0.00196 2.05023 R14 2.67842 -0.00117 0.00000 -0.00033 -0.00039 2.67803 R15 2.68047 -0.00068 0.00000 -0.00325 -0.00328 2.67719 R16 2.07080 -0.00019 0.00000 -0.00320 -0.00330 2.06750 R17 2.07000 -0.00032 0.00000 -0.00270 -0.00270 2.06730 R18 2.06983 -0.00014 0.00000 -0.00218 -0.00218 2.06765 R19 2.07305 -0.00056 0.00000 -0.00622 -0.00630 2.06675 A1 2.07068 0.00044 0.00000 0.00222 0.00217 2.07286 A2 2.07290 0.00024 0.00000 -0.00252 -0.00258 2.07032 A3 1.54469 0.00037 0.00000 -0.00259 -0.00254 1.54216 A4 2.08559 -0.00083 0.00000 0.00138 0.00148 2.08708 A5 1.42425 -0.00020 0.00000 0.00986 0.00983 1.43408 A6 1.43741 -0.00066 0.00000 -0.00416 -0.00419 1.43322 A7 2.03809 -0.00005 0.00000 0.00372 0.00304 2.04113 A8 2.03117 0.00000 0.00000 0.01651 0.01612 2.04729 A9 1.91998 0.00034 0.00000 0.01963 0.01921 1.93919 A10 0.89446 0.00056 0.00000 0.02320 0.02311 0.91757 A11 0.85548 0.00060 0.00000 0.02306 0.02301 0.87849 A12 2.03570 -0.00080 0.00000 -0.00363 -0.00374 2.03196 A13 2.03862 0.00002 0.00000 0.00916 0.00901 2.04763 A14 1.91854 0.00064 0.00000 0.01587 0.01575 1.93429 A15 0.89783 0.00007 0.00000 0.02094 0.02098 0.91882 A16 0.84848 -0.00008 0.00000 0.01995 0.01998 0.86846 A17 2.06088 0.00042 0.00000 0.00677 0.00671 2.06759 A18 2.06187 0.00037 0.00000 -0.00106 -0.00092 2.06095 A19 2.10330 -0.00087 0.00000 -0.00923 -0.00938 2.09393 A20 0.91392 0.00010 0.00000 0.02030 0.02020 0.93413 A21 2.09212 0.00038 0.00000 0.00483 0.00472 2.09684 A22 1.21852 -0.00006 0.00000 -0.00444 -0.00435 1.21417 A23 2.02440 0.00032 0.00000 -0.00107 -0.00109 2.02331 A24 2.05111 -0.00061 0.00000 -0.00607 -0.00603 2.04508 A25 1.92936 0.00009 0.00000 0.00901 0.00901 1.93837 A26 2.08208 0.00008 0.00000 -0.00566 -0.00565 2.07642 A27 1.22943 -0.00082 0.00000 -0.02818 -0.02817 1.20125 A28 2.04269 -0.00007 0.00000 0.01122 0.01085 2.05354 A29 2.02058 0.00009 0.00000 0.01354 0.01323 2.03381 A30 1.92012 0.00050 0.00000 0.01367 0.01315 1.93327 D1 0.26611 0.00003 0.00000 -0.03176 -0.03174 0.23437 D2 2.58191 0.00052 0.00000 0.02273 0.02280 2.60471 D3 3.05655 -0.00041 0.00000 -0.02888 -0.02885 3.02770 D4 -0.91084 0.00008 0.00000 0.02561 0.02569 -0.88515 D5 1.72600 0.00025 0.00000 -0.02964 -0.02955 1.69646 D6 -2.24139 0.00074 0.00000 0.02485 0.02500 -2.21639 D7 -2.61028 -0.00008 0.00000 -0.01745 -0.01742 -2.62769 D8 -0.29097 0.00004 0.00000 0.01444 0.01447 -0.27650 D9 0.88291 0.00032 0.00000 -0.02128 -0.02125 0.86167 D10 -3.08096 0.00044 0.00000 0.01061 0.01063 -3.07033 D11 2.20601 -0.00009 0.00000 -0.01258 -0.01262 2.19339 D12 -1.75787 0.00004 0.00000 0.01931 0.01926 -1.73860 D13 -3.13083 0.00010 0.00000 -0.00470 -0.00475 -3.13558 D14 1.07114 -0.00030 0.00000 -0.00632 -0.00631 1.06483 D15 -1.04880 0.00035 0.00000 -0.00637 -0.00648 -1.05528 D16 2.00599 -0.00038 0.00000 -0.01677 -0.01703 1.98895 D17 2.46374 -0.00047 0.00000 -0.02329 -0.02331 2.44043 D18 -1.90880 -0.00009 0.00000 0.02714 0.02728 -1.88152 D19 -1.45105 -0.00017 0.00000 0.02062 0.02100 -1.43004 D20 -1.21797 -0.00034 0.00000 0.00560 0.00567 -1.21230 D21 3.12982 0.00046 0.00000 0.01563 0.01564 -3.13773 D22 -1.99406 -0.00039 0.00000 0.00772 0.00773 -1.98633 D23 -2.44357 -0.00037 0.00000 0.00947 0.00945 -2.43412 D24 1.91681 -0.00029 0.00000 -0.01987 -0.01990 1.89691 D25 1.46729 -0.00027 0.00000 -0.01812 -0.01818 1.44912 D26 1.26203 0.00066 0.00000 -0.01164 -0.01163 1.25039 D27 -3.08871 0.00018 0.00000 -0.01081 -0.01082 -3.09953 D28 -1.39709 0.00015 0.00000 0.01020 0.01033 -1.38676 D29 1.39004 -0.00025 0.00000 -0.00219 -0.00219 1.38785 D30 2.27512 -0.00012 0.00000 -0.02828 -0.02836 2.24676 D31 -0.24913 -0.00053 0.00000 -0.02841 -0.02844 -0.27756 D32 -2.58726 -0.00034 0.00000 -0.03468 -0.03472 -2.62198 D33 -0.50328 0.00002 0.00000 -0.01740 -0.01746 -0.52074 D34 -3.02752 -0.00039 0.00000 -0.01753 -0.01754 -3.04506 D35 0.91753 -0.00020 0.00000 -0.02380 -0.02383 0.89371 D36 -2.30458 0.00011 0.00000 0.03381 0.03372 -2.27086 D37 2.55296 0.00111 0.00000 0.06528 0.06544 2.61840 D38 0.24380 0.00030 0.00000 0.01580 0.01561 0.25942 D39 0.47362 -0.00002 0.00000 0.02451 0.02442 0.49804 D40 -0.95203 0.00099 0.00000 0.05599 0.05614 -0.89588 D41 3.02200 0.00017 0.00000 0.00650 0.00632 3.02832 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.057794 0.001800 NO RMS Displacement 0.014429 0.001200 NO Predicted change in Energy=-2.125853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231703 -0.523641 0.202624 2 1 0 1.925747 -0.828902 -0.576853 3 6 0 0.181239 -1.398272 0.558004 4 1 0 0.248712 -2.426944 0.194485 5 1 0 -0.168286 -1.368718 1.597637 6 6 0 1.135009 0.848460 0.522950 7 1 0 0.858849 1.090787 1.559818 8 1 0 1.934881 1.502449 0.171487 9 6 0 -0.933970 0.383334 -0.963142 10 1 0 -0.778959 0.296690 -2.033444 11 6 0 -1.306236 -0.776268 -0.238526 12 1 0 -1.672957 -1.616375 -0.835802 13 1 0 -1.920639 -0.631309 0.654929 14 6 0 -0.338398 1.478094 -0.289458 15 1 0 -0.846678 1.865337 0.598720 16 1 0 0.026194 2.297257 -0.915698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087412 0.000000 3 C 1.412356 2.157635 0.000000 4 H 2.142172 2.441546 1.093098 0.000000 5 H 2.149462 3.066721 1.097214 1.806256 0.000000 6 C 1.412310 2.156010 2.441047 3.409059 2.787366 7 H 2.141815 3.064122 2.767345 3.822412 2.665633 8 H 2.144870 2.448529 3.411574 4.275959 3.834164 9 C 2.621403 3.129971 2.594551 3.261365 3.195864 10 H 3.117003 3.271705 3.241987 3.665782 4.041195 11 C 2.588352 3.250069 1.798313 2.308699 2.239960 12 H 3.272529 3.692944 2.329873 2.326225 2.871758 13 H 3.186446 4.043639 2.239535 2.853488 2.122077 14 C 2.591197 3.245178 3.043303 3.978469 3.419708 15 H 3.191203 4.040697 3.421902 4.448253 3.452124 16 H 3.265174 3.673689 3.981554 4.857993 4.449050 6 7 8 9 10 6 C 0.000000 7 H 1.100037 0.000000 8 H 1.091340 1.804099 0.000000 9 C 2.589496 3.174904 3.281784 0.000000 10 H 3.240814 4.027970 3.698717 1.084934 0.000000 11 C 3.029730 3.377503 3.983152 1.417155 2.156616 12 H 3.975713 4.413362 4.874237 2.135686 2.427632 13 H 3.397664 3.392638 4.433021 2.149691 3.064631 14 C 1.796489 2.236790 2.319668 1.416706 2.152045 15 H 2.228646 2.105341 2.837479 2.154847 3.064886 16 H 2.323401 2.876989 2.335974 2.141791 2.428971 11 12 13 14 15 11 C 0.000000 12 H 1.094076 0.000000 13 H 1.093968 1.803879 0.000000 14 C 2.453865 3.413982 2.800881 0.000000 15 H 2.808959 3.855243 2.718417 1.094151 0.000000 16 H 3.417673 4.267319 3.851432 1.093679 1.800534 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 -0.025434 -1.307491 -0.408168 2 1 0 -0.026540 -1.636347 -1.444661 3 6 0 -1.240509 -0.878636 0.170128 4 1 0 -2.158168 -1.109002 -0.377319 5 1 0 -1.371002 -1.043172 1.247058 6 6 0 1.200158 -0.921024 0.177654 7 1 0 1.294387 -1.075708 1.262677 8 1 0 2.116281 -1.215327 -0.337251 9 6 0 0.025400 1.313404 -0.399199 10 1 0 0.030366 1.634850 -1.435408 11 6 0 -1.206572 0.919331 0.179835 12 1 0 -2.107812 1.216643 -0.364569 13 1 0 -1.326615 1.078424 1.255495 14 6 0 1.246865 0.874836 0.168900 15 1 0 1.391291 1.027307 1.242707 16 1 0 2.158366 1.119807 -0.383627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5226513 4.4331164 2.6193494 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1093260296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.002069 0.000401 0.014958 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104173949918 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 0.003721206 -0.001249608 0.000194757 2 1 0.000090720 -0.000221105 -0.000310442 3 6 -0.003903656 -0.001969467 -0.000904065 4 1 0.000775536 -0.000326925 0.001271245 5 1 0.000088589 0.000035031 -0.001421305 6 6 -0.000876728 0.002770213 0.002905544 7 1 0.000430126 0.000368330 -0.001978065 8 1 0.000299471 0.000111105 -0.000064529 9 6 -0.000313394 0.000933716 0.002830286 10 1 -0.000493637 -0.000207475 -0.001675257 11 6 0.000125321 0.001696178 -0.002253693 12 1 0.000051587 -0.000312887 0.001413229 13 1 0.000342552 -0.000214930 0.000338021 14 6 0.000587776 -0.001124221 -0.000757185 15 1 -0.000507778 -0.000292641 -0.000089671 16 1 -0.000417691 0.000004687 0.000501131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903656 RMS 0.001342371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856373 RMS 0.000624958 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17119 0.00169 0.00900 0.01094 0.01442 Eigenvalues --- 0.02311 0.02407 0.02559 0.02670 0.02983 Eigenvalues --- 0.03212 0.03867 0.04033 0.04675 0.04822 Eigenvalues --- 0.05165 0.05649 0.05780 0.06031 0.06653 Eigenvalues --- 0.06872 0.07384 0.07760 0.08411 0.09585 Eigenvalues --- 0.11665 0.12872 0.15685 0.18822 0.20212 Eigenvalues --- 0.21648 0.21845 0.25370 0.26116 0.26354 Eigenvalues --- 0.26472 0.27189 0.27846 0.41598 0.51585 Eigenvalues --- 0.59623 0.69045 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.27620 -0.23474 -0.23281 0.22315 0.19984 D17 A15 D41 R14 A10 1 0.19527 0.18940 -0.18041 0.17568 -0.17151 RFO step: Lambda0=7.135648203D-07 Lambda=-2.87034484D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01210228 RMS(Int)= 0.00023605 Iteration 2 RMS(Cart)= 0.00020555 RMS(Int)= 0.00012932 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00034 0.00000 0.00075 0.00075 2.05566 R2 2.66897 0.00269 0.00000 0.00141 0.00137 2.67034 R3 2.66888 0.00286 0.00000 0.00323 0.00324 2.67212 R4 5.89028 0.00142 0.00000 -0.01395 -0.01395 5.87633 R5 2.06566 -0.00007 0.00000 -0.00300 -0.00300 2.06266 R6 2.07343 -0.00083 0.00000 -0.00813 -0.00814 2.06530 R7 4.23291 0.00023 0.00000 0.00184 0.00180 4.23471 R8 5.42684 -0.00111 0.00000 -0.04292 -0.04294 5.38390 R9 2.07877 -0.00160 0.00000 -0.01017 -0.01017 2.06860 R10 2.06233 0.00031 0.00000 0.00024 0.00024 2.06257 R11 4.22692 0.00008 0.00000 -0.01635 -0.01632 4.21060 R12 5.43672 -0.00049 0.00000 -0.02798 -0.02797 5.40875 R13 2.05023 0.00093 0.00000 0.00236 0.00237 2.05260 R14 2.67803 -0.00102 0.00000 -0.00700 -0.00700 2.67104 R15 2.67719 -0.00102 0.00000 -0.00518 -0.00517 2.67201 R16 2.06750 0.00030 0.00000 0.00152 0.00160 2.06910 R17 2.06730 0.00006 0.00000 0.00137 0.00137 2.06867 R18 2.06765 0.00006 0.00000 0.00103 0.00103 2.06867 R19 2.06675 0.00003 0.00000 -0.00265 -0.00268 2.06407 A1 2.07286 -0.00010 0.00000 -0.00305 -0.00299 2.06987 A2 2.07032 0.00044 0.00000 -0.00152 -0.00148 2.06885 A3 1.54216 0.00024 0.00000 -0.01427 -0.01424 1.52791 A4 2.08708 -0.00045 0.00000 0.00500 0.00488 2.09195 A5 1.43408 -0.00052 0.00000 0.00776 0.00773 1.44181 A6 1.43322 -0.00003 0.00000 0.00774 0.00766 1.44088 A7 2.04113 0.00037 0.00000 0.00307 0.00316 2.04428 A8 2.04729 -0.00031 0.00000 0.00618 0.00609 2.05338 A9 1.93919 -0.00046 0.00000 -0.00980 -0.00979 1.92940 A10 0.91757 0.00008 0.00000 0.00938 0.00935 0.92692 A11 0.87849 0.00017 0.00000 0.01402 0.01393 0.89242 A12 2.03196 0.00067 0.00000 0.01940 0.01920 2.05116 A13 2.04763 -0.00006 0.00000 0.00181 0.00157 2.04920 A14 1.93429 -0.00043 0.00000 0.00356 0.00335 1.93764 A15 0.91882 0.00011 0.00000 0.02129 0.02119 0.94001 A16 0.86846 0.00018 0.00000 0.02729 0.02726 0.89572 A17 2.06759 -0.00037 0.00000 -0.00038 -0.00038 2.06721 A18 2.06095 -0.00015 0.00000 0.00028 0.00024 2.06119 A19 2.09393 0.00055 0.00000 0.00128 0.00132 2.09524 A20 0.93413 0.00013 0.00000 0.00519 0.00513 0.93926 A21 2.09684 0.00017 0.00000 -0.00160 -0.00163 2.09521 A22 1.21417 -0.00030 0.00000 -0.03241 -0.03241 1.18176 A23 2.02331 0.00110 0.00000 0.03534 0.03489 2.05820 A24 2.04508 -0.00011 0.00000 0.01037 0.00999 2.05507 A25 1.93837 -0.00052 0.00000 -0.00798 -0.00871 1.92966 A26 2.07642 0.00061 0.00000 0.00337 0.00332 2.07974 A27 1.20125 0.00017 0.00000 0.00200 0.00207 1.20332 A28 2.05354 -0.00066 0.00000 -0.00976 -0.00971 2.04383 A29 2.03381 0.00015 0.00000 0.00828 0.00825 2.04206 A30 1.93327 0.00001 0.00000 -0.00131 -0.00130 1.93196 D1 0.23437 0.00066 0.00000 0.02870 0.02868 0.26305 D2 2.60471 -0.00003 0.00000 0.02381 0.02378 2.62849 D3 3.02770 0.00043 0.00000 0.02973 0.02968 3.05738 D4 -0.88515 -0.00026 0.00000 0.02484 0.02479 -0.86037 D5 1.69646 0.00067 0.00000 0.01718 0.01716 1.71362 D6 -2.21639 -0.00003 0.00000 0.01229 0.01227 -2.20412 D7 -2.62769 0.00008 0.00000 -0.03159 -0.03169 -2.65938 D8 -0.27650 0.00012 0.00000 0.00014 0.00014 -0.27636 D9 0.86167 0.00041 0.00000 -0.03232 -0.03239 0.82927 D10 -3.07033 0.00045 0.00000 -0.00058 -0.00056 -3.07089 D11 2.19339 -0.00009 0.00000 -0.01976 -0.01984 2.17355 D12 -1.73860 -0.00005 0.00000 0.01198 0.01199 -1.72661 D13 -3.13558 0.00003 0.00000 -0.00249 -0.00248 -3.13806 D14 1.06483 0.00011 0.00000 -0.00102 -0.00102 1.06380 D15 -1.05528 0.00044 0.00000 -0.00240 -0.00239 -1.05767 D16 1.98895 -0.00041 0.00000 -0.01341 -0.01336 1.97559 D17 2.44043 -0.00004 0.00000 -0.00608 -0.00628 2.43416 D18 -1.88152 -0.00072 0.00000 -0.01313 -0.01307 -1.89459 D19 -1.43004 -0.00035 0.00000 -0.00580 -0.00599 -1.43603 D20 -1.21230 -0.00046 0.00000 -0.00075 -0.00070 -1.21300 D21 -3.13773 -0.00016 0.00000 0.00242 0.00259 -3.13514 D22 -1.98633 0.00050 0.00000 0.01792 0.01809 -1.96824 D23 -2.43412 0.00039 0.00000 0.02221 0.02221 -2.41192 D24 1.89691 0.00034 0.00000 -0.01048 -0.01046 1.88645 D25 1.44912 0.00023 0.00000 -0.00619 -0.00634 1.44278 D26 1.25039 0.00037 0.00000 -0.01377 -0.01388 1.23651 D27 -3.09953 -0.00045 0.00000 -0.02490 -0.02492 -3.12445 D28 -1.38676 -0.00023 0.00000 -0.00006 -0.00007 -1.38684 D29 1.38785 -0.00003 0.00000 0.00366 0.00362 1.39147 D30 2.24676 -0.00011 0.00000 -0.00727 -0.00720 2.23956 D31 -0.27756 -0.00012 0.00000 -0.00129 -0.00109 -0.27865 D32 -2.62198 -0.00046 0.00000 -0.04266 -0.04285 -2.66483 D33 -0.52074 -0.00016 0.00000 -0.01083 -0.01073 -0.53147 D34 -3.04506 -0.00017 0.00000 -0.00486 -0.00461 -3.04968 D35 0.89371 -0.00051 0.00000 -0.04622 -0.04638 0.84733 D36 -2.27086 0.00003 0.00000 0.00997 0.01003 -2.26083 D37 2.61840 -0.00013 0.00000 0.01064 0.01067 2.62907 D38 0.25942 0.00048 0.00000 0.01457 0.01459 0.27401 D39 0.49804 0.00003 0.00000 0.01338 0.01342 0.51146 D40 -0.89588 -0.00013 0.00000 0.01404 0.01405 -0.88183 D41 3.02832 0.00048 0.00000 0.01798 0.01798 3.04629 Item Value Threshold Converged? Maximum Force 0.002856 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.042557 0.001800 NO RMS Displacement 0.012075 0.001200 NO Predicted change in Energy=-1.454579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229641 -0.527409 0.199161 2 1 0 1.915328 -0.831052 -0.588848 3 6 0 0.180050 -1.403266 0.556982 4 1 0 0.253481 -2.435766 0.210645 5 1 0 -0.179409 -1.369356 1.588527 6 6 0 1.144601 0.845018 0.528818 7 1 0 0.852140 1.102345 1.551814 8 1 0 1.944729 1.497391 0.174560 9 6 0 -0.928656 0.388529 -0.968797 10 1 0 -0.763729 0.301701 -2.038873 11 6 0 -1.309809 -0.767541 -0.250413 12 1 0 -1.679469 -1.626523 -0.819935 13 1 0 -1.898119 -0.629487 0.662377 14 6 0 -0.341447 1.481749 -0.291031 15 1 0 -0.860665 1.854796 0.597567 16 1 0 0.017544 2.310852 -0.904825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087807 0.000000 3 C 1.413083 2.156744 0.000000 4 H 2.143559 2.444592 1.091511 0.000000 5 H 2.150497 3.068983 1.092907 1.795323 0.000000 6 C 1.414022 2.156944 2.446617 3.414508 2.789164 7 H 2.151342 3.074220 2.778396 3.830842 2.678571 8 H 2.147503 2.450572 3.416746 4.281512 3.837904 9 C 2.619411 3.117689 2.601492 3.281032 3.192403 10 H 3.109622 3.250085 3.245936 3.686295 4.036322 11 C 2.590095 3.243468 1.809894 2.332258 2.240912 12 H 3.272542 3.689003 2.324555 2.335223 2.849036 13 H 3.163522 4.018528 2.220052 2.845362 2.087851 14 C 2.597176 3.245116 3.051950 3.994062 3.418741 15 H 3.194214 4.040730 3.420483 4.449713 3.441113 16 H 3.277757 3.684154 3.994742 4.881630 4.449666 6 7 8 9 10 6 C 0.000000 7 H 1.094656 0.000000 8 H 1.091465 1.801844 0.000000 9 C 2.598005 3.167688 3.285298 0.000000 10 H 3.244990 4.018097 3.696581 1.086188 0.000000 11 C 3.038367 3.379130 3.987799 1.413453 2.154083 12 H 3.987859 4.413724 4.886990 2.155531 2.458137 13 H 3.383807 3.369609 4.419169 2.153356 3.074200 14 C 1.812710 2.228155 2.333157 1.413969 2.150764 15 H 2.246212 2.100112 2.859530 2.146638 3.061424 16 H 2.339714 2.862187 2.353898 2.143528 2.435804 11 12 13 14 15 11 C 0.000000 12 H 1.094922 0.000000 13 H 1.094692 1.799760 0.000000 14 C 2.449220 3.425112 2.790973 0.000000 15 H 2.792391 3.846990 2.692986 1.094695 0.000000 16 H 3.415644 4.288354 3.843368 1.092259 1.799006 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 -0.057447 -1.304996 -0.409791 2 1 0 -0.067552 -1.621999 -1.450334 3 6 0 -1.263837 -0.853910 0.171544 4 1 0 -2.188559 -1.079165 -0.362820 5 1 0 -1.395783 -1.002900 1.246178 6 6 0 1.180568 -0.957688 0.178560 7 1 0 1.281327 -1.090196 1.260485 8 1 0 2.088645 -1.269850 -0.340329 9 6 0 0.057886 1.311867 -0.403106 10 1 0 0.071716 1.625093 -1.443059 11 6 0 -1.180960 0.954080 0.175774 12 1 0 -2.096093 1.254159 -0.345128 13 1 0 -1.294297 1.082455 1.256989 14 6 0 1.266167 0.852981 0.170298 15 1 0 1.397600 1.006646 1.246156 16 1 0 2.188735 1.081758 -0.367810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5042610 4.4245009 2.6117888 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0241482491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000167 -0.000113 0.011240 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104212828252 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 0.002526850 0.000448817 0.002240338 2 1 0.000226086 -0.000083996 0.000037909 3 6 0.000052487 -0.000017062 -0.001763687 4 1 0.000027500 -0.000217907 -0.000265071 5 1 -0.000194678 0.000524924 0.000558637 6 6 -0.002447469 0.000793727 -0.001196271 7 1 0.000913944 -0.000465702 0.000290091 8 1 -0.000119396 -0.000233826 -0.000052957 9 6 -0.001038044 -0.000796032 -0.000105764 10 1 -0.000686296 -0.000190118 -0.001398267 11 6 0.000419488 -0.002326193 0.001533923 12 1 0.000371681 0.002279803 -0.000180859 13 1 -0.001073671 0.001063103 -0.000737051 14 6 -0.000096885 -0.000277554 0.000389334 15 1 0.000720247 -0.000172350 0.000312293 16 1 0.000398157 -0.000329634 0.000337403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526850 RMS 0.000982835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930328 RMS 0.000541864 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17108 0.00023 0.00588 0.01075 0.01452 Eigenvalues --- 0.02320 0.02408 0.02636 0.02947 0.03067 Eigenvalues --- 0.03335 0.03806 0.04043 0.04682 0.04825 Eigenvalues --- 0.05169 0.05667 0.05766 0.06389 0.06744 Eigenvalues --- 0.06966 0.07446 0.08052 0.08494 0.09632 Eigenvalues --- 0.11844 0.13005 0.15610 0.18810 0.20262 Eigenvalues --- 0.21890 0.21907 0.25414 0.26119 0.26355 Eigenvalues --- 0.26473 0.27190 0.27853 0.41657 0.51626 Eigenvalues --- 0.59459 0.69112 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D17 1 0.28136 -0.23278 -0.22917 0.22282 0.19948 D23 A15 D41 R14 A10 1 0.19324 0.18378 -0.18155 0.17701 -0.17430 RFO step: Lambda0=2.442112021D-06 Lambda=-3.88735079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02258747 RMS(Int)= 0.00044451 Iteration 2 RMS(Cart)= 0.00040134 RMS(Int)= 0.00017339 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00014 0.00000 0.00149 0.00149 2.05714 R2 2.67034 0.00009 0.00000 -0.00047 -0.00028 2.67006 R3 2.67212 -0.00054 0.00000 -0.01005 -0.01002 2.66209 R4 5.87633 0.00107 0.00000 0.03606 0.03620 5.91254 R5 2.06266 0.00029 0.00000 -0.00286 -0.00286 2.05980 R6 2.06530 0.00111 0.00000 0.01049 0.01054 2.07584 R7 4.23471 -0.00052 0.00000 -0.05870 -0.05859 4.17612 R8 5.38390 0.00044 0.00000 -0.02812 -0.02820 5.35570 R9 2.06860 0.00012 0.00000 -0.00997 -0.00993 2.05867 R10 2.06257 -0.00021 0.00000 -0.00249 -0.00249 2.06008 R11 4.21060 -0.00016 0.00000 -0.02653 -0.02669 4.18391 R12 5.40875 -0.00061 0.00000 -0.05665 -0.05662 5.35213 R13 2.05260 0.00074 0.00000 0.01440 0.01431 2.06691 R14 2.67104 -0.00084 0.00000 0.00026 0.00006 2.67110 R15 2.67201 0.00036 0.00000 -0.00274 -0.00284 2.66917 R16 2.06910 -0.00193 0.00000 -0.02283 -0.02291 2.04620 R17 2.06867 0.00010 0.00000 0.00037 0.00037 2.06904 R18 2.06867 -0.00015 0.00000 -0.00114 -0.00114 2.06753 R19 2.06407 0.00003 0.00000 -0.00519 -0.00520 2.05887 A1 2.06987 0.00006 0.00000 -0.00466 -0.00511 2.06476 A2 2.06885 0.00036 0.00000 0.00478 0.00469 2.07354 A3 1.52791 0.00024 0.00000 -0.02754 -0.02756 1.50035 A4 2.09195 -0.00059 0.00000 -0.00958 -0.00943 2.08252 A5 1.44181 -0.00090 0.00000 -0.01935 -0.01902 1.42279 A6 1.44088 0.00013 0.00000 0.01863 0.01845 1.45933 A7 2.04428 0.00020 0.00000 0.01145 0.01112 2.05541 A8 2.05338 -0.00068 0.00000 -0.00743 -0.00765 2.04573 A9 1.92940 0.00042 0.00000 0.02086 0.02083 1.95023 A10 0.92692 0.00040 0.00000 0.03245 0.03254 0.95945 A11 0.89242 0.00016 0.00000 0.02841 0.02850 0.92093 A12 2.05116 -0.00033 0.00000 0.00769 0.00748 2.05864 A13 2.04920 -0.00011 0.00000 0.00355 0.00342 2.05262 A14 1.93764 0.00001 0.00000 0.00787 0.00779 1.94543 A15 0.94001 -0.00041 0.00000 0.01730 0.01723 0.95724 A16 0.89572 -0.00066 0.00000 0.01011 0.00976 0.90548 A17 2.06721 0.00022 0.00000 -0.00552 -0.00546 2.06175 A18 2.06119 0.00038 0.00000 0.01880 0.01866 2.07985 A19 2.09524 -0.00062 0.00000 -0.01006 -0.01002 2.08522 A20 0.93926 0.00004 0.00000 -0.00610 -0.00626 0.93299 A21 2.09521 -0.00031 0.00000 -0.01232 -0.01249 2.08272 A22 1.18176 0.00129 0.00000 0.02126 0.02131 1.20307 A23 2.05820 -0.00137 0.00000 -0.01505 -0.01554 2.04266 A24 2.05507 -0.00073 0.00000 -0.02166 -0.02179 2.03328 A25 1.92966 0.00085 0.00000 0.01553 0.01533 1.94499 A26 2.07974 0.00039 0.00000 0.00614 0.00603 2.08577 A27 1.20332 -0.00045 0.00000 -0.04508 -0.04503 1.15830 A28 2.04383 0.00022 0.00000 0.00663 0.00644 2.05028 A29 2.04206 -0.00011 0.00000 0.01910 0.01877 2.06083 A30 1.93196 0.00022 0.00000 0.00831 0.00773 1.93969 D1 0.26305 0.00020 0.00000 0.03454 0.03445 0.29750 D2 2.62849 0.00031 0.00000 0.07505 0.07495 2.70345 D3 3.05738 -0.00028 0.00000 0.00532 0.00554 3.06292 D4 -0.86037 -0.00017 0.00000 0.04583 0.04604 -0.81433 D5 1.71362 -0.00004 0.00000 -0.00730 -0.00714 1.70648 D6 -2.20412 0.00007 0.00000 0.03322 0.03336 -2.17076 D7 -2.65938 0.00057 0.00000 -0.06669 -0.06674 -2.72612 D8 -0.27636 0.00002 0.00000 -0.03847 -0.03849 -0.31485 D9 0.82927 0.00111 0.00000 -0.03563 -0.03573 0.79354 D10 -3.07089 0.00056 0.00000 -0.00741 -0.00748 -3.07837 D11 2.17355 0.00029 0.00000 -0.04444 -0.04443 2.12913 D12 -1.72661 -0.00026 0.00000 -0.01622 -0.01617 -1.74278 D13 -3.13806 0.00010 0.00000 0.01508 0.01550 -3.12256 D14 1.06380 -0.00002 0.00000 0.01270 0.01270 1.07651 D15 -1.05767 0.00041 0.00000 0.02244 0.02253 -1.03514 D16 1.97559 0.00036 0.00000 -0.00749 -0.00740 1.96820 D17 2.43416 -0.00058 0.00000 -0.02763 -0.02721 2.40695 D18 -1.89459 0.00041 0.00000 0.02760 0.02765 -1.86694 D19 -1.43603 -0.00052 0.00000 0.00746 0.00784 -1.42819 D20 -1.21300 0.00026 0.00000 0.00171 0.00160 -1.21140 D21 -3.13514 0.00045 0.00000 0.01454 0.01454 -3.12060 D22 -1.96824 -0.00027 0.00000 0.02687 0.02686 -1.94138 D23 -2.41192 -0.00055 0.00000 0.02476 0.02483 -2.38708 D24 1.88645 0.00028 0.00000 0.00213 0.00204 1.88849 D25 1.44278 0.00000 0.00000 0.00003 0.00002 1.44279 D26 1.23651 0.00070 0.00000 0.03232 0.03223 1.26873 D27 -3.12445 0.00067 0.00000 0.01835 0.01811 -3.10634 D28 -1.38684 -0.00062 0.00000 -0.01678 -0.01685 -1.40368 D29 1.39147 -0.00081 0.00000 -0.00948 -0.00949 1.38198 D30 2.23956 -0.00015 0.00000 0.01439 0.01427 2.25382 D31 -0.27865 -0.00036 0.00000 0.00303 0.00295 -0.27570 D32 -2.66483 0.00095 0.00000 0.02477 0.02463 -2.64020 D33 -0.53147 -0.00018 0.00000 0.00076 0.00076 -0.53071 D34 -3.04968 -0.00038 0.00000 -0.01060 -0.01056 -3.06024 D35 0.84733 0.00092 0.00000 0.01114 0.01112 0.85845 D36 -2.26083 0.00020 0.00000 -0.01725 -0.01724 -2.27807 D37 2.62907 0.00049 0.00000 0.03200 0.03214 2.66121 D38 0.27401 -0.00001 0.00000 -0.01352 -0.01366 0.26035 D39 0.51146 0.00019 0.00000 -0.00872 -0.00870 0.50276 D40 -0.88183 0.00048 0.00000 0.04054 0.04068 -0.84115 D41 3.04629 -0.00002 0.00000 -0.00499 -0.00512 3.04118 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.072768 0.001800 NO RMS Displacement 0.022612 0.001200 NO Predicted change in Energy=-2.021338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247228 -0.517782 0.196790 2 1 0 1.913980 -0.809059 -0.612923 3 6 0 0.196405 -1.394762 0.547597 4 1 0 0.260510 -2.427174 0.203920 5 1 0 -0.189686 -1.330848 1.574009 6 6 0 1.152420 0.844929 0.541060 7 1 0 0.825170 1.095252 1.549544 8 1 0 1.949794 1.507694 0.204367 9 6 0 -0.931814 0.372013 -0.973816 10 1 0 -0.780640 0.269079 -2.052179 11 6 0 -1.318258 -0.774284 -0.242648 12 1 0 -1.695550 -1.615862 -0.809968 13 1 0 -1.913893 -0.600452 0.659450 14 6 0 -0.340593 1.461547 -0.296739 15 1 0 -0.834206 1.819087 0.611858 16 1 0 0.035342 2.292604 -0.892593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088593 0.000000 3 C 1.412937 2.154047 0.000000 4 H 2.149289 2.453465 1.089999 0.000000 5 H 2.150007 3.079017 1.098487 1.811560 0.000000 6 C 1.408720 2.155766 2.435205 3.408200 2.757216 7 H 2.147081 3.080288 2.756704 3.812746 2.629922 8 H 2.143877 2.456948 3.408289 4.282157 3.809280 9 C 2.628741 3.102212 2.590188 3.262538 3.153079 10 H 3.128779 3.239570 3.237563 3.666573 4.007272 11 C 2.615457 3.253563 1.817603 2.328944 2.209905 12 H 3.298376 3.703844 2.339093 2.347843 2.834115 13 H 3.195868 4.039191 2.257608 2.876187 2.083935 14 C 2.585052 3.215389 3.026512 3.966628 3.364513 15 H 3.156835 3.994968 3.375665 4.404038 3.356074 16 H 3.248645 3.637006 3.961913 4.850706 4.389096 6 7 8 9 10 6 C 0.000000 7 H 1.089401 0.000000 8 H 1.090149 1.801218 0.000000 9 C 2.619643 3.158704 3.313842 0.000000 10 H 3.285302 4.029093 3.752523 1.093761 0.000000 11 C 3.056190 3.361755 4.010911 1.413487 2.156859 12 H 3.998962 4.389927 4.906527 2.135834 2.435806 13 H 3.391964 3.342177 4.424868 2.139563 3.064846 14 C 1.819674 2.214032 2.345018 1.412466 2.167300 15 H 2.213748 2.038804 2.830843 2.148933 3.082610 16 H 2.323572 2.832228 2.341907 2.151896 2.470854 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.094888 1.799422 0.000000 14 C 2.440839 3.401435 2.764311 0.000000 15 H 2.773095 3.816068 2.649936 1.094092 0.000000 16 H 3.414742 4.275385 3.818132 1.089506 1.801029 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 0.176651 -1.301453 -0.413257 2 1 0 0.218241 -1.587532 -1.462764 3 6 0 -1.088880 -1.051948 0.163429 4 1 0 -1.968658 -1.422105 -0.362947 5 1 0 -1.180156 -1.182472 1.250308 6 6 0 1.328197 -0.756368 0.187840 7 1 0 1.427119 -0.838614 1.269618 8 1 0 2.283143 -0.915559 -0.313319 9 6 0 -0.176151 1.303502 -0.409154 10 1 0 -0.236956 1.619887 -1.454390 11 6 0 -1.331396 0.749241 0.187626 12 1 0 -2.272864 0.905619 -0.323882 13 1 0 -1.435949 0.885621 1.268944 14 6 0 1.090986 1.047563 0.159985 15 1 0 1.196645 1.186905 1.240012 16 1 0 1.972999 1.405019 -0.370393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5116499 4.4194986 2.6179286 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1154658460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996417 0.000526 -0.000588 -0.084572 Ang= 9.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104693197147 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.000283144 -0.001944269 -0.000800730 2 1 0.001375242 -0.000208180 0.001288221 3 6 -0.006725141 0.000129241 0.001531484 4 1 0.000541006 -0.000160858 0.000379564 5 1 0.002784816 -0.001925033 -0.000451897 6 6 0.000246059 -0.000150287 -0.002307827 7 1 0.001630329 -0.000005621 0.003374590 8 1 -0.000079386 0.000482824 -0.000299997 9 6 0.001464061 0.002496050 -0.002975937 10 1 -0.000260370 0.001411127 0.002766818 11 6 0.002871842 0.003460327 0.001456839 12 1 -0.001303934 -0.003845892 -0.001340351 13 1 0.000491752 -0.001529653 0.000480171 14 6 -0.000752273 0.000773720 -0.001095117 15 1 -0.001682479 0.000771647 -0.000692074 16 1 -0.000884667 0.000244857 -0.001313759 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725141 RMS 0.001864264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004072271 RMS 0.001099580 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 31 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17206 -0.00202 0.00689 0.01094 0.01546 Eigenvalues --- 0.02331 0.02400 0.02623 0.02943 0.03157 Eigenvalues --- 0.03419 0.03780 0.04313 0.04683 0.04838 Eigenvalues --- 0.05161 0.05688 0.05844 0.06425 0.06823 Eigenvalues --- 0.07045 0.07537 0.08240 0.08691 0.09799 Eigenvalues --- 0.11975 0.13136 0.15590 0.19098 0.20410 Eigenvalues --- 0.21923 0.22147 0.25441 0.26120 0.26357 Eigenvalues --- 0.26472 0.27189 0.27868 0.41761 0.51601 Eigenvalues --- 0.59626 0.69139 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.26523 -0.24733 -0.23271 0.22247 0.20410 A15 D17 D41 D38 R14 1 0.19300 0.18492 -0.18433 -0.17778 0.17607 RFO step: Lambda0=4.655111509D-05 Lambda=-2.02345327D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.04184452 RMS(Int)= 0.00333541 Iteration 2 RMS(Cart)= 0.00354869 RMS(Int)= 0.00065923 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00065920 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00006 0.00000 -0.00045 -0.00045 2.05669 R2 2.67006 0.00258 0.00000 0.00018 -0.00013 2.66994 R3 2.66209 0.00184 0.00000 0.01696 0.01752 2.67961 R4 5.91254 -0.00031 0.00000 0.23540 0.23359 6.14612 R5 2.05980 0.00006 0.00000 0.00011 0.00011 2.05991 R6 2.07584 -0.00243 0.00000 -0.01583 -0.01712 2.05872 R7 4.17612 0.00032 0.00000 -0.04931 -0.04792 4.12820 R8 5.35570 -0.00020 0.00000 -0.07841 -0.07866 5.27704 R9 2.05867 0.00130 0.00000 0.00706 0.00717 2.06584 R10 2.06008 0.00033 0.00000 -0.00155 -0.00155 2.05853 R11 4.18391 0.00144 0.00000 -0.05771 -0.05691 4.12701 R12 5.35213 0.00199 0.00000 0.01848 0.01829 5.37043 R13 2.06691 -0.00251 0.00000 -0.01901 -0.01739 2.04952 R14 2.67110 0.00255 0.00000 0.00279 0.00353 2.67463 R15 2.66917 -0.00112 0.00000 0.00461 0.00459 2.67377 R16 2.04620 0.00407 0.00000 0.02324 0.02344 2.06963 R17 2.06904 -0.00011 0.00000 0.00149 0.00149 2.07053 R18 2.06753 0.00044 0.00000 0.00479 0.00479 2.07233 R19 2.05887 -0.00070 0.00000 -0.00817 -0.00792 2.05095 A1 2.06476 0.00026 0.00000 0.00631 0.00604 2.07080 A2 2.07354 -0.00100 0.00000 -0.02181 -0.02139 2.05215 A3 1.50035 0.00074 0.00000 0.03386 0.03427 1.53462 A4 2.08252 0.00080 0.00000 0.00707 0.00639 2.08891 A5 1.42279 0.00110 0.00000 -0.01045 -0.01082 1.41197 A6 1.45933 -0.00162 0.00000 -0.04464 -0.04498 1.41435 A7 2.05541 -0.00036 0.00000 -0.00582 -0.00557 2.04984 A8 2.04573 0.00081 0.00000 0.00969 0.00905 2.05478 A9 1.95023 -0.00101 0.00000 -0.00774 -0.00740 1.94283 A10 0.95945 -0.00114 0.00000 0.01246 0.01281 0.97226 A11 0.92093 -0.00108 0.00000 0.02209 0.02249 0.94342 A12 2.05864 -0.00056 0.00000 -0.01796 -0.01764 2.04101 A13 2.05262 0.00043 0.00000 0.00380 0.00359 2.05621 A14 1.94543 0.00010 0.00000 0.00466 0.00456 1.95000 A15 0.95724 0.00056 0.00000 0.00828 0.00856 0.96580 A16 0.90548 0.00091 0.00000 -0.00002 0.00065 0.90613 A17 2.06175 -0.00002 0.00000 0.01906 0.01999 2.08174 A18 2.07985 -0.00054 0.00000 0.00001 -0.00055 2.07930 A19 2.08522 0.00056 0.00000 0.00040 -0.00170 2.08352 A20 0.93299 0.00022 0.00000 -0.08143 -0.08161 0.85138 A21 2.08272 0.00166 0.00000 0.05302 0.05332 2.13603 A22 1.20307 -0.00131 0.00000 -0.05955 -0.05995 1.14312 A23 2.04266 0.00099 0.00000 0.00750 0.00674 2.04940 A24 2.03328 0.00090 0.00000 0.01018 0.01123 2.04451 A25 1.94499 -0.00096 0.00000 -0.00589 -0.00641 1.93858 A26 2.08577 -0.00073 0.00000 -0.01492 -0.01585 2.06992 A27 1.15830 0.00131 0.00000 0.00400 0.00430 1.16259 A28 2.05028 -0.00014 0.00000 -0.01617 -0.01650 2.03378 A29 2.06083 -0.00030 0.00000 -0.01571 -0.01623 2.04460 A30 1.93969 -0.00024 0.00000 -0.00316 -0.00368 1.93601 D1 0.29750 -0.00061 0.00000 0.01846 0.01865 0.31616 D2 2.70345 -0.00178 0.00000 0.01011 0.01037 2.71381 D3 3.06292 -0.00066 0.00000 -0.01065 -0.01122 3.05170 D4 -0.81433 -0.00183 0.00000 -0.01900 -0.01950 -0.83383 D5 1.70648 0.00080 0.00000 0.05029 0.05087 1.75735 D6 -2.17076 -0.00036 0.00000 0.04194 0.04258 -2.12818 D7 -2.72612 0.00025 0.00000 -0.03395 -0.03400 -2.76012 D8 -0.31485 0.00025 0.00000 -0.04512 -0.04500 -0.35985 D9 0.79354 0.00002 0.00000 -0.01079 -0.01028 0.78326 D10 -3.07837 0.00002 0.00000 -0.02196 -0.02128 -3.09965 D11 2.12913 0.00013 0.00000 -0.05180 -0.05284 2.07629 D12 -1.74278 0.00013 0.00000 -0.06297 -0.06385 -1.80663 D13 -3.12256 -0.00015 0.00000 0.02530 0.02586 -3.09670 D14 1.07651 -0.00007 0.00000 0.02426 0.02519 1.10170 D15 -1.03514 -0.00105 0.00000 0.00388 0.00388 -1.03126 D16 1.96820 -0.00071 0.00000 -0.02973 -0.02973 1.93847 D17 2.40695 0.00110 0.00000 -0.01490 -0.01500 2.39195 D18 -1.86694 -0.00160 0.00000 -0.03739 -0.03733 -1.90427 D19 -1.42819 0.00020 0.00000 -0.02255 -0.02260 -1.45078 D20 -1.21140 -0.00103 0.00000 -0.01591 -0.01649 -1.22789 D21 -3.12060 -0.00114 0.00000 0.01078 0.01240 -3.10820 D22 -1.94138 -0.00035 0.00000 -0.01931 -0.01971 -1.96109 D23 -2.38708 0.00034 0.00000 -0.00179 -0.00140 -2.38848 D24 1.88849 -0.00050 0.00000 -0.00918 -0.00967 1.87882 D25 1.44279 0.00019 0.00000 0.00834 0.00864 1.45143 D26 1.26873 -0.00165 0.00000 0.05527 0.05525 1.32399 D27 -3.10634 -0.00104 0.00000 0.04195 0.04201 -3.06433 D28 -1.40368 0.00183 0.00000 -0.01094 -0.01198 -1.41566 D29 1.38198 0.00195 0.00000 0.04831 0.04727 1.42925 D30 2.25382 -0.00007 0.00000 0.10917 0.11065 2.36447 D31 -0.27570 0.00017 0.00000 0.07504 0.07532 -0.20039 D32 -2.64020 -0.00055 0.00000 0.06305 0.06353 -2.57667 D33 -0.53071 0.00004 0.00000 0.04979 0.05100 -0.47971 D34 -3.06024 0.00027 0.00000 0.01566 0.01567 -3.04457 D35 0.85845 -0.00045 0.00000 0.00367 0.00388 0.86233 D36 -2.27807 0.00001 0.00000 -0.16353 -0.16304 -2.44111 D37 2.66121 -0.00122 0.00000 -0.15493 -0.15458 2.50664 D38 0.26035 -0.00020 0.00000 -0.10611 -0.10630 0.15405 D39 0.50276 0.00001 0.00000 -0.09963 -0.09927 0.40349 D40 -0.84115 -0.00122 0.00000 -0.09103 -0.09080 -0.93195 D41 3.04118 -0.00019 0.00000 -0.04222 -0.04252 2.99865 Item Value Threshold Converged? Maximum Force 0.004072 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.217614 0.001800 NO RMS Displacement 0.043182 0.001200 NO Predicted change in Energy=-7.436716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250606 -0.537151 0.220505 2 1 0 1.932378 -0.811634 -0.582216 3 6 0 0.200588 -1.423185 0.550061 4 1 0 0.288866 -2.455260 0.210576 5 1 0 -0.208561 -1.371595 1.558423 6 6 0 1.135088 0.839096 0.541903 7 1 0 0.763603 1.085107 1.540176 8 1 0 1.944749 1.501619 0.238344 9 6 0 -0.940728 0.392943 -0.978892 10 1 0 -0.895796 0.337628 -2.061107 11 6 0 -1.288343 -0.763487 -0.240613 12 1 0 -1.684906 -1.618102 -0.799038 13 1 0 -1.840627 -0.612810 0.693618 14 6 0 -0.315218 1.476364 -0.317932 15 1 0 -0.824033 1.867175 0.571432 16 1 0 0.058546 2.285272 -0.937512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088354 0.000000 3 C 1.412870 2.157578 0.000000 4 H 2.145736 2.455842 1.090056 0.000000 5 H 2.148369 3.078881 1.089430 1.799571 0.000000 6 C 1.417990 2.150400 2.447707 3.417404 2.779543 7 H 2.147190 3.077045 2.754785 3.811484 2.642124 8 H 2.153772 2.454508 3.419611 4.289477 3.825534 9 C 2.665628 3.140557 2.634126 3.322498 3.176103 10 H 3.252388 3.392122 3.334774 3.790012 4.061371 11 C 2.590390 3.239145 1.810327 2.356535 2.184550 12 H 3.290160 3.712432 2.326617 2.369795 2.792487 13 H 3.128143 3.987837 2.200880 2.857042 1.996818 14 C 2.606906 3.218147 3.070317 4.012717 3.412177 15 H 3.195005 4.013069 3.446269 4.477969 3.441307 16 H 3.275374 3.637074 3.998212 4.883011 4.435506 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 H 1.089328 1.806476 0.000000 9 C 2.611682 3.119221 3.322169 0.000000 10 H 3.339404 4.035042 3.835498 1.084558 0.000000 11 C 3.008924 3.286182 3.976555 1.415352 2.163503 12 H 3.973451 4.332950 4.897266 2.151848 2.457721 13 H 3.314502 3.222048 4.359719 2.149103 3.063420 14 C 1.802447 2.183919 2.327560 1.414897 2.161585 15 H 2.212685 2.017594 2.812603 2.142541 3.045476 16 H 2.332174 2.841908 2.356801 2.140367 2.442652 11 12 13 14 15 11 C 0.000000 12 H 1.095202 0.000000 13 H 1.095676 1.806345 0.000000 14 C 2.443334 3.418073 2.777543 0.000000 15 H 2.792021 3.842713 2.683042 1.096628 0.000000 16 H 3.405100 4.277280 3.829663 1.085317 1.797404 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 -0.204989 -1.309261 -0.410500 2 1 0 -0.219717 -1.597284 -1.459947 3 6 0 -1.362704 -0.721816 0.147000 4 1 0 -2.301766 -0.853947 -0.390519 5 1 0 -1.506938 -0.808360 1.223366 6 6 0 1.058887 -1.075991 0.188581 7 1 0 1.112225 -1.151635 1.277850 8 1 0 1.935892 -1.510919 -0.289263 9 6 0 0.207122 1.324234 -0.389604 10 1 0 0.257229 1.760221 -1.381406 11 6 0 -1.058103 1.062227 0.188132 12 1 0 -1.937104 1.486202 -0.308929 13 1 0 -1.138958 1.153526 1.277000 14 6 0 1.358044 0.700990 0.147869 15 1 0 1.523138 0.822968 1.225115 16 1 0 2.286462 0.816928 -0.402141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107560 4.4035226 2.5966251 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0019089803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990183 -0.003937 0.000830 0.139721 Ang= -16.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105348472848 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.002699810 0.003434793 -0.003467700 2 1 0.001744308 -0.001588747 0.001772190 3 6 0.001987345 0.003871371 -0.001770603 4 1 -0.000782156 0.000134519 -0.000969561 5 1 0.002227597 -0.001844105 0.004492173 6 6 -0.004882026 -0.001032846 -0.001172771 7 1 0.004142068 -0.000565087 0.003673296 8 1 0.000369091 -0.000163536 -0.000392365 9 6 -0.001556132 -0.004470033 0.002023700 10 1 0.002215835 -0.001269167 -0.000778830 11 6 -0.002780267 -0.000609984 -0.003456529 12 1 0.000281261 0.002054398 0.000385832 13 1 -0.001445579 0.000662189 -0.001083508 14 6 0.000463757 -0.001730964 0.003137611 15 1 -0.000110887 0.000681390 -0.000379970 16 1 0.000825597 0.002435807 -0.002012965 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882026 RMS 0.002216112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002982671 RMS 0.001073018 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17031 0.00286 0.01061 0.01143 0.01518 Eigenvalues --- 0.02312 0.02401 0.02591 0.02926 0.03144 Eigenvalues --- 0.03394 0.03744 0.04432 0.04633 0.04776 Eigenvalues --- 0.05173 0.05662 0.05778 0.06390 0.06796 Eigenvalues --- 0.07007 0.07451 0.08208 0.08709 0.09730 Eigenvalues --- 0.11848 0.13114 0.15620 0.19036 0.20511 Eigenvalues --- 0.21946 0.22410 0.25424 0.26120 0.26357 Eigenvalues --- 0.26465 0.27178 0.27875 0.41592 0.51592 Eigenvalues --- 0.59579 0.69024 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 -0.27578 0.23411 0.23401 -0.22003 -0.19606 D17 A15 R14 D41 R15 1 -0.19157 -0.18972 -0.17683 0.17459 0.17228 RFO step: Lambda0=3.591151541D-05 Lambda=-2.32415303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03170723 RMS(Int)= 0.00105179 Iteration 2 RMS(Cart)= 0.00090926 RMS(Int)= 0.00032385 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00032385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 0.00019 0.00000 -0.00150 -0.00150 2.05519 R2 2.66994 -0.00154 0.00000 0.00298 0.00317 2.67310 R3 2.67961 -0.00134 0.00000 -0.00557 -0.00530 2.67431 R4 6.14612 -0.00226 0.00000 -0.16083 -0.16116 5.98496 R5 2.05991 0.00011 0.00000 0.00409 0.00409 2.06400 R6 2.05872 0.00210 0.00000 0.01176 0.01135 2.07008 R7 4.12820 0.00192 0.00000 0.08375 0.08424 4.21244 R8 5.27704 0.00149 0.00000 0.10647 0.10646 5.38349 R9 2.06584 0.00109 0.00000 0.00494 0.00513 2.07097 R10 2.05853 0.00028 0.00000 0.00447 0.00447 2.06300 R11 4.12701 0.00048 0.00000 0.07802 0.07816 4.20516 R12 5.37043 0.00081 0.00000 0.05488 0.05476 5.42518 R13 2.04952 0.00202 0.00000 0.00252 0.00284 2.05236 R14 2.67463 -0.00282 0.00000 0.00145 0.00138 2.67600 R15 2.67377 0.00261 0.00000 0.00254 0.00232 2.67608 R16 2.06963 -0.00298 0.00000 -0.00005 -0.00029 2.06934 R17 2.07053 -0.00010 0.00000 -0.00084 -0.00084 2.06969 R18 2.07233 -0.00001 0.00000 -0.00242 -0.00242 2.06990 R19 2.05095 0.00244 0.00000 0.01317 0.01315 2.06410 A1 2.07080 -0.00039 0.00000 0.00112 0.00067 2.07146 A2 2.05215 0.00104 0.00000 0.01595 0.01564 2.06779 A3 1.53462 0.00017 0.00000 0.01428 0.01433 1.54895 A4 2.08891 -0.00022 0.00000 -0.00170 -0.00171 2.08720 A5 1.41197 -0.00071 0.00000 0.00834 0.00857 1.42055 A6 1.41435 0.00157 0.00000 0.01537 0.01517 1.42952 A7 2.04984 -0.00011 0.00000 -0.00819 -0.00848 2.04136 A8 2.05478 -0.00024 0.00000 -0.00973 -0.01095 2.04383 A9 1.94283 0.00021 0.00000 -0.01170 -0.01142 1.93141 A10 0.97226 -0.00008 0.00000 -0.04751 -0.04737 0.92490 A11 0.94342 0.00008 0.00000 -0.05101 -0.05084 0.89259 A12 2.04101 0.00041 0.00000 -0.00210 -0.00234 2.03867 A13 2.05621 -0.00063 0.00000 -0.00998 -0.01044 2.04577 A14 1.95000 -0.00047 0.00000 -0.01687 -0.01714 1.93286 A15 0.96580 -0.00137 0.00000 -0.03871 -0.03851 0.92729 A16 0.90613 -0.00146 0.00000 -0.02995 -0.02957 0.87656 A17 2.08174 -0.00070 0.00000 -0.01294 -0.01308 2.06866 A18 2.07930 0.00046 0.00000 -0.00970 -0.01006 2.06924 A19 2.08352 0.00024 0.00000 0.00998 0.00945 2.09297 A20 0.85138 0.00031 0.00000 0.05131 0.05114 0.90252 A21 2.13603 -0.00177 0.00000 -0.02898 -0.02871 2.10733 A22 1.14312 0.00184 0.00000 0.04973 0.04970 1.19282 A23 2.04940 0.00013 0.00000 -0.00767 -0.00837 2.04103 A24 2.04451 -0.00053 0.00000 -0.00081 -0.00008 2.04443 A25 1.93858 -0.00019 0.00000 -0.00685 -0.00717 1.93141 A26 2.06992 0.00065 0.00000 0.01047 0.00998 2.07990 A27 1.16259 0.00069 0.00000 0.03270 0.03265 1.19524 A28 2.03378 0.00020 0.00000 0.00927 0.00905 2.04283 A29 2.04460 0.00009 0.00000 -0.00818 -0.00843 2.03617 A30 1.93601 -0.00041 0.00000 -0.00554 -0.00528 1.93073 D1 0.31616 -0.00085 0.00000 -0.05248 -0.05237 0.26379 D2 2.71381 -0.00094 0.00000 -0.09696 -0.09674 2.61707 D3 3.05170 0.00053 0.00000 -0.00710 -0.00694 3.04476 D4 -0.83383 0.00044 0.00000 -0.05158 -0.05132 -0.88515 D5 1.75735 -0.00097 0.00000 -0.03137 -0.03100 1.72635 D6 -2.12818 -0.00106 0.00000 -0.07585 -0.07537 -2.20355 D7 -2.76012 0.00215 0.00000 0.10868 0.10888 -2.65124 D8 -0.35985 0.00104 0.00000 0.06317 0.06337 -0.29648 D9 0.78326 0.00110 0.00000 0.06711 0.06696 0.85023 D10 -3.09965 -0.00001 0.00000 0.02160 0.02145 -3.07820 D11 2.07629 0.00133 0.00000 0.08744 0.08729 2.16357 D12 -1.80663 0.00022 0.00000 0.04193 0.04178 -1.76485 D13 -3.09670 -0.00056 0.00000 -0.02575 -0.02575 -3.12245 D14 1.10170 -0.00022 0.00000 -0.02288 -0.02260 1.07910 D15 -1.03126 0.00026 0.00000 -0.01425 -0.01425 -1.04551 D16 1.93847 0.00130 0.00000 0.04554 0.04551 1.98397 D17 2.39195 0.00025 0.00000 0.04770 0.04844 2.44040 D18 -1.90427 0.00109 0.00000 0.00500 0.00496 -1.89931 D19 -1.45078 0.00004 0.00000 0.00717 0.00790 -1.44289 D20 -1.22789 0.00127 0.00000 0.01235 0.01242 -1.21547 D21 -3.10820 0.00047 0.00000 -0.02052 -0.01952 -3.12772 D22 -1.96109 -0.00007 0.00000 -0.01988 -0.01986 -1.98095 D23 -2.38848 -0.00122 0.00000 -0.03559 -0.03591 -2.42439 D24 1.87882 0.00106 0.00000 0.02063 0.02062 1.89944 D25 1.45143 -0.00008 0.00000 0.00492 0.00456 1.45599 D26 1.32399 0.00009 0.00000 -0.05158 -0.05165 1.27233 D27 -3.06433 0.00044 0.00000 -0.02953 -0.02915 -3.09348 D28 -1.41566 -0.00161 0.00000 0.01640 0.01618 -1.39948 D29 1.42925 -0.00157 0.00000 -0.02922 -0.02895 1.40029 D30 2.36447 -0.00039 0.00000 -0.07479 -0.07443 2.29005 D31 -0.20039 0.00010 0.00000 -0.04691 -0.04695 -0.24734 D32 -2.57667 0.00095 0.00000 -0.02437 -0.02428 -2.60095 D33 -0.47971 -0.00046 0.00000 -0.02568 -0.02526 -0.50497 D34 -3.04457 0.00003 0.00000 0.00220 0.00222 -3.04235 D35 0.86233 0.00088 0.00000 0.02474 0.02489 0.88722 D36 -2.44111 0.00106 0.00000 0.11088 0.11111 -2.33000 D37 2.50664 -0.00011 0.00000 0.06351 0.06353 2.57016 D38 0.15405 0.00022 0.00000 0.07131 0.07148 0.22553 D39 0.40349 0.00093 0.00000 0.06128 0.06141 0.46490 D40 -0.93195 -0.00023 0.00000 0.01390 0.01383 -0.91812 D41 2.99865 0.00010 0.00000 0.02170 0.02178 3.02043 Item Value Threshold Converged? Maximum Force 0.002983 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.139228 0.001800 NO RMS Displacement 0.031666 0.001200 NO Predicted change in Energy=-1.342114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237044 -0.525780 0.208683 2 1 0 1.932900 -0.824527 -0.571906 3 6 0 0.181970 -1.403907 0.550228 4 1 0 0.262630 -2.435046 0.199233 5 1 0 -0.176453 -1.374740 1.584957 6 6 0 1.134952 0.848209 0.531909 7 1 0 0.837279 1.093857 1.557613 8 1 0 1.943061 1.501285 0.196879 9 6 0 -0.937669 0.387067 -0.968069 10 1 0 -0.824410 0.310648 -2.045504 11 6 0 -1.302293 -0.773026 -0.242453 12 1 0 -1.681053 -1.621788 -0.821479 13 1 0 -1.897770 -0.627924 0.665227 14 6 0 -0.328488 1.476326 -0.298879 15 1 0 -0.842202 1.867580 0.585882 16 1 0 0.036711 2.293747 -0.924589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087559 0.000000 3 C 1.414546 2.158847 0.000000 4 H 2.143564 2.445042 1.092223 0.000000 5 H 2.147752 3.066621 1.095437 1.799242 0.000000 6 C 1.415183 2.157122 2.445513 3.413411 2.787506 7 H 2.145379 3.068458 2.771837 3.824732 2.668777 8 H 2.146530 2.449599 3.415616 4.280018 3.832834 9 C 2.635795 3.140871 2.601232 3.281407 3.193957 10 H 3.167107 3.326089 3.269607 3.709358 4.054705 11 C 2.590924 3.252333 1.797051 2.325163 2.229127 12 H 3.282949 3.709254 2.323770 2.341185 2.848823 13 H 3.169531 4.030283 2.222767 2.854850 2.089634 14 C 2.591706 3.237645 3.045865 3.987025 3.420604 15 H 3.192760 4.035976 3.428240 4.459007 3.457458 16 H 3.267237 3.666544 3.983570 4.865747 4.449838 6 7 8 9 10 6 C 0.000000 7 H 1.095911 0.000000 8 H 1.091693 1.800097 0.000000 9 C 2.599681 3.166870 3.301089 0.000000 10 H 3.281940 4.044389 3.755634 1.086063 0.000000 11 C 3.027904 3.362032 3.987207 1.416081 2.157247 12 H 3.982766 4.401909 4.891302 2.146999 2.442618 13 H 3.375521 3.352816 4.416430 2.149338 3.062855 14 C 1.796217 2.225277 2.325152 1.416122 2.157647 15 H 2.225122 2.088915 2.836050 2.148440 3.057539 16 H 2.327466 2.870883 2.349437 2.141666 2.435295 11 12 13 14 15 11 C 0.000000 12 H 1.095047 0.000000 13 H 1.095230 1.801396 0.000000 14 C 2.451747 3.420650 2.796428 0.000000 15 H 2.805463 3.854870 2.710730 1.095346 0.000000 16 H 3.415162 4.277003 3.847842 1.092273 1.798785 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 -0.038603 -1.312271 -0.409103 2 1 0 -0.036968 -1.635572 -1.447495 3 6 0 -1.253653 -0.865609 0.161062 4 1 0 -2.171693 -1.102464 -0.381205 5 1 0 -1.388210 -1.024047 1.236596 6 6 0 1.190754 -0.936000 0.182375 7 1 0 1.279969 -1.072198 1.266123 8 1 0 2.105351 -1.251197 -0.323547 9 6 0 0.039151 1.322333 -0.393894 10 1 0 0.040458 1.689467 -1.416021 11 6 0 -1.193585 0.930313 0.182271 12 1 0 -2.105502 1.237429 -0.340429 13 1 0 -1.304441 1.063732 1.263677 14 6 0 1.257023 0.858861 0.160527 15 1 0 1.405655 1.012697 1.234783 16 1 0 2.168864 1.096386 -0.391911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5076603 4.4341093 2.6103166 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0437840504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998106 0.001880 -0.000409 -0.061481 Ang= 7.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104057794776 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.000927531 0.000350485 -0.000196966 2 1 0.000339112 -0.000314651 0.000224313 3 6 -0.000715078 0.000056939 -0.000492005 4 1 0.000001586 -0.000077176 -0.000026117 5 1 0.000152025 -0.000071103 -0.000028856 6 6 -0.001267079 0.000401723 0.000124821 7 1 0.000725407 0.000032356 0.000214219 8 1 -0.000103049 0.000038031 -0.000367353 9 6 -0.000650283 -0.000823505 0.000729936 10 1 0.000550795 -0.000259162 -0.000746322 11 6 -0.000174388 -0.000467173 -0.000315679 12 1 0.000311960 0.001233818 0.000522865 13 1 -0.000265935 0.000303847 -0.000210892 14 6 0.000089233 -0.000493623 0.000508207 15 1 0.000034337 -0.000120152 0.000064103 16 1 0.000043825 0.000209346 -0.000004275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267079 RMS 0.000460226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162793 RMS 0.000272803 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17044 0.00322 0.01071 0.01196 0.01543 Eigenvalues --- 0.02290 0.02419 0.02565 0.02936 0.03155 Eigenvalues --- 0.03406 0.03771 0.04452 0.04715 0.04804 Eigenvalues --- 0.05245 0.05633 0.05749 0.06442 0.06801 Eigenvalues --- 0.06967 0.07401 0.08225 0.08808 0.09740 Eigenvalues --- 0.11939 0.12972 0.15509 0.19097 0.20486 Eigenvalues --- 0.21950 0.22524 0.25584 0.26119 0.26368 Eigenvalues --- 0.26470 0.27189 0.27849 0.41611 0.51733 Eigenvalues --- 0.59385 0.69189 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 -0.27709 0.23824 0.23464 -0.22232 -0.20064 D17 A15 D41 R14 R15 1 -0.19329 -0.18814 0.17722 -0.17491 0.17133 RFO step: Lambda0=8.412313146D-07 Lambda=-8.15425210D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00730912 RMS(Int)= 0.00004809 Iteration 2 RMS(Cart)= 0.00004099 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 0.00014 0.00000 0.00001 0.00001 2.05520 R2 2.67310 0.00045 0.00000 0.00002 0.00002 2.67312 R3 2.67431 0.00029 0.00000 -0.00074 -0.00074 2.67357 R4 5.98496 0.00000 0.00000 -0.03406 -0.03409 5.95087 R5 2.06400 0.00008 0.00000 0.00047 0.00047 2.06448 R6 2.07008 0.00023 0.00000 0.00213 0.00211 2.07218 R7 4.21244 -0.00006 0.00000 0.00553 0.00556 4.21800 R8 5.38349 -0.00014 0.00000 0.01238 0.01237 5.39587 R9 2.07097 0.00021 0.00000 0.00090 0.00090 2.07188 R10 2.06300 0.00006 0.00000 0.00072 0.00072 2.06372 R11 4.20516 -0.00010 0.00000 0.00858 0.00859 4.21375 R12 5.42518 -0.00024 0.00000 0.00036 0.00036 5.42554 R13 2.05236 0.00077 0.00000 0.00265 0.00268 2.05504 R14 2.67600 -0.00096 0.00000 0.00042 0.00043 2.67643 R15 2.67608 0.00005 0.00000 -0.00024 -0.00024 2.67584 R16 2.06934 -0.00116 0.00000 -0.00435 -0.00434 2.06499 R17 2.06969 0.00001 0.00000 -0.00027 -0.00027 2.06942 R18 2.06990 -0.00001 0.00000 -0.00036 -0.00036 2.06954 R19 2.06410 0.00029 0.00000 0.00093 0.00094 2.06504 A1 2.07146 0.00004 0.00000 -0.00099 -0.00100 2.07046 A2 2.06779 0.00035 0.00000 0.00247 0.00247 2.07026 A3 1.54895 0.00009 0.00000 0.00246 0.00247 1.55142 A4 2.08720 -0.00042 0.00000 0.00050 0.00048 2.08768 A5 1.42055 -0.00034 0.00000 0.00151 0.00151 1.42205 A6 1.42952 0.00014 0.00000 0.00153 0.00151 1.43104 A7 2.04136 0.00011 0.00000 0.00021 0.00021 2.04158 A8 2.04383 -0.00020 0.00000 -0.00258 -0.00260 2.04123 A9 1.93141 0.00002 0.00000 -0.00091 -0.00090 1.93051 A10 0.92490 0.00003 0.00000 -0.00416 -0.00415 0.92075 A11 0.89259 -0.00005 0.00000 -0.00549 -0.00548 0.88710 A12 2.03867 0.00000 0.00000 0.00126 0.00127 2.03994 A13 2.04577 -0.00009 0.00000 -0.00125 -0.00125 2.04452 A14 1.93286 -0.00001 0.00000 -0.00001 -0.00002 1.93284 A15 0.92729 -0.00028 0.00000 -0.00395 -0.00394 0.92334 A16 0.87656 -0.00032 0.00000 -0.00047 -0.00045 0.87612 A17 2.06866 0.00001 0.00000 -0.00115 -0.00115 2.06751 A18 2.06924 0.00015 0.00000 -0.00133 -0.00133 2.06791 A19 2.09297 -0.00015 0.00000 -0.00051 -0.00055 2.09241 A20 0.90252 0.00011 0.00000 0.01230 0.01228 0.91480 A21 2.10733 -0.00016 0.00000 -0.00405 -0.00405 2.10328 A22 1.19282 0.00046 0.00000 0.00842 0.00841 1.20123 A23 2.04103 -0.00038 0.00000 -0.00638 -0.00640 2.03462 A24 2.04443 -0.00026 0.00000 -0.00080 -0.00079 2.04364 A25 1.93141 0.00021 0.00000 0.00269 0.00268 1.93409 A26 2.07990 0.00032 0.00000 0.00236 0.00234 2.08224 A27 1.19524 0.00004 0.00000 0.00527 0.00528 1.20051 A28 2.04283 -0.00010 0.00000 0.00015 0.00014 2.04298 A29 2.03617 -0.00005 0.00000 0.00014 0.00014 2.03631 A30 1.93073 0.00005 0.00000 -0.00005 -0.00005 1.93068 D1 0.26379 0.00001 0.00000 -0.00945 -0.00944 0.25434 D2 2.61707 -0.00007 0.00000 -0.01386 -0.01386 2.60322 D3 3.04476 0.00000 0.00000 -0.00291 -0.00292 3.04184 D4 -0.88515 -0.00008 0.00000 -0.00732 -0.00733 -0.89248 D5 1.72635 -0.00008 0.00000 -0.00553 -0.00551 1.72084 D6 -2.20355 -0.00016 0.00000 -0.00994 -0.00993 -2.21348 D7 -2.65124 0.00040 0.00000 0.01965 0.01966 -2.63158 D8 -0.29648 0.00026 0.00000 0.01965 0.01965 -0.27683 D9 0.85023 0.00048 0.00000 0.01383 0.01384 0.86407 D10 -3.07820 0.00034 0.00000 0.01383 0.01384 -3.06436 D11 2.16357 0.00029 0.00000 0.01644 0.01643 2.18001 D12 -1.76485 0.00015 0.00000 0.01643 0.01643 -1.74842 D13 -3.12245 -0.00014 0.00000 -0.00481 -0.00480 -3.12726 D14 1.07910 -0.00020 0.00000 -0.00317 -0.00317 1.07594 D15 -1.04551 0.00019 0.00000 -0.00289 -0.00288 -1.04839 D16 1.98397 0.00015 0.00000 0.00492 0.00492 1.98889 D17 2.44040 -0.00022 0.00000 0.00293 0.00293 2.44332 D18 -1.89931 0.00012 0.00000 0.00131 0.00131 -1.89800 D19 -1.44289 -0.00024 0.00000 -0.00068 -0.00068 -1.44356 D20 -1.21547 0.00004 0.00000 0.00339 0.00339 -1.21208 D21 -3.12772 0.00008 0.00000 -0.00064 -0.00061 -3.12833 D22 -1.98095 0.00001 0.00000 -0.00431 -0.00431 -1.98526 D23 -2.42439 -0.00024 0.00000 -0.00723 -0.00721 -2.43160 D24 1.89944 0.00017 0.00000 -0.00372 -0.00373 1.89571 D25 1.45599 -0.00007 0.00000 -0.00664 -0.00663 1.44936 D26 1.27233 0.00021 0.00000 -0.01480 -0.01480 1.25753 D27 -3.09348 0.00005 0.00000 -0.01275 -0.01274 -3.10622 D28 -1.39948 -0.00033 0.00000 0.00447 0.00446 -1.39502 D29 1.40029 -0.00035 0.00000 -0.00504 -0.00506 1.39524 D30 2.29005 -0.00016 0.00000 -0.01960 -0.01958 2.27047 D31 -0.24734 -0.00023 0.00000 -0.01563 -0.01563 -0.26297 D32 -2.60095 0.00021 0.00000 -0.01128 -0.01128 -2.61223 D33 -0.50497 -0.00021 0.00000 -0.00978 -0.00976 -0.51473 D34 -3.04235 -0.00028 0.00000 -0.00581 -0.00581 -3.04816 D35 0.88722 0.00016 0.00000 -0.00147 -0.00146 0.88575 D36 -2.33000 0.00027 0.00000 0.02677 0.02677 -2.30322 D37 2.57016 0.00012 0.00000 0.01930 0.01930 2.58947 D38 0.22553 0.00022 0.00000 0.01904 0.01904 0.24457 D39 0.46490 0.00028 0.00000 0.01699 0.01699 0.48189 D40 -0.91812 0.00014 0.00000 0.00952 0.00952 -0.90860 D41 3.02043 0.00023 0.00000 0.00926 0.00926 3.02969 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.037328 0.001800 NO RMS Displacement 0.007305 0.001200 NO Predicted change in Energy=-4.067236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235768 -0.525321 0.207876 2 1 0 1.935234 -0.829125 -0.567526 3 6 0 0.179533 -1.402141 0.549233 4 1 0 0.258063 -2.433289 0.197004 5 1 0 -0.173613 -1.374575 1.586997 6 6 0 1.135241 0.848822 0.529226 7 1 0 0.849908 1.097691 1.558167 8 1 0 1.938813 1.501753 0.181987 9 6 0 -0.935191 0.385411 -0.966492 10 1 0 -0.804656 0.303448 -2.042994 11 6 0 -1.304438 -0.773701 -0.241203 12 1 0 -1.681662 -1.616516 -0.825552 13 1 0 -1.905725 -0.626321 0.662097 14 6 0 -0.332219 1.476085 -0.294263 15 1 0 -0.848299 1.862425 0.591044 16 1 0 0.029453 2.297335 -0.917872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087565 0.000000 3 C 1.414556 2.158236 0.000000 4 H 2.143914 2.443512 1.092474 0.000000 5 H 2.146989 3.063776 1.096552 1.799806 0.000000 6 C 1.414794 2.158324 2.445529 3.413512 2.788454 7 H 2.146239 3.067429 2.777860 3.830256 2.675916 8 H 2.145687 2.448423 3.415045 4.278983 3.835317 9 C 2.630901 3.142230 2.595259 3.274545 3.193409 10 H 3.149064 3.311605 3.255349 3.692789 4.048557 11 C 2.591528 3.256537 1.794964 2.321135 2.232069 12 H 3.281780 3.710592 2.323798 2.339930 2.855371 13 H 3.175768 4.038078 2.227765 2.857171 2.101318 14 C 2.591593 3.244997 3.042623 3.984091 3.419146 15 H 3.192411 4.041631 3.422802 4.453365 3.453302 16 H 3.269541 3.678246 3.982592 4.865595 4.449554 6 7 8 9 10 6 C 0.000000 7 H 1.096389 0.000000 8 H 1.092072 1.800792 0.000000 9 C 2.595884 3.172984 3.290156 0.000000 10 H 3.267561 4.041876 3.730027 1.087480 0.000000 11 C 3.029551 3.373581 3.984402 1.416308 2.157888 12 H 3.980987 4.411109 4.883296 2.141213 2.436712 13 H 3.382481 3.371746 4.420371 2.148916 3.065019 14 C 1.795837 2.229821 2.320573 1.415994 2.157854 15 H 2.228372 2.098583 2.839966 2.148265 3.061123 16 H 2.327026 2.871074 2.342712 2.142045 2.436642 11 12 13 14 15 11 C 0.000000 12 H 1.092748 0.000000 13 H 1.095089 1.801053 0.000000 14 C 2.451441 3.415764 2.794755 0.000000 15 H 2.801760 3.847632 2.705006 1.095156 0.000000 16 H 3.415905 4.272548 3.845645 1.092770 1.799006 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 -0.025842 -1.312488 -0.406589 2 1 0 -0.024829 -1.645285 -1.441984 3 6 0 -1.244201 -0.874690 0.163413 4 1 0 -2.160853 -1.119392 -0.378223 5 1 0 -1.376478 -1.038060 1.239628 6 6 0 1.200778 -0.923342 0.181299 7 1 0 1.299175 -1.066678 1.263815 8 1 0 2.116669 -1.221737 -0.333217 9 6 0 0.025909 1.317889 -0.397649 10 1 0 0.024746 1.665919 -1.427933 11 6 0 -1.203653 0.919724 0.181636 12 1 0 -2.112428 1.219812 -0.345786 13 1 0 -1.315458 1.062257 1.261637 14 6 0 1.247249 0.871801 0.163040 15 1 0 1.389245 1.029805 1.237395 16 1 0 2.158763 1.119997 -0.386222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5136940 4.4344586 2.6137353 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0677718202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000972 -0.000104 -0.004874 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104013922380 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.001662467 0.000097064 0.000089025 2 1 0.000139815 -0.000035307 -0.000008515 3 6 -0.001598132 -0.000455080 0.000164587 4 1 0.000182135 -0.000064831 0.000100568 5 1 -0.000035139 0.000016743 -0.000596633 6 6 -0.000728532 0.000739357 0.000134809 7 1 0.000349920 0.000007599 -0.000319352 8 1 0.000122050 -0.000085557 -0.000025516 9 6 -0.000322562 0.000053859 0.000204112 10 1 0.000063605 -0.000043477 -0.000158337 11 6 0.000515453 0.000423971 -0.000206168 12 1 -0.000091465 -0.000148902 0.000369247 13 1 -0.000121850 0.000090438 -0.000077729 14 6 -0.000293026 -0.000490469 -0.000000080 15 1 0.000103004 -0.000120415 0.000142656 16 1 0.000052258 0.000015008 0.000187327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662467 RMS 0.000423566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162017 RMS 0.000193068 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17130 0.00349 0.00638 0.01218 0.01715 Eigenvalues --- 0.02252 0.02388 0.02530 0.02945 0.03093 Eigenvalues --- 0.03371 0.03598 0.04407 0.04722 0.04807 Eigenvalues --- 0.05237 0.05539 0.05797 0.06506 0.06811 Eigenvalues --- 0.06974 0.07384 0.08256 0.08925 0.09762 Eigenvalues --- 0.11800 0.12926 0.15391 0.18957 0.20451 Eigenvalues --- 0.21922 0.22628 0.25649 0.26116 0.26372 Eigenvalues --- 0.26469 0.27190 0.27837 0.41610 0.51748 Eigenvalues --- 0.58394 0.69124 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.27953 -0.23935 -0.23393 0.22458 0.19780 D17 A15 D41 R14 R15 1 0.19547 0.18529 -0.17590 0.17513 -0.17136 RFO step: Lambda0=1.795740192D-07 Lambda=-5.90101735D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00868519 RMS(Int)= 0.00007070 Iteration 2 RMS(Cart)= 0.00007024 RMS(Int)= 0.00002945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00011 0.00000 -0.00032 -0.00032 2.05488 R2 2.67312 0.00116 0.00000 0.00282 0.00281 2.67593 R3 2.67357 0.00038 0.00000 -0.00038 -0.00037 2.67320 R4 5.95087 0.00034 0.00000 -0.00001 0.00000 5.95087 R5 2.06448 0.00004 0.00000 0.00082 0.00082 2.06529 R6 2.07218 -0.00028 0.00000 -0.00114 -0.00114 2.07105 R7 4.21800 -0.00010 0.00000 0.00513 0.00513 4.22313 R8 5.39587 -0.00034 0.00000 -0.01182 -0.01185 5.38402 R9 2.07188 -0.00019 0.00000 0.00002 0.00003 2.07191 R10 2.06372 0.00005 0.00000 0.00103 0.00103 2.06474 R11 4.21375 0.00004 0.00000 0.00693 0.00695 4.22071 R12 5.42554 -0.00031 0.00000 -0.01467 -0.01469 5.41085 R13 2.05504 0.00002 0.00000 -0.00393 -0.00396 2.05108 R14 2.67643 -0.00040 0.00000 0.00009 0.00009 2.67653 R15 2.67584 -0.00023 0.00000 -0.00077 -0.00077 2.67507 R16 2.06499 0.00017 0.00000 0.00293 0.00298 2.06797 R17 2.06942 0.00001 0.00000 0.00115 0.00115 2.07057 R18 2.06954 0.00002 0.00000 0.00022 0.00022 2.06976 R19 2.06504 0.00015 0.00000 0.00184 0.00188 2.06692 A1 2.07046 0.00013 0.00000 0.00024 0.00027 2.07073 A2 2.07026 0.00012 0.00000 0.00005 0.00007 2.07033 A3 1.55142 0.00012 0.00000 0.01206 0.01205 1.56347 A4 2.08768 -0.00031 0.00000 0.00139 0.00134 2.08902 A5 1.42205 -0.00025 0.00000 -0.00496 -0.00495 1.41711 A6 1.43104 -0.00004 0.00000 -0.00196 -0.00196 1.42907 A7 2.04158 -0.00005 0.00000 -0.00661 -0.00659 2.03499 A8 2.04123 -0.00007 0.00000 0.00065 0.00060 2.04183 A9 1.93051 0.00002 0.00000 -0.00059 -0.00062 1.92989 A10 0.92075 -0.00002 0.00000 -0.00376 -0.00379 0.91696 A11 0.88710 0.00003 0.00000 0.00242 0.00247 0.88957 A12 2.03994 -0.00002 0.00000 0.00397 0.00393 2.04387 A13 2.04452 -0.00006 0.00000 -0.00717 -0.00720 2.03731 A14 1.93284 -0.00002 0.00000 -0.00938 -0.00942 1.92342 A15 0.92334 -0.00005 0.00000 -0.00486 -0.00492 0.91842 A16 0.87612 -0.00008 0.00000 0.00202 0.00202 0.87814 A17 2.06751 0.00000 0.00000 0.00085 0.00085 2.06836 A18 2.06791 0.00011 0.00000 0.00531 0.00528 2.07319 A19 2.09241 -0.00012 0.00000 -0.00765 -0.00765 2.08477 A20 0.91480 0.00010 0.00000 0.00372 0.00368 0.91848 A21 2.10328 0.00009 0.00000 0.00295 0.00292 2.10620 A22 1.20123 0.00010 0.00000 0.00509 0.00508 1.20632 A23 2.03462 0.00027 0.00000 0.01110 0.01111 2.04573 A24 2.04364 -0.00022 0.00000 -0.00503 -0.00502 2.03862 A25 1.93409 -0.00015 0.00000 -0.00641 -0.00639 1.92770 A26 2.08224 0.00028 0.00000 0.01368 0.01362 2.09585 A27 1.20051 -0.00006 0.00000 -0.00571 -0.00569 1.19483 A28 2.04298 0.00000 0.00000 0.00269 0.00271 2.04569 A29 2.03631 0.00003 0.00000 0.00209 0.00207 2.03839 A30 1.93068 0.00002 0.00000 -0.00055 -0.00057 1.93011 D1 0.25434 0.00013 0.00000 -0.01537 -0.01539 0.23896 D2 2.60322 0.00003 0.00000 -0.02360 -0.02361 2.57960 D3 3.04184 -0.00001 0.00000 -0.01010 -0.01013 3.03171 D4 -0.89248 -0.00011 0.00000 -0.01833 -0.01835 -0.91083 D5 1.72084 0.00010 0.00000 -0.00426 -0.00428 1.71656 D6 -2.21348 0.00000 0.00000 -0.01248 -0.01251 -2.22598 D7 -2.63158 0.00016 0.00000 0.03026 0.03024 -2.60135 D8 -0.27683 0.00003 0.00000 0.01073 0.01073 -0.26609 D9 0.86407 0.00030 0.00000 0.02496 0.02493 0.88901 D10 -3.06436 0.00017 0.00000 0.00543 0.00543 -3.05893 D11 2.18001 0.00006 0.00000 0.01743 0.01743 2.19744 D12 -1.74842 -0.00006 0.00000 -0.00209 -0.00207 -1.75050 D13 -3.12726 -0.00004 0.00000 -0.00158 -0.00157 -3.12883 D14 1.07594 -0.00017 0.00000 -0.00015 -0.00015 1.07579 D15 -1.04839 0.00007 0.00000 -0.00340 -0.00336 -1.05176 D16 1.98889 -0.00003 0.00000 0.00944 0.00946 1.99835 D17 2.44332 0.00009 0.00000 0.01486 0.01479 2.45812 D18 -1.89800 -0.00016 0.00000 -0.00094 -0.00093 -1.89892 D19 -1.44356 -0.00003 0.00000 0.00448 0.00441 -1.43915 D20 -1.21208 -0.00017 0.00000 0.01030 0.01034 -1.20174 D21 -3.12833 0.00005 0.00000 0.01433 0.01433 -3.11400 D22 -1.98526 0.00010 0.00000 -0.00539 -0.00541 -1.99067 D23 -2.43160 -0.00005 0.00000 -0.01226 -0.01218 -2.44379 D24 1.89571 0.00023 0.00000 0.01248 0.01243 1.90814 D25 1.44936 0.00009 0.00000 0.00561 0.00566 1.45502 D26 1.25753 0.00011 0.00000 -0.01774 -0.01777 1.23977 D27 -3.10622 0.00001 0.00000 -0.02006 -0.02009 -3.12631 D28 -1.39502 -0.00013 0.00000 0.00097 0.00095 -1.39407 D29 1.39524 -0.00017 0.00000 -0.00517 -0.00523 1.39001 D30 2.27047 0.00000 0.00000 -0.00992 -0.00988 2.26059 D31 -0.26297 -0.00013 0.00000 -0.00815 -0.00815 -0.27111 D32 -2.61223 0.00005 0.00000 -0.00497 -0.00497 -2.61721 D33 -0.51473 -0.00001 0.00000 -0.00639 -0.00634 -0.52107 D34 -3.04816 -0.00014 0.00000 -0.00462 -0.00461 -3.05277 D35 0.88575 0.00005 0.00000 -0.00145 -0.00143 0.88432 D36 -2.30322 0.00021 0.00000 0.01807 0.01811 -2.28512 D37 2.58947 0.00017 0.00000 0.01806 0.01808 2.60754 D38 0.24457 0.00011 0.00000 0.01322 0.01322 0.25779 D39 0.48189 0.00019 0.00000 0.01364 0.01366 0.49555 D40 -0.90860 0.00016 0.00000 0.01362 0.01362 -0.89497 D41 3.02969 0.00009 0.00000 0.00878 0.00877 3.03846 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.028539 0.001800 NO RMS Displacement 0.008679 0.001200 NO Predicted change in Energy=-2.969785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236045 -0.522941 0.211370 2 1 0 1.945661 -0.831955 -0.552424 3 6 0 0.175147 -1.398924 0.546524 4 1 0 0.258295 -2.427878 0.187661 5 1 0 -0.176242 -1.380224 1.584447 6 6 0 1.134720 0.852633 0.525408 7 1 0 0.863944 1.111144 1.555922 8 1 0 1.943898 1.497668 0.174739 9 6 0 -0.936549 0.384577 -0.972401 10 1 0 -0.799841 0.299819 -2.045803 11 6 0 -1.307308 -0.772592 -0.244688 12 1 0 -1.688761 -1.623255 -0.817758 13 1 0 -1.910201 -0.617189 0.656936 14 6 0 -0.336670 1.471727 -0.292599 15 1 0 -0.848601 1.848586 0.599323 16 1 0 0.022675 2.300782 -0.908931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087394 0.000000 3 C 1.416043 2.159598 0.000000 4 H 2.141342 2.437602 1.092906 0.000000 5 H 2.148215 3.060930 1.095950 1.799281 0.000000 6 C 1.414599 2.158051 2.447597 3.412323 2.797469 7 H 2.148607 3.064453 2.791732 3.842347 2.699947 8 H 2.141322 2.440474 3.414227 4.272159 3.842464 9 C 2.635350 3.156496 2.593044 3.268532 3.198446 10 H 3.149063 3.323985 3.249075 3.680808 4.048473 11 C 2.595951 3.268032 1.793316 2.319054 2.234784 12 H 3.290028 3.729019 2.320720 2.334376 2.849099 13 H 3.179038 4.046771 2.229794 2.863772 2.109292 14 C 2.589618 3.253229 3.034258 3.973859 3.417991 15 H 3.181257 4.039767 3.405461 4.436533 3.442055 16 H 3.271201 3.693104 3.978620 4.859862 4.450427 6 7 8 9 10 6 C 0.000000 7 H 1.096406 0.000000 8 H 1.092615 1.795374 0.000000 9 C 2.598589 3.187804 3.294219 0.000000 10 H 3.264851 4.049550 3.727432 1.085386 0.000000 11 C 3.032804 3.391901 3.987523 1.416357 2.156757 12 H 3.988252 4.430304 4.890953 2.149680 2.448773 13 H 3.383669 3.389866 4.422580 2.146223 3.062450 14 C 1.793712 2.233501 2.328104 1.415585 2.159078 15 H 2.220573 2.095641 2.846307 2.149738 3.065574 16 H 2.321876 2.863297 2.347431 2.143824 2.443944 11 12 13 14 15 11 C 0.000000 12 H 1.094323 0.000000 13 H 1.095699 1.798868 0.000000 14 C 2.445690 3.418019 2.782299 0.000000 15 H 2.791655 3.842872 2.685211 1.095272 0.000000 16 H 3.414044 4.281985 3.834384 1.093767 1.799564 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 0.021526 -1.315609 -0.402305 2 1 0 0.032744 -1.663950 -1.432333 3 6 0 -1.211989 -0.912962 0.164701 4 1 0 -2.116009 -1.189334 -0.383760 5 1 0 -1.345394 -1.085085 1.238798 6 6 0 1.235341 -0.879732 0.178861 7 1 0 1.353884 -1.028337 1.258662 8 1 0 2.155794 -1.152445 -0.342870 9 6 0 -0.020967 1.319399 -0.402668 10 1 0 -0.034734 1.659350 -1.433351 11 6 0 -1.234627 0.880141 0.180555 12 1 0 -2.162455 1.144095 -0.336173 13 1 0 -1.344030 1.024088 1.261233 14 6 0 1.210782 0.913757 0.164898 15 1 0 1.340763 1.067193 1.241552 16 1 0 2.119048 1.194464 -0.376010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5093862 4.4389542 2.6133609 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0598728269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.000533 -0.000170 -0.017398 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104023584931 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000570168 -0.000488873 0.000571224 2 1 -0.000168553 0.000005780 -0.000344366 3 6 -0.000790544 -0.000495595 -0.000523297 4 1 0.000055452 -0.000197638 0.000311126 5 1 -0.000356120 0.000360429 -0.000587322 6 6 0.000711047 0.000321379 0.000600475 7 1 -0.000479141 -0.000266516 -0.000554321 8 1 -0.000318849 0.000346653 -0.000477673 9 6 -0.000001811 -0.000589926 0.001180409 10 1 0.000022211 0.000241380 -0.001053970 11 6 0.000349243 -0.000888242 0.000796744 12 1 0.000406882 0.001059891 0.000097196 13 1 0.000017431 -0.000046056 0.000033150 14 6 0.000776403 0.001042175 -0.000111593 15 1 -0.000516813 -0.000049949 -0.000177829 16 1 -0.000277007 -0.000354892 0.000240047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180409 RMS 0.000519842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959564 RMS 0.000277493 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17113 -0.00095 0.00473 0.01355 0.01872 Eigenvalues --- 0.01986 0.02343 0.02571 0.02953 0.03180 Eigenvalues --- 0.03289 0.03508 0.04362 0.04741 0.04827 Eigenvalues --- 0.05210 0.05532 0.06197 0.06640 0.06934 Eigenvalues --- 0.07139 0.07400 0.08209 0.09009 0.09753 Eigenvalues --- 0.11691 0.12849 0.15346 0.18828 0.20534 Eigenvalues --- 0.21918 0.22718 0.25667 0.26113 0.26376 Eigenvalues --- 0.26468 0.27194 0.27818 0.41554 0.51756 Eigenvalues --- 0.57754 0.69049 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.27693 -0.24915 -0.23400 0.22517 0.20009 D23 A15 R14 R15 D41 1 0.19428 0.18346 0.17560 -0.17126 -0.17125 RFO step: Lambda0=1.530094356D-06 Lambda=-1.10489283D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.06370271 RMS(Int)= 0.00322322 Iteration 2 RMS(Cart)= 0.00354260 RMS(Int)= 0.00121916 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00121916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05488 0.00013 0.00000 0.00267 0.00267 2.05755 R2 2.67593 0.00051 0.00000 -0.00435 -0.00505 2.67088 R3 2.67320 0.00062 0.00000 0.01313 0.01229 2.68550 R4 5.95087 0.00006 0.00000 0.11781 0.11708 6.06795 R5 2.06529 0.00009 0.00000 0.00438 0.00438 2.06967 R6 2.07105 0.00005 0.00000 0.01662 0.01599 2.08704 R7 4.22313 -0.00074 0.00000 -0.09497 -0.09434 4.12879 R8 5.38402 -0.00023 0.00000 -0.11394 -0.11374 5.27027 R9 2.07191 -0.00010 0.00000 -0.00933 -0.00891 2.06300 R10 2.06474 0.00012 0.00000 0.00816 0.00816 2.07290 R11 4.22071 -0.00034 0.00000 -0.05243 -0.05302 4.16768 R12 5.41085 0.00002 0.00000 -0.07688 -0.07715 5.33369 R13 2.05108 0.00096 0.00000 0.03571 0.03569 2.08677 R14 2.67653 -0.00001 0.00000 0.00334 0.00464 2.68116 R15 2.67507 0.00005 0.00000 0.00970 0.01049 2.68556 R16 2.06797 -0.00077 0.00000 -0.02644 -0.02606 2.04191 R17 2.07057 0.00001 0.00000 0.00303 0.00303 2.07360 R18 2.06976 0.00008 0.00000 0.00797 0.00797 2.07774 R19 2.06692 -0.00049 0.00000 -0.02024 -0.01881 2.04811 A1 2.07073 0.00002 0.00000 -0.00852 -0.00662 2.06411 A2 2.07033 0.00005 0.00000 -0.01236 -0.00933 2.06099 A3 1.56347 -0.00011 0.00000 0.12742 0.12682 1.69030 A4 2.08902 -0.00016 0.00000 0.02700 0.02129 2.11032 A5 1.41711 0.00002 0.00000 -0.04470 -0.04391 1.37320 A6 1.42907 -0.00018 0.00000 -0.05941 -0.05803 1.37105 A7 2.03499 0.00021 0.00000 -0.00331 -0.00294 2.03205 A8 2.04183 0.00005 0.00000 -0.00314 -0.00336 2.03847 A9 1.92989 -0.00029 0.00000 -0.02887 -0.02945 1.90044 A10 0.91696 -0.00008 0.00000 0.00184 0.00083 0.91779 A11 0.88957 -0.00029 0.00000 0.02575 0.02564 0.91521 A12 2.04387 -0.00031 0.00000 -0.00483 -0.00542 2.03845 A13 2.03731 0.00026 0.00000 -0.01471 -0.01308 2.02423 A14 1.92342 0.00023 0.00000 0.00209 0.00098 1.92440 A15 0.91842 0.00015 0.00000 -0.01145 -0.01183 0.90659 A16 0.87814 0.00008 0.00000 0.03424 0.03470 0.91284 A17 2.06836 -0.00001 0.00000 0.01355 0.01346 2.08182 A18 2.07319 -0.00024 0.00000 0.01269 0.01137 2.08455 A19 2.08477 0.00030 0.00000 -0.00873 -0.00879 2.07598 A20 0.91848 -0.00002 0.00000 -0.03807 -0.03937 0.87911 A21 2.10620 0.00017 0.00000 0.04967 0.04971 2.15591 A22 1.20632 -0.00005 0.00000 -0.01049 -0.01022 1.19609 A23 2.04573 -0.00084 0.00000 -0.03458 -0.03415 2.01157 A24 2.03862 0.00008 0.00000 -0.00849 -0.00802 2.03060 A25 1.92770 0.00041 0.00000 0.02000 0.01912 1.94682 A26 2.09585 -0.00053 0.00000 0.01393 0.01331 2.10916 A27 1.19483 0.00052 0.00000 0.05222 0.05296 1.24778 A28 2.04569 -0.00047 0.00000 -0.06489 -0.06533 1.98036 A29 2.03839 0.00003 0.00000 0.01263 0.01315 2.05154 A30 1.93011 0.00015 0.00000 -0.00101 -0.00233 1.92778 D1 0.23896 0.00023 0.00000 -0.11135 -0.11108 0.12788 D2 2.57960 0.00008 0.00000 -0.16629 -0.16544 2.41416 D3 3.03171 -0.00004 0.00000 -0.09452 -0.09556 2.93615 D4 -0.91083 -0.00019 0.00000 -0.14946 -0.14992 -1.06075 D5 1.71656 0.00011 0.00000 0.01280 0.01251 1.72907 D6 -2.22598 -0.00004 0.00000 -0.04214 -0.04185 -2.26783 D7 -2.60135 -0.00028 0.00000 0.19989 0.20039 -2.40095 D8 -0.26609 0.00004 0.00000 0.18003 0.18047 -0.08562 D9 0.88901 0.00000 0.00000 0.18230 0.18437 1.07338 D10 -3.05893 0.00033 0.00000 0.16244 0.16445 -2.89447 D11 2.19744 -0.00004 0.00000 0.08364 0.08416 2.28160 D12 -1.75050 0.00028 0.00000 0.06378 0.06424 -1.68626 D13 -3.12883 -0.00010 0.00000 0.01141 0.01213 -3.11670 D14 1.07579 -0.00014 0.00000 0.03895 0.03924 1.11502 D15 -1.05176 -0.00002 0.00000 -0.01723 -0.01672 -1.06848 D16 1.99835 -0.00005 0.00000 0.02582 0.02406 2.02240 D17 2.45812 -0.00030 0.00000 0.02803 0.02577 2.48389 D18 -1.89892 0.00002 0.00000 -0.01571 -0.01597 -1.91490 D19 -1.43915 -0.00023 0.00000 -0.01350 -0.01426 -1.45341 D20 -1.20174 -0.00027 0.00000 0.06299 0.06411 -1.13763 D21 -3.11400 -0.00031 0.00000 0.08782 0.08883 -3.02517 D22 -1.99067 -0.00006 0.00000 -0.07847 -0.07753 -2.06820 D23 -2.44379 0.00021 0.00000 -0.08495 -0.08075 -2.52454 D24 1.90814 -0.00039 0.00000 -0.05275 -0.05276 1.85537 D25 1.45502 -0.00012 0.00000 -0.05923 -0.05598 1.39904 D26 1.23977 0.00010 0.00000 -0.09416 -0.09584 1.14393 D27 -3.12631 -0.00009 0.00000 -0.14860 -0.14876 3.00812 D28 -1.39407 0.00015 0.00000 -0.00835 -0.00857 -1.40264 D29 1.39001 0.00038 0.00000 0.04277 0.04282 1.43283 D30 2.26059 0.00005 0.00000 0.00454 0.00439 2.26498 D31 -0.27111 -0.00014 0.00000 -0.01143 -0.01111 -0.28223 D32 -2.61721 0.00011 0.00000 0.00773 0.00725 -2.60996 D33 -0.52107 -0.00006 0.00000 -0.05144 -0.05093 -0.57200 D34 -3.05277 -0.00026 0.00000 -0.06740 -0.06643 -3.11921 D35 0.88432 -0.00001 0.00000 -0.04824 -0.04807 0.83625 D36 -2.28512 -0.00006 0.00000 -0.00335 -0.00429 -2.28941 D37 2.60754 -0.00024 0.00000 -0.04119 -0.04026 2.56729 D38 0.25779 0.00004 0.00000 0.02405 0.02310 0.28088 D39 0.49555 0.00010 0.00000 0.05294 0.05154 0.54709 D40 -0.89497 -0.00008 0.00000 0.01510 0.01557 -0.87940 D41 3.03846 0.00020 0.00000 0.08034 0.07892 3.11738 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.310349 0.001800 NO RMS Displacement 0.063258 0.001200 NO Predicted change in Energy=-4.909499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240909 -0.541029 0.263318 2 1 0 2.042506 -0.885236 -0.388195 3 6 0 0.158487 -1.415203 0.511916 4 1 0 0.258196 -2.436008 0.127820 5 1 0 -0.218259 -1.458717 1.549171 6 6 0 1.118565 0.856077 0.492802 7 1 0 0.909471 1.170074 1.517241 8 1 0 1.903269 1.485427 0.055285 9 6 0 -0.912243 0.386444 -0.965687 10 1 0 -0.803518 0.309968 -2.061928 11 6 0 -1.288694 -0.762901 -0.223856 12 1 0 -1.706924 -1.571072 -0.806517 13 1 0 -1.867771 -0.583956 0.690871 14 6 0 -0.327800 1.486042 -0.280898 15 1 0 -0.902219 1.809122 0.599184 16 1 0 -0.027765 2.342946 -0.872799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088810 0.000000 3 C 1.413371 2.154203 0.000000 4 H 2.138932 2.419696 1.095223 0.000000 5 H 2.150520 3.032050 1.104414 1.789510 0.000000 6 C 1.421103 2.159165 2.465934 3.422173 2.874245 7 H 2.147102 3.023037 2.873728 3.918989 2.860653 8 H 2.142083 2.415802 3.415615 4.253137 3.924354 9 C 2.647021 3.268211 2.564314 3.245292 3.195425 10 H 3.211019 3.511374 3.244432 3.669144 4.063350 11 C 2.585624 3.337494 1.749626 2.305609 2.184861 12 H 3.300796 3.834526 2.289611 2.341537 2.788909 13 H 3.138237 4.067606 2.197435 2.875215 2.054940 14 C 2.620312 3.354523 3.046679 3.986592 3.468826 15 H 3.198282 4.111677 3.395436 4.426045 3.471174 16 H 3.349270 3.865491 4.009465 4.890952 4.511637 6 7 8 9 10 6 C 0.000000 7 H 1.091691 0.000000 8 H 1.096933 1.795660 0.000000 9 C 2.543998 3.177679 3.190180 0.000000 10 H 3.243344 4.060119 3.631940 1.104271 0.000000 11 C 2.988241 3.405839 3.914271 1.418810 2.182877 12 H 3.944955 4.445138 4.808158 2.118661 2.435264 13 H 3.321314 3.387120 4.348224 2.144503 3.083770 14 C 1.757111 2.205443 2.256255 1.421135 2.186671 15 H 2.236779 2.129186 2.875998 2.114931 3.055933 16 H 2.321577 2.822470 2.307720 2.149146 2.479681 11 12 13 14 15 11 C 0.000000 12 H 1.080533 0.000000 13 H 1.097304 1.800677 0.000000 14 C 2.446286 3.394732 2.756944 0.000000 15 H 2.728014 3.748234 2.582154 1.099492 0.000000 16 H 3.414287 4.259519 3.794396 1.083814 1.793425 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 -0.202407 -1.335205 -0.345265 2 1 0 -0.263374 -1.830778 -1.312837 3 6 0 -1.355844 -0.683034 0.146541 4 1 0 -2.278047 -0.825223 -0.426903 5 1 0 -1.579601 -0.809726 1.220604 6 6 0 1.086139 -1.025232 0.167670 7 1 0 1.252035 -1.216039 1.229678 8 1 0 1.937686 -1.388012 -0.420990 9 6 0 0.190663 1.281286 -0.423955 10 1 0 0.230469 1.642284 -1.466793 11 6 0 -1.070783 1.042886 0.180149 12 1 0 -1.915852 1.485969 -0.326888 13 1 0 -1.127343 1.194326 1.265480 14 6 0 1.352892 0.711505 0.162730 15 1 0 1.438433 0.904937 1.241687 16 1 0 2.301629 0.889023 -0.330258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985494 4.4207694 2.6172460 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2517978022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996864 0.007139 -0.000107 0.078817 Ang= 9.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106532048331 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0051 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 0.005056999 0.002277653 -0.004405348 2 1 -0.001710460 0.000893081 -0.002027246 3 6 -0.003260346 -0.004496134 0.009168681 4 1 0.001161749 -0.000044028 -0.000356916 5 1 0.001492868 0.001037554 -0.001730920 6 6 0.001161827 0.005799268 -0.001745862 7 1 -0.001543621 0.000015785 0.002287432 8 1 0.003337384 -0.001833514 0.002639980 9 6 -0.002458881 0.002994437 -0.010403317 10 1 0.000208521 0.000211381 0.009516219 11 6 0.002061673 0.005310943 -0.002262360 12 1 -0.003298124 -0.006679393 -0.001922633 13 1 -0.001926452 0.000082494 -0.000845603 14 6 -0.005861126 -0.010105192 0.002687966 15 1 0.002678883 0.002392448 0.001490746 16 1 0.002899106 0.002143219 -0.002090820 ------------------------------------------------------------------- Cartesian Forces: Max 0.010403317 RMS 0.003923952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008392405 RMS 0.001999394 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17022 0.00433 0.00487 0.01378 0.01653 Eigenvalues --- 0.01963 0.02318 0.02515 0.03032 0.03172 Eigenvalues --- 0.03261 0.03610 0.04293 0.04714 0.04831 Eigenvalues --- 0.05168 0.05535 0.06300 0.06540 0.06845 Eigenvalues --- 0.07177 0.07920 0.08125 0.08973 0.09752 Eigenvalues --- 0.11801 0.12407 0.15328 0.19046 0.20518 Eigenvalues --- 0.21949 0.22751 0.25774 0.26106 0.26379 Eigenvalues --- 0.26467 0.27217 0.27765 0.41197 0.51735 Eigenvalues --- 0.57846 0.68967 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.28036 -0.24844 -0.23672 0.22344 0.19585 D23 A15 R14 D41 R15 1 0.19567 0.18096 0.17537 -0.16823 -0.16812 RFO step: Lambda0=4.775354906D-06 Lambda=-4.02058481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04011943 RMS(Int)= 0.00128728 Iteration 2 RMS(Cart)= 0.00142081 RMS(Int)= 0.00044042 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00044042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00033 0.00000 -0.00272 -0.00272 2.05483 R2 2.67088 0.00543 0.00000 0.01124 0.01097 2.68185 R3 2.68550 0.00118 0.00000 -0.00700 -0.00739 2.67811 R4 6.06795 -0.00075 0.00000 -0.06198 -0.06228 6.00567 R5 2.06967 0.00027 0.00000 -0.00134 -0.00134 2.06833 R6 2.08704 -0.00464 0.00000 -0.01933 -0.01957 2.06747 R7 4.12879 0.00337 0.00000 0.06179 0.06209 4.19088 R8 5.27027 0.00181 0.00000 0.06352 0.06356 5.33384 R9 2.06300 0.00089 0.00000 0.00755 0.00763 2.07062 R10 2.07290 0.00028 0.00000 -0.00350 -0.00350 2.06940 R11 4.16768 0.00219 0.00000 0.03844 0.03826 4.20594 R12 5.33369 -0.00080 0.00000 0.03373 0.03360 5.36730 R13 2.08677 -0.00839 0.00000 -0.03538 -0.03529 2.05148 R14 2.68116 0.00077 0.00000 -0.00137 -0.00087 2.68030 R15 2.68556 0.00022 0.00000 -0.00837 -0.00802 2.67754 R16 2.04191 0.00567 0.00000 0.02376 0.02388 2.06579 R17 2.07360 0.00033 0.00000 -0.00030 -0.00030 2.07330 R18 2.07774 0.00050 0.00000 -0.00469 -0.00469 2.07305 R19 2.04811 0.00434 0.00000 0.01753 0.01808 2.06619 A1 2.06411 0.00042 0.00000 0.00298 0.00361 2.06771 A2 2.06099 -0.00022 0.00000 0.00346 0.00452 2.06552 A3 1.69030 -0.00025 0.00000 -0.08115 -0.08127 1.60902 A4 2.11032 -0.00011 0.00000 -0.01057 -0.01261 2.09771 A5 1.37320 -0.00020 0.00000 0.02607 0.02626 1.39946 A6 1.37105 0.00068 0.00000 0.03482 0.03519 1.40624 A7 2.03205 -0.00179 0.00000 -0.00992 -0.00989 2.02216 A8 2.03847 0.00108 0.00000 0.00963 0.00962 2.04809 A9 1.90044 0.00135 0.00000 0.02144 0.02134 1.92178 A10 0.91779 0.00094 0.00000 0.00074 0.00033 0.91812 A11 0.91521 0.00172 0.00000 -0.00924 -0.00943 0.90578 A12 2.03845 0.00167 0.00000 0.01002 0.00975 2.04820 A13 2.02423 -0.00150 0.00000 -0.00046 0.00020 2.02442 A14 1.92440 -0.00041 0.00000 -0.00602 -0.00635 1.91805 A15 0.90659 -0.00039 0.00000 0.00282 0.00284 0.90943 A16 0.91284 -0.00071 0.00000 -0.02471 -0.02482 0.88802 A17 2.08182 -0.00032 0.00000 -0.00798 -0.00815 2.07368 A18 2.08455 0.00133 0.00000 0.00055 -0.00001 2.08454 A19 2.07598 -0.00134 0.00000 -0.00314 -0.00316 2.07282 A20 0.87911 0.00127 0.00000 0.02493 0.02455 0.90366 A21 2.15591 -0.00094 0.00000 -0.02786 -0.02782 2.12809 A22 1.19609 0.00118 0.00000 0.01161 0.01165 1.20774 A23 2.01157 0.00455 0.00000 0.03351 0.03365 2.04523 A24 2.03060 -0.00087 0.00000 -0.00327 -0.00306 2.02755 A25 1.94682 -0.00241 0.00000 -0.02049 -0.02073 1.92608 A26 2.10916 0.00415 0.00000 0.01007 0.00981 2.11897 A27 1.24778 -0.00262 0.00000 -0.03815 -0.03823 1.20955 A28 1.98036 0.00380 0.00000 0.05344 0.05329 2.03365 A29 2.05154 -0.00076 0.00000 -0.01351 -0.01344 2.03810 A30 1.92778 -0.00071 0.00000 -0.00023 -0.00092 1.92686 D1 0.12788 0.00057 0.00000 0.07263 0.07280 0.20067 D2 2.41416 0.00190 0.00000 0.10589 0.10623 2.52039 D3 2.93615 0.00085 0.00000 0.05938 0.05901 2.99516 D4 -1.06075 0.00218 0.00000 0.09265 0.09245 -0.96830 D5 1.72907 0.00010 0.00000 -0.00739 -0.00734 1.72173 D6 -2.26783 0.00143 0.00000 0.02588 0.02610 -2.24173 D7 -2.40095 -0.00098 0.00000 -0.11911 -0.11889 -2.51984 D8 -0.08562 -0.00145 0.00000 -0.11790 -0.11774 -0.20337 D9 1.07338 -0.00138 0.00000 -0.10580 -0.10496 0.96842 D10 -2.89447 -0.00184 0.00000 -0.10460 -0.10381 -2.99828 D11 2.28160 -0.00110 0.00000 -0.04363 -0.04348 2.23812 D12 -1.68626 -0.00156 0.00000 -0.04242 -0.04233 -1.72858 D13 -3.11670 -0.00028 0.00000 -0.01019 -0.00993 -3.12663 D14 1.11502 -0.00074 0.00000 -0.02728 -0.02712 1.08791 D15 -1.06848 -0.00044 0.00000 0.00785 0.00793 -1.06054 D16 2.02240 -0.00032 0.00000 -0.01064 -0.01141 2.01100 D17 2.48389 0.00113 0.00000 -0.00791 -0.00868 2.47521 D18 -1.91490 -0.00051 0.00000 0.00636 0.00630 -1.90860 D19 -1.45341 0.00093 0.00000 0.00909 0.00902 -1.44439 D20 -1.13763 0.00045 0.00000 -0.03735 -0.03695 -1.17459 D21 -3.02517 0.00064 0.00000 -0.04545 -0.04506 -3.07022 D22 -2.06820 0.00203 0.00000 0.04702 0.04744 -2.02076 D23 -2.52454 -0.00011 0.00000 0.03930 0.04079 -2.48374 D24 1.85537 0.00303 0.00000 0.04393 0.04400 1.89937 D25 1.39904 0.00088 0.00000 0.03621 0.03735 1.43639 D26 1.14393 0.00015 0.00000 0.05039 0.04985 1.19378 D27 3.00812 0.00255 0.00000 0.09163 0.09123 3.09935 D28 -1.40264 -0.00119 0.00000 0.00528 0.00534 -1.39730 D29 1.43283 -0.00262 0.00000 -0.03382 -0.03381 1.39902 D30 2.26498 -0.00024 0.00000 0.00045 0.00033 2.26531 D31 -0.28223 0.00073 0.00000 0.00398 0.00409 -0.27814 D32 -2.60996 0.00037 0.00000 0.00223 0.00218 -2.60777 D33 -0.57200 0.00071 0.00000 0.03869 0.03865 -0.53335 D34 -3.11921 0.00167 0.00000 0.04223 0.04241 -3.07679 D35 0.83625 0.00132 0.00000 0.04047 0.04051 0.87675 D36 -2.28941 0.00135 0.00000 0.01055 0.01025 -2.27915 D37 2.56729 0.00102 0.00000 0.02455 0.02474 2.59202 D38 0.28088 -0.00117 0.00000 -0.01830 -0.01861 0.26228 D39 0.54709 0.00011 0.00000 -0.02926 -0.02975 0.51734 D40 -0.87940 -0.00022 0.00000 -0.01527 -0.01527 -0.89467 D41 3.11738 -0.00241 0.00000 -0.05811 -0.05861 3.05877 Item Value Threshold Converged? Maximum Force 0.008392 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.195869 0.001800 NO RMS Displacement 0.040295 0.001200 NO Predicted change in Energy=-2.312942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239414 -0.526820 0.233430 2 1 0 1.982782 -0.848936 -0.491844 3 6 0 0.166484 -1.404442 0.537827 4 1 0 0.266733 -2.428463 0.164609 5 1 0 -0.197783 -1.414026 1.569418 6 6 0 1.128992 0.857917 0.514046 7 1 0 0.890503 1.145408 1.544138 8 1 0 1.933884 1.491658 0.127107 9 6 0 -0.931637 0.385879 -0.975983 10 1 0 -0.806639 0.305863 -2.051388 11 6 0 -1.302072 -0.770476 -0.242948 12 1 0 -1.701657 -1.614898 -0.810662 13 1 0 -1.901667 -0.599617 0.659836 14 6 0 -0.336124 1.469751 -0.284487 15 1 0 -0.864367 1.832151 0.606050 16 1 0 0.009364 2.311031 -0.891419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087372 0.000000 3 C 1.419175 2.160498 0.000000 4 H 2.137075 2.422944 1.094513 0.000000 5 H 2.153494 3.053358 1.094057 1.793974 0.000000 6 C 1.417192 2.157341 2.458711 3.415536 2.834760 7 H 2.153147 3.052165 2.835243 3.881333 2.781314 8 H 2.137252 2.421544 3.417571 4.260064 3.881658 9 C 2.647482 3.202030 2.588965 3.264592 3.202697 10 H 3.178063 3.398030 3.252099 3.679580 4.054498 11 C 2.597201 3.295204 1.779937 2.318657 2.217719 12 H 3.305138 3.776696 2.313582 2.342563 2.822546 13 H 3.170728 4.059245 2.222583 2.879563 2.096144 14 C 2.595545 3.285823 3.031469 3.970037 3.431074 15 H 3.182685 4.062002 3.397476 4.430247 3.451098 16 H 3.291156 3.746924 3.983990 4.862534 4.469304 6 7 8 9 10 6 C 0.000000 7 H 1.095727 0.000000 8 H 1.095080 1.793463 0.000000 9 C 2.586349 3.201264 3.263551 0.000000 10 H 3.260810 4.063611 3.696270 1.085598 0.000000 11 C 3.022379 3.416383 3.965552 1.418351 2.162040 12 H 3.985253 4.459110 4.873116 2.150202 2.455561 13 H 3.366089 3.409298 4.400987 2.141977 3.061000 14 C 1.777234 2.225687 2.307125 1.416892 2.167478 15 H 2.220603 2.105040 2.859288 2.144541 3.065104 16 H 2.310940 2.840250 2.326488 2.144492 2.456031 11 12 13 14 15 11 C 0.000000 12 H 1.093168 0.000000 13 H 1.097145 1.798100 0.000000 14 C 2.439959 3.414176 2.761332 0.000000 15 H 2.772373 3.819721 2.644311 1.097009 0.000000 16 H 3.411168 4.283343 3.811864 1.093381 1.798651 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 -0.013970 -1.330477 -0.381236 2 1 0 -0.011885 -1.731842 -1.391819 3 6 0 -1.242282 -0.872204 0.162174 4 1 0 -2.141853 -1.133765 -0.403792 5 1 0 -1.410241 -1.033554 1.231153 6 6 0 1.216271 -0.897674 0.173403 7 1 0 1.370884 -1.062587 1.245558 8 1 0 2.117908 -1.179017 -0.380760 9 6 0 0.015207 1.316659 -0.412580 10 1 0 0.009226 1.665774 -1.440493 11 6 0 -1.207919 0.907336 0.177452 12 1 0 -2.130489 1.207489 -0.326323 13 1 0 -1.297536 1.059354 1.260312 14 6 0 1.231859 0.879481 0.167261 15 1 0 1.346682 1.042314 1.246024 16 1 0 2.152307 1.147111 -0.358697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5215981 4.4398082 2.6109441 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0709542226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997801 -0.004797 -0.000021 -0.066100 Ang= -7.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104255213768 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.001612055 -0.000916137 0.000153341 2 1 -0.000762480 0.000087227 -0.000958916 3 6 0.001628706 0.000034318 -0.000789213 4 1 -0.000216437 -0.000076377 0.000295361 5 1 -0.000154006 0.000996261 0.000673741 6 6 0.001533993 0.001353805 0.000031012 7 1 -0.001197240 -0.000783279 -0.000195072 8 1 0.000352447 -0.000117325 0.000561061 9 6 -0.000883549 -0.001928489 0.001111443 10 1 0.000435618 0.000403500 -0.000209745 11 6 -0.000038227 0.000237971 -0.000020333 12 1 0.000467313 0.000381601 -0.000268173 13 1 -0.000131012 -0.000384038 -0.000095630 14 6 0.000599696 0.000689884 -0.000010999 15 1 0.000050993 0.000077166 -0.000196933 16 1 -0.000073758 -0.000056089 -0.000080945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928489 RMS 0.000711212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436509 RMS 0.000330456 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 36 37 38 39 40 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17088 0.00181 0.00513 0.01266 0.01753 Eigenvalues --- 0.01941 0.02375 0.02554 0.03092 0.03158 Eigenvalues --- 0.03296 0.03643 0.04308 0.04742 0.04839 Eigenvalues --- 0.05203 0.05547 0.06362 0.06623 0.06932 Eigenvalues --- 0.07156 0.08156 0.08499 0.09044 0.09824 Eigenvalues --- 0.11600 0.12648 0.15209 0.19248 0.20657 Eigenvalues --- 0.22057 0.22868 0.25864 0.26115 0.26393 Eigenvalues --- 0.26470 0.27238 0.27793 0.41490 0.51781 Eigenvalues --- 0.57668 0.69108 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 -0.28127 0.24647 0.23555 -0.22393 -0.19890 D23 A15 R14 D41 R15 1 -0.19744 -0.18055 -0.17548 0.17087 0.17077 RFO step: Lambda0=6.381896656D-07 Lambda=-1.25941717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822154 RMS(Int)= 0.00348902 Iteration 2 RMS(Cart)= 0.00337583 RMS(Int)= 0.00091698 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00091689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05483 0.00009 0.00000 0.00223 0.00223 2.05706 R2 2.68185 -0.00144 0.00000 -0.02010 -0.02037 2.66148 R3 2.67811 0.00040 0.00000 -0.00227 -0.00196 2.67614 R4 6.00567 -0.00067 0.00000 -0.03730 -0.03706 5.96861 R5 2.06833 -0.00005 0.00000 -0.00837 -0.00837 2.05996 R6 2.06747 0.00052 0.00000 0.02102 0.02117 2.08864 R7 4.19088 -0.00018 0.00000 0.00156 0.00144 4.19232 R8 5.33384 0.00025 0.00000 0.06988 0.06941 5.40324 R9 2.07062 -0.00019 0.00000 0.00166 0.00244 2.07306 R10 2.06940 -0.00001 0.00000 -0.00991 -0.00991 2.05949 R11 4.20594 -0.00019 0.00000 -0.01636 -0.01638 4.18956 R12 5.36730 0.00023 0.00000 0.08525 0.08461 5.45191 R13 2.05148 0.00060 0.00000 0.01810 0.01721 2.06869 R14 2.68030 -0.00056 0.00000 -0.00724 -0.00706 2.67324 R15 2.67754 0.00075 0.00000 0.00388 0.00374 2.68127 R16 2.06579 -0.00051 0.00000 -0.01185 -0.01073 2.05505 R17 2.07330 -0.00007 0.00000 -0.00470 -0.00470 2.06860 R18 2.07305 -0.00016 0.00000 -0.00402 -0.00402 2.06903 R19 2.06619 -0.00008 0.00000 -0.00740 -0.00612 2.06007 A1 2.06771 -0.00004 0.00000 0.00318 0.00361 2.07132 A2 2.06552 0.00006 0.00000 0.00284 0.00371 2.06922 A3 1.60902 -0.00042 0.00000 -0.10908 -0.10972 1.49931 A4 2.09771 -0.00001 0.00000 -0.02125 -0.02408 2.07362 A5 1.39946 0.00014 0.00000 0.02683 0.02766 1.42712 A6 1.40624 0.00026 0.00000 0.03157 0.03236 1.43859 A7 2.02216 0.00031 0.00000 0.03939 0.04034 2.06250 A8 2.04809 -0.00027 0.00000 -0.02509 -0.02574 2.02235 A9 1.92178 0.00001 0.00000 0.00883 0.00840 1.93018 A10 0.91812 -0.00009 0.00000 0.00610 0.00524 0.92336 A11 0.90578 -0.00038 0.00000 -0.03230 -0.03128 0.87450 A12 2.04820 -0.00018 0.00000 -0.02344 -0.02396 2.02424 A13 2.02442 0.00019 0.00000 0.03167 0.03246 2.05688 A14 1.91805 0.00006 0.00000 0.01528 0.01499 1.93304 A15 0.90943 0.00005 0.00000 0.02702 0.02553 0.93496 A16 0.88802 -0.00006 0.00000 -0.01488 -0.01373 0.87429 A17 2.07368 0.00020 0.00000 -0.00014 0.00044 2.07412 A18 2.08454 -0.00036 0.00000 -0.02892 -0.02969 2.05486 A19 2.07282 0.00016 0.00000 0.02676 0.02676 2.09958 A20 0.90366 -0.00002 0.00000 0.00083 -0.00109 0.90257 A21 2.12809 -0.00024 0.00000 -0.03313 -0.03399 2.09410 A22 1.20774 -0.00001 0.00000 -0.02262 -0.02240 1.18534 A23 2.04523 -0.00045 0.00000 -0.02454 -0.02401 2.02122 A24 2.02755 0.00026 0.00000 0.02660 0.02670 2.05424 A25 1.92608 0.00022 0.00000 0.01181 0.01174 1.93782 A26 2.11897 -0.00056 0.00000 -0.06537 -0.06714 2.05183 A27 1.20955 0.00012 0.00000 -0.01466 -0.01458 1.19497 A28 2.03365 -0.00014 0.00000 -0.00459 -0.00486 2.02879 A29 2.03810 0.00021 0.00000 0.00443 0.00504 2.04314 A30 1.92686 0.00000 0.00000 0.00278 0.00279 1.92966 D1 0.20067 0.00036 0.00000 0.14235 0.14222 0.34289 D2 2.52039 0.00042 0.00000 0.17340 0.17310 2.69349 D3 2.99516 0.00037 0.00000 0.09415 0.09352 3.08868 D4 -0.96830 0.00044 0.00000 0.12520 0.12440 -0.84390 D5 1.72173 -0.00004 0.00000 0.03053 0.02984 1.75158 D6 -2.24173 0.00002 0.00000 0.06158 0.06073 -2.18101 D7 -2.51984 -0.00058 0.00000 -0.22141 -0.22150 -2.74134 D8 -0.20337 -0.00048 0.00000 -0.18710 -0.18710 -0.39046 D9 0.96842 -0.00058 0.00000 -0.17335 -0.17285 0.79558 D10 -2.99828 -0.00048 0.00000 -0.13903 -0.13844 -3.13673 D11 2.23812 -0.00023 0.00000 -0.11249 -0.11204 2.12608 D12 -1.72858 -0.00013 0.00000 -0.07817 -0.07764 -1.80622 D13 -3.12663 -0.00027 0.00000 -0.00061 -0.00006 -3.12670 D14 1.08791 -0.00029 0.00000 -0.02169 -0.02176 1.06615 D15 -1.06054 -0.00016 0.00000 0.01915 0.02019 -1.04035 D16 2.01100 0.00014 0.00000 -0.03790 -0.03776 1.97324 D17 2.47521 -0.00003 0.00000 -0.05429 -0.05674 2.41847 D18 -1.90860 0.00035 0.00000 0.00617 0.00659 -1.90201 D19 -1.44439 0.00017 0.00000 -0.01022 -0.01239 -1.45678 D20 -1.17459 -0.00033 0.00000 -0.08421 -0.08279 -1.25738 D21 -3.07022 -0.00068 0.00000 -0.11031 -0.11024 3.10272 D22 -2.02076 0.00025 0.00000 0.05825 0.05776 -1.96300 D23 -2.48374 0.00036 0.00000 0.08806 0.09076 -2.39298 D24 1.89937 0.00009 0.00000 0.01721 0.01630 1.91567 D25 1.43639 0.00020 0.00000 0.04703 0.04930 1.48570 D26 1.19378 0.00034 0.00000 0.12885 0.12664 1.32042 D27 3.09935 0.00034 0.00000 0.12811 0.12842 -3.05542 D28 -1.39730 0.00008 0.00000 0.00303 0.00230 -1.39500 D29 1.39902 0.00012 0.00000 0.00101 -0.00011 1.39891 D30 2.26531 0.00004 0.00000 0.03916 0.03984 2.30515 D31 -0.27814 0.00021 0.00000 0.03433 0.03433 -0.24380 D32 -2.60777 0.00007 0.00000 0.01256 0.01206 -2.59571 D33 -0.53335 0.00011 0.00000 0.05223 0.05371 -0.47964 D34 -3.07679 0.00028 0.00000 0.04740 0.04820 -3.02859 D35 0.87675 0.00014 0.00000 0.02563 0.02593 0.90269 D36 -2.27915 -0.00018 0.00000 -0.07778 -0.07710 -2.35625 D37 2.59202 -0.00003 0.00000 -0.03048 -0.03013 2.56190 D38 0.26228 -0.00011 0.00000 -0.03477 -0.03484 0.22744 D39 0.51734 -0.00013 0.00000 -0.08510 -0.08496 0.43238 D40 -0.89467 0.00002 0.00000 -0.03780 -0.03798 -0.93266 D41 3.05877 -0.00007 0.00000 -0.04209 -0.04269 3.01607 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.259850 0.001800 NO RMS Displacement 0.059302 0.001200 NO Predicted change in Energy=-8.626499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236652 -0.529044 0.191033 2 1 0 1.893696 -0.812254 -0.629351 3 6 0 0.186847 -1.397836 0.546967 4 1 0 0.252286 -2.439747 0.233248 5 1 0 -0.163253 -1.328093 1.592991 6 6 0 1.135077 0.840937 0.535022 7 1 0 0.803241 1.056172 1.558257 8 1 0 1.954167 1.500047 0.247952 9 6 0 -0.937354 0.382909 -0.962927 10 1 0 -0.824951 0.311045 -2.049471 11 6 0 -1.292371 -0.777230 -0.235476 12 1 0 -1.659823 -1.612762 -0.826654 13 1 0 -1.889667 -0.645640 0.672375 14 6 0 -0.319538 1.478449 -0.306205 15 1 0 -0.839456 1.871172 0.573693 16 1 0 0.040658 2.293857 -0.933724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088552 0.000000 3 C 1.408396 2.154058 0.000000 4 H 2.149778 2.467193 1.090083 0.000000 5 H 2.136282 3.071796 1.105260 1.804813 0.000000 6 C 1.416154 2.159701 2.431334 3.410758 2.740373 7 H 2.137769 3.076643 2.724849 3.778974 2.572943 8 H 2.152970 2.473874 3.407427 4.291689 3.780340 9 C 2.624801 3.091041 2.591266 3.288383 3.171668 10 H 3.158450 3.266433 3.268868 3.733376 4.048721 11 C 2.576716 3.210513 1.784784 2.317247 2.218479 12 H 3.255718 3.647910 2.311541 2.337404 2.859273 13 H 3.165305 4.004509 2.212111 2.828359 2.072144 14 C 2.588243 3.201585 3.042588 3.996279 3.392351 15 H 3.196512 4.014749 3.426430 4.460025 3.425130 16 H 3.265616 3.629645 3.980253 4.879920 4.420903 6 7 8 9 10 6 C 0.000000 7 H 1.097019 0.000000 8 H 1.089837 1.799598 0.000000 9 C 2.597810 3.136770 3.327930 0.000000 10 H 3.286655 4.027644 3.796758 1.094703 0.000000 11 C 3.017389 3.312164 3.994959 1.414618 2.166426 12 H 3.960590 4.344847 4.889303 2.126790 2.427618 13 H 3.373108 3.306464 4.422575 2.153840 3.075274 14 C 1.797218 2.217018 2.340361 1.418869 2.158066 15 H 2.227479 2.081357 2.836930 2.141427 3.052080 16 H 2.337937 2.885024 2.384955 2.146878 2.434279 11 12 13 14 15 11 C 0.000000 12 H 1.087487 0.000000 13 H 1.094656 1.798678 0.000000 14 C 2.457537 3.409225 2.816856 0.000000 15 H 2.806050 3.843406 2.728924 1.094881 0.000000 16 H 3.419955 4.262015 3.866051 1.090143 1.795986 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 -0.062685 -1.301500 -0.425147 2 1 0 -0.063428 -1.567670 -1.480655 3 6 0 -1.260492 -0.843649 0.157270 4 1 0 -2.198751 -1.071431 -0.348760 5 1 0 -1.358163 -1.001568 1.246821 6 6 0 1.167988 -0.957990 0.185542 7 1 0 1.213519 -1.076997 1.275135 8 1 0 2.085388 -1.316650 -0.280809 9 6 0 0.057813 1.320231 -0.385275 10 1 0 0.070430 1.695330 -1.413631 11 6 0 -1.178507 0.939006 0.186847 12 1 0 -2.067878 1.262306 -0.348993 13 1 0 -1.301303 1.069700 1.266714 14 6 0 1.276662 0.835693 0.155851 15 1 0 1.426281 0.992942 1.229002 16 1 0 2.189235 1.063288 -0.395350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342044 4.4436908 2.6272380 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2269257619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.005716 0.000461 0.017816 Ang= -2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104779689926 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005047251 0.004536413 -0.004240293 2 1 0.001797985 -0.000452951 0.001815673 3 6 -0.005531672 -0.002670553 0.007233194 4 1 0.000462521 -0.000363976 -0.000919863 5 1 0.001434072 -0.001976682 -0.002739632 6 6 -0.001730183 -0.000515109 0.001460858 7 1 0.001935871 0.000752374 0.000786002 8 1 -0.000822643 0.000386837 -0.001838266 9 6 0.001925657 0.004625694 -0.003779682 10 1 -0.000337550 -0.000875496 0.003366568 11 6 -0.000311314 0.001320802 -0.000898135 12 1 -0.001951866 -0.002973216 -0.000822552 13 1 -0.000824943 0.000914295 -0.000306833 14 6 -0.002463099 -0.003370919 0.000591496 15 1 0.000586573 0.000588972 0.000838059 16 1 0.000783340 0.000073516 -0.000546594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007233194 RMS 0.002412175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007228060 RMS 0.001248938 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 36 37 38 39 40 41 42 43 44 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17136 0.00416 0.00697 0.01143 0.01744 Eigenvalues --- 0.02060 0.02393 0.02569 0.03094 0.03206 Eigenvalues --- 0.03341 0.03644 0.04364 0.04713 0.04859 Eigenvalues --- 0.05246 0.05539 0.06428 0.06698 0.07023 Eigenvalues --- 0.07203 0.08205 0.08802 0.09145 0.09927 Eigenvalues --- 0.11562 0.13051 0.15254 0.19391 0.20874 Eigenvalues --- 0.22135 0.23060 0.26074 0.26119 0.26438 Eigenvalues --- 0.26507 0.27275 0.27851 0.41851 0.51785 Eigenvalues --- 0.57618 0.69293 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.27462 -0.24536 -0.23443 0.22520 0.19596 D23 A15 R14 R15 D41 1 0.19441 0.19092 0.17686 -0.17379 -0.16946 RFO step: Lambda0=8.828988683D-08 Lambda=-1.49961354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02941557 RMS(Int)= 0.00076833 Iteration 2 RMS(Cart)= 0.00076888 RMS(Int)= 0.00019151 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 -0.00017 0.00000 -0.00213 -0.00213 2.05493 R2 2.66148 0.00723 0.00000 0.01808 0.01806 2.67954 R3 2.67614 0.00026 0.00000 -0.00195 -0.00176 2.67439 R4 5.96861 0.00034 0.00000 -0.00896 -0.00891 5.95970 R5 2.05996 0.00064 0.00000 0.00526 0.00526 2.06522 R6 2.08864 -0.00396 0.00000 -0.02033 -0.02029 2.06835 R7 4.19232 0.00167 0.00000 0.01666 0.01659 4.20891 R8 5.40324 0.00077 0.00000 -0.01053 -0.01064 5.39260 R9 2.07306 0.00025 0.00000 -0.00125 -0.00110 2.07197 R10 2.05949 0.00010 0.00000 0.00471 0.00471 2.06421 R11 4.18956 0.00064 0.00000 0.02036 0.02044 4.21000 R12 5.45191 -0.00055 0.00000 -0.02865 -0.02877 5.42314 R13 2.06869 -0.00329 0.00000 -0.01374 -0.01390 2.05478 R14 2.67324 0.00130 0.00000 0.00387 0.00382 2.67706 R15 2.68127 -0.00165 0.00000 -0.00527 -0.00540 2.67587 R16 2.05505 0.00287 0.00000 0.01089 0.01112 2.06618 R17 2.06860 0.00031 0.00000 0.00260 0.00260 2.07120 R18 2.06903 0.00061 0.00000 0.00152 0.00152 2.07055 R19 2.06007 0.00083 0.00000 0.00423 0.00440 2.06447 A1 2.07132 0.00016 0.00000 -0.00264 -0.00277 2.06855 A2 2.06922 0.00013 0.00000 0.00248 0.00247 2.07170 A3 1.49931 0.00097 0.00000 0.05060 0.05049 1.54980 A4 2.07362 -0.00021 0.00000 0.01179 0.01138 2.08501 A5 1.42712 -0.00026 0.00000 -0.00889 -0.00868 1.41843 A6 1.43859 -0.00051 0.00000 -0.01139 -0.01126 1.42733 A7 2.06250 -0.00095 0.00000 -0.02463 -0.02444 2.03806 A8 2.02235 0.00145 0.00000 0.01833 0.01818 2.04053 A9 1.93018 -0.00006 0.00000 -0.00148 -0.00150 1.92868 A10 0.92336 0.00076 0.00000 -0.00179 -0.00196 0.92140 A11 0.87450 0.00130 0.00000 0.01471 0.01498 0.88948 A12 2.02424 0.00058 0.00000 0.01130 0.01118 2.03543 A13 2.05688 -0.00048 0.00000 -0.01353 -0.01344 2.04344 A14 1.93304 0.00011 0.00000 -0.00291 -0.00283 1.93021 A15 0.93496 -0.00030 0.00000 -0.01522 -0.01554 0.91942 A16 0.87429 -0.00055 0.00000 -0.00231 -0.00207 0.87221 A17 2.07412 -0.00117 0.00000 -0.01001 -0.00979 2.06433 A18 2.05486 0.00081 0.00000 0.01521 0.01500 2.06986 A19 2.09958 0.00033 0.00000 -0.00612 -0.00618 2.09340 A20 0.90257 0.00075 0.00000 0.01051 0.01013 0.91269 A21 2.09410 -0.00014 0.00000 0.00737 0.00718 2.10128 A22 1.18534 0.00089 0.00000 0.01712 0.01712 1.20246 A23 2.02122 0.00225 0.00000 0.01805 0.01813 2.03936 A24 2.05424 -0.00094 0.00000 -0.01586 -0.01586 2.03839 A25 1.93782 -0.00109 0.00000 -0.00900 -0.00895 1.92887 A26 2.05183 0.00206 0.00000 0.03380 0.03325 2.08508 A27 1.19497 -0.00063 0.00000 0.00596 0.00579 1.20076 A28 2.02879 0.00128 0.00000 0.01362 0.01351 2.04230 A29 2.04314 -0.00115 0.00000 -0.00980 -0.00981 2.03334 A30 1.92966 0.00015 0.00000 0.00176 0.00183 1.93149 D1 0.34289 -0.00090 0.00000 -0.07336 -0.07339 0.26950 D2 2.69349 -0.00036 0.00000 -0.08307 -0.08321 2.61028 D3 3.08868 -0.00065 0.00000 -0.04099 -0.04105 3.04762 D4 -0.84390 -0.00012 0.00000 -0.05069 -0.05088 -0.89479 D5 1.75158 0.00004 0.00000 -0.01898 -0.01910 1.73248 D6 -2.18101 0.00058 0.00000 -0.02869 -0.02892 -2.20993 D7 -2.74134 0.00113 0.00000 0.11060 0.11055 -2.63080 D8 -0.39046 0.00144 0.00000 0.10328 0.10328 -0.28719 D9 0.79558 0.00087 0.00000 0.07944 0.07935 0.87492 D10 -3.13673 0.00118 0.00000 0.07212 0.07208 -3.06465 D11 2.12608 0.00033 0.00000 0.05898 0.05897 2.18505 D12 -1.80622 0.00064 0.00000 0.05167 0.05170 -1.75453 D13 -3.12670 0.00023 0.00000 -0.00286 -0.00269 -3.12939 D14 1.06615 0.00022 0.00000 0.00888 0.00892 1.07506 D15 -1.04035 0.00026 0.00000 -0.00832 -0.00805 -1.04840 D16 1.97324 -0.00085 0.00000 0.01769 0.01784 1.99108 D17 2.41847 -0.00008 0.00000 0.02707 0.02661 2.44508 D18 -1.90201 -0.00081 0.00000 -0.00235 -0.00219 -1.90419 D19 -1.45678 -0.00005 0.00000 0.00703 0.00659 -1.45019 D20 -1.25738 0.00081 0.00000 0.03868 0.03892 -1.21846 D21 3.10272 0.00148 0.00000 0.05097 0.05094 -3.12952 D22 -1.96300 0.00003 0.00000 -0.02626 -0.02637 -1.98937 D23 -2.39298 -0.00059 0.00000 -0.04428 -0.04400 -2.43698 D24 1.91567 0.00002 0.00000 -0.01420 -0.01436 1.90131 D25 1.48570 -0.00060 0.00000 -0.03221 -0.03200 1.45370 D26 1.32042 -0.00022 0.00000 -0.06076 -0.06128 1.25914 D27 -3.05542 0.00051 0.00000 -0.05055 -0.05046 -3.10588 D28 -1.39500 -0.00100 0.00000 -0.00056 -0.00085 -1.39585 D29 1.39891 -0.00103 0.00000 -0.00459 -0.00504 1.39387 D30 2.30515 -0.00024 0.00000 -0.02601 -0.02578 2.27938 D31 -0.24380 0.00016 0.00000 -0.02144 -0.02144 -0.26524 D32 -2.59571 0.00033 0.00000 -0.00955 -0.00961 -2.60532 D33 -0.47964 -0.00030 0.00000 -0.02619 -0.02582 -0.50545 D34 -3.02859 0.00010 0.00000 -0.02161 -0.02148 -3.05007 D35 0.90269 0.00028 0.00000 -0.00973 -0.00965 0.89303 D36 -2.35625 0.00094 0.00000 0.05135 0.05164 -2.30461 D37 2.56190 0.00033 0.00000 0.02503 0.02502 2.58692 D38 0.22744 -0.00008 0.00000 0.01759 0.01764 0.24508 D39 0.43238 0.00060 0.00000 0.04655 0.04673 0.47911 D40 -0.93266 -0.00001 0.00000 0.02023 0.02010 -0.91255 D41 3.01607 -0.00042 0.00000 0.01279 0.01272 3.02879 Item Value Threshold Converged? Maximum Force 0.007228 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.125279 0.001800 NO RMS Displacement 0.029343 0.001200 NO Predicted change in Energy=-8.200048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238416 -0.524241 0.208842 2 1 0 1.934806 -0.829329 -0.568624 3 6 0 0.177142 -1.400869 0.549148 4 1 0 0.262266 -2.434239 0.203811 5 1 0 -0.178077 -1.370476 1.583979 6 6 0 1.134433 0.850915 0.526635 7 1 0 0.853548 1.097065 1.557504 8 1 0 1.939772 1.503299 0.181657 9 6 0 -0.935324 0.386215 -0.965710 10 1 0 -0.808283 0.305335 -2.042575 11 6 0 -1.302985 -0.776121 -0.244135 12 1 0 -1.684624 -1.618923 -0.826802 13 1 0 -1.908109 -0.627104 0.657478 14 6 0 -0.330083 1.474587 -0.291753 15 1 0 -0.846062 1.860184 0.594595 16 1 0 0.029376 2.295682 -0.916321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087424 0.000000 3 C 1.417952 2.159967 0.000000 4 H 2.144990 2.443314 1.092866 0.000000 5 H 2.147922 3.064444 1.094522 1.797319 0.000000 6 C 1.415225 2.159493 2.446926 3.414253 2.788411 7 H 2.143746 3.066029 2.777405 3.827820 2.674641 8 H 2.145590 2.450326 3.417032 4.280037 3.835410 9 C 2.633182 3.142113 2.593462 3.279781 3.187522 10 H 3.153736 3.314293 3.255645 3.701026 4.044428 11 C 2.593714 3.254446 1.791755 2.323795 2.227257 12 H 3.288624 3.713542 2.325287 2.348890 2.853642 13 H 3.180012 4.038839 2.226818 2.860433 2.098574 14 C 2.589614 3.242593 3.038526 3.984392 3.411137 15 H 3.190507 4.039775 3.418110 4.452321 3.444161 16 H 3.267986 3.676581 3.979186 4.866321 4.442437 6 7 8 9 10 6 C 0.000000 7 H 1.096438 0.000000 8 H 1.092331 1.799407 0.000000 9 C 2.593634 3.173638 3.290974 0.000000 10 H 3.266901 4.043401 3.732845 1.087345 0.000000 11 C 3.030238 3.377183 3.986543 1.416640 2.156076 12 H 3.984843 4.416313 4.888917 2.145069 2.439026 13 H 3.385073 3.377803 4.423936 2.146594 3.060939 14 C 1.789841 2.227837 2.318876 1.416012 2.158982 15 H 2.223871 2.097193 2.838795 2.148279 3.061641 16 H 2.321772 2.869800 2.341589 2.139895 2.435487 11 12 13 14 15 11 C 0.000000 12 H 1.093373 0.000000 13 H 1.096033 1.799094 0.000000 14 C 2.452447 3.419191 2.794336 0.000000 15 H 2.803988 3.850680 2.705272 1.095687 0.000000 16 H 3.415113 4.274335 3.843614 1.092471 1.799700 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 -0.006253 -1.314872 -0.406220 2 1 0 -0.003190 -1.644712 -1.442409 3 6 0 -1.232152 -0.888962 0.165058 4 1 0 -2.145062 -1.155499 -0.373374 5 1 0 -1.360189 -1.050005 1.240069 6 6 0 1.214681 -0.904176 0.179876 7 1 0 1.314363 -1.051499 1.261789 8 1 0 2.134627 -1.192776 -0.333540 9 6 0 0.008301 1.318252 -0.396662 10 1 0 0.001896 1.669535 -1.425681 11 6 0 -1.217927 0.902688 0.178266 12 1 0 -2.132515 1.193196 -0.345755 13 1 0 -1.331468 1.048291 1.258634 14 6 0 1.234418 0.885487 0.164087 15 1 0 1.373732 1.044731 1.239152 16 1 0 2.141400 1.148231 -0.385314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187999 4.4335610 2.6140544 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0775262431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.002942 -0.000116 -0.020031 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104011767315 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.000976024 -0.001394662 -0.000142203 2 1 0.000301923 -0.000060322 0.000308771 3 6 0.000718667 0.000706861 -0.001076883 4 1 -0.000117631 0.000199800 -0.000145421 5 1 -0.000126325 0.000058222 0.000443362 6 6 -0.000101073 0.000298941 0.000620710 7 1 0.000207812 0.000220123 -0.000136856 8 1 0.000039974 -0.000057405 -0.000199460 9 6 -0.000439464 -0.000979198 -0.000385678 10 1 0.000179912 0.000218346 -0.000280975 11 6 0.000068257 0.000530847 0.000623699 12 1 0.000434228 0.000268388 0.000229428 13 1 0.000069990 -0.000093738 -0.000075175 14 6 -0.000333877 -0.000254981 0.000174527 15 1 0.000006391 -0.000077413 -0.000057092 16 1 0.000067242 0.000416191 0.000099246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394662 RMS 0.000435080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265907 RMS 0.000235018 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17109 -0.00135 0.00466 0.00878 0.01478 Eigenvalues --- 0.02100 0.02421 0.02588 0.03189 0.03238 Eigenvalues --- 0.03300 0.03835 0.04426 0.04753 0.04858 Eigenvalues --- 0.05249 0.05423 0.06413 0.06804 0.07058 Eigenvalues --- 0.07575 0.08309 0.09025 0.09233 0.10093 Eigenvalues --- 0.11526 0.12835 0.15242 0.19352 0.21112 Eigenvalues --- 0.22173 0.23139 0.26074 0.26169 0.26438 Eigenvalues --- 0.26492 0.27272 0.27818 0.42186 0.51858 Eigenvalues --- 0.57672 0.69362 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D23 1 0.28587 -0.23576 -0.23117 0.22074 0.20579 D17 A15 R14 R15 D41 1 0.19507 0.19080 0.17442 -0.17396 -0.16962 RFO step: Lambda0=1.137657332D-08 Lambda=-1.55231058D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.05391347 RMS(Int)= 0.00367637 Iteration 2 RMS(Cart)= 0.00341407 RMS(Int)= 0.00165857 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00165855 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 -0.00001 0.00000 -0.00448 -0.00448 2.05046 R2 2.67954 -0.00127 0.00000 -0.00300 -0.00412 2.67542 R3 2.67439 0.00049 0.00000 0.03436 0.03430 2.70868 R4 5.95970 0.00018 0.00000 0.09929 0.10000 6.05969 R5 2.06522 -0.00015 0.00000 0.00502 0.00502 2.07023 R6 2.06835 0.00078 0.00000 0.03164 0.03093 2.09928 R7 4.20891 -0.00016 0.00000 -0.09594 -0.09563 4.11328 R8 5.39260 -0.00037 0.00000 -0.05586 -0.05579 5.33682 R9 2.07197 -0.00007 0.00000 -0.00642 -0.00488 2.06709 R10 2.06421 0.00006 0.00000 0.01615 0.01615 2.08036 R11 4.21000 0.00015 0.00000 -0.00330 -0.00360 4.20641 R12 5.42314 -0.00010 0.00000 -0.07457 -0.07606 5.34708 R13 2.05478 0.00016 0.00000 -0.01747 -0.01854 2.03625 R14 2.67706 -0.00048 0.00000 0.02444 0.02558 2.70265 R15 2.67587 0.00014 0.00000 0.02181 0.02153 2.69740 R16 2.06618 -0.00026 0.00000 -0.00606 -0.00610 2.06007 R17 2.07120 -0.00011 0.00000 0.00734 0.00734 2.07855 R18 2.07055 -0.00008 0.00000 0.00820 0.00820 2.07874 R19 2.06447 0.00035 0.00000 0.02671 0.02896 2.09343 A1 2.06855 0.00015 0.00000 0.00863 0.00870 2.07725 A2 2.07170 0.00002 0.00000 -0.00850 -0.00674 2.06496 A3 1.54980 0.00011 0.00000 0.06421 0.06355 1.61335 A4 2.08501 -0.00013 0.00000 -0.00813 -0.01049 2.07452 A5 1.41843 -0.00006 0.00000 -0.03052 -0.03161 1.38683 A6 1.42733 0.00005 0.00000 -0.05436 -0.05332 1.37401 A7 2.03806 0.00003 0.00000 -0.03147 -0.03526 2.00280 A8 2.04053 -0.00033 0.00000 -0.05201 -0.05363 1.98690 A9 1.92868 0.00020 0.00000 -0.01983 -0.02516 1.90353 A10 0.92140 -0.00012 0.00000 -0.04726 -0.04827 0.87314 A11 0.88948 -0.00025 0.00000 -0.05536 -0.05570 0.83378 A12 2.03543 0.00013 0.00000 0.00867 0.00704 2.04247 A13 2.04344 -0.00014 0.00000 -0.06757 -0.06992 1.97352 A14 1.93021 0.00005 0.00000 -0.04522 -0.05019 1.88002 A15 0.91942 0.00006 0.00000 -0.05149 -0.05366 0.86576 A16 0.87221 0.00018 0.00000 0.00779 0.00886 0.88108 A17 2.06433 0.00048 0.00000 0.04881 0.04986 2.11419 A18 2.06986 0.00001 0.00000 0.00973 0.00726 2.07712 A19 2.09340 -0.00050 0.00000 -0.07126 -0.07063 2.02277 A20 0.91269 -0.00002 0.00000 -0.01997 -0.02186 0.89084 A21 2.10128 0.00026 0.00000 0.04426 0.04461 2.14589 A22 1.20246 0.00001 0.00000 0.04154 0.04170 1.24416 A23 2.03936 -0.00034 0.00000 -0.04361 -0.04534 1.99401 A24 2.03839 0.00012 0.00000 -0.02279 -0.02511 2.01328 A25 1.92887 0.00018 0.00000 -0.02040 -0.02329 1.90558 A26 2.08508 0.00007 0.00000 0.08762 0.08612 2.17121 A27 1.20076 0.00002 0.00000 0.05180 0.05342 1.25418 A28 2.04230 -0.00004 0.00000 -0.02940 -0.03200 2.01030 A29 2.03334 0.00032 0.00000 -0.00017 -0.00084 2.03249 A30 1.93149 -0.00021 0.00000 -0.04403 -0.04442 1.88707 D1 0.26950 -0.00013 0.00000 0.05611 0.05550 0.32500 D2 2.61028 -0.00016 0.00000 -0.07618 -0.07477 2.53551 D3 3.04762 0.00000 0.00000 0.03026 0.02930 3.07692 D4 -0.89479 -0.00003 0.00000 -0.10203 -0.10097 -0.99576 D5 1.73248 -0.00007 0.00000 0.11143 0.10956 1.84204 D6 -2.20993 -0.00010 0.00000 -0.02086 -0.02071 -2.23064 D7 -2.63080 0.00015 0.00000 0.18799 0.18783 -2.44297 D8 -0.28719 0.00022 0.00000 0.04315 0.04437 -0.24281 D9 0.87492 -0.00001 0.00000 0.21033 0.21063 1.08555 D10 -3.06465 0.00006 0.00000 0.06549 0.06717 -2.99748 D11 2.18505 0.00000 0.00000 0.14266 0.14254 2.32759 D12 -1.75453 0.00007 0.00000 -0.00219 -0.00092 -1.75545 D13 -3.12939 -0.00003 0.00000 -0.03619 -0.03495 3.11885 D14 1.07506 -0.00017 0.00000 -0.03628 -0.03443 1.04063 D15 -1.04840 -0.00003 0.00000 -0.05051 -0.04951 -1.09791 D16 1.99108 0.00014 0.00000 0.04123 0.03898 2.03006 D17 2.44508 0.00016 0.00000 0.05692 0.05599 2.50107 D18 -1.90419 0.00006 0.00000 -0.08710 -0.08750 -1.99169 D19 -1.45019 0.00009 0.00000 -0.07141 -0.07049 -1.52068 D20 -1.21846 -0.00010 0.00000 -0.06765 -0.06805 -1.28651 D21 -3.12952 -0.00019 0.00000 -0.05206 -0.05263 3.10103 D22 -1.98937 0.00014 0.00000 -0.07402 -0.07523 -2.06460 D23 -2.43698 0.00000 0.00000 -0.11899 -0.11490 -2.55189 D24 1.90131 0.00016 0.00000 0.07365 0.07157 1.97288 D25 1.45370 0.00002 0.00000 0.02868 0.03190 1.48559 D26 1.25914 -0.00016 0.00000 -0.11605 -0.11784 1.14129 D27 -3.10588 -0.00022 0.00000 -0.14474 -0.14127 3.03604 D28 -1.39585 0.00025 0.00000 0.04048 0.03967 -1.35618 D29 1.39387 0.00010 0.00000 -0.01287 -0.01520 1.37867 D30 2.27938 -0.00020 0.00000 0.03820 0.03808 2.31746 D31 -0.26524 0.00000 0.00000 -0.01673 -0.01633 -0.28157 D32 -2.60532 -0.00002 0.00000 0.09589 0.09413 -2.51119 D33 -0.50545 -0.00016 0.00000 0.07509 0.07610 -0.42935 D34 -3.05007 0.00004 0.00000 0.02016 0.02169 -3.02838 D35 0.89303 0.00002 0.00000 0.13277 0.13215 1.02518 D36 -2.30461 0.00006 0.00000 0.04708 0.04654 -2.25807 D37 2.58692 0.00002 0.00000 -0.03846 -0.03742 2.54949 D38 0.24508 0.00004 0.00000 0.06881 0.06765 0.31272 D39 0.47911 0.00011 0.00000 0.01790 0.01848 0.49758 D40 -0.91255 0.00008 0.00000 -0.06764 -0.06549 -0.97804 D41 3.02879 0.00009 0.00000 0.03963 0.03958 3.06837 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.192090 0.001800 NO RMS Displacement 0.053246 0.001200 NO Predicted change in Energy=-6.350547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227308 -0.543601 0.230829 2 1 0 1.964087 -0.872508 -0.494650 3 6 0 0.128160 -1.386468 0.523836 4 1 0 0.265504 -2.435221 0.238496 5 1 0 -0.204262 -1.339085 1.582764 6 6 0 1.111560 0.860756 0.493399 7 1 0 0.955197 1.160663 1.533652 8 1 0 1.958048 1.444440 0.100076 9 6 0 -0.948142 0.392069 -0.990049 10 1 0 -0.828306 0.355257 -2.060267 11 6 0 -1.257790 -0.785427 -0.239696 12 1 0 -1.625176 -1.616457 -0.842052 13 1 0 -1.931099 -0.634553 0.616875 14 6 0 -0.330006 1.451728 -0.260315 15 1 0 -0.888039 1.800777 0.621057 16 1 0 -0.020833 2.339610 -0.846225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085054 0.000000 3 C 1.415769 2.161503 0.000000 4 H 2.122109 2.421726 1.095520 0.000000 5 H 2.123655 3.038927 1.110890 1.797011 0.000000 6 C 1.433374 2.169619 2.453165 3.412367 2.785212 7 H 2.162385 3.043953 2.862096 3.883746 2.755993 8 H 2.122118 2.392066 3.397367 4.235048 3.823867 9 C 2.664320 3.213355 2.571666 3.312979 3.188984 10 H 3.206652 3.428705 3.259758 3.777234 4.065944 11 C 2.540784 3.233122 1.692657 2.295846 2.176653 12 H 3.230906 3.681977 2.234442 2.326506 2.824121 13 H 3.183212 4.057657 2.194215 2.865421 2.100303 14 C 2.578330 3.274118 2.979961 3.963813 3.346848 15 H 3.181679 4.065203 3.346737 4.406892 3.354276 16 H 3.321266 3.792257 3.972773 4.904857 4.412078 6 7 8 9 10 6 C 0.000000 7 H 1.093855 0.000000 8 H 1.100878 1.772394 0.000000 9 C 2.581212 3.253076 3.277468 0.000000 10 H 3.246509 4.092165 3.690145 1.077535 0.000000 11 C 2.976771 3.439381 3.928023 1.430179 2.190912 12 H 3.925523 4.473777 4.805849 2.124725 2.450858 13 H 3.392487 3.520509 4.440130 2.145312 3.059896 14 C 1.730735 2.225934 2.316274 1.427404 2.165729 15 H 2.213218 2.154088 2.915238 2.140966 3.046735 16 H 2.294323 2.829552 2.369132 2.161829 2.462432 11 12 13 14 15 11 C 0.000000 12 H 1.090144 0.000000 13 H 1.099919 1.784990 0.000000 14 C 2.421998 3.380775 2.772279 0.000000 15 H 2.750648 3.789663 2.649307 1.100024 0.000000 16 H 3.415231 4.269005 3.825627 1.107796 1.787541 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 -0.064269 -1.326011 -0.384315 2 1 0 -0.084280 -1.720750 -1.394821 3 6 0 -1.255913 -0.801515 0.171823 4 1 0 -2.175479 -1.117452 -0.332901 5 1 0 -1.360106 -0.983007 1.262824 6 6 0 1.194961 -0.906440 0.156851 7 1 0 1.390365 -1.147761 1.205708 8 1 0 2.056118 -1.255737 -0.433344 9 6 0 0.049711 1.335725 -0.412144 10 1 0 0.086896 1.703553 -1.424272 11 6 0 -1.179072 0.889392 0.167759 12 1 0 -2.070717 1.206340 -0.373468 13 1 0 -1.305285 1.116417 1.236568 14 6 0 1.241984 0.823466 0.182465 15 1 0 1.341548 1.005016 1.262826 16 1 0 2.196531 1.105677 -0.303755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6084499 4.4768959 2.6508700 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5009386165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.001057 -0.001623 0.014812 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106692422242 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0051 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 0.002709570 0.015323454 -0.003448958 2 1 0.000711700 -0.000108389 0.000113660 3 6 0.000723610 -0.005078576 0.014646525 4 1 -0.002898952 -0.001032151 -0.001616381 5 1 0.000413441 -0.001715190 -0.002471859 6 6 0.010417427 -0.007538867 -0.002871730 7 1 -0.004122247 -0.000884224 0.000739700 8 1 -0.002819509 0.001866869 -0.000897619 9 6 0.009182512 0.003820841 0.011520928 10 1 -0.001382978 -0.001729836 -0.002085291 11 6 -0.007899224 -0.001249767 -0.009203802 12 1 -0.003502501 -0.003902977 -0.002526711 13 1 0.000436383 0.000757293 0.000555924 14 6 -0.002316762 0.008297922 -0.005214837 15 1 0.001105690 -0.001099824 0.000950115 16 1 -0.000758161 -0.005726579 0.001810336 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323454 RMS 0.005177702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011571245 RMS 0.002432919 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16904 0.00420 0.00617 0.00944 0.01487 Eigenvalues --- 0.02121 0.02386 0.02754 0.03172 0.03224 Eigenvalues --- 0.03283 0.03756 0.04459 0.04614 0.04801 Eigenvalues --- 0.05188 0.05395 0.06275 0.06501 0.06726 Eigenvalues --- 0.07632 0.08152 0.08874 0.09207 0.10182 Eigenvalues --- 0.11444 0.12400 0.15241 0.19257 0.21357 Eigenvalues --- 0.22032 0.23228 0.26069 0.26198 0.26424 Eigenvalues --- 0.26496 0.27266 0.27773 0.42287 0.51708 Eigenvalues --- 0.57605 0.69190 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.29070 -0.23704 -0.23536 0.21867 0.20697 D17 A15 R14 R15 A10 1 0.19398 0.18241 0.17570 -0.17129 -0.16929 RFO step: Lambda0=1.935397882D-05 Lambda=-4.82523972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02858544 RMS(Int)= 0.00133726 Iteration 2 RMS(Cart)= 0.00122479 RMS(Int)= 0.00072054 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00072054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05046 0.00044 0.00000 0.00353 0.00353 2.05398 R2 2.67542 0.01157 0.00000 0.01148 0.01099 2.68640 R3 2.70868 -0.00628 0.00000 -0.02781 -0.02800 2.68068 R4 6.05969 -0.00060 0.00000 -0.05246 -0.05200 6.00769 R5 2.07023 0.00105 0.00000 -0.00203 -0.00203 2.06820 R6 2.09928 -0.00653 0.00000 -0.02796 -0.02806 2.07122 R7 4.11328 0.00311 0.00000 0.06740 0.06750 4.18078 R8 5.33682 0.00404 0.00000 0.04582 0.04584 5.38266 R9 2.06709 0.00204 0.00000 0.00610 0.00657 2.07366 R10 2.08036 -0.00086 0.00000 -0.01099 -0.01099 2.06937 R11 4.20641 -0.00026 0.00000 -0.00423 -0.00424 4.20216 R12 5.34708 -0.00035 0.00000 0.03497 0.03424 5.38132 R13 2.03625 0.00268 0.00000 0.01851 0.01800 2.05425 R14 2.70265 0.00113 0.00000 -0.02028 -0.01976 2.68289 R15 2.69740 -0.00205 0.00000 -0.01573 -0.01578 2.68162 R16 2.06007 0.00268 0.00000 0.00646 0.00637 2.06644 R17 2.07855 0.00027 0.00000 -0.00414 -0.00414 2.07440 R18 2.07874 -0.00015 0.00000 -0.00517 -0.00517 2.07358 R19 2.09343 -0.00537 0.00000 -0.02608 -0.02520 2.06823 A1 2.07725 -0.00039 0.00000 -0.00758 -0.00777 2.06949 A2 2.06496 -0.00075 0.00000 0.00375 0.00395 2.06891 A3 1.61335 0.00035 0.00000 -0.01778 -0.01796 1.59539 A4 2.07452 0.00129 0.00000 0.01327 0.01285 2.08736 A5 1.38683 0.00067 0.00000 0.01814 0.01729 1.40412 A6 1.37401 -0.00042 0.00000 0.02445 0.02509 1.39910 A7 2.00280 0.00085 0.00000 0.02485 0.02268 2.02548 A8 1.98690 0.00426 0.00000 0.04593 0.04564 2.03254 A9 1.90353 -0.00174 0.00000 0.01465 0.01188 1.91541 A10 0.87314 0.00227 0.00000 0.03717 0.03673 0.90987 A11 0.83378 0.00320 0.00000 0.04407 0.04376 0.87754 A12 2.04247 -0.00122 0.00000 -0.00810 -0.00869 2.03378 A13 1.97352 0.00232 0.00000 0.05417 0.05309 2.02661 A14 1.88002 0.00050 0.00000 0.03343 0.03143 1.91145 A15 0.86576 0.00145 0.00000 0.03547 0.03480 0.90056 A16 0.88108 -0.00011 0.00000 -0.00249 -0.00222 0.87886 A17 2.11419 -0.00509 0.00000 -0.04441 -0.04468 2.06951 A18 2.07712 -0.00089 0.00000 -0.00323 -0.00399 2.07313 A19 2.02277 0.00651 0.00000 0.06202 0.06231 2.08509 A20 0.89084 0.00071 0.00000 0.00965 0.00897 0.89981 A21 2.14589 -0.00364 0.00000 -0.04162 -0.04129 2.10459 A22 1.24416 -0.00010 0.00000 -0.02678 -0.02628 1.21788 A23 1.99401 0.00440 0.00000 0.04178 0.04082 2.03483 A24 2.01328 -0.00060 0.00000 0.01866 0.01718 2.03046 A25 1.90558 -0.00146 0.00000 0.01008 0.00880 1.91438 A26 2.17121 -0.00192 0.00000 -0.05218 -0.05241 2.11880 A27 1.25418 -0.00007 0.00000 -0.03372 -0.03326 1.22092 A28 2.01030 0.00041 0.00000 0.02073 0.01952 2.02983 A29 2.03249 -0.00145 0.00000 -0.00078 -0.00126 2.03123 A30 1.88707 0.00201 0.00000 0.03352 0.03341 1.92048 D1 0.32500 -0.00159 0.00000 -0.05807 -0.05830 0.26670 D2 2.53551 0.00055 0.00000 0.02643 0.02719 2.56270 D3 3.07692 -0.00131 0.00000 -0.03077 -0.03116 3.04577 D4 -0.99576 0.00083 0.00000 0.05372 0.05434 -0.94142 D5 1.84204 -0.00072 0.00000 -0.06687 -0.06781 1.77423 D6 -2.23064 0.00142 0.00000 0.01763 0.01768 -2.21296 D7 -2.44297 -0.00098 0.00000 -0.08761 -0.08751 -2.53048 D8 -0.24281 0.00083 0.00000 0.00416 0.00474 -0.23807 D9 1.08555 -0.00134 0.00000 -0.11216 -0.11203 0.97353 D10 -2.99748 0.00047 0.00000 -0.02039 -0.01977 -3.01725 D11 2.32759 -0.00133 0.00000 -0.07961 -0.07974 2.24785 D12 -1.75545 0.00048 0.00000 0.01216 0.01252 -1.74293 D13 3.11885 0.00029 0.00000 0.01621 0.01634 3.13519 D14 1.04063 0.00079 0.00000 0.02156 0.02197 1.06260 D15 -1.09791 -0.00051 0.00000 0.02221 0.02226 -1.07565 D16 2.03006 -0.00111 0.00000 -0.01720 -0.01815 2.01191 D17 2.50107 -0.00171 0.00000 -0.03227 -0.03236 2.46872 D18 -1.99169 0.00202 0.00000 0.06661 0.06634 -1.92535 D19 -1.52068 0.00142 0.00000 0.05155 0.05214 -1.46854 D20 -1.28651 0.00150 0.00000 0.04831 0.04761 -1.23890 D21 3.10103 0.00177 0.00000 0.03539 0.03458 3.13561 D22 -2.06460 -0.00022 0.00000 0.04216 0.04152 -2.02309 D23 -2.55189 0.00175 0.00000 0.06447 0.06553 -2.48635 D24 1.97288 -0.00290 0.00000 -0.05683 -0.05747 1.91540 D25 1.48559 -0.00093 0.00000 -0.03452 -0.03345 1.45214 D26 1.14129 0.00086 0.00000 0.06030 0.06012 1.20142 D27 3.03604 0.00154 0.00000 0.07093 0.07233 3.10837 D28 -1.35618 -0.00342 0.00000 -0.03808 -0.03772 -1.39390 D29 1.37867 -0.00043 0.00000 0.01668 0.01587 1.39454 D30 2.31746 0.00182 0.00000 -0.00596 -0.00644 2.31102 D31 -0.28157 0.00137 0.00000 0.02651 0.02657 -0.25499 D32 -2.51119 -0.00013 0.00000 -0.04519 -0.04623 -2.55742 D33 -0.42935 0.00044 0.00000 -0.04564 -0.04561 -0.47496 D34 -3.02838 -0.00001 0.00000 -0.01317 -0.01259 -3.04097 D35 1.02518 -0.00150 0.00000 -0.08487 -0.08539 0.93979 D36 -2.25807 0.00061 0.00000 -0.02572 -0.02638 -2.28444 D37 2.54949 0.00122 0.00000 0.02529 0.02527 2.57476 D38 0.31272 -0.00076 0.00000 -0.04473 -0.04530 0.26742 D39 0.49758 0.00090 0.00000 0.00280 0.00321 0.50079 D40 -0.97804 0.00151 0.00000 0.05381 0.05486 -0.92318 D41 3.06837 -0.00047 0.00000 -0.01621 -0.01571 3.05266 Item Value Threshold Converged? Maximum Force 0.011571 0.000450 NO RMS Force 0.002433 0.000300 NO Maximum Displacement 0.085747 0.001800 NO RMS Displacement 0.028792 0.001200 NO Predicted change in Energy=-2.724744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238715 -0.529142 0.223497 2 1 0 1.962496 -0.855229 -0.518936 3 6 0 0.158152 -1.394858 0.545700 4 1 0 0.262158 -2.434824 0.220944 5 1 0 -0.199956 -1.364338 1.581138 6 6 0 1.133137 0.857434 0.503783 7 1 0 0.909822 1.131851 1.542515 8 1 0 1.943467 1.488930 0.124655 9 6 0 -0.936613 0.390830 -0.965076 10 1 0 -0.818193 0.328264 -2.043855 11 6 0 -1.294098 -0.783585 -0.251940 12 1 0 -1.668413 -1.621955 -0.845905 13 1 0 -1.931019 -0.642356 0.630892 14 6 0 -0.329414 1.470385 -0.272554 15 1 0 -0.857642 1.835890 0.617066 16 1 0 0.003612 2.314682 -0.884193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086922 0.000000 3 C 1.421582 2.163402 0.000000 4 H 2.141330 2.435917 1.094446 0.000000 5 H 2.147211 3.057074 1.096040 1.791540 0.000000 6 C 1.418556 2.160326 2.454623 3.417245 2.806083 7 H 2.146364 3.050606 2.818316 3.858392 2.732042 8 H 2.139873 2.430978 3.417728 4.269884 3.854444 9 C 2.644070 3.186932 2.582564 3.290595 3.179069 10 H 3.179135 3.385005 3.260091 3.732442 4.048171 11 C 2.589580 3.268307 1.766045 2.317788 2.212373 12 H 3.284700 3.725356 2.307483 2.350751 2.848380 13 H 3.197812 4.065326 2.222195 2.861997 2.102571 14 C 2.589055 3.274452 3.019417 3.980472 3.389482 15 H 3.184805 4.060271 3.387427 4.432817 3.406383 16 H 3.292384 3.744193 3.978589 4.883235 4.433338 6 7 8 9 10 6 C 0.000000 7 H 1.097333 0.000000 8 H 1.095062 1.790602 0.000000 9 C 2.580529 3.201007 3.269281 0.000000 10 H 3.252409 4.061260 3.698154 1.087061 0.000000 11 C 3.025811 3.427277 3.973409 1.419722 2.161863 12 H 3.977149 4.464896 4.864696 2.145003 2.441580 13 H 3.413880 3.471201 4.450876 2.145561 3.055283 14 C 1.765634 2.223688 2.307403 1.419055 2.163528 15 H 2.221128 2.115669 2.865146 2.144203 3.058593 16 H 2.307786 2.847669 2.337238 2.142842 2.442547 11 12 13 14 15 11 C 0.000000 12 H 1.093512 0.000000 13 H 1.097728 1.791509 0.000000 14 C 2.451821 3.418219 2.800898 0.000000 15 H 2.794158 3.841136 2.700746 1.097289 0.000000 16 H 3.418049 4.277178 3.844783 1.094462 1.795767 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 0.013132 -1.325902 -0.389674 2 1 0 0.013301 -1.705203 -1.408266 3 6 0 -1.217654 -0.892024 0.174073 4 1 0 -2.124416 -1.203958 -0.353462 5 1 0 -1.343519 -1.049071 1.251476 6 6 0 1.236839 -0.869049 0.163614 7 1 0 1.388473 -1.051076 1.235068 8 1 0 2.144860 -1.139418 -0.385528 9 6 0 -0.011272 1.318034 -0.400314 10 1 0 -0.010975 1.679671 -1.425458 11 6 0 -1.236563 0.873883 0.162714 12 1 0 -2.149253 1.146569 -0.374325 13 1 0 -1.372146 1.053256 1.237167 14 6 0 1.215119 0.896409 0.175806 15 1 0 1.328526 1.063655 1.254328 16 1 0 2.127543 1.197459 -0.348309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5490403 4.4329256 2.6156167 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1230768227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.000955 0.001565 -0.023473 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104167394814 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.002669848 -0.001254468 -0.001151252 2 1 -0.000261868 -0.000095541 -0.000155626 3 6 0.002838872 0.000489218 0.001042743 4 1 -0.000697036 0.000331003 -0.000698012 5 1 -0.000158997 0.000502223 0.000584200 6 6 0.002090744 0.000799247 0.001508844 7 1 -0.001349927 -0.000188332 -0.000416728 8 1 -0.000060247 -0.000090236 -0.000213665 9 6 0.000455299 -0.000829571 -0.000140320 10 1 0.000250436 0.000083798 0.000165741 11 6 -0.000841030 0.000545603 -0.000160543 12 1 0.000277806 -0.000089483 -0.000560080 13 1 0.000795063 0.000061146 0.000268532 14 6 -0.001254908 0.000217319 -0.000425838 15 1 0.000395923 -0.000235925 0.000252756 16 1 0.000189715 -0.000246002 0.000099249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838872 RMS 0.000865158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002066419 RMS 0.000355988 Search for a saddle point. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17067 0.00224 0.00644 0.00713 0.01281 Eigenvalues --- 0.02131 0.02228 0.02723 0.03009 0.03205 Eigenvalues --- 0.03250 0.03736 0.04506 0.04696 0.04785 Eigenvalues --- 0.05242 0.05428 0.06366 0.06695 0.06900 Eigenvalues --- 0.07868 0.08316 0.09027 0.09380 0.10314 Eigenvalues --- 0.11736 0.12607 0.15401 0.19336 0.21478 Eigenvalues --- 0.22218 0.23263 0.26036 0.26248 0.26432 Eigenvalues --- 0.26491 0.27272 0.27786 0.42680 0.51712 Eigenvalues --- 0.57684 0.69495 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D23 1 0.29068 -0.23475 -0.23401 0.22231 0.20151 D17 A15 R14 R15 D41 1 0.19802 0.18314 0.17581 -0.17210 -0.17144 RFO step: Lambda0=9.655742478D-08 Lambda=-5.69713754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03736955 RMS(Int)= 0.00133183 Iteration 2 RMS(Cart)= 0.00129137 RMS(Int)= 0.00044241 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00044241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05398 -0.00004 0.00000 0.00126 0.00126 2.05525 R2 2.68640 -0.00207 0.00000 -0.02043 -0.02059 2.66581 R3 2.68068 0.00040 0.00000 -0.00402 -0.00398 2.67670 R4 6.00769 -0.00028 0.00000 0.01326 0.01329 6.02099 R5 2.06820 -0.00017 0.00000 -0.00495 -0.00495 2.06325 R6 2.07122 0.00016 0.00000 0.00263 0.00241 2.07363 R7 4.18078 0.00016 0.00000 0.02612 0.02605 4.20683 R8 5.38266 0.00025 0.00000 -0.01703 -0.01692 5.36574 R9 2.07366 -0.00028 0.00000 -0.00649 -0.00612 2.06754 R10 2.06937 -0.00002 0.00000 -0.00518 -0.00518 2.06419 R11 4.20216 0.00012 0.00000 -0.00124 -0.00151 4.20065 R12 5.38132 -0.00010 0.00000 0.03066 0.03060 5.41192 R13 2.05425 -0.00013 0.00000 -0.00129 -0.00144 2.05280 R14 2.68289 -0.00065 0.00000 -0.00687 -0.00672 2.67617 R15 2.68162 -0.00029 0.00000 -0.00424 -0.00423 2.67739 R16 2.06644 0.00001 0.00000 -0.00365 -0.00359 2.06285 R17 2.07440 -0.00024 0.00000 -0.00538 -0.00538 2.06903 R18 2.07358 -0.00006 0.00000 -0.00333 -0.00333 2.07025 R19 2.06823 -0.00005 0.00000 -0.00359 -0.00320 2.06503 A1 2.06949 0.00008 0.00000 0.00229 0.00251 2.07200 A2 2.06891 0.00021 0.00000 0.00080 0.00155 2.07046 A3 1.59539 -0.00029 0.00000 -0.03839 -0.03843 1.55696 A4 2.08736 -0.00018 0.00000 0.00025 -0.00089 2.08647 A5 1.40412 0.00033 0.00000 0.01345 0.01360 1.41772 A6 1.39910 0.00021 0.00000 0.03252 0.03226 1.43136 A7 2.02548 0.00009 0.00000 0.01680 0.01629 2.04177 A8 2.03254 -0.00008 0.00000 0.01031 0.00940 2.04194 A9 1.91541 0.00036 0.00000 0.02399 0.02321 1.93862 A10 0.90987 -0.00016 0.00000 0.01437 0.01399 0.92386 A11 0.87754 -0.00033 0.00000 0.01652 0.01637 0.89392 A12 2.03378 0.00012 0.00000 0.01344 0.01273 2.04650 A13 2.02661 -0.00004 0.00000 0.01071 0.01021 2.03682 A14 1.91145 0.00034 0.00000 0.02645 0.02556 1.93701 A15 0.90056 0.00009 0.00000 0.02913 0.02845 0.92901 A16 0.87886 0.00006 0.00000 0.00062 0.00079 0.87965 A17 2.06951 0.00040 0.00000 0.00870 0.00918 2.07870 A18 2.07313 0.00014 0.00000 0.00490 0.00423 2.07736 A19 2.08509 -0.00053 0.00000 -0.00742 -0.00748 2.07760 A20 0.89981 -0.00014 0.00000 -0.00924 -0.00997 0.88984 A21 2.10459 0.00017 0.00000 0.01547 0.01516 2.11975 A22 1.21788 -0.00043 0.00000 -0.02995 -0.03008 1.18780 A23 2.03483 -0.00032 0.00000 0.00063 0.00049 2.03533 A24 2.03046 0.00007 0.00000 0.00753 0.00763 2.03809 A25 1.91438 0.00054 0.00000 0.02909 0.02841 1.94279 A26 2.11880 -0.00003 0.00000 -0.02989 -0.03055 2.08825 A27 1.22092 -0.00039 0.00000 -0.03282 -0.03257 1.18836 A28 2.02983 0.00018 0.00000 0.01098 0.01060 2.04043 A29 2.03123 0.00011 0.00000 0.00583 0.00610 2.03733 A30 1.92048 0.00011 0.00000 0.01356 0.01324 1.93372 D1 0.26670 -0.00039 0.00000 -0.02326 -0.02336 0.24335 D2 2.56270 0.00019 0.00000 0.04399 0.04413 2.60683 D3 3.04577 -0.00003 0.00000 -0.01293 -0.01325 3.03252 D4 -0.94142 0.00055 0.00000 0.05432 0.05424 -0.88718 D5 1.77423 -0.00056 0.00000 -0.06064 -0.06075 1.71348 D6 -2.21296 0.00002 0.00000 0.00661 0.00674 -2.20622 D7 -2.53048 -0.00053 0.00000 -0.11772 -0.11783 -2.64830 D8 -0.23807 0.00008 0.00000 -0.04997 -0.04992 -0.28799 D9 0.97353 -0.00087 0.00000 -0.12835 -0.12813 0.84540 D10 -3.01725 -0.00026 0.00000 -0.06060 -0.06022 -3.07747 D11 2.24785 -0.00028 0.00000 -0.09122 -0.09110 2.15675 D12 -1.74293 0.00034 0.00000 -0.02347 -0.02320 -1.76613 D13 3.13519 -0.00013 0.00000 0.02839 0.02892 -3.11908 D14 1.06260 -0.00024 0.00000 0.02008 0.02052 1.08312 D15 -1.07565 0.00012 0.00000 0.03410 0.03467 -1.04098 D16 2.01191 0.00002 0.00000 -0.02854 -0.02911 1.98280 D17 2.46872 0.00006 0.00000 -0.02743 -0.02808 2.44064 D18 -1.92535 0.00046 0.00000 0.03190 0.03189 -1.89347 D19 -1.46854 0.00049 0.00000 0.03300 0.03291 -1.43563 D20 -1.23890 -0.00027 0.00000 0.02936 0.02978 -1.20912 D21 3.13561 -0.00011 0.00000 0.03822 0.03889 -3.10868 D22 -2.02309 0.00040 0.00000 0.04501 0.04544 -1.97765 D23 -2.48635 0.00041 0.00000 0.06153 0.06297 -2.42338 D24 1.91540 -0.00001 0.00000 -0.01177 -0.01216 1.90325 D25 1.45214 0.00000 0.00000 0.00476 0.00538 1.45752 D26 1.20142 0.00004 0.00000 0.07279 0.07157 1.27299 D27 3.10837 0.00005 0.00000 0.07394 0.07419 -3.10063 D28 -1.39390 0.00037 0.00000 -0.00711 -0.00756 -1.40146 D29 1.39454 0.00031 0.00000 0.01030 0.00973 1.40427 D30 2.31102 0.00003 0.00000 -0.01340 -0.01324 2.29777 D31 -0.25499 0.00018 0.00000 0.01500 0.01509 -0.23990 D32 -2.55742 -0.00039 0.00000 -0.04005 -0.04026 -2.59768 D33 -0.47496 -0.00005 0.00000 -0.03350 -0.03295 -0.50791 D34 -3.04097 0.00010 0.00000 -0.00510 -0.00462 -3.04559 D35 0.93979 -0.00047 0.00000 -0.06015 -0.05997 0.87982 D36 -2.28444 -0.00019 0.00000 -0.06365 -0.06337 -2.34782 D37 2.57476 0.00022 0.00000 -0.01665 -0.01630 2.55846 D38 0.26742 -0.00029 0.00000 -0.05685 -0.05703 0.21040 D39 0.50079 -0.00006 0.00000 -0.04274 -0.04267 0.45813 D40 -0.92318 0.00034 0.00000 0.00425 0.00440 -0.91878 D41 3.05266 -0.00016 0.00000 -0.03595 -0.03632 3.01634 Item Value Threshold Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.155784 0.001800 NO RMS Displacement 0.037856 0.001200 NO Predicted change in Energy=-3.140805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235993 -0.526383 0.211081 2 1 0 1.938486 -0.825524 -0.563430 3 6 0 0.183871 -1.403824 0.547483 4 1 0 0.259934 -2.430719 0.184456 5 1 0 -0.174510 -1.377377 1.584288 6 6 0 1.131086 0.847782 0.538187 7 1 0 0.827384 1.098069 1.559050 8 1 0 1.943537 1.495806 0.201807 9 6 0 -0.939251 0.384376 -0.977498 10 1 0 -0.839270 0.311478 -2.056726 11 6 0 -1.297381 -0.769988 -0.239449 12 1 0 -1.678839 -1.617589 -0.811881 13 1 0 -1.881556 -0.610609 0.672749 14 6 0 -0.329133 1.470377 -0.302428 15 1 0 -0.845124 1.856335 0.583559 16 1 0 0.040985 2.289769 -0.923518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087589 0.000000 3 C 1.410684 2.155745 0.000000 4 H 2.140068 2.439983 1.091827 0.000000 5 H 2.144623 3.063003 1.097316 1.804939 0.000000 6 C 1.416451 2.159955 2.442751 3.410659 2.783925 7 H 2.150076 3.072406 2.774320 3.829341 2.670629 8 H 2.142418 2.444215 3.409366 4.272284 3.827866 9 C 2.640812 3.149076 2.604732 3.273063 3.201773 10 H 3.186169 3.352407 3.281918 3.708206 4.068307 11 C 2.584628 3.252520 1.793075 2.315805 2.226158 12 H 3.276191 3.711352 2.315870 2.326523 2.839425 13 H 3.152672 4.020826 2.216048 2.852579 2.081548 14 C 2.588505 3.237495 3.040814 3.975248 3.419547 15 H 3.185457 4.031927 3.418885 4.445140 3.450808 16 H 3.262832 3.665409 3.978303 4.853715 4.447863 6 7 8 9 10 6 C 0.000000 7 H 1.094093 0.000000 8 H 1.092320 1.801694 0.000000 9 C 2.607363 3.172450 3.307038 0.000000 10 H 3.302044 4.058361 3.774601 1.086298 0.000000 11 C 3.019826 3.352442 3.978954 1.416167 2.163777 12 H 3.974471 4.390589 4.882868 2.140627 2.444549 13 H 3.349779 3.323171 4.392050 2.145052 3.063762 14 C 1.796245 2.222891 2.328073 1.416814 2.163527 15 H 2.219154 2.079383 2.837665 2.147655 3.059039 16 H 2.324700 2.863864 2.348710 2.143431 2.443899 11 12 13 14 15 11 C 0.000000 12 H 1.091612 0.000000 13 H 1.094882 1.805334 0.000000 14 C 2.441455 3.408341 2.773353 0.000000 15 H 2.789167 3.835425 2.677304 1.095529 0.000000 16 H 3.409001 4.270563 3.828370 1.092769 1.801204 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 -0.047763 -1.310880 -0.410943 2 1 0 -0.047759 -1.638746 -1.447935 3 6 0 -1.257315 -0.858651 0.156951 4 1 0 -2.174948 -1.077111 -0.392876 5 1 0 -1.393919 -1.022066 1.233398 6 6 0 1.183790 -0.943879 0.184809 7 1 0 1.275954 -1.075985 1.266979 8 1 0 2.092592 -1.267502 -0.327550 9 6 0 0.044748 1.328273 -0.396785 10 1 0 0.045415 1.712183 -1.412982 11 6 0 -1.182281 0.932563 0.189169 12 1 0 -2.093090 1.246947 -0.323868 13 1 0 -1.273500 1.055613 1.273283 14 6 0 1.257606 0.850654 0.158391 15 1 0 1.402923 0.999257 1.234022 16 1 0 2.173622 1.078924 -0.392020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5031241 4.4503802 2.6164006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1157560005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.004329 -0.000511 0.023356 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104155386274 A.U. after 15 cycles NFock= 14 Conv=0.20D-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 0.003376695 0.003011652 0.000203132 2 1 0.000289324 0.000127713 -0.000018810 3 6 -0.003180553 -0.001743346 0.000726774 4 1 0.000296772 -0.000715548 0.000605318 5 1 0.000378014 -0.000623014 -0.000695528 6 6 -0.000430385 -0.000645703 -0.002122783 7 1 0.000877308 -0.000229492 0.000830729 8 1 -0.000460086 0.000461356 0.000023888 9 6 0.000212374 0.000219979 0.001861756 10 1 0.000801714 -0.000404179 0.000114148 11 6 -0.000551612 0.000305946 -0.001184454 12 1 -0.000886193 -0.000387968 0.000148236 13 1 -0.000968504 -0.000141381 -0.000117913 14 6 0.000746296 0.000513064 -0.000300970 15 1 -0.000144479 0.000149814 -0.000166252 16 1 -0.000356687 0.000101107 0.000092732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003376695 RMS 0.001046437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004379690 RMS 0.000645153 Search for a saddle point. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 36 37 38 39 40 41 42 43 44 46 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17104 0.00260 0.00496 0.00751 0.01253 Eigenvalues --- 0.02045 0.02141 0.02616 0.03001 0.03197 Eigenvalues --- 0.03268 0.03739 0.04550 0.04743 0.04827 Eigenvalues --- 0.05230 0.05406 0.06406 0.06862 0.07052 Eigenvalues --- 0.07915 0.08411 0.09064 0.09467 0.10443 Eigenvalues --- 0.11848 0.12899 0.15388 0.19359 0.21540 Eigenvalues --- 0.22311 0.23371 0.26034 0.26258 0.26452 Eigenvalues --- 0.26497 0.27271 0.27820 0.42890 0.51689 Eigenvalues --- 0.57692 0.69575 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.28934 -0.23467 -0.23334 0.22212 0.20046 D23 A15 R14 R15 D41 1 0.19855 0.18319 0.17708 -0.17306 -0.17139 RFO step: Lambda0=1.234367344D-09 Lambda=-3.61096931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02408801 RMS(Int)= 0.00046289 Iteration 2 RMS(Cart)= 0.00040279 RMS(Int)= 0.00013034 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 0.00017 0.00000 -0.00035 -0.00035 2.05489 R2 2.66581 0.00438 0.00000 0.00951 0.00947 2.67527 R3 2.67670 -0.00032 0.00000 -0.00017 -0.00021 2.67650 R4 6.02099 -0.00044 0.00000 -0.08154 -0.08177 5.93922 R5 2.06325 0.00049 0.00000 0.00202 0.00202 2.06527 R6 2.07363 -0.00078 0.00000 -0.00339 -0.00357 2.07005 R7 4.20683 0.00040 0.00000 -0.00034 -0.00023 4.20660 R8 5.36574 0.00041 0.00000 0.02068 0.02071 5.38644 R9 2.06754 0.00079 0.00000 0.00134 0.00135 2.06889 R10 2.06419 -0.00008 0.00000 0.00120 0.00120 2.06538 R11 4.20065 -0.00007 0.00000 0.00838 0.00842 4.20907 R12 5.41192 0.00006 0.00000 -0.01525 -0.01526 5.39665 R13 2.05280 0.00053 0.00000 0.00043 0.00062 2.05342 R14 2.67617 0.00037 0.00000 0.00095 0.00105 2.67722 R15 2.67739 0.00022 0.00000 -0.00097 -0.00087 2.67653 R16 2.06285 0.00037 0.00000 0.00188 0.00189 2.06474 R17 2.06903 0.00040 0.00000 0.00147 0.00147 2.07050 R18 2.07025 -0.00001 0.00000 0.00020 0.00020 2.07045 R19 2.06503 -0.00021 0.00000 -0.00006 0.00006 2.06509 A1 2.07200 -0.00006 0.00000 -0.00106 -0.00103 2.07097 A2 2.07046 -0.00032 0.00000 -0.00067 -0.00053 2.06993 A3 1.55696 0.00033 0.00000 0.00223 0.00235 1.55931 A4 2.08647 0.00024 0.00000 0.00140 0.00117 2.08763 A5 1.41772 -0.00038 0.00000 0.00433 0.00438 1.42209 A6 1.43136 -0.00029 0.00000 -0.00734 -0.00769 1.42367 A7 2.04177 0.00014 0.00000 -0.00436 -0.00436 2.03741 A8 2.04194 0.00064 0.00000 -0.00169 -0.00186 2.04009 A9 1.93862 -0.00074 0.00000 -0.00828 -0.00830 1.93032 A10 0.92386 0.00053 0.00000 -0.00252 -0.00261 0.92125 A11 0.89392 0.00072 0.00000 -0.00824 -0.00825 0.88567 A12 2.04650 -0.00040 0.00000 -0.00345 -0.00332 2.04319 A13 2.03682 0.00055 0.00000 0.00070 0.00071 2.03754 A14 1.93701 -0.00032 0.00000 -0.00763 -0.00780 1.92921 A15 0.92901 0.00001 0.00000 -0.00705 -0.00719 0.92182 A16 0.87965 -0.00017 0.00000 0.00572 0.00580 0.88544 A17 2.07870 -0.00106 0.00000 -0.00866 -0.00857 2.07013 A18 2.07736 -0.00052 0.00000 -0.00793 -0.00802 2.06933 A19 2.07760 0.00163 0.00000 0.00853 0.00819 2.08579 A20 0.88984 0.00055 0.00000 0.03274 0.03266 0.92250 A21 2.11975 -0.00072 0.00000 -0.01935 -0.01930 2.10046 A22 1.18780 0.00066 0.00000 0.01776 0.01774 1.20554 A23 2.03533 0.00082 0.00000 0.00283 0.00283 2.03815 A24 2.03809 -0.00003 0.00000 0.00155 0.00173 2.03983 A25 1.94279 -0.00082 0.00000 -0.01175 -0.01187 1.93092 A26 2.08825 -0.00030 0.00000 0.00889 0.00865 2.09690 A27 1.18836 0.00057 0.00000 0.01393 0.01395 1.20230 A28 2.04043 -0.00021 0.00000 0.00127 0.00121 2.04164 A29 2.03733 -0.00002 0.00000 0.00026 0.00041 2.03775 A30 1.93372 -0.00002 0.00000 -0.00345 -0.00346 1.93026 D1 0.24335 0.00035 0.00000 0.01314 0.01314 0.25649 D2 2.60683 0.00008 0.00000 -0.00825 -0.00819 2.59865 D3 3.03252 -0.00014 0.00000 0.01196 0.01179 3.04431 D4 -0.88718 -0.00041 0.00000 -0.00943 -0.00954 -0.89672 D5 1.71348 0.00052 0.00000 0.01841 0.01855 1.73203 D6 -2.20622 0.00025 0.00000 -0.00298 -0.00278 -2.20900 D7 -2.64830 0.00040 0.00000 0.04683 0.04677 -2.60153 D8 -0.28799 0.00005 0.00000 0.03069 0.03068 -0.25731 D9 0.84540 0.00083 0.00000 0.04809 0.04822 0.89362 D10 -3.07747 0.00048 0.00000 0.03195 0.03213 -3.04535 D11 2.15675 0.00012 0.00000 0.04824 0.04827 2.20502 D12 -1.76613 -0.00023 0.00000 0.03210 0.03217 -1.73395 D13 -3.11908 0.00004 0.00000 -0.01961 -0.01951 -3.13859 D14 1.08312 0.00011 0.00000 -0.01767 -0.01760 1.06551 D15 -1.04098 -0.00032 0.00000 -0.01997 -0.01973 -1.06071 D16 1.98280 -0.00026 0.00000 0.00942 0.00934 1.99215 D17 2.44064 -0.00039 0.00000 0.00659 0.00646 2.44709 D18 -1.89347 -0.00019 0.00000 -0.00931 -0.00928 -1.90275 D19 -1.43563 -0.00031 0.00000 -0.01213 -0.01217 -1.44780 D20 -1.20912 0.00047 0.00000 -0.01261 -0.01255 -1.22168 D21 -3.10868 0.00002 0.00000 -0.02770 -0.02741 -3.13609 D22 -1.97765 -0.00030 0.00000 -0.01550 -0.01537 -1.99302 D23 -2.42338 -0.00020 0.00000 -0.02289 -0.02247 -2.44585 D24 1.90325 -0.00034 0.00000 -0.00365 -0.00370 1.89955 D25 1.45752 -0.00024 0.00000 -0.01104 -0.01080 1.44672 D26 1.27299 0.00028 0.00000 -0.04712 -0.04726 1.22572 D27 -3.10063 0.00037 0.00000 -0.04120 -0.04114 3.14141 D28 -1.40146 -0.00097 0.00000 0.01182 0.01161 -1.38985 D29 1.40427 -0.00048 0.00000 -0.01297 -0.01303 1.39124 D30 2.29777 -0.00017 0.00000 -0.03157 -0.03143 2.26634 D31 -0.23990 -0.00006 0.00000 -0.03057 -0.03054 -0.27044 D32 -2.59768 0.00035 0.00000 -0.01648 -0.01649 -2.61417 D33 -0.50791 -0.00023 0.00000 -0.00358 -0.00338 -0.51129 D34 -3.04559 -0.00012 0.00000 -0.00259 -0.00249 -3.04807 D35 0.87982 0.00028 0.00000 0.01150 0.01156 0.89138 D36 -2.34782 0.00056 0.00000 0.07603 0.07608 -2.27174 D37 2.55846 0.00009 0.00000 0.05482 0.05486 2.61332 D38 0.21040 0.00039 0.00000 0.05864 0.05859 0.26899 D39 0.45813 0.00052 0.00000 0.04793 0.04793 0.50605 D40 -0.91878 0.00005 0.00000 0.02671 0.02671 -0.89207 D41 3.01634 0.00035 0.00000 0.03054 0.03045 3.04679 Item Value Threshold Converged? Maximum Force 0.004380 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.094716 0.001800 NO RMS Displacement 0.024009 0.001200 NO Predicted change in Energy=-1.888195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235921 -0.527914 0.210377 2 1 0 1.941040 -0.840143 -0.556279 3 6 0 0.172886 -1.398865 0.550358 4 1 0 0.255780 -2.433166 0.207185 5 1 0 -0.184796 -1.363631 1.585142 6 6 0 1.137517 0.850657 0.520019 7 1 0 0.872997 1.112312 1.549666 8 1 0 1.941103 1.495289 0.154985 9 6 0 -0.933455 0.386545 -0.969360 10 1 0 -0.789148 0.307117 -2.043428 11 6 0 -1.303634 -0.774555 -0.246916 12 1 0 -1.675561 -1.619884 -0.830771 13 1 0 -1.915228 -0.625851 0.649919 14 6 0 -0.337726 1.473864 -0.284591 15 1 0 -0.854701 1.842102 0.608465 16 1 0 0.013216 2.308102 -0.897042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087402 0.000000 3 C 1.415693 2.159442 0.000000 4 H 2.142585 2.441455 1.092894 0.000000 5 H 2.146354 3.062500 1.095425 1.799104 0.000000 6 C 1.416340 2.159369 2.447812 3.414501 2.790353 7 H 2.148429 3.063952 2.791914 3.841045 2.692671 8 H 2.143291 2.441339 3.414533 4.275019 3.839038 9 C 2.633288 3.152479 2.592532 3.278614 3.185763 10 H 3.142899 3.313871 3.250170 3.696793 4.040193 11 C 2.592158 3.260049 1.790396 2.321415 2.226038 12 H 3.279194 3.709872 2.318000 2.338560 2.850383 13 H 3.183163 4.046188 2.228830 2.859314 2.100799 14 C 2.593930 3.259021 3.034870 3.982333 3.401568 15 H 3.185302 4.045644 3.400468 4.435325 3.417513 16 H 3.280910 3.707300 3.982721 4.874194 4.436447 6 7 8 9 10 6 C 0.000000 7 H 1.094808 0.000000 8 H 1.092955 1.797958 0.000000 9 C 2.592793 3.183630 3.279717 0.000000 10 H 3.252497 4.039974 3.701221 1.086625 0.000000 11 C 3.031290 3.394951 3.980205 1.416726 2.159205 12 H 3.980153 4.430183 4.874041 2.143755 2.443275 13 H 3.393553 3.406604 4.428936 2.147298 3.064735 14 C 1.792240 2.227345 2.320936 1.416356 2.158376 15 H 2.227042 2.098426 2.853496 2.148111 3.064802 16 H 2.322985 2.855786 2.341832 2.143314 2.441706 11 12 13 14 15 11 C 0.000000 12 H 1.092611 0.000000 13 H 1.095661 1.799440 0.000000 14 C 2.447404 3.414585 2.787584 0.000000 15 H 2.789285 3.838041 2.686490 1.095633 0.000000 16 H 3.414605 4.276146 3.836673 1.092798 1.799163 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 -0.010311 -1.316790 -0.401349 2 1 0 -0.011050 -1.663709 -1.431927 3 6 0 -1.231420 -0.885907 0.170855 4 1 0 -2.146315 -1.153227 -0.363865 5 1 0 -1.355510 -1.040550 1.248186 6 6 0 1.216319 -0.904443 0.174297 7 1 0 1.337110 -1.056768 1.251707 8 1 0 2.128570 -1.186558 -0.357454 9 6 0 0.009731 1.316420 -0.404054 10 1 0 0.010899 1.650084 -1.438182 11 6 0 -1.216115 0.904420 0.174452 12 1 0 -2.129454 1.185256 -0.355398 13 1 0 -1.331929 1.060112 1.252793 14 6 0 1.231229 0.887731 0.170606 15 1 0 1.354493 1.041583 1.248357 16 1 0 2.146580 1.155197 -0.363063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5165632 4.4371630 2.6156943 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0894336685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.003498 0.000308 -0.014535 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103986582918 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.000659613 0.000751593 0.000346015 2 1 -0.000038869 -0.000001268 -0.000088874 3 6 -0.000545539 -0.000202613 -0.000041428 4 1 -0.000093194 0.000003877 0.000064621 5 1 -0.000090461 -0.000028935 0.000127944 6 6 0.000375981 -0.000150408 -0.000656393 7 1 -0.000187170 -0.000096217 0.000264084 8 1 -0.000030462 -0.000022727 0.000059315 9 6 0.000262038 0.000075079 0.000906945 10 1 -0.000269577 0.000045685 -0.000463720 11 6 0.000265064 -0.000002959 -0.000256751 12 1 -0.000168069 -0.000025281 -0.000017641 13 1 0.000040397 -0.000038719 -0.000039087 14 6 -0.000236547 -0.000234904 -0.000250571 15 1 -0.000034147 -0.000035875 -0.000088539 16 1 0.000090943 -0.000036326 0.000134080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906945 RMS 0.000280998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687118 RMS 0.000128802 Search for a saddle point. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17005 0.00385 0.00505 0.00772 0.01329 Eigenvalues --- 0.02012 0.02166 0.02673 0.02955 0.03208 Eigenvalues --- 0.03271 0.03713 0.04518 0.04735 0.04827 Eigenvalues --- 0.05242 0.05392 0.06410 0.06810 0.06985 Eigenvalues --- 0.07924 0.08449 0.09063 0.09534 0.10508 Eigenvalues --- 0.11945 0.12835 0.15453 0.19389 0.21598 Eigenvalues --- 0.22309 0.23443 0.26068 0.26276 0.26467 Eigenvalues --- 0.26528 0.27282 0.27812 0.42929 0.51722 Eigenvalues --- 0.57700 0.69749 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.28928 -0.23999 -0.23258 0.22411 0.20105 D17 A15 R14 R15 D41 1 0.19441 0.18411 0.17671 -0.17276 -0.16993 RFO step: Lambda0=1.495317665D-06 Lambda=-1.61232975D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294223 RMS(Int)= 0.00001247 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05489 0.00004 0.00000 0.00002 0.00002 2.05491 R2 2.67527 0.00069 0.00000 0.00143 0.00143 2.67670 R3 2.67650 -0.00043 0.00000 -0.00027 -0.00027 2.67622 R4 5.93922 0.00013 0.00000 0.01942 0.01941 5.95863 R5 2.06527 -0.00003 0.00000 -0.00009 -0.00009 2.06518 R6 2.07005 0.00005 0.00000 0.00036 0.00036 2.07041 R7 4.20660 -0.00009 0.00000 -0.00286 -0.00285 4.20375 R8 5.38644 0.00006 0.00000 0.00043 0.00043 5.38688 R9 2.06889 0.00032 0.00000 0.00217 0.00217 2.07105 R10 2.06538 -0.00006 0.00000 -0.00031 -0.00031 2.06508 R11 4.20907 0.00007 0.00000 -0.00407 -0.00406 4.20501 R12 5.39665 -0.00012 0.00000 -0.00077 -0.00077 5.39589 R13 2.05342 0.00035 0.00000 0.00129 0.00130 2.05472 R14 2.67722 -0.00017 0.00000 -0.00087 -0.00087 2.67636 R15 2.67653 -0.00034 0.00000 0.00035 0.00035 2.67688 R16 2.06474 0.00003 0.00000 0.00023 0.00023 2.06497 R17 2.07050 -0.00006 0.00000 0.00016 0.00016 2.07066 R18 2.07045 -0.00007 0.00000 0.00031 0.00031 2.07075 R19 2.06509 0.00002 0.00000 0.00020 0.00020 2.06529 A1 2.07097 0.00001 0.00000 -0.00051 -0.00051 2.07046 A2 2.06993 0.00000 0.00000 0.00050 0.00050 2.07043 A3 1.55931 0.00001 0.00000 0.00225 0.00225 1.56156 A4 2.08763 -0.00004 0.00000 -0.00090 -0.00090 2.08673 A5 1.42209 -0.00010 0.00000 -0.00260 -0.00260 1.41949 A6 1.42367 0.00000 0.00000 -0.00220 -0.00220 1.42147 A7 2.03741 0.00006 0.00000 0.00054 0.00054 2.03795 A8 2.04009 0.00008 0.00000 0.00042 0.00042 2.04051 A9 1.93032 -0.00013 0.00000 -0.00109 -0.00108 1.92924 A10 0.92125 -0.00007 0.00000 0.00048 0.00048 0.92173 A11 0.88567 -0.00001 0.00000 0.00119 0.00119 0.88686 A12 2.04319 -0.00019 0.00000 -0.00338 -0.00338 2.03981 A13 2.03754 0.00012 0.00000 0.00065 0.00064 2.03818 A14 1.92921 0.00005 0.00000 -0.00026 -0.00027 1.92895 A15 0.92182 0.00001 0.00000 -0.00132 -0.00132 0.92050 A16 0.88544 -0.00003 0.00000 -0.00204 -0.00204 0.88340 A17 2.07013 -0.00013 0.00000 -0.00038 -0.00039 2.06974 A18 2.06933 0.00006 0.00000 0.00088 0.00089 2.07022 A19 2.08579 0.00010 0.00000 0.00160 0.00158 2.08738 A20 0.92250 -0.00005 0.00000 -0.00767 -0.00767 0.91482 A21 2.10046 0.00001 0.00000 0.00009 0.00008 2.10054 A22 1.20554 -0.00012 0.00000 -0.00262 -0.00262 1.20291 A23 2.03815 0.00004 0.00000 0.00041 0.00040 2.03856 A24 2.03983 -0.00003 0.00000 0.00007 0.00007 2.03989 A25 1.93092 -0.00008 0.00000 -0.00149 -0.00149 1.92944 A26 2.09690 -0.00001 0.00000 -0.00012 -0.00013 2.09677 A27 1.20230 0.00008 0.00000 0.00028 0.00028 1.20258 A28 2.04164 -0.00012 0.00000 -0.00241 -0.00241 2.03923 A29 2.03775 0.00013 0.00000 0.00089 0.00088 2.03863 A30 1.93026 0.00001 0.00000 -0.00167 -0.00168 1.92859 D1 0.25649 0.00005 0.00000 0.00240 0.00240 0.25888 D2 2.59865 0.00001 0.00000 0.00177 0.00177 2.60042 D3 3.04431 -0.00005 0.00000 -0.00033 -0.00034 3.04397 D4 -0.89672 -0.00009 0.00000 -0.00096 -0.00096 -0.89768 D5 1.73203 0.00000 0.00000 0.00364 0.00364 1.73567 D6 -2.20900 -0.00004 0.00000 0.00301 0.00301 -2.20598 D7 -2.60153 -0.00005 0.00000 -0.00245 -0.00246 -2.60399 D8 -0.25731 -0.00005 0.00000 -0.00617 -0.00617 -0.26348 D9 0.89362 0.00005 0.00000 0.00048 0.00048 0.89410 D10 -3.04535 0.00005 0.00000 -0.00324 -0.00323 -3.04858 D11 2.20502 -0.00006 0.00000 -0.00372 -0.00372 2.20129 D12 -1.73395 -0.00006 0.00000 -0.00743 -0.00744 -1.74139 D13 -3.13859 -0.00003 0.00000 0.00011 0.00011 -3.13848 D14 1.06551 -0.00005 0.00000 0.00078 0.00078 1.06629 D15 -1.06071 -0.00004 0.00000 0.00044 0.00043 -1.06028 D16 1.99215 0.00001 0.00000 0.00071 0.00071 1.99286 D17 2.44709 0.00002 0.00000 0.00008 0.00008 2.44718 D18 -1.90275 0.00005 0.00000 0.00078 0.00078 -1.90197 D19 -1.44780 0.00005 0.00000 0.00015 0.00015 -1.44765 D20 -1.22168 -0.00010 0.00000 -0.00222 -0.00221 -1.22389 D21 -3.13609 0.00000 0.00000 -0.00100 -0.00100 -3.13709 D22 -1.99302 0.00009 0.00000 -0.00038 -0.00038 -1.99340 D23 -2.44585 0.00005 0.00000 -0.00058 -0.00058 -2.44643 D24 1.89955 0.00005 0.00000 0.00261 0.00261 1.90216 D25 1.44672 0.00001 0.00000 0.00241 0.00240 1.44912 D26 1.22572 0.00014 0.00000 0.00746 0.00746 1.23318 D27 3.14141 0.00004 0.00000 0.00479 0.00479 -3.13698 D28 -1.38985 -0.00013 0.00000 -0.00436 -0.00435 -1.39420 D29 1.39124 -0.00002 0.00000 0.00226 0.00226 1.39350 D30 2.26634 0.00022 0.00000 0.01328 0.01329 2.27963 D31 -0.27044 -0.00005 0.00000 0.00825 0.00825 -0.26219 D32 -2.61417 0.00007 0.00000 0.01012 0.01013 -2.60405 D33 -0.51129 0.00013 0.00000 0.00676 0.00677 -0.50452 D34 -3.04807 -0.00015 0.00000 0.00173 0.00173 -3.04634 D35 0.89138 -0.00003 0.00000 0.00360 0.00360 0.89499 D36 -2.27174 0.00000 0.00000 -0.01417 -0.01418 -2.28592 D37 2.61332 -0.00003 0.00000 -0.01326 -0.01326 2.60006 D38 0.26899 -0.00006 0.00000 -0.00869 -0.00869 0.26030 D39 0.50605 0.00006 0.00000 -0.00792 -0.00792 0.49813 D40 -0.89207 0.00002 0.00000 -0.00701 -0.00701 -0.89908 D41 3.04679 -0.00001 0.00000 -0.00243 -0.00243 3.04435 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.020335 0.001800 NO RMS Displacement 0.002944 0.001200 NO Predicted change in Energy=-7.329108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237492 -0.527306 0.211254 2 1 0 1.942416 -0.839930 -0.555439 3 6 0 0.173295 -1.398343 0.550531 4 1 0 0.256302 -2.433126 0.208994 5 1 0 -0.186216 -1.362649 1.584864 6 6 0 1.137187 0.851359 0.519201 7 1 0 0.870219 1.110542 1.550059 8 1 0 1.942137 1.496312 0.158246 9 6 0 -0.934074 0.386418 -0.968527 10 1 0 -0.799909 0.310269 -2.044838 11 6 0 -1.302439 -0.775658 -0.247625 12 1 0 -1.675839 -1.620219 -0.831884 13 1 0 -1.913488 -0.628840 0.649993 14 6 0 -0.334588 1.472900 -0.285322 15 1 0 -0.852921 1.843286 0.606257 16 1 0 0.016637 2.306964 -0.898035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087414 0.000000 3 C 1.416450 2.159811 0.000000 4 H 2.143569 2.442460 1.092846 0.000000 5 H 2.147452 3.063529 1.095613 1.798544 0.000000 6 C 1.416196 2.159561 2.447700 3.414678 2.790855 7 H 2.147053 3.063833 2.789134 3.838350 2.689599 8 H 2.143447 2.442820 3.414926 4.276107 3.839113 9 C 2.634857 3.154167 2.592137 3.279234 3.184075 10 H 3.153171 3.325901 3.256136 3.704262 4.043515 11 C 2.592971 3.260056 1.789576 2.320641 2.224529 12 H 3.281782 3.711744 2.319396 2.340388 2.850613 13 H 3.182998 4.045445 2.226363 2.856207 2.096647 14 C 2.592075 3.256823 3.033255 3.981274 3.399993 15 H 3.185210 4.045132 3.400645 4.435751 3.417630 16 H 3.279344 3.705259 3.981481 4.873541 4.435313 6 7 8 9 10 6 C 0.000000 7 H 1.095954 0.000000 8 H 1.092793 1.798602 0.000000 9 C 2.592225 3.181683 3.282388 0.000000 10 H 3.258745 4.043891 3.712020 1.087311 0.000000 11 C 3.031004 3.392619 3.981690 1.416267 2.159108 12 H 3.980860 4.428671 4.876769 2.143707 2.442395 13 H 3.393334 3.403615 4.429891 2.146999 3.063347 14 C 1.788769 2.225194 2.319650 1.416544 2.159660 15 H 2.225315 2.096876 2.851921 2.146857 3.062883 16 H 2.320124 2.855380 2.341034 2.144136 2.443091 11 12 13 14 15 11 C 0.000000 12 H 1.092735 0.000000 13 H 1.095744 1.798685 0.000000 14 C 2.448300 3.415417 2.790170 0.000000 15 H 2.791066 3.839442 2.690376 1.095795 0.000000 16 H 3.415487 4.276870 3.839364 1.092904 1.798338 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 -0.002379 -1.317544 -0.401743 2 1 0 -0.001431 -1.663690 -1.432593 3 6 0 -1.226415 -0.892167 0.170202 4 1 0 -2.140163 -1.164845 -0.363673 5 1 0 -1.350330 -1.046345 1.247811 6 6 0 1.221278 -0.896884 0.173862 7 1 0 1.339264 -1.048719 1.252816 8 1 0 2.135918 -1.176723 -0.354644 9 6 0 0.002460 1.317309 -0.401866 10 1 0 0.001287 1.662209 -1.433024 11 6 0 -1.221576 0.897399 0.173655 12 1 0 -2.136059 1.175526 -0.355906 13 1 0 -1.340070 1.050272 1.252193 14 6 0 1.226714 0.891872 0.169799 15 1 0 1.350301 1.048120 1.247333 16 1 0 2.140789 1.164288 -0.363770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187620 4.4377389 2.6154110 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0933942878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000287 0.000109 -0.002653 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103979535493 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.000089453 -0.000327972 0.000056521 2 1 0.000005105 -0.000014489 0.000014818 3 6 0.000157671 0.000010776 -0.000019059 4 1 -0.000009483 0.000026363 -0.000004922 5 1 0.000063980 0.000023102 0.000085007 6 6 -0.000025121 0.000305756 0.000099900 7 1 0.000060898 -0.000065499 -0.000027624 8 1 0.000000400 0.000022707 -0.000032667 9 6 -0.000007481 -0.000009913 -0.000040576 10 1 -0.000004008 0.000039311 -0.000086181 11 6 -0.000053566 0.000072998 -0.000079315 12 1 -0.000039199 0.000000331 -0.000036359 13 1 0.000017572 0.000012074 0.000001865 14 6 -0.000047229 -0.000005004 0.000077588 15 1 -0.000017987 -0.000000014 0.000015834 16 1 -0.000012099 -0.000090526 -0.000024830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327972 RMS 0.000081402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218880 RMS 0.000040334 Search for a saddle point. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17034 0.00346 0.00448 0.00788 0.01315 Eigenvalues --- 0.01970 0.02184 0.02638 0.02946 0.03201 Eigenvalues --- 0.03292 0.03715 0.04487 0.04713 0.04814 Eigenvalues --- 0.05253 0.05390 0.06404 0.06792 0.06985 Eigenvalues --- 0.07961 0.08463 0.09066 0.09555 0.10454 Eigenvalues --- 0.11967 0.12826 0.15481 0.19370 0.21636 Eigenvalues --- 0.22347 0.23477 0.26068 0.26287 0.26476 Eigenvalues --- 0.26546 0.27293 0.27814 0.43043 0.51689 Eigenvalues --- 0.57658 0.69787 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D23 1 0.29423 -0.23341 -0.23216 0.22501 0.19978 D17 A15 R14 R15 D41 1 0.19651 0.18298 0.17667 -0.17296 -0.16914 RFO step: Lambda0=1.208228321D-07 Lambda=-1.15480440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113265 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00000 0.00000 -0.00006 -0.00006 2.05486 R2 2.67670 -0.00016 0.00000 -0.00019 -0.00019 2.67651 R3 2.67622 0.00022 0.00000 0.00029 0.00029 2.67651 R4 5.95863 0.00009 0.00000 0.00259 0.00259 5.96122 R5 2.06518 -0.00002 0.00000 -0.00007 -0.00007 2.06511 R6 2.07041 -0.00001 0.00000 -0.00002 -0.00002 2.07039 R7 4.20375 0.00009 0.00000 0.00025 0.00025 4.20400 R8 5.38688 0.00005 0.00000 0.00188 0.00188 5.38876 R9 2.07105 -0.00006 0.00000 -0.00059 -0.00059 2.07046 R10 2.06508 0.00002 0.00000 0.00011 0.00011 2.06518 R11 4.20501 0.00001 0.00000 0.00002 0.00002 4.20502 R12 5.39589 -0.00001 0.00000 -0.00051 -0.00051 5.39538 R13 2.05472 0.00002 0.00000 0.00015 0.00015 2.05487 R14 2.67636 -0.00005 0.00000 0.00026 0.00026 2.67662 R15 2.67688 -0.00003 0.00000 0.00006 0.00006 2.67694 R16 2.06497 0.00000 0.00000 -0.00003 -0.00003 2.06494 R17 2.07066 -0.00001 0.00000 0.00004 0.00004 2.07069 R18 2.07075 0.00002 0.00000 -0.00002 -0.00002 2.07073 R19 2.06529 -0.00004 0.00000 -0.00017 -0.00017 2.06512 A1 2.07046 0.00000 0.00000 0.00023 0.00023 2.07070 A2 2.07043 0.00001 0.00000 0.00007 0.00007 2.07049 A3 1.56156 0.00000 0.00000 0.00088 0.00088 1.56244 A4 2.08673 -0.00002 0.00000 -0.00002 -0.00002 2.08671 A5 1.41949 0.00002 0.00000 0.00039 0.00039 1.41988 A6 1.42147 -0.00002 0.00000 -0.00048 -0.00048 1.42099 A7 2.03795 0.00001 0.00000 0.00000 0.00000 2.03795 A8 2.04051 -0.00002 0.00000 -0.00043 -0.00043 2.04008 A9 1.92924 0.00002 0.00000 0.00023 0.00023 1.92946 A10 0.92173 0.00002 0.00000 -0.00042 -0.00042 0.92131 A11 0.88686 0.00001 0.00000 -0.00084 -0.00084 0.88602 A12 2.03981 -0.00004 0.00000 -0.00029 -0.00029 2.03952 A13 2.03818 0.00004 0.00000 0.00012 0.00012 2.03830 A14 1.92895 0.00000 0.00000 0.00024 0.00024 1.92918 A15 0.92050 -0.00003 0.00000 0.00006 0.00006 0.92056 A16 0.88340 -0.00005 0.00000 -0.00004 -0.00004 0.88336 A17 2.06974 0.00003 0.00000 0.00050 0.00050 2.07023 A18 2.07022 0.00002 0.00000 0.00035 0.00035 2.07057 A19 2.08738 -0.00005 0.00000 -0.00063 -0.00063 2.08674 A20 0.91482 0.00000 0.00000 -0.00092 -0.00092 0.91391 A21 2.10054 -0.00001 0.00000 -0.00051 -0.00051 2.10003 A22 1.20291 0.00001 0.00000 0.00012 0.00012 1.20304 A23 2.03856 0.00002 0.00000 0.00005 0.00005 2.03860 A24 2.03989 -0.00002 0.00000 -0.00062 -0.00062 2.03927 A25 1.92944 0.00000 0.00000 -0.00030 -0.00030 1.92913 A26 2.09677 0.00005 0.00000 0.00104 0.00104 2.09781 A27 1.20258 0.00001 0.00000 0.00068 0.00068 1.20326 A28 2.03923 0.00001 0.00000 0.00030 0.00030 2.03953 A29 2.03863 -0.00008 0.00000 -0.00161 -0.00161 2.03702 A30 1.92859 0.00006 0.00000 0.00108 0.00108 1.92967 D1 0.25888 -0.00001 0.00000 0.00014 0.00014 0.25902 D2 2.60042 0.00001 0.00000 0.00000 0.00000 2.60042 D3 3.04397 -0.00001 0.00000 0.00101 0.00101 3.04498 D4 -0.89768 0.00001 0.00000 0.00087 0.00087 -0.89681 D5 1.73567 0.00000 0.00000 0.00133 0.00133 1.73700 D6 -2.20598 0.00002 0.00000 0.00119 0.00119 -2.20479 D7 -2.60399 0.00002 0.00000 0.00180 0.00180 -2.60219 D8 -0.26348 0.00002 0.00000 0.00198 0.00198 -0.26150 D9 0.89410 0.00002 0.00000 0.00090 0.00090 0.89500 D10 -3.04858 0.00002 0.00000 0.00108 0.00108 -3.04750 D11 2.20129 0.00004 0.00000 0.00107 0.00107 2.20236 D12 -1.74139 0.00004 0.00000 0.00125 0.00125 -1.74014 D13 -3.13848 -0.00002 0.00000 -0.00128 -0.00128 -3.13975 D14 1.06629 -0.00002 0.00000 -0.00132 -0.00132 1.06497 D15 -1.06028 0.00000 0.00000 -0.00132 -0.00132 -1.06160 D16 1.99286 -0.00001 0.00000 0.00001 0.00001 1.99287 D17 2.44718 -0.00002 0.00000 -0.00023 -0.00023 2.44694 D18 -1.90197 0.00001 0.00000 -0.00020 -0.00020 -1.90216 D19 -1.44765 0.00000 0.00000 -0.00044 -0.00044 -1.44809 D20 -1.22389 -0.00002 0.00000 -0.00245 -0.00245 -1.22634 D21 -3.13709 0.00000 0.00000 -0.00188 -0.00188 -3.13898 D22 -1.99340 0.00004 0.00000 0.00022 0.00022 -1.99318 D23 -2.44643 0.00004 0.00000 0.00017 0.00017 -2.44626 D24 1.90216 0.00002 0.00000 0.00008 0.00008 1.90224 D25 1.44912 0.00002 0.00000 0.00003 0.00003 1.44915 D26 1.23318 0.00002 0.00000 -0.00176 -0.00176 1.23142 D27 -3.13698 0.00002 0.00000 -0.00129 -0.00129 -3.13827 D28 -1.39420 0.00002 0.00000 -0.00003 -0.00003 -1.39423 D29 1.39350 0.00001 0.00000 0.00049 0.00049 1.39399 D30 2.27963 -0.00002 0.00000 0.00253 0.00253 2.28216 D31 -0.26219 -0.00001 0.00000 0.00097 0.00097 -0.26122 D32 -2.60405 -0.00002 0.00000 0.00216 0.00216 -2.60189 D33 -0.50452 -0.00003 0.00000 0.00180 0.00180 -0.50272 D34 -3.04634 -0.00001 0.00000 0.00024 0.00024 -3.04610 D35 0.89499 -0.00002 0.00000 0.00142 0.00142 0.89641 D36 -2.28592 0.00003 0.00000 0.00043 0.00043 -2.28549 D37 2.60006 -0.00001 0.00000 -0.00098 -0.00098 2.59908 D38 0.26030 -0.00001 0.00000 -0.00119 -0.00119 0.25911 D39 0.49813 0.00004 0.00000 0.00119 0.00119 0.49933 D40 -0.89908 -0.00001 0.00000 -0.00022 -0.00022 -0.89929 D41 3.04435 0.00000 0.00000 -0.00043 -0.00043 3.04392 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-5.169600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237394 -0.527584 0.211312 2 1 0 1.942574 -0.840901 -0.554819 3 6 0 0.172974 -1.397978 0.551119 4 1 0 0.255903 -2.433111 0.210753 5 1 0 -0.186509 -1.360849 1.585402 6 6 0 1.137729 0.851372 0.518868 7 1 0 0.872033 1.110629 1.549705 8 1 0 1.942310 1.496169 0.156648 9 6 0 -0.934125 0.386774 -0.968790 10 1 0 -0.800648 0.312010 -2.045366 11 6 0 -1.301878 -0.776014 -0.248457 12 1 0 -1.674779 -1.620489 -0.833131 13 1 0 -1.914001 -0.629447 0.648494 14 6 0 -0.335051 1.472686 -0.284249 15 1 0 -0.853447 1.842208 0.607636 16 1 0 0.015731 2.306505 -0.897392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087384 0.000000 3 C 1.416349 2.159842 0.000000 4 H 2.143446 2.442558 1.092807 0.000000 5 H 2.147080 3.063313 1.095604 1.798648 0.000000 6 C 1.416348 2.159715 2.447726 3.414729 2.790165 7 H 2.146748 3.063258 2.789080 3.838034 2.688864 8 H 2.143704 2.442966 3.415002 4.276229 3.838718 9 C 2.635183 3.154989 2.592515 3.280128 3.183868 10 H 3.154542 3.328093 3.257872 3.707029 4.044514 11 C 2.592491 3.259530 1.789232 2.320243 2.224661 12 H 3.281167 3.710856 2.319451 2.340423 2.851607 13 H 3.183206 4.045473 2.226115 2.855399 2.096896 14 C 2.592151 3.257832 3.032596 3.981144 3.398026 15 H 3.185059 4.045752 3.399344 4.434695 3.414733 16 H 3.279291 3.706244 3.980716 4.873359 4.433357 6 7 8 9 10 6 C 0.000000 7 H 1.095643 0.000000 8 H 1.092849 1.798539 0.000000 9 C 2.592596 3.182607 3.281957 0.000000 10 H 3.259373 4.044773 3.711458 1.087392 0.000000 11 C 3.031312 3.393921 3.981417 1.416404 2.159609 12 H 3.980979 4.429804 4.876120 2.143846 2.442983 13 H 3.394508 3.406176 4.430722 2.146735 3.063132 14 C 1.788885 2.225203 2.319767 1.416576 2.159973 15 H 2.225852 2.097614 2.852962 2.147071 3.063121 16 H 2.319932 2.855111 2.340802 2.143056 2.441788 11 12 13 14 15 11 C 0.000000 12 H 1.092720 0.000000 13 H 1.095763 1.798500 0.000000 14 C 2.447996 3.415241 2.789634 0.000000 15 H 2.790891 3.839357 2.689893 1.095783 0.000000 16 H 3.414548 4.275890 3.838417 1.092816 1.798931 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 -0.001577 -1.317495 -0.401913 2 1 0 -0.000995 -1.664192 -1.432546 3 6 0 -1.225417 -0.893090 0.170921 4 1 0 -2.139362 -1.167061 -0.361875 5 1 0 -1.347743 -1.047036 1.248736 6 6 0 1.222306 -0.896113 0.173055 7 1 0 1.341119 -1.049017 1.251451 8 1 0 2.136858 -1.174268 -0.356608 9 6 0 0.001591 1.317685 -0.401841 10 1 0 0.001005 1.663900 -1.432644 11 6 0 -1.222421 0.896138 0.172871 12 1 0 -2.136924 1.173356 -0.357101 13 1 0 -1.341565 1.049850 1.251238 14 6 0 1.225572 0.892768 0.170874 15 1 0 1.348326 1.048582 1.248554 16 1 0 2.138956 1.166524 -0.363012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5181337 4.4382959 2.6154164 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0932966352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000021 -0.000423 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103979139542 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.000061902 -0.000112425 0.000067341 2 1 -0.000012386 -0.000007237 -0.000014439 3 6 0.000054727 -0.000011167 -0.000047599 4 1 -0.000012319 -0.000005304 -0.000000034 5 1 0.000032616 -0.000002589 0.000098985 6 6 -0.000034703 0.000140976 -0.000059667 7 1 0.000012619 0.000003155 0.000096304 8 1 -0.000015955 -0.000013994 -0.000014626 9 6 -0.000020029 -0.000094653 0.000066122 10 1 0.000016265 0.000018839 0.000000537 11 6 -0.000095613 0.000103225 -0.000091367 12 1 -0.000017250 -0.000007258 -0.000054217 13 1 0.000019993 -0.000005954 0.000029734 14 6 -0.000033216 -0.000051317 -0.000114009 15 1 0.000029813 -0.000012837 -0.000006022 16 1 0.000013535 0.000058540 0.000042956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140976 RMS 0.000054579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110395 RMS 0.000024251 Search for a saddle point. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16931 -0.00253 0.00475 0.00789 0.01322 Eigenvalues --- 0.01952 0.02236 0.02621 0.02946 0.03174 Eigenvalues --- 0.03268 0.03852 0.04411 0.04805 0.04988 Eigenvalues --- 0.05310 0.05643 0.06402 0.06756 0.07085 Eigenvalues --- 0.07952 0.08476 0.09092 0.09589 0.10396 Eigenvalues --- 0.12006 0.12812 0.15471 0.19457 0.21651 Eigenvalues --- 0.22368 0.23516 0.26070 0.26319 0.26492 Eigenvalues --- 0.26569 0.27304 0.27814 0.43047 0.51684 Eigenvalues --- 0.57574 0.69838 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D23 1 0.29830 -0.23371 -0.23037 0.22607 0.19922 D17 A15 R14 R15 A10 1 0.19887 0.18201 0.17604 -0.17384 -0.16814 RFO step: Lambda0=3.828890041D-08 Lambda=-2.52683411D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.09044161 RMS(Int)= 0.00565960 Iteration 2 RMS(Cart)= 0.00623222 RMS(Int)= 0.00191346 Iteration 3 RMS(Cart)= 0.00001874 RMS(Int)= 0.00191340 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00191340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05486 0.00000 0.00000 -0.00295 -0.00295 2.05190 R2 2.67651 -0.00001 0.00000 0.01075 0.01032 2.68684 R3 2.67651 0.00011 0.00000 0.01570 0.01510 2.69161 R4 5.96122 0.00002 0.00000 0.12036 0.11958 6.08080 R5 2.06511 0.00000 0.00000 0.00237 0.00237 2.06748 R6 2.07039 0.00002 0.00000 0.00092 0.00166 2.07205 R7 4.20400 0.00006 0.00000 0.00857 0.00908 4.21308 R8 5.38876 0.00005 0.00000 0.17190 0.17061 5.55937 R9 2.07046 0.00006 0.00000 0.01313 0.01250 2.08296 R10 2.06518 -0.00002 0.00000 0.00070 0.00070 2.06589 R11 4.20502 0.00005 0.00000 0.01174 0.01238 4.21740 R12 5.39538 -0.00002 0.00000 -0.10736 -0.10849 5.28689 R13 2.05487 -0.00001 0.00000 -0.01763 -0.01754 2.03733 R14 2.67662 -0.00007 0.00000 0.00149 0.00249 2.67911 R15 2.67694 -0.00001 0.00000 -0.00391 -0.00318 2.67376 R16 2.06494 0.00001 0.00000 0.00249 0.00518 2.07012 R17 2.07069 0.00001 0.00000 0.00271 0.00271 2.07340 R18 2.07073 -0.00002 0.00000 0.00324 0.00324 2.07397 R19 2.06512 0.00003 0.00000 0.02145 0.02391 2.08903 A1 2.07070 -0.00001 0.00000 0.00028 0.00156 2.07226 A2 2.07049 0.00000 0.00000 0.01577 0.01766 2.08816 A3 1.56244 0.00000 0.00000 0.04849 0.04918 1.61162 A4 2.08671 0.00000 0.00000 -0.01228 -0.01624 2.07047 A5 1.41988 -0.00001 0.00000 0.01229 0.00868 1.42857 A6 1.42099 -0.00002 0.00000 -0.05005 -0.04968 1.37131 A7 2.03795 0.00001 0.00000 -0.00231 -0.00161 2.03634 A8 2.04008 0.00000 0.00000 -0.02303 -0.02027 2.01981 A9 1.92946 -0.00001 0.00000 0.00306 0.00070 1.93017 A10 0.92131 0.00002 0.00000 -0.01710 -0.02174 0.89957 A11 0.88602 0.00001 0.00000 -0.06857 -0.06810 0.81792 A12 2.03952 -0.00001 0.00000 -0.00516 -0.00575 2.03377 A13 2.03830 -0.00001 0.00000 -0.02143 -0.01978 2.01852 A14 1.92918 0.00001 0.00000 0.01825 0.01761 1.94679 A15 0.92056 -0.00002 0.00000 -0.00550 -0.00863 0.91192 A16 0.88336 -0.00001 0.00000 0.04885 0.04916 0.93253 A17 2.07023 0.00000 0.00000 0.00995 0.01048 2.08071 A18 2.07057 -0.00002 0.00000 -0.01512 -0.01497 2.05560 A19 2.08674 0.00002 0.00000 0.01976 0.01774 2.10448 A20 0.91391 0.00001 0.00000 -0.04567 -0.04967 0.86424 A21 2.10003 0.00000 0.00000 -0.06165 -0.06587 2.03416 A22 1.20304 -0.00001 0.00000 -0.01142 -0.00961 1.19343 A23 2.03860 -0.00001 0.00000 -0.03225 -0.03044 2.00816 A24 2.03927 0.00002 0.00000 0.01003 0.00987 2.04914 A25 1.92913 0.00001 0.00000 -0.00331 -0.00394 1.92519 A26 2.09781 0.00002 0.00000 0.04736 0.04462 2.14243 A27 1.20326 -0.00003 0.00000 -0.02296 -0.02296 1.18030 A28 2.03953 -0.00001 0.00000 -0.01143 -0.01035 2.02918 A29 2.03702 0.00007 0.00000 0.06246 0.06254 2.09956 A30 1.92967 -0.00004 0.00000 -0.03010 -0.03085 1.89882 D1 0.25902 0.00001 0.00000 0.05900 0.05903 0.31805 D2 2.60042 0.00002 0.00000 0.03374 0.03474 2.63516 D3 3.04498 -0.00002 0.00000 0.07393 0.07193 3.11691 D4 -0.89681 -0.00001 0.00000 0.04867 0.04765 -0.84917 D5 1.73700 0.00001 0.00000 0.12199 0.12036 1.85736 D6 -2.20479 0.00002 0.00000 0.09673 0.09607 -2.10872 D7 -2.60219 0.00000 0.00000 0.09212 0.09187 -2.51031 D8 -0.26150 0.00000 0.00000 0.09024 0.09040 -0.17110 D9 0.89500 0.00003 0.00000 0.08034 0.08219 0.97720 D10 -3.04750 0.00003 0.00000 0.07846 0.08072 -2.96678 D11 2.20236 0.00001 0.00000 0.06734 0.06691 2.26927 D12 -1.74014 0.00000 0.00000 0.06546 0.06544 -1.67470 D13 -3.13975 -0.00001 0.00000 -0.10004 -0.09961 3.04383 D14 1.06497 0.00000 0.00000 -0.09050 -0.09279 0.97219 D15 -1.06160 -0.00001 0.00000 -0.08794 -0.08710 -1.14870 D16 1.99287 -0.00001 0.00000 0.00799 0.00714 2.00001 D17 2.44694 -0.00002 0.00000 -0.02143 -0.02781 2.41913 D18 -1.90216 0.00001 0.00000 -0.01718 -0.01599 -1.91815 D19 -1.44809 0.00000 0.00000 -0.04661 -0.05093 -1.49902 D20 -1.22634 0.00001 0.00000 -0.16932 -0.16672 -1.39307 D21 -3.13898 -0.00001 0.00000 -0.18798 -0.18830 2.95590 D22 -1.99318 0.00001 0.00000 -0.01589 -0.01628 -2.00946 D23 -2.44626 -0.00002 0.00000 -0.04956 -0.04402 -2.49028 D24 1.90224 0.00002 0.00000 0.00239 0.00085 1.90309 D25 1.44915 -0.00001 0.00000 -0.03128 -0.02689 1.42227 D26 1.23142 0.00003 0.00000 -0.10070 -0.10278 1.12864 D27 -3.13827 0.00000 0.00000 -0.13468 -0.13639 3.00852 D28 -1.39423 -0.00001 0.00000 -0.01789 -0.01634 -1.41057 D29 1.39399 0.00000 0.00000 0.03078 0.03035 1.42434 D30 2.28216 -0.00001 0.00000 0.17918 0.17817 2.46033 D31 -0.26122 0.00001 0.00000 0.11284 0.11312 -0.14810 D32 -2.60189 -0.00002 0.00000 0.14480 0.14345 -2.45844 D33 -0.50272 -0.00002 0.00000 0.13726 0.13692 -0.36580 D34 -3.04610 0.00001 0.00000 0.07093 0.07187 -2.97423 D35 0.89641 -0.00002 0.00000 0.10288 0.10220 0.99862 D36 -2.28549 -0.00001 0.00000 -0.00351 -0.00485 -2.29034 D37 2.59908 0.00002 0.00000 0.01089 0.01137 2.61045 D38 0.25911 0.00001 0.00000 -0.00074 -0.00101 0.25810 D39 0.49933 -0.00001 0.00000 0.04351 0.04089 0.54021 D40 -0.89929 0.00002 0.00000 0.05791 0.05711 -0.84218 D41 3.04392 0.00002 0.00000 0.04628 0.04472 3.08865 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.296211 0.001800 NO RMS Displacement 0.091556 0.001200 NO Predicted change in Energy=-5.422577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236903 -0.546490 0.216907 2 1 0 1.936059 -0.921776 -0.524273 3 6 0 0.140262 -1.366784 0.599069 4 1 0 0.220381 -2.433054 0.367501 5 1 0 -0.229951 -1.220824 1.620788 6 6 0 1.163315 0.853092 0.470859 7 1 0 0.979377 1.154971 1.514892 8 1 0 1.947333 1.459616 0.009801 9 6 0 -0.936537 0.396716 -0.965757 10 1 0 -0.850817 0.402285 -2.040439 11 6 0 -1.275965 -0.810751 -0.304885 12 1 0 -1.571086 -1.633785 -0.964853 13 1 0 -1.960952 -0.743519 0.549580 14 6 0 -0.348071 1.467169 -0.251781 15 1 0 -0.834642 1.747664 0.691123 16 1 0 -0.039397 2.387450 -0.780804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085820 0.000000 3 C 1.421812 2.164443 0.000000 4 H 2.148282 2.454133 1.094063 0.000000 5 H 2.139455 3.063056 1.096482 1.800841 0.000000 6 C 1.424338 2.176598 2.447636 3.420316 2.750392 7 H 2.155471 3.063709 2.811066 3.842720 2.667974 8 H 2.138239 2.440571 3.406065 4.273545 3.810591 9 C 2.648051 3.191416 2.591931 3.335211 3.131439 10 H 3.217819 3.437815 3.328490 3.871019 4.052720 11 C 2.580040 3.221421 1.769747 2.307167 2.229467 12 H 3.234744 3.605708 2.333636 2.371361 2.941890 13 H 3.221144 4.046187 2.192261 2.765121 2.090854 14 C 2.605117 3.316407 2.998950 3.989785 3.278074 15 H 3.127191 4.034833 3.264766 4.323910 3.168887 16 H 3.351473 3.862539 4.003823 4.962191 4.338617 6 7 8 9 10 6 C 0.000000 7 H 1.102257 0.000000 8 H 1.093220 1.815227 0.000000 9 C 2.584864 3.224794 3.224621 0.000000 10 H 3.250626 4.068971 3.626441 1.078110 0.000000 11 C 3.052907 3.501745 3.955154 1.417723 2.159711 12 H 3.965195 4.520083 4.785222 2.127342 2.412728 13 H 3.509474 3.630651 4.518834 2.155414 3.041952 14 C 1.784260 2.231753 2.310274 1.414893 2.141501 15 H 2.200138 2.078592 2.878639 2.140256 3.044953 16 H 2.316771 2.797700 2.330886 2.191368 2.487160 11 12 13 14 15 11 C 0.000000 12 H 1.095463 0.000000 13 H 1.097196 1.799465 0.000000 14 C 2.460228 3.408834 2.851439 0.000000 15 H 2.780698 3.836509 2.737627 1.097496 0.000000 16 H 3.461804 4.307003 3.907079 1.105470 1.791176 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 0.039598 -1.322502 -0.408293 2 1 0 -0.002629 -1.691334 -1.428678 3 6 0 -1.170162 -0.929618 0.227060 4 1 0 -2.099976 -1.297779 -0.216647 5 1 0 -1.192862 -1.040733 1.317660 6 6 0 1.273405 -0.841891 0.116560 7 1 0 1.471535 -1.053050 1.180104 8 1 0 2.155652 -1.029647 -0.501111 9 6 0 -0.045378 1.324077 -0.384357 10 1 0 -0.008024 1.746070 -1.375744 11 6 0 -1.278989 0.833074 0.112692 12 1 0 -2.151777 1.054652 -0.511153 13 1 0 -1.508500 1.020810 1.169063 14 6 0 1.176949 0.937091 0.214043 15 1 0 1.225552 1.006955 1.308234 16 1 0 2.138486 1.282668 -0.207961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293741 4.4277137 2.6109395 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0407073265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.002464 -0.000225 -0.021570 Ang= -2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105208026470 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.003259995 0.005169917 0.002560153 2 1 -0.000430706 0.001229157 -0.000225124 3 6 0.002052037 0.000249081 -0.002219518 4 1 -0.000417018 0.000488893 -0.000159191 5 1 -0.000487265 -0.000657953 0.000241485 6 6 0.003417872 -0.007247204 -0.001007636 7 1 0.000184636 -0.000444703 -0.004108221 8 1 0.000635255 0.000570496 0.001762930 9 6 0.000758450 0.009192561 0.000010020 10 1 0.001349051 -0.001934682 -0.005009266 11 6 0.000786693 -0.002190643 0.003129787 12 1 0.000344794 -0.000743109 0.001379374 13 1 -0.000537762 0.000879854 -0.000814703 14 6 0.000305822 0.003594803 0.005184852 15 1 -0.001642347 0.000379029 -0.000055645 16 1 -0.003059517 -0.008535497 -0.000669297 ------------------------------------------------------------------- Cartesian Forces: Max 0.009192561 RMS 0.002896992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007218673 RMS 0.001700508 Search for a saddle point. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16899 -0.00104 0.00521 0.00595 0.01288 Eigenvalues --- 0.01949 0.02228 0.02532 0.02934 0.03186 Eigenvalues --- 0.03260 0.03868 0.04330 0.04783 0.05095 Eigenvalues --- 0.05297 0.05804 0.06426 0.06645 0.07307 Eigenvalues --- 0.07944 0.08411 0.09003 0.09584 0.10339 Eigenvalues --- 0.12013 0.12715 0.15415 0.19454 0.21635 Eigenvalues --- 0.22393 0.23447 0.26070 0.26327 0.26474 Eigenvalues --- 0.26588 0.27289 0.27812 0.42905 0.51715 Eigenvalues --- 0.57495 0.69800 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D23 1 0.29654 -0.23356 -0.22771 0.22692 0.20440 D17 A15 R14 A10 R15 1 0.19249 0.17975 0.17534 -0.17424 -0.17391 RFO step: Lambda0=5.425537254D-05 Lambda=-2.65697301D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.08311816 RMS(Int)= 0.00560577 Iteration 2 RMS(Cart)= 0.00576127 RMS(Int)= 0.00184318 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00184314 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00184314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 -0.00055 0.00000 0.00153 0.00153 2.05343 R2 2.68684 -0.00119 0.00000 -0.02290 -0.02308 2.66376 R3 2.69161 -0.00719 0.00000 -0.02950 -0.02991 2.66170 R4 6.08080 0.00094 0.00000 -0.08830 -0.08860 5.99220 R5 2.06748 -0.00047 0.00000 -0.01329 -0.01329 2.05419 R6 2.07205 0.00219 0.00000 0.01181 0.01327 2.08532 R7 4.21308 -0.00045 0.00000 0.01679 0.01574 4.22882 R8 5.55937 -0.00150 0.00000 0.08137 0.08040 5.63976 R9 2.08296 -0.00186 0.00000 -0.02748 -0.02847 2.05449 R10 2.06589 0.00003 0.00000 -0.01123 -0.01123 2.05466 R11 4.21740 -0.00141 0.00000 -0.05815 -0.05658 4.16083 R12 5.28689 0.00055 0.00000 -0.08131 -0.08204 5.20485 R13 2.03733 0.00419 0.00000 0.03020 0.02989 2.06722 R14 2.67911 0.00246 0.00000 -0.00714 -0.00679 2.67231 R15 2.67376 -0.00345 0.00000 -0.00330 -0.00237 2.67139 R16 2.07012 0.00059 0.00000 0.00883 0.01128 2.08141 R17 2.07340 -0.00024 0.00000 -0.00834 -0.00834 2.06506 R18 2.07397 0.00078 0.00000 -0.01099 -0.01099 2.06298 R19 2.08903 -0.00722 0.00000 -0.05471 -0.05393 2.03510 A1 2.07226 0.00025 0.00000 0.01263 0.01522 2.08748 A2 2.08816 -0.00085 0.00000 -0.01077 -0.00986 2.07829 A3 1.61162 -0.00075 0.00000 -0.07328 -0.07326 1.53836 A4 2.07047 0.00073 0.00000 0.00062 -0.00353 2.06694 A5 1.42857 0.00064 0.00000 0.05844 0.05701 1.48557 A6 1.37131 0.00054 0.00000 0.02010 0.01991 1.39121 A7 2.03634 0.00040 0.00000 0.05215 0.05216 2.08850 A8 2.01981 -0.00097 0.00000 -0.00086 -0.00213 2.01768 A9 1.93017 0.00033 0.00000 0.02895 0.02535 1.95551 A10 0.89957 -0.00022 0.00000 0.03103 0.02698 0.92655 A11 0.81792 -0.00024 0.00000 -0.03054 -0.02980 0.78812 A12 2.03377 0.00003 0.00000 0.00297 0.00164 2.03541 A13 2.01852 0.00156 0.00000 0.05625 0.05622 2.07474 A14 1.94679 -0.00139 0.00000 0.00746 0.00534 1.95213 A15 0.91192 0.00149 0.00000 0.05286 0.05175 0.96367 A16 0.93253 -0.00035 0.00000 0.03149 0.03118 0.96371 A17 2.08071 0.00032 0.00000 -0.00151 -0.00260 2.07811 A18 2.05560 0.00112 0.00000 0.01914 0.02088 2.07647 A19 2.10448 -0.00167 0.00000 -0.01978 -0.02081 2.08367 A20 0.86424 -0.00002 0.00000 0.02319 0.01876 0.88299 A21 2.03416 -0.00003 0.00000 -0.10227 -0.10523 1.92893 A22 1.19343 0.00133 0.00000 -0.01411 -0.01126 1.18217 A23 2.00816 0.00087 0.00000 0.02911 0.03023 2.03839 A24 2.04914 -0.00094 0.00000 0.02468 0.02386 2.07300 A25 1.92519 -0.00019 0.00000 0.01794 0.01494 1.94013 A26 2.14243 -0.00008 0.00000 0.03882 0.03512 2.17755 A27 1.18030 0.00214 0.00000 0.02636 0.02455 1.20485 A28 2.02918 0.00093 0.00000 0.03332 0.03356 2.06275 A29 2.09956 -0.00594 0.00000 -0.10121 -0.10118 1.99839 A30 1.89882 0.00324 0.00000 0.07711 0.07775 1.97657 D1 0.31805 0.00002 0.00000 0.09484 0.09398 0.41202 D2 2.63516 -0.00010 0.00000 0.19817 0.19853 2.83369 D3 3.11691 0.00027 0.00000 0.10056 0.09786 -3.06842 D4 -0.84917 0.00014 0.00000 0.20390 0.20241 -0.64676 D5 1.85736 -0.00053 0.00000 0.04073 0.03939 1.89675 D6 -2.10872 -0.00065 0.00000 0.14407 0.14394 -1.96478 D7 -2.51031 -0.00017 0.00000 -0.07558 -0.07697 -2.58728 D8 -0.17110 -0.00054 0.00000 0.00496 0.00535 -0.16575 D9 0.97720 -0.00064 0.00000 -0.08607 -0.08585 0.89135 D10 -2.96678 -0.00101 0.00000 -0.00552 -0.00353 -2.97031 D11 2.26927 0.00019 0.00000 -0.00377 -0.00505 2.26422 D12 -1.67470 -0.00018 0.00000 0.07677 0.07727 -1.59744 D13 3.04383 0.00098 0.00000 -0.07178 -0.07315 2.97068 D14 0.97219 0.00064 0.00000 -0.09302 -0.09455 0.87763 D15 -1.14870 0.00023 0.00000 -0.06882 -0.06931 -1.21802 D16 2.00001 -0.00007 0.00000 -0.05815 -0.05848 1.94153 D17 2.41913 0.00058 0.00000 -0.09574 -0.10199 2.31714 D18 -1.91815 -0.00011 0.00000 0.05079 0.05174 -1.86640 D19 -1.49902 0.00054 0.00000 0.01320 0.00823 -1.49079 D20 -1.39307 0.00024 0.00000 -0.14056 -0.13600 -1.52907 D21 2.95590 0.00080 0.00000 -0.18727 -0.18643 2.76947 D22 -2.00946 0.00003 0.00000 0.08346 0.08562 -1.92384 D23 -2.49028 0.00269 0.00000 0.10422 0.10531 -2.38498 D24 1.90309 -0.00088 0.00000 -0.01556 -0.01386 1.88923 D25 1.42227 0.00177 0.00000 0.00520 0.00583 1.42810 D26 1.12864 -0.00156 0.00000 -0.09744 -0.10050 1.02813 D27 3.00852 0.00075 0.00000 -0.05158 -0.05227 2.95625 D28 -1.41057 0.00066 0.00000 0.00159 0.00278 -1.40778 D29 1.42434 -0.00042 0.00000 -0.00945 -0.00980 1.41455 D30 2.46033 -0.00124 0.00000 0.05217 0.05188 2.51221 D31 -0.14810 -0.00039 0.00000 0.09020 0.09089 -0.05721 D32 -2.45844 -0.00003 0.00000 0.00174 -0.00068 -2.45911 D33 -0.36580 -0.00064 0.00000 0.05645 0.05701 -0.30879 D34 -2.97423 0.00020 0.00000 0.09448 0.09602 -2.87821 D35 0.99862 0.00056 0.00000 0.00601 0.00446 1.00308 D36 -2.29034 0.00246 0.00000 0.13908 0.13834 -2.15199 D37 2.61045 -0.00070 0.00000 0.07276 0.07248 2.68293 D38 0.25810 0.00007 0.00000 0.02525 0.02636 0.28445 D39 0.54021 0.00174 0.00000 0.13136 0.12909 0.66931 D40 -0.84218 -0.00142 0.00000 0.06504 0.06323 -0.77896 D41 3.08865 -0.00065 0.00000 0.01753 0.01711 3.10575 Item Value Threshold Converged? Maximum Force 0.007219 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.365327 0.001800 NO RMS Displacement 0.084856 0.001200 NO Predicted change in Energy=-1.702367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221993 -0.549421 0.182456 2 1 0 1.854311 -0.935956 -0.612234 3 6 0 0.137070 -1.320551 0.646427 4 1 0 0.148804 -2.399536 0.514944 5 1 0 -0.270580 -1.027501 1.629110 6 6 0 1.222147 0.834302 0.445530 7 1 0 1.053584 1.134109 1.476880 8 1 0 1.964711 1.461324 -0.041926 9 6 0 -0.924639 0.411630 -0.964552 10 1 0 -0.795043 0.451776 -2.050033 11 6 0 -1.275131 -0.817519 -0.359486 12 1 0 -1.454825 -1.669501 -1.034017 13 1 0 -1.989137 -0.811877 0.467763 14 6 0 -0.374067 1.443529 -0.170560 15 1 0 -0.838887 1.655629 0.794181 16 1 0 -0.104100 2.331542 -0.716753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086631 0.000000 3 C 1.409599 2.163576 0.000000 4 H 2.164534 2.514229 1.087030 0.000000 5 H 2.132872 3.089849 1.103505 1.816516 0.000000 6 C 1.408509 2.156921 2.420980 3.408019 2.663721 7 H 2.130298 3.048069 2.748637 3.772345 2.539516 8 H 2.155243 2.466655 3.398960 4.302773 3.739403 9 C 2.616730 3.108485 2.592861 3.353183 3.037429 10 H 3.170936 3.318455 3.358701 3.949675 3.999927 11 C 2.569281 3.141865 1.805329 2.301085 2.237796 12 H 3.146386 3.415607 2.340895 2.346030 2.984435 13 H 3.234446 3.994231 2.193496 2.663396 2.085344 14 C 2.577572 3.289786 2.927263 3.938586 3.058678 15 H 3.079559 3.993448 3.135596 4.183045 2.866926 16 H 3.296521 3.810885 3.905663 4.895318 4.100483 6 7 8 9 10 6 C 0.000000 7 H 1.087189 0.000000 8 H 1.087277 1.801109 0.000000 9 C 2.603012 3.224272 3.209586 0.000000 10 H 3.231596 4.040063 3.559202 1.093927 0.000000 11 C 3.100477 3.550212 3.973732 1.414127 2.167843 12 H 3.952755 4.522936 4.741259 2.148727 2.442830 13 H 3.608704 3.750111 4.589133 2.163712 3.059735 14 C 1.816210 2.201814 2.342380 1.413637 2.166383 15 H 2.245884 2.078343 2.932063 2.155928 3.088808 16 H 2.313344 2.754289 2.343641 2.102558 2.405942 11 12 13 14 15 11 C 0.000000 12 H 1.101434 0.000000 13 H 1.092784 1.810069 0.000000 14 C 2.441301 3.406546 2.846536 0.000000 15 H 2.763641 3.844239 2.741935 1.091681 0.000000 16 H 3.378689 4.234792 3.851951 1.076929 1.810992 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 0.304432 -1.257471 -0.432944 2 1 0 0.285350 -1.564652 -1.475077 3 6 0 -0.904753 -1.149381 0.283406 4 1 0 -1.775043 -1.713642 -0.041924 5 1 0 -0.808164 -1.134257 1.382571 6 6 0 1.439374 -0.586130 0.062139 7 1 0 1.687633 -0.754416 1.107140 8 1 0 2.328629 -0.528535 -0.560821 9 6 0 -0.313949 1.284721 -0.386686 10 1 0 -0.318827 1.697470 -1.399746 11 6 0 -1.441257 0.560567 0.065569 12 1 0 -2.299713 0.498247 -0.621690 13 1 0 -1.771817 0.693157 1.098684 14 6 0 0.919972 1.139554 0.287654 15 1 0 0.916147 1.156159 1.379202 16 1 0 1.732893 1.699314 -0.143165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6009176 4.3911601 2.6547505 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4207221169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994282 -0.002283 -0.000825 -0.106761 Ang= -12.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106998619742 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0051 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 0.008228697 -0.003800386 -0.000002422 2 1 0.000327430 -0.001045755 0.000257750 3 6 -0.006127473 -0.000395952 0.000947127 4 1 0.001749885 -0.000913952 -0.000020802 5 1 0.002144760 -0.004108927 -0.001041020 6 6 -0.005026478 0.002011866 -0.001122217 7 1 0.001712643 0.002745436 0.004370070 8 1 0.001872106 -0.000618416 -0.000363314 9 6 -0.004891253 0.001626266 -0.000681019 10 1 0.001013260 -0.000777797 0.003851972 11 6 0.003127489 -0.006558312 0.000379615 12 1 -0.001339612 0.004248528 0.002075610 13 1 -0.001755272 0.001226127 -0.000960720 14 6 -0.002747960 -0.003778410 -0.007087732 15 1 -0.000621932 0.000476646 -0.000324198 16 1 0.002333712 0.009663037 -0.000278701 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663037 RMS 0.003260962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007172641 RMS 0.002056973 Search for a saddle point. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17049 0.00054 0.00478 0.00771 0.01303 Eigenvalues --- 0.02043 0.02233 0.02563 0.02948 0.03251 Eigenvalues --- 0.03360 0.03900 0.04383 0.04801 0.05135 Eigenvalues --- 0.05441 0.06214 0.06547 0.06883 0.07648 Eigenvalues --- 0.08180 0.08513 0.09060 0.09675 0.10771 Eigenvalues --- 0.12086 0.13081 0.15516 0.19817 0.21648 Eigenvalues --- 0.22619 0.23433 0.26071 0.26332 0.26475 Eigenvalues --- 0.26594 0.27293 0.27851 0.43148 0.51693 Eigenvalues --- 0.57478 0.70127 Eigenvectors required to have negative eigenvalues: R11 R3 R2 R7 D23 1 0.29690 -0.23256 0.22800 -0.22575 0.20276 D17 A15 A10 D11 R15 1 0.18661 0.18317 -0.18089 -0.17632 -0.17590 RFO step: Lambda0=2.134639450D-05 Lambda=-4.29133045D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07877855 RMS(Int)= 0.00490489 Iteration 2 RMS(Cart)= 0.00496490 RMS(Int)= 0.00159082 Iteration 3 RMS(Cart)= 0.00000938 RMS(Int)= 0.00159080 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05343 0.00037 0.00000 0.00070 0.00070 2.05413 R2 2.66376 0.00480 0.00000 0.00983 0.00965 2.67340 R3 2.66170 0.00647 0.00000 0.01753 0.01688 2.67858 R4 5.99220 0.00106 0.00000 0.00610 0.00566 5.99786 R5 2.05419 0.00093 0.00000 0.00755 0.00755 2.06174 R6 2.08532 -0.00131 0.00000 -0.01372 -0.01256 2.07276 R7 4.22882 0.00132 0.00000 -0.01562 -0.01584 4.21298 R8 5.63976 -0.00102 0.00000 -0.11486 -0.11573 5.52404 R9 2.05449 0.00223 0.00000 0.01456 0.01360 2.06809 R10 2.05466 0.00108 0.00000 0.00840 0.00840 2.06306 R11 4.16083 0.00350 0.00000 0.02842 0.02830 4.18913 R12 5.20485 0.00128 0.00000 0.07049 0.07090 5.27575 R13 2.06722 -0.00340 0.00000 -0.01157 -0.01162 2.05560 R14 2.67231 0.00295 0.00000 0.00434 0.00497 2.67729 R15 2.67139 0.00083 0.00000 0.00142 0.00216 2.67354 R16 2.08141 -0.00297 0.00000 -0.01639 -0.01415 2.06726 R17 2.06506 0.00043 0.00000 0.00470 0.00470 2.06976 R18 2.06298 0.00007 0.00000 0.00664 0.00664 2.06962 R19 2.03510 0.00717 0.00000 0.02492 0.02508 2.06018 A1 2.08748 -0.00137 0.00000 -0.01365 -0.01198 2.07550 A2 2.07829 -0.00026 0.00000 -0.00640 -0.00569 2.07260 A3 1.53836 0.00134 0.00000 0.02268 0.02294 1.56130 A4 2.06694 0.00126 0.00000 0.01715 0.01411 2.08104 A5 1.48557 -0.00072 0.00000 -0.02813 -0.03080 1.45477 A6 1.39121 -0.00159 0.00000 -0.00190 -0.00099 1.39022 A7 2.08850 -0.00094 0.00000 -0.03326 -0.03294 2.05556 A8 2.01768 0.00101 0.00000 0.00862 0.01056 2.02825 A9 1.95551 -0.00062 0.00000 -0.01414 -0.01673 1.93879 A10 0.92655 0.00105 0.00000 0.00212 -0.00198 0.92457 A11 0.78812 0.00149 0.00000 0.04611 0.04651 0.83464 A12 2.03541 0.00252 0.00000 0.01164 0.01105 2.04645 A13 2.07474 -0.00294 0.00000 -0.03420 -0.03362 2.04111 A14 1.95213 0.00021 0.00000 -0.01727 -0.01847 1.93366 A15 0.96367 0.00110 0.00000 -0.02675 -0.02776 0.93591 A16 0.96371 0.00309 0.00000 -0.02594 -0.02594 0.93777 A17 2.07811 -0.00118 0.00000 0.00243 0.00171 2.07982 A18 2.07647 -0.00255 0.00000 -0.01192 -0.01010 2.06637 A19 2.08367 0.00356 0.00000 0.00483 0.00332 2.08699 A20 0.88299 0.00183 0.00000 0.01774 0.01448 0.89747 A21 1.92893 0.00138 0.00000 0.09696 0.09393 2.02285 A22 1.18217 0.00188 0.00000 0.01657 0.01970 1.20187 A23 2.03839 -0.00128 0.00000 -0.01049 -0.00894 2.02945 A24 2.07300 -0.00054 0.00000 -0.02198 -0.02293 2.05007 A25 1.94013 -0.00026 0.00000 -0.01312 -0.01425 1.92589 A26 2.17755 -0.00075 0.00000 -0.02433 -0.02593 2.15162 A27 1.20485 -0.00002 0.00000 0.00259 0.00144 1.20629 A28 2.06275 -0.00122 0.00000 -0.02077 -0.02047 2.04228 A29 1.99839 0.00651 0.00000 0.04072 0.04141 2.03980 A30 1.97657 -0.00388 0.00000 -0.04082 -0.04139 1.93518 D1 0.41202 -0.00055 0.00000 -0.06943 -0.06966 0.34236 D2 2.83369 -0.00153 0.00000 -0.12841 -0.12753 2.70616 D3 -3.06842 -0.00177 0.00000 -0.08003 -0.08211 3.13265 D4 -0.64676 -0.00275 0.00000 -0.13902 -0.13998 -0.78674 D5 1.89675 0.00078 0.00000 -0.05758 -0.05896 1.83778 D6 -1.96478 -0.00020 0.00000 -0.11656 -0.11683 -2.08161 D7 -2.58728 -0.00082 0.00000 0.02592 0.02567 -2.56161 D8 -0.16575 -0.00097 0.00000 -0.03623 -0.03589 -0.20164 D9 0.89135 0.00061 0.00000 0.03793 0.03935 0.93070 D10 -2.97031 0.00046 0.00000 -0.02422 -0.02221 -2.99252 D11 2.26422 -0.00153 0.00000 -0.00126 -0.00204 2.26218 D12 -1.59744 -0.00168 0.00000 -0.06341 -0.06360 -1.66104 D13 2.97068 0.00026 0.00000 0.07795 0.07686 3.04754 D14 0.87763 0.00173 0.00000 0.09193 0.08937 0.96700 D15 -1.21802 -0.00008 0.00000 0.06647 0.06608 -1.15194 D16 1.94153 -0.00043 0.00000 0.02836 0.02785 1.96938 D17 2.31714 -0.00117 0.00000 0.07557 0.06986 2.38700 D18 -1.86640 -0.00153 0.00000 -0.03491 -0.03385 -1.90026 D19 -1.49079 -0.00228 0.00000 0.01229 0.00815 -1.48264 D20 -1.52907 0.00153 0.00000 0.13493 0.13810 -1.39097 D21 2.76947 0.00209 0.00000 0.18283 0.18169 2.95116 D22 -1.92384 -0.00087 0.00000 -0.05829 -0.05632 -1.98016 D23 -2.38498 -0.00253 0.00000 -0.06314 -0.06150 -2.44648 D24 1.88923 0.00062 0.00000 0.00750 0.00869 1.89792 D25 1.42810 -0.00104 0.00000 0.00265 0.00350 1.43160 D26 1.02813 -0.00067 0.00000 0.07400 0.07229 1.10043 D27 2.95625 -0.00206 0.00000 0.05373 0.05241 3.00866 D28 -1.40778 0.00094 0.00000 0.00705 0.00904 -1.39874 D29 1.41455 0.00101 0.00000 -0.00812 -0.00730 1.40724 D30 2.51221 -0.00227 0.00000 -0.10247 -0.10333 2.40888 D31 -0.05721 -0.00251 0.00000 -0.11024 -0.10981 -0.16702 D32 -2.45911 0.00044 0.00000 -0.04299 -0.04518 -2.50429 D33 -0.30879 -0.00121 0.00000 -0.08414 -0.08431 -0.39309 D34 -2.87821 -0.00146 0.00000 -0.09191 -0.09079 -2.96900 D35 1.00308 0.00150 0.00000 -0.02466 -0.02615 0.97692 D36 -2.15199 -0.00083 0.00000 -0.05998 -0.06116 -2.21315 D37 2.68293 0.00031 0.00000 -0.03913 -0.03918 2.64375 D38 0.28445 0.00001 0.00000 0.00362 0.00357 0.28802 D39 0.66931 -0.00163 0.00000 -0.07565 -0.07788 0.59142 D40 -0.77896 -0.00050 0.00000 -0.05481 -0.05590 -0.83486 D41 3.10575 -0.00079 0.00000 -0.01205 -0.01316 3.09260 Item Value Threshold Converged? Maximum Force 0.007173 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 0.330530 0.001800 NO RMS Displacement 0.077069 0.001200 NO Predicted change in Energy=-2.702410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233029 -0.544880 0.204755 2 1 0 1.909024 -0.902018 -0.567934 3 6 0 0.154139 -1.368360 0.603832 4 1 0 0.216863 -2.433765 0.377303 5 1 0 -0.233159 -1.202410 1.616529 6 6 0 1.178856 0.845747 0.473756 7 1 0 0.985692 1.149090 1.507365 8 1 0 1.957476 1.466833 0.026695 9 6 0 -0.930546 0.401291 -0.967791 10 1 0 -0.797436 0.392685 -2.047358 11 6 0 -1.286877 -0.799919 -0.306482 12 1 0 -1.566739 -1.641050 -0.947495 13 1 0 -1.973434 -0.723999 0.543517 14 6 0 -0.357939 1.462450 -0.227750 15 1 0 -0.855491 1.742330 0.706894 16 1 0 -0.057247 2.347956 -0.788107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086999 0.000000 3 C 1.414703 2.161050 0.000000 4 H 2.151802 2.470452 1.091026 0.000000 5 H 2.138962 3.074259 1.096857 1.804006 0.000000 6 C 1.417441 2.161700 2.443202 3.419055 2.737638 7 H 2.151163 3.060466 2.800966 3.834709 2.650861 8 H 2.145581 2.442823 3.409316 4.285712 3.801488 9 C 2.636506 3.149867 2.603499 3.341163 3.120403 10 H 3.173930 3.345127 3.321985 3.859612 4.035692 11 C 2.583860 3.208203 1.796753 2.323413 2.229415 12 H 3.219933 3.573677 2.332894 2.358966 2.923194 13 H 3.229279 4.042338 2.223826 2.783582 2.099712 14 C 2.597617 3.293259 2.994535 3.984593 3.243211 15 H 3.137736 4.032407 3.272059 4.324159 3.144237 16 H 3.319501 3.804869 3.974064 4.929318 4.291657 6 7 8 9 10 6 C 0.000000 7 H 1.094384 0.000000 8 H 1.091724 1.799363 0.000000 9 C 2.593295 3.218318 3.234973 0.000000 10 H 3.235276 4.048179 3.611790 1.087777 0.000000 11 C 3.065424 3.500464 3.971775 1.416760 2.166220 12 H 3.967670 4.508450 4.798757 2.139231 2.436720 13 H 3.522201 3.632339 4.529779 2.153588 3.056564 14 C 1.798381 2.216791 2.329358 1.414778 2.156044 15 H 2.235348 2.093476 2.907121 2.146762 3.067705 16 H 2.318811 2.791808 2.345078 2.141131 2.440630 11 12 13 14 15 11 C 0.000000 12 H 1.093947 0.000000 13 H 1.095272 1.797080 0.000000 14 C 2.446924 3.407483 2.825816 0.000000 15 H 2.770570 3.832771 2.712797 1.095194 0.000000 16 H 3.413659 4.268037 3.857707 1.090200 1.799723 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 0.096350 -1.311135 -0.410583 2 1 0 0.074272 -1.647512 -1.443990 3 6 0 -1.123321 -0.991437 0.230965 4 1 0 -2.043403 -1.391362 -0.197808 5 1 0 -1.130653 -1.070961 1.324910 6 6 0 1.309473 -0.798938 0.113940 7 1 0 1.514376 -0.982180 1.173239 8 1 0 2.209440 -0.946899 -0.486084 9 6 0 -0.098535 1.318121 -0.396699 10 1 0 -0.071425 1.694332 -1.416987 11 6 0 -1.311034 0.791587 0.113023 12 1 0 -2.201763 0.942293 -0.503914 13 1 0 -1.540963 0.982191 1.166789 14 6 0 1.125301 0.986173 0.230703 15 1 0 1.165774 1.076744 1.321395 16 1 0 2.034936 1.377129 -0.225643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155986 4.4302924 2.6184109 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0859371832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996348 0.003423 0.001186 0.085303 Ang= 9.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104451444027 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.000944519 0.001050913 0.000722089 2 1 0.000099135 -0.000163107 0.000155219 3 6 -0.001283726 0.001438575 -0.000192962 4 1 -0.000108020 0.000215238 -0.000603441 5 1 0.000419058 -0.001378504 0.000276356 6 6 -0.001787013 -0.000948288 -0.000991767 7 1 0.000404988 -0.000112798 0.000463603 8 1 0.000473629 -0.000192352 0.000146944 9 6 -0.000868803 0.001150123 0.000561500 10 1 0.000474787 -0.001046002 0.000401902 11 6 0.000479054 -0.001450150 -0.000422675 12 1 -0.000183895 0.000218837 0.000328368 13 1 0.000722112 0.000403547 0.000166032 14 6 -0.000158135 -0.000312504 -0.000718803 15 1 -0.000075870 0.000030232 -0.000028815 16 1 0.000448179 0.001096239 -0.000263550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787013 RMS 0.000708045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952168 RMS 0.000321283 Search for a saddle point. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16903 0.00131 0.00323 0.00747 0.01341 Eigenvalues --- 0.02028 0.02242 0.02561 0.02964 0.03237 Eigenvalues --- 0.03381 0.03922 0.04414 0.04797 0.05208 Eigenvalues --- 0.05400 0.06159 0.06497 0.06781 0.07740 Eigenvalues --- 0.08181 0.08482 0.09065 0.09654 0.10794 Eigenvalues --- 0.12230 0.12881 0.15547 0.19893 0.21700 Eigenvalues --- 0.22702 0.23499 0.26097 0.26339 0.26481 Eigenvalues --- 0.26620 0.27315 0.27833 0.43132 0.51752 Eigenvalues --- 0.57624 0.70261 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D23 1 0.29764 -0.23363 -0.22940 0.22600 0.20463 D17 A15 R14 R15 A10 1 0.19123 0.18113 0.17530 -0.17446 -0.17290 RFO step: Lambda0=4.681115151D-06 Lambda=-8.16309268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06734014 RMS(Int)= 0.00324662 Iteration 2 RMS(Cart)= 0.00354136 RMS(Int)= 0.00096550 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00096549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 0.00000 0.00000 0.00016 0.00016 2.05429 R2 2.67340 0.00034 0.00000 0.00532 0.00512 2.67852 R3 2.67858 -0.00095 0.00000 -0.00615 -0.00639 2.67218 R4 5.99786 -0.00041 0.00000 0.00664 0.00656 6.00442 R5 2.06174 -0.00009 0.00000 0.00248 0.00248 2.06422 R6 2.07276 -0.00005 0.00000 0.00317 0.00356 2.07632 R7 4.21298 -0.00015 0.00000 0.00225 0.00188 4.21487 R8 5.52404 -0.00026 0.00000 -0.08397 -0.08431 5.43973 R9 2.06809 0.00001 0.00000 0.00389 0.00364 2.07173 R10 2.06306 0.00017 0.00000 0.00330 0.00330 2.06636 R11 4.18913 0.00011 0.00000 0.01474 0.01463 4.20376 R12 5.27575 0.00030 0.00000 0.10049 0.10055 5.37630 R13 2.05560 -0.00016 0.00000 -0.00007 -0.00024 2.05536 R14 2.67729 0.00027 0.00000 0.00039 0.00062 2.67790 R15 2.67354 0.00005 0.00000 0.00582 0.00616 2.67970 R16 2.06726 -0.00020 0.00000 -0.00125 0.00000 2.06726 R17 2.06976 -0.00030 0.00000 0.00060 0.00060 2.07036 R18 2.06962 0.00002 0.00000 0.00192 0.00192 2.07154 R19 2.06018 0.00085 0.00000 0.00085 0.00139 2.06157 A1 2.07550 -0.00029 0.00000 -0.00452 -0.00324 2.07226 A2 2.07260 -0.00004 0.00000 0.00356 0.00405 2.07666 A3 1.56130 -0.00006 0.00000 0.02163 0.02195 1.58325 A4 2.08104 0.00026 0.00000 0.00124 -0.00091 2.08014 A5 1.45477 -0.00017 0.00000 -0.03748 -0.03847 1.41630 A6 1.39022 0.00008 0.00000 0.01728 0.01672 1.40694 A7 2.05556 -0.00031 0.00000 -0.01817 -0.01738 2.03818 A8 2.02825 0.00008 0.00000 0.00152 0.00163 2.02988 A9 1.93879 0.00002 0.00000 -0.00575 -0.00663 1.93216 A10 0.92457 -0.00040 0.00000 -0.01558 -0.01799 0.90658 A11 0.83464 -0.00013 0.00000 0.02208 0.02237 0.85701 A12 2.04645 0.00000 0.00000 -0.01852 -0.01832 2.02814 A13 2.04111 -0.00041 0.00000 -0.00636 -0.00624 2.03488 A14 1.93366 0.00010 0.00000 -0.00678 -0.00760 1.92606 A15 0.93591 0.00001 0.00000 -0.02307 -0.02527 0.91065 A16 0.93777 0.00020 0.00000 -0.05585 -0.05639 0.88137 A17 2.07982 -0.00042 0.00000 -0.01718 -0.01761 2.06221 A18 2.06637 0.00001 0.00000 0.01335 0.01413 2.08050 A19 2.08699 0.00035 0.00000 0.00243 0.00182 2.08881 A20 0.89747 -0.00002 0.00000 0.00093 -0.00147 0.89600 A21 2.02285 0.00030 0.00000 0.05827 0.05618 2.07904 A22 1.20187 -0.00045 0.00000 -0.01482 -0.01400 1.18787 A23 2.02945 -0.00001 0.00000 0.00517 0.00607 2.03553 A24 2.05007 -0.00017 0.00000 -0.00550 -0.00487 2.04520 A25 1.92589 0.00009 0.00000 0.00795 0.00738 1.93327 A26 2.15162 -0.00042 0.00000 -0.03549 -0.03719 2.11443 A27 1.20629 -0.00003 0.00000 0.00419 0.00427 1.21056 A28 2.04228 -0.00018 0.00000 -0.00515 -0.00488 2.03740 A29 2.03980 0.00077 0.00000 -0.01352 -0.01287 2.02693 A30 1.93518 -0.00033 0.00000 0.00159 0.00093 1.93612 D1 0.34236 -0.00028 0.00000 -0.08251 -0.08270 0.25967 D2 2.70616 -0.00054 0.00000 -0.11271 -0.11250 2.59366 D3 3.13265 -0.00049 0.00000 -0.08094 -0.08217 3.05049 D4 -0.78674 -0.00074 0.00000 -0.11113 -0.11197 -0.89871 D5 1.83778 -0.00040 0.00000 -0.07794 -0.07838 1.75940 D6 -2.08161 -0.00066 0.00000 -0.10813 -0.10819 -2.18980 D7 -2.56161 0.00000 0.00000 0.00579 0.00519 -2.55642 D8 -0.20164 -0.00033 0.00000 -0.03646 -0.03640 -0.23804 D9 0.93070 0.00025 0.00000 0.00585 0.00613 0.93683 D10 -2.99252 -0.00008 0.00000 -0.03640 -0.03546 -3.02797 D11 2.26218 0.00001 0.00000 -0.02847 -0.02898 2.23320 D12 -1.66104 -0.00032 0.00000 -0.07071 -0.07057 -1.73160 D13 3.04754 0.00024 0.00000 0.07588 0.07521 3.12275 D14 0.96700 0.00051 0.00000 0.08060 0.07904 1.04604 D15 -1.15194 0.00020 0.00000 0.07291 0.07338 -1.07856 D16 1.96938 0.00026 0.00000 0.03758 0.03728 2.00667 D17 2.38700 0.00042 0.00000 0.07307 0.06966 2.45666 D18 -1.90026 -0.00013 0.00000 0.00370 0.00429 -1.89596 D19 -1.48264 0.00003 0.00000 0.03918 0.03667 -1.44597 D20 -1.39097 0.00020 0.00000 0.11342 0.11504 -1.27594 D21 2.95116 0.00062 0.00000 0.13834 0.13908 3.09023 D22 -1.98016 -0.00036 0.00000 -0.02558 -0.02477 -2.00493 D23 -2.44648 -0.00054 0.00000 -0.02002 -0.01781 -2.46428 D24 1.89792 0.00016 0.00000 0.01361 0.01337 1.91129 D25 1.43160 -0.00001 0.00000 0.01916 0.02034 1.45194 D26 1.10043 0.00000 0.00000 0.10239 0.10083 1.20126 D27 3.00866 -0.00016 0.00000 0.10470 0.10396 3.11263 D28 -1.39874 0.00025 0.00000 -0.00085 0.00005 -1.39870 D29 1.40724 0.00012 0.00000 -0.00488 -0.00493 1.40231 D30 2.40888 0.00003 0.00000 -0.06555 -0.06568 2.34320 D31 -0.16702 -0.00050 0.00000 -0.04756 -0.04725 -0.21428 D32 -2.50429 -0.00044 0.00000 -0.06022 -0.06090 -2.56518 D33 -0.39309 0.00023 0.00000 -0.06353 -0.06305 -0.45614 D34 -2.96900 -0.00029 0.00000 -0.04554 -0.04462 -3.01362 D35 0.97692 -0.00023 0.00000 -0.05820 -0.05826 0.91866 D36 -2.21315 -0.00019 0.00000 -0.06910 -0.06883 -2.28198 D37 2.64375 0.00013 0.00000 -0.05649 -0.05595 2.58780 D38 0.28802 -0.00005 0.00000 -0.03624 -0.03624 0.25178 D39 0.59142 -0.00048 0.00000 -0.07699 -0.07765 0.51377 D40 -0.83486 -0.00016 0.00000 -0.06438 -0.06477 -0.89963 D41 3.09260 -0.00034 0.00000 -0.04413 -0.04506 3.04753 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.252152 0.001800 NO RMS Displacement 0.066949 0.001200 NO Predicted change in Energy=-4.959378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236478 -0.528263 0.213853 2 1 0 1.945080 -0.862081 -0.539936 3 6 0 0.159868 -1.381777 0.562401 4 1 0 0.235000 -2.423936 0.243870 5 1 0 -0.196346 -1.317368 1.599800 6 6 0 1.142574 0.852920 0.502079 7 1 0 0.911351 1.116024 1.540929 8 1 0 1.945226 1.488658 0.118330 9 6 0 -0.935676 0.393005 -0.966742 10 1 0 -0.822888 0.334158 -2.046927 11 6 0 -1.295301 -0.785496 -0.266787 12 1 0 -1.638225 -1.629828 -0.871957 13 1 0 -1.921125 -0.666885 0.624609 14 6 0 -0.336495 1.470532 -0.266210 15 1 0 -0.853102 1.820927 0.634912 16 1 0 -0.000208 2.311390 -0.874496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087082 0.000000 3 C 1.417413 2.161530 0.000000 4 H 2.144163 2.445019 1.092338 0.000000 5 H 2.143950 3.061284 1.098742 1.802526 0.000000 6 C 1.414058 2.161258 2.441970 3.410006 2.776301 7 H 2.137878 3.051474 2.785903 3.830291 2.674295 8 H 2.139958 2.441165 3.409413 4.271887 3.828167 9 C 2.638331 3.171145 2.586183 3.281953 3.171612 10 H 3.177402 3.371003 3.273963 3.738176 4.052001 11 C 2.589805 3.252775 1.777814 2.299364 2.230412 12 H 3.264406 3.679640 2.313450 2.320484 2.878581 13 H 3.187224 4.042501 2.201244 2.807324 2.085423 14 C 2.588414 3.274384 3.011418 3.969088 3.357681 15 H 3.172118 4.050756 3.359863 4.399516 3.348318 16 H 3.282914 3.737244 3.966078 4.871280 4.396418 6 7 8 9 10 6 C 0.000000 7 H 1.096311 0.000000 8 H 1.093470 1.797648 0.000000 9 C 2.586131 3.197293 3.267634 0.000000 10 H 3.260304 4.060986 3.699143 1.087650 0.000000 11 C 3.036247 3.428255 3.977575 1.417085 2.155388 12 H 3.973015 4.456687 4.852498 2.143458 2.429520 13 H 3.422144 3.470062 4.455485 2.151017 3.057011 14 C 1.777457 2.224533 2.313968 1.418036 2.167689 15 H 2.222027 2.105006 2.864943 2.147341 3.066538 16 H 2.308255 2.845016 2.333946 2.136308 2.441483 11 12 13 14 15 11 C 0.000000 12 H 1.093948 0.000000 13 H 1.095588 1.801944 0.000000 14 C 2.451320 3.416674 2.805915 0.000000 15 H 2.793214 3.846398 2.707395 1.096212 0.000000 16 H 3.411345 4.268056 3.848033 1.090936 1.801747 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 0.053060 -1.317055 -0.403027 2 1 0 0.050970 -1.677079 -1.428759 3 6 0 -1.177507 -0.934788 0.187428 4 1 0 -2.088692 -1.252819 -0.324237 5 1 0 -1.266378 -1.090046 1.271509 6 6 0 1.262376 -0.839835 0.153188 7 1 0 1.406595 -1.020029 1.224929 8 1 0 2.178618 -1.069274 -0.397752 9 6 0 -0.051319 1.319199 -0.395312 10 1 0 -0.061931 1.692012 -1.417017 11 6 0 -1.266517 0.840490 0.154472 12 1 0 -2.179567 1.064482 -0.404894 13 1 0 -1.422688 0.989069 1.228645 14 6 0 1.182727 0.935488 0.188403 15 1 0 1.282830 1.080846 1.270314 16 1 0 2.083328 1.261845 -0.333661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391141 4.4443589 2.6218481 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1936624081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.000138 -0.000071 0.021754 Ang= 2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104152493946 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.000089108 -0.003759935 -0.001201162 2 1 -0.000269693 0.000168649 -0.000304821 3 6 0.001529298 -0.001335915 0.000936641 4 1 0.000654626 -0.000729250 0.000535929 5 1 -0.000111635 -0.000240336 -0.001289770 6 6 0.000971674 0.003040068 0.001427557 7 1 -0.000603498 0.000896315 0.000062800 8 1 0.000116643 0.000191033 0.000022816 9 6 -0.001509825 -0.000592629 -0.000089499 10 1 0.000895136 0.000777758 0.000359454 11 6 0.000446072 0.000156922 0.001163196 12 1 -0.000554880 0.000585498 0.000147636 13 1 -0.001281532 0.000576182 -0.000495803 14 6 -0.000411328 -0.001467237 -0.000929155 15 1 0.000020458 0.000096873 -0.000225879 16 1 0.000197592 0.001636006 -0.000119941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759935 RMS 0.001039127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004251223 RMS 0.000676685 Search for a saddle point. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 42 43 44 46 47 48 49 50 51 52 53 54 55 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16882 0.00182 0.00481 0.00808 0.01293 Eigenvalues --- 0.01961 0.02262 0.02415 0.02999 0.03209 Eigenvalues --- 0.03538 0.03899 0.04464 0.04776 0.05245 Eigenvalues --- 0.05412 0.06083 0.06542 0.06654 0.07739 Eigenvalues --- 0.08182 0.08479 0.09068 0.09621 0.10785 Eigenvalues --- 0.12257 0.12760 0.15553 0.19742 0.21773 Eigenvalues --- 0.22591 0.23569 0.26114 0.26332 0.26491 Eigenvalues --- 0.26634 0.27306 0.27809 0.43374 0.51770 Eigenvalues --- 0.57554 0.70177 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.29646 -0.23558 -0.23036 0.22691 0.19704 D23 A15 R14 R15 A10 1 0.19449 0.17942 0.17697 -0.17255 -0.16993 RFO step: Lambda0=1.194933647D-05 Lambda=-4.83213357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03517800 RMS(Int)= 0.00096382 Iteration 2 RMS(Cart)= 0.00094921 RMS(Int)= 0.00031405 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00031405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 -0.00002 0.00000 0.00094 0.00094 2.05523 R2 2.67852 0.00017 0.00000 -0.00502 -0.00495 2.67358 R3 2.67218 0.00425 0.00000 0.00564 0.00545 2.67763 R4 6.00442 0.00046 0.00000 -0.05386 -0.05387 5.95055 R5 2.06422 0.00058 0.00000 0.00144 0.00144 2.06566 R6 2.07632 -0.00044 0.00000 -0.00817 -0.00804 2.06829 R7 4.21487 0.00069 0.00000 0.00042 0.00039 4.21525 R8 5.43973 -0.00004 0.00000 -0.05173 -0.05177 5.38796 R9 2.07173 0.00010 0.00000 -0.00209 -0.00218 2.06955 R10 2.06636 0.00019 0.00000 -0.00216 -0.00216 2.06420 R11 4.20376 0.00049 0.00000 0.00372 0.00351 4.20727 R12 5.37630 0.00004 0.00000 0.02570 0.02581 5.40211 R13 2.05536 -0.00027 0.00000 0.00235 0.00230 2.05766 R14 2.67790 0.00029 0.00000 -0.00184 -0.00182 2.67608 R15 2.67970 -0.00017 0.00000 -0.00674 -0.00661 2.67309 R16 2.06726 -0.00003 0.00000 -0.00178 -0.00150 2.06576 R17 2.07036 0.00039 0.00000 -0.00002 -0.00002 2.07034 R18 2.07154 -0.00016 0.00000 -0.00189 -0.00189 2.06965 R19 2.06157 0.00132 0.00000 0.00524 0.00529 2.06686 A1 2.07226 -0.00005 0.00000 0.00028 0.00050 2.07276 A2 2.07666 -0.00023 0.00000 -0.00858 -0.00825 2.06841 A3 1.58325 0.00020 0.00000 -0.02918 -0.02905 1.55420 A4 2.08014 0.00027 0.00000 0.00890 0.00823 2.08837 A5 1.41630 0.00033 0.00000 0.00942 0.00891 1.42521 A6 1.40694 -0.00053 0.00000 0.02152 0.02147 1.42841 A7 2.03818 0.00017 0.00000 0.00073 0.00072 2.03890 A8 2.02988 0.00042 0.00000 0.01725 0.01771 2.04759 A9 1.93216 -0.00031 0.00000 -0.00509 -0.00545 1.92671 A10 0.90658 0.00100 0.00000 0.01450 0.01375 0.92033 A11 0.85701 0.00088 0.00000 0.03576 0.03570 0.89271 A12 2.02814 0.00099 0.00000 0.01870 0.01827 2.04641 A13 2.03488 -0.00019 0.00000 0.00840 0.00837 2.04325 A14 1.92606 -0.00032 0.00000 0.00472 0.00423 1.93029 A15 0.91065 0.00029 0.00000 0.01764 0.01716 0.92781 A16 0.88137 0.00058 0.00000 0.00691 0.00688 0.88825 A17 2.06221 0.00029 0.00000 0.01153 0.01167 2.07387 A18 2.08050 -0.00104 0.00000 -0.01403 -0.01403 2.06647 A19 2.08881 0.00071 0.00000 -0.00103 -0.00130 2.08751 A20 0.89600 0.00063 0.00000 0.02067 0.01997 0.91597 A21 2.07904 0.00016 0.00000 0.02874 0.02796 2.10700 A22 1.18787 0.00156 0.00000 0.01921 0.01966 1.20752 A23 2.03553 -0.00010 0.00000 0.00578 0.00615 2.04168 A24 2.04520 -0.00041 0.00000 -0.01279 -0.01295 2.03225 A25 1.93327 -0.00019 0.00000 -0.00465 -0.00466 1.92862 A26 2.11443 0.00040 0.00000 -0.02348 -0.02376 2.09067 A27 1.21056 -0.00013 0.00000 -0.01702 -0.01715 1.19341 A28 2.03740 -0.00016 0.00000 0.00574 0.00565 2.04305 A29 2.02693 0.00087 0.00000 0.01632 0.01651 2.04344 A30 1.93612 -0.00068 0.00000 -0.00772 -0.00795 1.92817 D1 0.25967 0.00013 0.00000 -0.00951 -0.00952 0.25015 D2 2.59366 0.00031 0.00000 0.00331 0.00354 2.59720 D3 3.05049 0.00005 0.00000 -0.00940 -0.00967 3.04081 D4 -0.89871 0.00022 0.00000 0.00343 0.00339 -0.89532 D5 1.75940 0.00056 0.00000 -0.03804 -0.03823 1.72117 D6 -2.18980 0.00073 0.00000 -0.02522 -0.02517 -2.21496 D7 -2.55642 -0.00044 0.00000 -0.06758 -0.06767 -2.62409 D8 -0.23804 -0.00005 0.00000 -0.02923 -0.02913 -0.26717 D9 0.93683 -0.00039 0.00000 -0.06950 -0.06927 0.86756 D10 -3.02797 0.00000 0.00000 -0.03114 -0.03073 -3.05870 D11 2.23320 -0.00042 0.00000 -0.04770 -0.04780 2.18540 D12 -1.73160 -0.00002 0.00000 -0.00935 -0.00926 -1.74086 D13 3.12275 -0.00005 0.00000 0.02637 0.02644 -3.13400 D14 1.04604 0.00006 0.00000 0.02177 0.02164 1.06767 D15 -1.07856 -0.00028 0.00000 0.02129 0.02133 -1.05724 D16 2.00667 -0.00077 0.00000 -0.01566 -0.01570 1.99097 D17 2.45666 -0.00105 0.00000 -0.00894 -0.00982 2.44684 D18 -1.89596 -0.00042 0.00000 -0.00179 -0.00155 -1.89751 D19 -1.44597 -0.00070 0.00000 0.00493 0.00433 -1.44164 D20 -1.27594 0.00067 0.00000 0.06618 0.06686 -1.20908 D21 3.09023 0.00048 0.00000 0.07905 0.07869 -3.11426 D22 -2.00493 0.00044 0.00000 0.02129 0.02183 -1.98311 D23 -2.46428 0.00008 0.00000 0.03077 0.03130 -2.43298 D24 1.91129 0.00006 0.00000 -0.01591 -0.01568 1.89561 D25 1.45194 -0.00031 0.00000 -0.00643 -0.00620 1.44573 D26 1.20126 0.00004 0.00000 0.04061 0.03990 1.24116 D27 3.11263 -0.00029 0.00000 0.04312 0.04298 -3.12758 D28 -1.39870 0.00009 0.00000 0.00449 0.00509 -1.39360 D29 1.40231 0.00014 0.00000 -0.00689 -0.00661 1.39571 D30 2.34320 -0.00136 0.00000 -0.07602 -0.07625 2.26694 D31 -0.21428 -0.00050 0.00000 -0.06289 -0.06293 -0.27720 D32 -2.56518 0.00042 0.00000 -0.04673 -0.04715 -2.61233 D33 -0.45614 -0.00105 0.00000 -0.06199 -0.06191 -0.51805 D34 -3.01362 -0.00020 0.00000 -0.04886 -0.04858 -3.06220 D35 0.91866 0.00072 0.00000 -0.03271 -0.03280 0.88586 D36 -2.28198 -0.00012 0.00000 -0.01051 -0.01075 -2.29273 D37 2.58780 -0.00004 0.00000 0.01726 0.01731 2.60511 D38 0.25178 0.00022 0.00000 0.00395 0.00384 0.25562 D39 0.51377 -0.00017 0.00000 -0.01965 -0.02001 0.49376 D40 -0.89963 -0.00009 0.00000 0.00812 0.00805 -0.89158 D41 3.04753 0.00017 0.00000 -0.00519 -0.00542 3.04212 Item Value Threshold Converged? Maximum Force 0.004251 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.114145 0.001800 NO RMS Displacement 0.035125 0.001200 NO Predicted change in Energy=-2.512602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236404 -0.527218 0.208341 2 1 0 1.939152 -0.833318 -0.563201 3 6 0 0.178798 -1.401998 0.551667 4 1 0 0.258627 -2.434036 0.200395 5 1 0 -0.177299 -1.377771 1.586325 6 6 0 1.137812 0.850263 0.525430 7 1 0 0.856219 1.109738 1.551464 8 1 0 1.940757 1.500609 0.171157 9 6 0 -0.933082 0.383627 -0.970014 10 1 0 -0.796368 0.306216 -2.047486 11 6 0 -1.301412 -0.774816 -0.243557 12 1 0 -1.687660 -1.619629 -0.819828 13 1 0 -1.906689 -0.614869 0.655523 14 6 0 -0.336972 1.473063 -0.292744 15 1 0 -0.850300 1.845812 0.600026 16 1 0 0.018225 2.306308 -0.905769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087580 0.000000 3 C 1.414795 2.159901 0.000000 4 H 2.142911 2.443264 1.093099 0.000000 5 H 2.149613 3.065331 1.094490 1.796254 0.000000 6 C 1.416940 2.159100 2.448076 3.415440 2.796274 7 H 2.151312 3.069205 2.786989 3.839379 2.693896 8 H 2.146992 2.446733 3.416784 4.279234 3.843687 9 C 2.631507 3.145819 2.596199 3.275553 3.195089 10 H 3.148893 3.314318 3.259531 3.697968 4.052608 11 C 2.589600 3.256815 1.793533 2.320307 2.230617 12 H 3.286434 3.719934 2.326377 2.343533 2.851185 13 H 3.175955 4.040235 2.231505 2.864455 2.106941 14 C 2.593785 3.251659 3.040564 3.982882 3.418135 15 H 3.184183 4.038797 3.407294 4.439203 3.437616 16 H 3.279340 3.696561 3.987661 4.873628 4.452100 6 7 8 9 10 6 C 0.000000 7 H 1.095156 0.000000 8 H 1.092328 1.798402 0.000000 9 C 2.596672 3.175955 3.287684 0.000000 10 H 3.264496 4.040932 3.720322 1.088865 0.000000 11 C 3.030187 3.380683 3.982613 1.416120 2.162836 12 H 3.986650 4.420836 4.887059 2.145921 2.451617 13 H 3.381201 3.377963 4.417317 2.141792 3.063897 14 C 1.797853 2.226390 2.324653 1.414537 2.156779 15 H 2.224696 2.087881 2.844837 2.147059 3.063100 16 H 2.328492 2.858673 2.346284 2.146116 2.442835 11 12 13 14 15 11 C 0.000000 12 H 1.093154 0.000000 13 H 1.095577 1.798382 0.000000 14 C 2.446533 3.415688 2.778971 0.000000 15 H 2.789772 3.837504 2.678430 1.095210 0.000000 16 H 3.416620 4.281403 3.830953 1.093737 1.798280 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 -0.027286 -1.313868 -0.405205 2 1 0 -0.027321 -1.652527 -1.438713 3 6 0 -1.244202 -0.874389 0.167175 4 1 0 -2.161268 -1.120930 -0.374187 5 1 0 -1.380707 -1.034284 1.241283 6 6 0 1.203358 -0.923363 0.178526 7 1 0 1.312962 -1.064389 1.259019 8 1 0 2.116710 -1.219550 -0.342282 9 6 0 0.026083 1.317096 -0.402052 10 1 0 0.031645 1.661264 -1.435079 11 6 0 -1.202696 0.918630 0.178226 12 1 0 -2.116796 1.221916 -0.338905 13 1 0 -1.304268 1.071200 1.258362 14 6 0 1.243399 0.874001 0.166033 15 1 0 1.373677 1.022550 1.243273 16 1 0 2.163429 1.126117 -0.368985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107504 4.4354541 2.6137232 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0570366723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.000612 0.000196 0.031128 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104020663353 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.001771430 0.002933515 0.001379070 2 1 -0.000146402 -0.000076800 -0.000010605 3 6 -0.002191477 -0.000836707 -0.001492048 4 1 0.000197681 0.000006152 0.000076627 5 1 -0.000047136 0.000444548 0.000307669 6 6 0.000111946 -0.001679360 -0.000795240 7 1 0.000275754 -0.000453015 0.000127287 8 1 -0.000051539 -0.000247943 -0.000139713 9 6 0.000374883 0.000512614 -0.001492899 10 1 -0.000290263 -0.000365574 0.000610542 11 6 -0.000284316 -0.000176098 0.000470367 12 1 0.000631885 0.000197961 0.000151571 13 1 0.000022494 -0.000452806 0.000401191 14 6 -0.000050075 0.000922451 0.000130260 15 1 -0.000206438 0.000046440 0.000081920 16 1 -0.000118426 -0.000775378 0.000194002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002933515 RMS 0.000810683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285967 RMS 0.000374330 Search for a saddle point. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 50 51 52 53 54 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16616 0.00191 0.00472 0.00605 0.00959 Eigenvalues --- 0.01958 0.02233 0.02364 0.02934 0.03159 Eigenvalues --- 0.03760 0.04010 0.04509 0.04757 0.05276 Eigenvalues --- 0.05460 0.06202 0.06676 0.06872 0.07696 Eigenvalues --- 0.08086 0.08527 0.09109 0.09707 0.10863 Eigenvalues --- 0.12355 0.12802 0.15758 0.19807 0.21779 Eigenvalues --- 0.22683 0.23645 0.26124 0.26327 0.26502 Eigenvalues --- 0.26657 0.27356 0.27819 0.43558 0.51764 Eigenvalues --- 0.57659 0.70278 Eigenvectors required to have negative eigenvalues: R11 R3 R7 R2 D17 1 0.30037 -0.23454 -0.23452 0.22545 0.20117 D23 R14 A15 R15 D41 1 0.19471 0.18168 0.17864 -0.17461 -0.17110 RFO step: Lambda0=1.321996322D-05 Lambda=-9.84549478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01300465 RMS(Int)= 0.00013438 Iteration 2 RMS(Cart)= 0.00013288 RMS(Int)= 0.00004059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05523 -0.00007 0.00000 -0.00028 -0.00028 2.05495 R2 2.67358 0.00124 0.00000 0.00251 0.00252 2.67609 R3 2.67763 -0.00229 0.00000 -0.00188 -0.00189 2.67573 R4 5.95055 0.00005 0.00000 0.01197 0.01198 5.96253 R5 2.06566 -0.00002 0.00000 -0.00042 -0.00042 2.06524 R6 2.06829 0.00058 0.00000 0.00297 0.00300 2.07128 R7 4.21525 -0.00049 0.00000 -0.00849 -0.00850 4.20675 R8 5.38796 -0.00031 0.00000 0.00852 0.00849 5.39645 R9 2.06955 0.00009 0.00000 0.00028 0.00027 2.06982 R10 2.06420 -0.00014 0.00000 0.00064 0.00064 2.06484 R11 4.20727 0.00023 0.00000 -0.00473 -0.00475 4.20252 R12 5.40211 0.00000 0.00000 -0.01844 -0.01843 5.38368 R13 2.05766 -0.00056 0.00000 -0.00359 -0.00362 2.05403 R14 2.67608 0.00054 0.00000 0.00100 0.00099 2.67707 R15 2.67309 0.00019 0.00000 0.00271 0.00272 2.67580 R16 2.06576 -0.00026 0.00000 -0.00038 -0.00032 2.06544 R17 2.07034 0.00025 0.00000 0.00042 0.00042 2.07076 R18 2.06965 0.00018 0.00000 0.00084 0.00084 2.07049 R19 2.06686 -0.00069 0.00000 -0.00223 -0.00221 2.06465 A1 2.07276 -0.00021 0.00000 -0.00276 -0.00274 2.07003 A2 2.06841 0.00010 0.00000 0.00267 0.00270 2.07111 A3 1.55420 0.00010 0.00000 0.00586 0.00586 1.56007 A4 2.08837 0.00001 0.00000 -0.00206 -0.00214 2.08622 A5 1.42521 -0.00054 0.00000 -0.00368 -0.00370 1.42151 A6 1.42841 0.00016 0.00000 -0.00825 -0.00827 1.42014 A7 2.03890 -0.00001 0.00000 0.00002 0.00002 2.03892 A8 2.04759 -0.00048 0.00000 -0.00722 -0.00718 2.04041 A9 1.92671 0.00020 0.00000 0.00185 0.00180 1.92851 A10 0.92033 -0.00021 0.00000 0.00166 0.00157 0.92190 A11 0.89271 -0.00034 0.00000 -0.00862 -0.00864 0.88407 A12 2.04641 -0.00033 0.00000 -0.00431 -0.00434 2.04207 A13 2.04325 -0.00011 0.00000 -0.00441 -0.00440 2.03884 A14 1.93029 0.00031 0.00000 0.00045 0.00040 1.93069 A15 0.92781 0.00023 0.00000 -0.00342 -0.00349 0.92431 A16 0.88825 0.00001 0.00000 0.00141 0.00141 0.88966 A17 2.07387 -0.00007 0.00000 -0.00260 -0.00259 2.07129 A18 2.06647 0.00035 0.00000 0.00431 0.00430 2.07078 A19 2.08751 -0.00031 0.00000 -0.00156 -0.00157 2.08594 A20 0.91597 0.00008 0.00000 -0.00161 -0.00170 0.91427 A21 2.10700 0.00004 0.00000 -0.00997 -0.01005 2.09695 A22 1.20752 -0.00039 0.00000 -0.00609 -0.00601 1.20152 A23 2.04168 -0.00037 0.00000 -0.00419 -0.00415 2.03753 A24 2.03225 0.00049 0.00000 0.00872 0.00871 2.04096 A25 1.92862 0.00012 0.00000 0.00178 0.00177 1.93039 A26 2.09067 -0.00028 0.00000 0.01017 0.01014 2.10080 A27 1.19341 0.00037 0.00000 0.00717 0.00717 1.20058 A28 2.04305 -0.00001 0.00000 -0.00284 -0.00286 2.04019 A29 2.04344 -0.00023 0.00000 -0.00327 -0.00324 2.04020 A30 1.92817 0.00027 0.00000 0.00098 0.00096 1.92913 D1 0.25015 0.00024 0.00000 0.01521 0.01520 0.26534 D2 2.59720 -0.00001 0.00000 0.00952 0.00953 2.60673 D3 3.04081 -0.00005 0.00000 0.00897 0.00894 3.04976 D4 -0.89532 -0.00030 0.00000 0.00328 0.00327 -0.89205 D5 1.72117 0.00010 0.00000 0.02047 0.02045 1.74162 D6 -2.21496 -0.00015 0.00000 0.01479 0.01478 -2.20018 D7 -2.62409 0.00002 0.00000 0.01835 0.01832 -2.60576 D8 -0.26717 -0.00001 0.00000 0.00827 0.00828 -0.25889 D9 0.86756 0.00037 0.00000 0.02566 0.02567 0.89323 D10 -3.05870 0.00035 0.00000 0.01558 0.01562 -3.04308 D11 2.18540 -0.00017 0.00000 0.01673 0.01673 2.20214 D12 -1.74086 -0.00020 0.00000 0.00665 0.00669 -1.73418 D13 -3.13400 0.00000 0.00000 -0.01083 -0.01081 3.13837 D14 1.06767 0.00017 0.00000 -0.00736 -0.00736 1.06032 D15 -1.05724 0.00006 0.00000 -0.00832 -0.00830 -1.06554 D16 1.99097 0.00021 0.00000 0.00166 0.00170 1.99267 D17 2.44684 0.00022 0.00000 -0.00131 -0.00145 2.44539 D18 -1.89751 -0.00009 0.00000 -0.00414 -0.00408 -1.90159 D19 -1.44164 -0.00009 0.00000 -0.00711 -0.00722 -1.44887 D20 -1.20908 -0.00013 0.00000 -0.02252 -0.02246 -1.23153 D21 -3.11426 -0.00050 0.00000 -0.03173 -0.03178 3.13715 D22 -1.98311 -0.00022 0.00000 -0.00788 -0.00784 -1.99095 D23 -2.43298 0.00005 0.00000 -0.01188 -0.01181 -2.44479 D24 1.89561 -0.00004 0.00000 0.00348 0.00350 1.89911 D25 1.44573 0.00023 0.00000 -0.00052 -0.00047 1.44526 D26 1.24116 -0.00007 0.00000 -0.01684 -0.01694 1.22422 D27 -3.12758 0.00014 0.00000 -0.01903 -0.01902 3.13659 D28 -1.39360 -0.00012 0.00000 -0.00111 -0.00109 -1.39469 D29 1.39571 -0.00026 0.00000 -0.00096 -0.00097 1.39474 D30 2.26694 0.00012 0.00000 0.01891 0.01891 2.28585 D31 -0.27720 0.00025 0.00000 0.02017 0.02017 -0.25704 D32 -2.61233 -0.00009 0.00000 0.01190 0.01184 -2.60049 D33 -0.51805 0.00012 0.00000 0.01756 0.01759 -0.50046 D34 -3.06220 0.00025 0.00000 0.01882 0.01885 -3.04335 D35 0.88586 -0.00009 0.00000 0.01055 0.01052 0.89638 D36 -2.29273 0.00038 0.00000 0.01176 0.01175 -2.28099 D37 2.60511 0.00005 0.00000 0.00017 0.00019 2.60530 D38 0.25562 -0.00011 0.00000 0.00601 0.00600 0.26162 D39 0.49376 0.00030 0.00000 0.01171 0.01167 0.50543 D40 -0.89158 -0.00003 0.00000 0.00012 0.00011 -0.89146 D41 3.04212 -0.00019 0.00000 0.00596 0.00592 3.04804 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.044535 0.001800 NO RMS Displacement 0.013006 0.001200 NO Predicted change in Energy=-4.303541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238277 -0.528279 0.210743 2 1 0 1.940313 -0.843776 -0.557447 3 6 0 0.173319 -1.396393 0.553755 4 1 0 0.255236 -2.433533 0.219071 5 1 0 -0.187582 -1.354204 1.587849 6 6 0 1.140769 0.850753 0.516750 7 1 0 0.875796 1.114141 1.546361 8 1 0 1.942822 1.495225 0.148936 9 6 0 -0.934089 0.387094 -0.969622 10 1 0 -0.799654 0.314588 -2.045785 11 6 0 -1.302135 -0.776703 -0.250592 12 1 0 -1.670582 -1.621676 -0.837861 13 1 0 -1.916075 -0.633110 0.645643 14 6 0 -0.337651 1.472094 -0.282585 15 1 0 -0.853741 1.835514 0.612980 16 1 0 0.011188 2.310244 -0.890468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087431 0.000000 3 C 1.416127 2.159264 0.000000 4 H 2.143929 2.443316 1.092878 0.000000 5 H 2.147475 3.064436 1.096075 1.798497 0.000000 6 C 1.415937 2.159768 2.446834 3.414575 2.788119 7 H 2.147746 3.064742 2.789538 3.838331 2.687977 8 H 2.143542 2.443340 3.414158 4.276448 3.837752 9 C 2.636351 3.153905 2.593812 3.283812 3.182774 10 H 3.155235 3.326315 3.260635 3.714099 4.045095 11 C 2.593885 3.257626 1.791077 2.321869 2.226118 12 H 3.279718 3.704365 2.321060 2.342006 2.855678 13 H 3.185917 4.045186 2.226345 2.852732 2.096525 14 C 2.593919 3.260049 3.031299 3.982097 3.392492 15 H 3.182114 4.044160 3.391693 4.428290 3.401240 16 H 3.282625 3.712178 3.981360 4.877915 4.428289 6 7 8 9 10 6 C 0.000000 7 H 1.095301 0.000000 8 H 1.092666 1.799047 0.000000 9 C 2.594093 3.183466 3.279595 0.000000 10 H 3.258727 4.043505 3.705655 1.086948 0.000000 11 C 3.034009 3.398193 3.981335 1.416646 2.160121 12 H 3.981403 4.433198 4.872938 2.143581 2.442686 13 H 3.400406 3.414487 4.434818 2.148068 3.064036 14 C 1.791850 2.223876 2.321056 1.415975 2.159200 15 H 2.226451 2.093531 2.855153 2.146859 3.063523 16 H 2.320846 2.848920 2.340048 2.144369 2.444354 11 12 13 14 15 11 C 0.000000 12 H 1.092986 0.000000 13 H 1.095800 1.799532 0.000000 14 C 2.447109 3.414155 2.790146 0.000000 15 H 2.787559 3.837229 2.687698 1.095655 0.000000 16 H 3.415187 4.276811 3.838921 1.092568 1.798285 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 0.003132 -1.318225 -0.402349 2 1 0 0.002038 -1.662445 -1.433862 3 6 0 -1.220581 -0.898401 0.173578 4 1 0 -2.135687 -1.178311 -0.354261 5 1 0 -1.338522 -1.049491 1.252763 6 6 0 1.226246 -0.893211 0.170567 7 1 0 1.349446 -1.043988 1.248423 8 1 0 2.140727 -1.163644 -0.362827 9 6 0 -0.002869 1.318120 -0.402683 10 1 0 -0.002030 1.663868 -1.433175 11 6 0 -1.226479 0.892664 0.170599 12 1 0 -2.140527 1.163670 -0.363902 13 1 0 -1.349906 1.046998 1.248433 14 6 0 1.220621 0.898628 0.173586 15 1 0 1.337788 1.049507 1.252458 16 1 0 2.136253 1.176382 -0.353837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5121209 4.4395654 2.6144568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0793676051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000535 0.000012 -0.011628 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103981461159 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 -0.000082826 0.000201031 0.000005282 2 1 0.000068714 0.000029639 0.000042221 3 6 -0.000486758 -0.000239045 0.000164045 4 1 -0.000051782 0.000117104 -0.000077638 5 1 0.000147383 0.000018050 -0.000119266 6 6 0.000057156 0.000024670 -0.000223126 7 1 0.000140821 -0.000094956 0.000217945 8 1 0.000054738 -0.000007547 0.000051986 9 6 -0.000030618 0.000036967 0.000509269 10 1 0.000033644 -0.000077710 -0.000192321 11 6 0.000364429 -0.000190163 -0.000117255 12 1 -0.000023906 0.000089082 0.000114975 13 1 0.000039426 0.000035329 -0.000143810 14 6 -0.000199388 0.000102038 -0.000140414 15 1 -0.000033478 -0.000016008 0.000018419 16 1 0.000002444 -0.000028481 -0.000110312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509269 RMS 0.000157352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238680 RMS 0.000074587 Search for a saddle point. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16509 0.00196 0.00512 0.00812 0.01302 Eigenvalues --- 0.01950 0.02171 0.02291 0.02917 0.03126 Eigenvalues --- 0.03723 0.03998 0.04499 0.04721 0.05236 Eigenvalues --- 0.05473 0.06189 0.06640 0.06912 0.07666 Eigenvalues --- 0.07999 0.08478 0.09115 0.09720 0.10895 Eigenvalues --- 0.12338 0.12768 0.15791 0.19760 0.21833 Eigenvalues --- 0.22624 0.23678 0.26121 0.26329 0.26505 Eigenvalues --- 0.26670 0.27379 0.27813 0.43553 0.51582 Eigenvalues --- 0.57649 0.70270 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.30124 -0.23792 -0.23517 0.22589 0.19710 D23 R14 A15 R15 D41 1 0.19451 0.18291 0.17999 -0.17470 -0.16762 RFO step: Lambda0=6.038997523D-07 Lambda=-5.86041692D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197128 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05495 0.00001 0.00000 -0.00004 -0.00004 2.05491 R2 2.67609 0.00024 0.00000 0.00034 0.00034 2.67643 R3 2.67573 -0.00008 0.00000 0.00079 0.00079 2.67652 R4 5.96253 -0.00009 0.00000 -0.00183 -0.00183 5.96070 R5 2.06524 -0.00009 0.00000 -0.00013 -0.00013 2.06512 R6 2.07128 -0.00016 0.00000 -0.00060 -0.00060 2.07068 R7 4.20675 -0.00009 0.00000 -0.00025 -0.00025 4.20650 R8 5.39645 -0.00007 0.00000 -0.00104 -0.00104 5.39541 R9 2.06982 0.00004 0.00000 0.00018 0.00018 2.07000 R10 2.06484 0.00002 0.00000 0.00028 0.00028 2.06512 R11 4.20252 0.00010 0.00000 0.00224 0.00224 4.20476 R12 5.38368 0.00011 0.00000 0.00651 0.00651 5.39019 R13 2.05403 0.00021 0.00000 0.00093 0.00093 2.05497 R14 2.67707 -0.00013 0.00000 -0.00018 -0.00018 2.67689 R15 2.67580 -0.00005 0.00000 0.00046 0.00046 2.67626 R16 2.06544 -0.00008 0.00000 -0.00007 -0.00007 2.06537 R17 2.07076 -0.00014 0.00000 -0.00006 -0.00006 2.07070 R18 2.07049 0.00003 0.00000 0.00021 0.00021 2.07069 R19 2.06465 -0.00001 0.00000 0.00031 0.00031 2.06497 A1 2.07003 0.00002 0.00000 0.00047 0.00047 2.07049 A2 2.07111 -0.00008 0.00000 -0.00075 -0.00075 2.07035 A3 1.56007 -0.00004 0.00000 0.00145 0.00145 1.56152 A4 2.08622 0.00007 0.00000 0.00051 0.00051 2.08673 A5 1.42151 0.00000 0.00000 -0.00071 -0.00071 1.42079 A6 1.42014 0.00006 0.00000 -0.00004 -0.00004 1.42010 A7 2.03892 0.00001 0.00000 -0.00063 -0.00063 2.03829 A8 2.04041 -0.00006 0.00000 -0.00109 -0.00109 2.03932 A9 1.92851 0.00002 0.00000 0.00087 0.00087 1.92937 A10 0.92190 -0.00015 0.00000 -0.00172 -0.00172 0.92017 A11 0.88407 -0.00013 0.00000 -0.00049 -0.00049 0.88357 A12 2.04207 -0.00004 0.00000 -0.00161 -0.00161 2.04045 A13 2.03884 0.00006 0.00000 -0.00083 -0.00083 2.03801 A14 1.93069 -0.00003 0.00000 -0.00164 -0.00165 1.92904 A15 0.92431 -0.00001 0.00000 -0.00303 -0.00303 0.92128 A16 0.88966 -0.00002 0.00000 -0.00375 -0.00375 0.88591 A17 2.07129 -0.00008 0.00000 -0.00116 -0.00116 2.07012 A18 2.07078 -0.00002 0.00000 -0.00036 -0.00036 2.07042 A19 2.08594 0.00011 0.00000 0.00113 0.00113 2.08706 A20 0.91427 -0.00005 0.00000 -0.00015 -0.00015 0.91412 A21 2.09695 0.00003 0.00000 0.00107 0.00107 2.09802 A22 1.20152 0.00000 0.00000 0.00144 0.00144 1.20295 A23 2.03753 0.00003 0.00000 0.00042 0.00042 2.03794 A24 2.04096 -0.00013 0.00000 -0.00168 -0.00168 2.03927 A25 1.93039 -0.00001 0.00000 -0.00084 -0.00084 1.92955 A26 2.10080 -0.00006 0.00000 -0.00133 -0.00133 2.09947 A27 1.20058 0.00003 0.00000 0.00167 0.00167 1.20225 A28 2.04019 0.00000 0.00000 -0.00051 -0.00051 2.03968 A29 2.04020 0.00000 0.00000 -0.00164 -0.00164 2.03856 A30 1.92913 0.00004 0.00000 0.00038 0.00037 1.92950 D1 0.26534 -0.00005 0.00000 -0.00404 -0.00404 0.26130 D2 2.60673 -0.00008 0.00000 -0.00467 -0.00467 2.60205 D3 3.04976 -0.00006 0.00000 -0.00350 -0.00350 3.04625 D4 -0.89205 -0.00008 0.00000 -0.00414 -0.00414 -0.89618 D5 1.74162 -0.00010 0.00000 -0.00285 -0.00286 1.73877 D6 -2.20018 -0.00013 0.00000 -0.00349 -0.00349 -2.20367 D7 -2.60576 0.00004 0.00000 0.00447 0.00447 -2.60129 D8 -0.25889 0.00000 0.00000 -0.00118 -0.00118 -0.26007 D9 0.89323 0.00003 0.00000 0.00368 0.00368 0.89691 D10 -3.04308 -0.00001 0.00000 -0.00197 -0.00196 -3.04505 D11 2.20214 0.00004 0.00000 0.00266 0.00265 2.20479 D12 -1.73418 0.00000 0.00000 -0.00299 -0.00299 -1.73717 D13 3.13837 0.00003 0.00000 0.00251 0.00251 3.14088 D14 1.06032 0.00000 0.00000 0.00222 0.00222 1.06254 D15 -1.06554 -0.00006 0.00000 0.00148 0.00148 -1.06405 D16 1.99267 0.00000 0.00000 0.00076 0.00076 1.99343 D17 2.44539 0.00003 0.00000 0.00152 0.00152 2.44690 D18 -1.90159 -0.00003 0.00000 -0.00041 -0.00041 -1.90200 D19 -1.44887 0.00000 0.00000 0.00034 0.00034 -1.44853 D20 -1.23153 -0.00016 0.00000 0.00124 0.00124 -1.23029 D21 3.13715 -0.00001 0.00000 0.00274 0.00274 3.13989 D22 -1.99095 0.00006 0.00000 -0.00235 -0.00235 -1.99329 D23 -2.44479 0.00007 0.00000 -0.00237 -0.00236 -2.44715 D24 1.89911 0.00006 0.00000 0.00262 0.00262 1.90172 D25 1.44526 0.00007 0.00000 0.00260 0.00260 1.44786 D26 1.22422 -0.00004 0.00000 0.00214 0.00214 1.22636 D27 3.13659 -0.00002 0.00000 0.00262 0.00261 3.13920 D28 -1.39469 0.00003 0.00000 0.00078 0.00078 -1.39392 D29 1.39474 0.00007 0.00000 -0.00019 -0.00019 1.39455 D30 2.28585 0.00010 0.00000 -0.00147 -0.00147 2.28439 D31 -0.25704 -0.00009 0.00000 -0.00300 -0.00300 -0.26003 D32 -2.60049 0.00004 0.00000 -0.00010 -0.00010 -2.60059 D33 -0.50046 0.00008 0.00000 -0.00018 -0.00018 -0.50064 D34 -3.04335 -0.00011 0.00000 -0.00171 -0.00171 -3.04506 D35 0.89638 0.00003 0.00000 0.00118 0.00118 0.89756 D36 -2.28099 0.00001 0.00000 -0.00119 -0.00118 -2.28217 D37 2.60530 0.00000 0.00000 -0.00243 -0.00243 2.60287 D38 0.26162 -0.00006 0.00000 -0.00046 -0.00046 0.26117 D39 0.50543 0.00002 0.00000 -0.00263 -0.00263 0.50280 D40 -0.89146 0.00000 0.00000 -0.00388 -0.00388 -0.89534 D41 3.04804 -0.00006 0.00000 -0.00190 -0.00190 3.04614 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008052 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-2.628364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237404 -0.527780 0.211121 2 1 0 1.941239 -0.842266 -0.555805 3 6 0 0.172719 -1.397081 0.552719 4 1 0 0.255051 -2.433072 0.214810 5 1 0 -0.185938 -1.357414 1.587356 6 6 0 1.138807 0.851632 0.517006 7 1 0 0.875883 1.113319 1.547676 8 1 0 1.942452 1.495561 0.151281 9 6 0 -0.934212 0.386806 -0.968500 10 1 0 -0.800146 0.313126 -2.045127 11 6 0 -1.301446 -0.777132 -0.249469 12 1 0 -1.672281 -1.621504 -0.836027 13 1 0 -1.915200 -0.632074 0.646616 14 6 0 -0.336647 1.472522 -0.283075 15 1 0 -0.853711 1.838572 0.610989 16 1 0 0.012240 2.308766 -0.893843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087410 0.000000 3 C 1.416308 2.159701 0.000000 4 H 2.143634 2.442895 1.092812 0.000000 5 H 2.146675 3.063233 1.095756 1.798720 0.000000 6 C 1.416355 2.159654 2.447716 3.414912 2.789351 7 H 2.147156 3.063319 2.790428 3.839121 2.689528 8 H 2.143497 2.442418 3.414746 4.276156 3.838205 9 C 2.635126 3.154228 2.592616 3.281201 3.183492 10 H 3.154265 3.326891 3.258846 3.709765 4.045106 11 C 2.592312 3.257774 1.789136 2.319564 2.225986 12 H 3.280095 3.707191 2.320131 2.340408 2.855127 13 H 3.184249 4.045011 2.225637 2.853076 2.097965 14 C 2.592889 3.259047 3.031935 3.981414 3.395550 15 H 3.183124 4.044755 3.395056 4.430943 3.407865 16 H 3.281458 3.710028 3.981407 4.875766 4.431309 6 7 8 9 10 6 C 0.000000 7 H 1.095395 0.000000 8 H 1.092814 1.798220 0.000000 9 C 2.592335 3.183616 3.280006 0.000000 10 H 3.257921 4.044455 3.707318 1.087441 0.000000 11 C 3.032357 3.397690 3.981031 1.416552 2.159711 12 H 3.981120 4.433333 4.874133 2.143736 2.442404 13 H 3.397814 3.412983 4.433245 2.146871 3.063042 14 C 1.789581 2.225063 2.320235 1.416217 2.159597 15 H 2.225537 2.096395 2.854385 2.146833 3.063463 16 H 2.320105 2.852365 2.340792 2.143659 2.442950 11 12 13 14 15 11 C 0.000000 12 H 1.092947 0.000000 13 H 1.095766 1.798948 0.000000 14 C 2.448042 3.415065 2.790247 0.000000 15 H 2.789760 3.838755 2.689260 1.095764 0.000000 16 H 3.415224 4.276445 3.838825 1.092732 1.798742 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 -0.000339 -1.317589 -0.401890 2 1 0 -0.000892 -1.663420 -1.432841 3 6 0 -1.223792 -0.894508 0.172649 4 1 0 -2.138462 -1.170401 -0.357917 5 1 0 -1.343425 -1.048334 1.250937 6 6 0 1.223923 -0.894846 0.171287 7 1 0 1.346101 -1.048795 1.248906 8 1 0 2.137693 -1.170143 -0.361141 9 6 0 0.000350 1.317537 -0.401800 10 1 0 0.000757 1.663471 -1.432750 11 6 0 -1.224133 0.894627 0.171269 12 1 0 -2.137922 1.170005 -0.361358 13 1 0 -1.345564 1.049630 1.249198 14 6 0 1.223908 0.894735 0.172493 15 1 0 1.343695 1.047597 1.250910 16 1 0 2.138522 1.170646 -0.357997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178500 4.4381669 2.6152816 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0920121355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000032 -0.000050 0.001319 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103978930071 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 0.000104514 0.000158368 0.000000807 2 1 0.000005730 -0.000005648 0.000003100 3 6 -0.000161167 -0.000086629 -0.000023367 4 1 0.000014861 -0.000005658 0.000007106 5 1 -0.000016325 -0.000008237 0.000015296 6 6 0.000188320 -0.000067373 -0.000110997 7 1 -0.000032459 -0.000022582 0.000175101 8 1 0.000004048 0.000002674 -0.000019176 9 6 -0.000037123 -0.000045134 -0.000060759 10 1 -0.000003216 0.000007195 0.000002662 11 6 0.000040959 0.000007147 0.000008878 12 1 0.000023116 0.000057557 0.000048638 13 1 -0.000013765 -0.000017324 -0.000003108 14 6 -0.000103673 0.000004069 -0.000017229 15 1 -0.000019952 0.000013202 -0.000006641 16 1 0.000006133 0.000008371 -0.000020311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188320 RMS 0.000061882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155778 RMS 0.000030484 Search for a saddle point. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.16098 0.00100 0.00499 0.00791 0.01241 Eigenvalues --- 0.01879 0.02030 0.02282 0.02915 0.03159 Eigenvalues --- 0.03708 0.03992 0.04526 0.04644 0.05201 Eigenvalues --- 0.05473 0.06189 0.06620 0.06917 0.07646 Eigenvalues --- 0.08009 0.08476 0.09130 0.09712 0.10899 Eigenvalues --- 0.12338 0.12710 0.15798 0.19895 0.21849 Eigenvalues --- 0.22525 0.23694 0.26115 0.26330 0.26512 Eigenvalues --- 0.26687 0.27390 0.27809 0.43520 0.51169 Eigenvalues --- 0.57586 0.70265 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.30917 -0.23938 -0.23375 0.22581 0.20235 D23 R14 R15 D41 A15 1 0.18808 0.18580 -0.17511 -0.17467 0.17340 RFO step: Lambda0=1.581384911D-07 Lambda=-7.72494145D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328896 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00000 0.00000 0.00000 0.00000 2.05490 R2 2.67643 0.00016 0.00000 0.00026 0.00026 2.67669 R3 2.67652 -0.00008 0.00000 -0.00023 -0.00023 2.67629 R4 5.96070 0.00003 0.00000 0.00064 0.00064 5.96134 R5 2.06512 0.00000 0.00000 0.00012 0.00012 2.06523 R6 2.07068 0.00004 0.00000 0.00027 0.00027 2.07095 R7 4.20650 0.00000 0.00000 -0.00018 -0.00018 4.20633 R8 5.39541 -0.00004 0.00000 -0.00509 -0.00509 5.39032 R9 2.07000 0.00013 0.00000 0.00095 0.00095 2.07094 R10 2.06512 0.00001 0.00000 0.00003 0.00003 2.06515 R11 4.20476 0.00009 0.00000 0.00130 0.00130 4.20606 R12 5.39019 0.00003 0.00000 0.00587 0.00587 5.39606 R13 2.05497 -0.00001 0.00000 -0.00032 -0.00032 2.05464 R14 2.67689 -0.00002 0.00000 -0.00023 -0.00023 2.67667 R15 2.67626 0.00001 0.00000 0.00054 0.00054 2.67680 R16 2.06537 -0.00005 0.00000 -0.00031 -0.00031 2.06507 R17 2.07070 0.00000 0.00000 0.00005 0.00005 2.07075 R18 2.07069 0.00001 0.00000 0.00000 0.00000 2.07069 R19 2.06497 0.00001 0.00000 0.00017 0.00017 2.06513 A1 2.07049 0.00000 0.00000 -0.00020 -0.00020 2.07029 A2 2.07035 0.00000 0.00000 0.00029 0.00029 2.07065 A3 1.56152 0.00002 0.00000 0.00059 0.00059 1.56211 A4 2.08673 0.00000 0.00000 0.00003 0.00002 2.08676 A5 1.42079 -0.00003 0.00000 -0.00128 -0.00129 1.41951 A6 1.42010 0.00001 0.00000 0.00104 0.00103 1.42113 A7 2.03829 -0.00001 0.00000 -0.00052 -0.00052 2.03777 A8 2.03932 0.00001 0.00000 0.00071 0.00071 2.04003 A9 1.92937 -0.00001 0.00000 -0.00037 -0.00037 1.92900 A10 0.92017 -0.00001 0.00000 0.00050 0.00049 0.92066 A11 0.88357 -0.00001 0.00000 0.00229 0.00229 0.88586 A12 2.04045 -0.00002 0.00000 -0.00091 -0.00091 2.03954 A13 2.03801 0.00001 0.00000 0.00017 0.00017 2.03818 A14 1.92904 0.00003 0.00000 0.00021 0.00020 1.92925 A15 0.92128 0.00003 0.00000 -0.00094 -0.00095 0.92033 A16 0.88591 0.00002 0.00000 -0.00272 -0.00272 0.88319 A17 2.07012 0.00000 0.00000 0.00018 0.00018 2.07030 A18 2.07042 0.00002 0.00000 0.00014 0.00014 2.07056 A19 2.08706 -0.00002 0.00000 -0.00045 -0.00046 2.08661 A20 0.91412 0.00002 0.00000 0.00006 0.00005 0.91418 A21 2.09802 0.00003 0.00000 0.00264 0.00263 2.10065 A22 1.20295 0.00000 0.00000 -0.00009 -0.00009 1.20286 A23 2.03794 -0.00003 0.00000 0.00017 0.00017 2.03812 A24 2.03927 0.00001 0.00000 0.00058 0.00058 2.03985 A25 1.92955 0.00000 0.00000 -0.00021 -0.00021 1.92934 A26 2.09947 0.00000 0.00000 -0.00191 -0.00191 2.09756 A27 1.20225 0.00004 0.00000 0.00074 0.00074 1.20299 A28 2.03968 0.00000 0.00000 -0.00022 -0.00022 2.03946 A29 2.03856 0.00002 0.00000 -0.00071 -0.00071 2.03785 A30 1.92950 0.00000 0.00000 -0.00047 -0.00048 1.92903 D1 0.26130 0.00000 0.00000 -0.00277 -0.00277 0.25853 D2 2.60205 -0.00001 0.00000 -0.00317 -0.00316 2.59889 D3 3.04625 0.00000 0.00000 -0.00236 -0.00236 3.04389 D4 -0.89618 -0.00001 0.00000 -0.00275 -0.00275 -0.89893 D5 1.73877 0.00001 0.00000 -0.00278 -0.00278 1.73599 D6 -2.20367 0.00000 0.00000 -0.00317 -0.00317 -2.20684 D7 -2.60129 -0.00002 0.00000 -0.00151 -0.00151 -2.60280 D8 -0.26007 0.00001 0.00000 -0.00205 -0.00205 -0.26212 D9 0.89691 -0.00001 0.00000 -0.00182 -0.00182 0.89509 D10 -3.04505 0.00002 0.00000 -0.00237 -0.00237 -3.04741 D11 2.20479 -0.00004 0.00000 -0.00271 -0.00271 2.20208 D12 -1.73717 -0.00001 0.00000 -0.00325 -0.00325 -1.74042 D13 3.14088 -0.00001 0.00000 0.00297 0.00297 -3.13934 D14 1.06254 -0.00002 0.00000 0.00316 0.00316 1.06570 D15 -1.06405 -0.00002 0.00000 0.00306 0.00307 -1.06099 D16 1.99343 0.00000 0.00000 0.00015 0.00015 1.99358 D17 2.44690 0.00000 0.00000 0.00095 0.00095 2.44785 D18 -1.90200 -0.00001 0.00000 -0.00032 -0.00032 -1.90232 D19 -1.44853 -0.00001 0.00000 0.00048 0.00048 -1.44805 D20 -1.23029 -0.00001 0.00000 0.00594 0.00595 -1.22435 D21 3.13989 -0.00002 0.00000 0.00584 0.00584 -3.13746 D22 -1.99329 0.00003 0.00000 -0.00010 -0.00010 -1.99339 D23 -2.44715 0.00004 0.00000 0.00061 0.00062 -2.44654 D24 1.90172 0.00001 0.00000 0.00039 0.00039 1.90211 D25 1.44786 0.00001 0.00000 0.00110 0.00110 1.44896 D26 1.22636 -0.00001 0.00000 0.00590 0.00589 1.23225 D27 3.13920 0.00001 0.00000 0.00638 0.00638 -3.13760 D28 -1.39392 0.00000 0.00000 -0.00036 -0.00036 -1.39428 D29 1.39455 -0.00001 0.00000 -0.00085 -0.00085 1.39370 D30 2.28439 -0.00001 0.00000 -0.00388 -0.00389 2.28050 D31 -0.26003 -0.00001 0.00000 -0.00207 -0.00207 -0.26210 D32 -2.60059 0.00001 0.00000 -0.00262 -0.00262 -2.60321 D33 -0.50064 -0.00001 0.00000 -0.00352 -0.00352 -0.50416 D34 -3.04506 -0.00001 0.00000 -0.00171 -0.00170 -3.04677 D35 0.89756 0.00001 0.00000 -0.00226 -0.00226 0.89531 D36 -2.28217 0.00004 0.00000 -0.00363 -0.00363 -2.28580 D37 2.60287 0.00000 0.00000 -0.00364 -0.00364 2.59923 D38 0.26117 -0.00002 0.00000 -0.00175 -0.00175 0.25941 D39 0.50280 0.00004 0.00000 -0.00398 -0.00398 0.49882 D40 -0.89534 -0.00001 0.00000 -0.00399 -0.00399 -0.89934 D41 3.04614 -0.00002 0.00000 -0.00211 -0.00211 3.04403 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009960 0.001800 NO RMS Displacement 0.003289 0.001200 NO Predicted change in Energy=-3.060780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237790 -0.527041 0.211109 2 1 0 1.942637 -0.840138 -0.555453 3 6 0 0.173734 -1.398044 0.550899 4 1 0 0.256894 -2.432902 0.209539 5 1 0 -0.184497 -1.362512 1.585983 6 6 0 1.137465 0.851762 0.518603 7 1 0 0.871634 1.111008 1.549678 8 1 0 1.941754 1.496837 0.156276 9 6 0 -0.934751 0.386331 -0.968710 10 1 0 -0.801505 0.310890 -2.045142 11 6 0 -1.302168 -0.776014 -0.247436 12 1 0 -1.675827 -1.620439 -0.831821 13 1 0 -1.913058 -0.629411 0.650383 14 6 0 -0.335494 1.472572 -0.285008 15 1 0 -0.853649 1.842540 0.606806 16 1 0 0.015252 2.306541 -0.897977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087408 0.000000 3 C 1.416445 2.159697 0.000000 4 H 2.143470 2.442097 1.092873 0.000000 5 H 2.147369 3.063221 1.095898 1.798655 0.000000 6 C 1.416234 2.159728 2.447744 3.414666 2.791039 7 H 2.146868 3.063592 2.789259 3.838382 2.689802 8 H 2.143515 2.442952 3.414961 4.276031 3.839386 9 C 2.635556 3.155055 2.592671 3.279690 3.185560 10 H 3.154603 3.327815 3.257449 3.705697 4.045497 11 C 2.592998 3.260023 1.789567 2.320513 2.225892 12 H 3.282131 3.711945 2.319968 2.340927 2.852432 13 H 3.182968 4.045347 2.226072 2.855804 2.097786 14 C 2.592260 3.257553 3.032902 3.980984 3.400164 15 H 3.185218 4.045594 3.400005 4.435148 3.417443 16 H 3.279308 3.705904 3.980994 4.873121 4.435303 6 7 8 9 10 6 C 0.000000 7 H 1.095896 0.000000 8 H 1.092833 1.798774 0.000000 9 C 2.592838 3.182838 3.282240 0.000000 10 H 3.259592 4.045036 3.711898 1.087269 0.000000 11 C 3.031218 3.393506 3.981440 1.416431 2.159577 12 H 3.981211 4.429661 4.876540 2.143609 2.442667 13 H 3.393661 3.404747 4.429972 2.147156 3.063589 14 C 1.789080 2.225749 2.319737 1.416501 2.159802 15 H 2.225749 2.097797 2.852503 2.146945 3.062924 16 H 2.320010 2.855469 2.340616 2.143529 2.442479 11 12 13 14 15 11 C 0.000000 12 H 1.092786 0.000000 13 H 1.095791 1.798706 0.000000 14 C 2.447858 3.414999 2.789624 0.000000 15 H 2.790649 3.838991 2.689757 1.095762 0.000000 16 H 3.414813 4.276131 3.838700 1.092821 1.798516 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 -0.001914 -1.317705 -0.401843 2 1 0 -0.001328 -1.664097 -1.432604 3 6 0 -1.225941 -0.892684 0.170373 4 1 0 -2.139642 -1.165693 -0.363471 5 1 0 -1.349593 -1.048225 1.248107 6 6 0 1.221797 -0.896657 0.173455 7 1 0 1.340205 -1.049406 1.252175 8 1 0 2.136371 -1.175287 -0.355887 9 6 0 0.002066 1.317848 -0.401895 10 1 0 0.001249 1.663717 -1.432685 11 6 0 -1.221873 0.896875 0.173459 12 1 0 -2.136304 1.175220 -0.356182 13 1 0 -1.340603 1.049538 1.252049 14 6 0 1.225979 0.892415 0.170397 15 1 0 1.349150 1.048367 1.247988 16 1 0 2.139810 1.165315 -0.363173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5170788 4.4383045 2.6150932 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0880788897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000034 0.000886 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103979106532 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000077022 -0.000196616 0.000020223 2 1 -0.000000880 0.000013731 -0.000008807 3 6 0.000045611 -0.000036345 0.000050407 4 1 -0.000020930 0.000027847 0.000002256 5 1 0.000019959 0.000046448 -0.000087247 6 6 -0.000006879 0.000188711 0.000055659 7 1 0.000021572 -0.000021402 -0.000037677 8 1 -0.000012169 0.000005412 -0.000003971 9 6 0.000016483 -0.000098671 0.000164691 10 1 0.000003849 0.000011707 -0.000063281 11 6 -0.000008171 0.000048579 -0.000065493 12 1 0.000003381 -0.000011434 0.000003094 13 1 0.000023832 0.000019804 -0.000023249 14 6 -0.000029684 0.000020627 -0.000025285 15 1 0.000013248 -0.000020203 0.000024496 16 1 0.000007799 0.000001803 -0.000005815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196616 RMS 0.000057149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147218 RMS 0.000026794 Search for a saddle point. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15602 0.00212 0.00525 0.00807 0.01270 Eigenvalues --- 0.01457 0.01997 0.02270 0.02882 0.03133 Eigenvalues --- 0.03669 0.03982 0.04535 0.04610 0.05178 Eigenvalues --- 0.05447 0.06212 0.06612 0.06906 0.07595 Eigenvalues --- 0.07958 0.08481 0.09168 0.09693 0.10876 Eigenvalues --- 0.12138 0.12669 0.15815 0.20110 0.21856 Eigenvalues --- 0.22469 0.23721 0.26098 0.26318 0.26529 Eigenvalues --- 0.26690 0.27408 0.27802 0.43494 0.50974 Eigenvalues --- 0.57350 0.70148 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D23 1 0.29606 -0.27235 -0.23395 0.22554 0.19426 D17 R14 A15 R15 D41 1 0.19046 0.18708 0.18102 -0.17813 -0.17207 RFO step: Lambda0=4.014711266D-08 Lambda=-6.83251243D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206270 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 0.00000 0.00000 0.00000 0.00000 2.05491 R2 2.67669 -0.00007 0.00000 -0.00016 -0.00016 2.67654 R3 2.67629 0.00015 0.00000 0.00021 0.00021 2.67650 R4 5.96134 0.00000 0.00000 -0.00011 -0.00011 5.96123 R5 2.06523 -0.00003 0.00000 -0.00013 -0.00013 2.06510 R6 2.07095 -0.00008 0.00000 -0.00021 -0.00021 2.07074 R7 4.20633 -0.00001 0.00000 0.00006 0.00006 4.20639 R8 5.39032 0.00000 0.00000 0.00294 0.00294 5.39325 R9 2.07094 -0.00005 0.00000 -0.00040 -0.00040 2.07054 R10 2.06515 0.00000 0.00000 -0.00004 -0.00004 2.06512 R11 4.20606 -0.00001 0.00000 -0.00067 -0.00067 4.20538 R12 5.39606 -0.00001 0.00000 -0.00343 -0.00343 5.39262 R13 2.05464 0.00005 0.00000 0.00024 0.00024 2.05488 R14 2.67667 -0.00010 0.00000 -0.00001 -0.00001 2.67665 R15 2.67680 0.00001 0.00000 -0.00025 -0.00025 2.67655 R16 2.06507 0.00001 0.00000 0.00006 0.00006 2.06513 R17 2.07075 -0.00003 0.00000 -0.00006 -0.00006 2.07068 R18 2.07069 0.00001 0.00000 0.00001 0.00001 2.07070 R19 2.06513 0.00001 0.00000 -0.00009 -0.00009 2.06505 A1 2.07029 0.00001 0.00000 0.00013 0.00013 2.07043 A2 2.07065 -0.00001 0.00000 -0.00020 -0.00020 2.07045 A3 1.56211 -0.00001 0.00000 -0.00031 -0.00031 1.56180 A4 2.08676 0.00000 0.00000 0.00002 0.00001 2.08677 A5 1.41951 0.00001 0.00000 0.00086 0.00086 1.42037 A6 1.42113 0.00000 0.00000 -0.00071 -0.00071 1.42043 A7 2.03777 0.00002 0.00000 0.00038 0.00038 2.03815 A8 2.04003 -0.00002 0.00000 -0.00041 -0.00041 2.03962 A9 1.92900 0.00001 0.00000 0.00036 0.00036 1.92936 A10 0.92066 0.00000 0.00000 -0.00008 -0.00009 0.92058 A11 0.88586 -0.00001 0.00000 -0.00128 -0.00128 0.88459 A12 2.03954 -0.00001 0.00000 0.00031 0.00031 2.03985 A13 2.03818 0.00002 0.00000 -0.00007 -0.00007 2.03811 A14 1.92925 -0.00001 0.00000 0.00000 0.00000 1.92924 A15 0.92033 -0.00002 0.00000 0.00050 0.00050 0.92083 A16 0.88319 -0.00002 0.00000 0.00151 0.00151 0.88470 A17 2.07030 -0.00001 0.00000 -0.00002 -0.00002 2.07028 A18 2.07056 -0.00001 0.00000 -0.00011 -0.00011 2.07046 A19 2.08661 0.00003 0.00000 0.00025 0.00025 2.08686 A20 0.91418 -0.00001 0.00000 -0.00010 -0.00011 0.91407 A21 2.10065 -0.00002 0.00000 -0.00170 -0.00170 2.09895 A22 1.20286 0.00001 0.00000 -0.00008 -0.00008 1.20278 A23 2.03812 0.00002 0.00000 -0.00001 0.00000 2.03811 A24 2.03985 -0.00004 0.00000 -0.00025 -0.00025 2.03960 A25 1.92934 0.00001 0.00000 0.00010 0.00010 1.92944 A26 2.09756 0.00000 0.00000 0.00118 0.00118 2.09874 A27 1.20299 -0.00002 0.00000 -0.00025 -0.00025 1.20274 A28 2.03946 0.00000 0.00000 0.00008 0.00008 2.03954 A29 2.03785 0.00000 0.00000 0.00034 0.00034 2.03819 A30 1.92903 0.00001 0.00000 0.00031 0.00031 1.92934 D1 0.25853 0.00000 0.00000 0.00168 0.00168 0.26021 D2 2.59889 0.00002 0.00000 0.00224 0.00224 2.60113 D3 3.04389 0.00000 0.00000 0.00148 0.00148 3.04537 D4 -0.89893 0.00001 0.00000 0.00204 0.00204 -0.89689 D5 1.73599 -0.00001 0.00000 0.00178 0.00178 1.73777 D6 -2.20684 0.00000 0.00000 0.00235 0.00235 -2.20449 D7 -2.60280 0.00001 0.00000 0.00100 0.00100 -2.60181 D8 -0.26212 0.00001 0.00000 0.00127 0.00127 -0.26085 D9 0.89509 0.00001 0.00000 0.00113 0.00113 0.89622 D10 -3.04741 0.00001 0.00000 0.00141 0.00141 -3.04601 D11 2.20208 0.00002 0.00000 0.00171 0.00171 2.20379 D12 -1.74042 0.00002 0.00000 0.00198 0.00198 -1.73844 D13 -3.13934 0.00000 0.00000 -0.00194 -0.00194 -3.14128 D14 1.06570 -0.00001 0.00000 -0.00205 -0.00205 1.06365 D15 -1.06099 -0.00001 0.00000 -0.00202 -0.00202 -1.06301 D16 1.99358 -0.00001 0.00000 -0.00032 -0.00032 1.99325 D17 2.44785 -0.00001 0.00000 -0.00089 -0.00089 2.44696 D18 -1.90232 0.00001 0.00000 0.00024 0.00024 -1.90208 D19 -1.44805 0.00001 0.00000 -0.00032 -0.00032 -1.44837 D20 -1.22435 -0.00004 0.00000 -0.00383 -0.00382 -1.22817 D21 -3.13746 0.00000 0.00000 -0.00383 -0.00383 -3.14129 D22 -1.99339 0.00002 0.00000 0.00010 0.00010 -1.99329 D23 -2.44654 0.00001 0.00000 -0.00036 -0.00036 -2.44690 D24 1.90211 0.00001 0.00000 -0.00012 -0.00012 1.90199 D25 1.44896 0.00000 0.00000 -0.00058 -0.00058 1.44838 D26 1.23225 0.00001 0.00000 -0.00349 -0.00349 1.22876 D27 -3.13760 0.00000 0.00000 -0.00376 -0.00376 -3.14136 D28 -1.39428 0.00000 0.00000 0.00009 0.00009 -1.39419 D29 1.39370 0.00002 0.00000 0.00052 0.00052 1.39422 D30 2.28050 0.00001 0.00000 0.00259 0.00259 2.28309 D31 -0.26210 0.00001 0.00000 0.00152 0.00152 -0.26057 D32 -2.60321 0.00000 0.00000 0.00166 0.00166 -2.60155 D33 -0.50416 0.00000 0.00000 0.00223 0.00223 -0.50193 D34 -3.04677 -0.00001 0.00000 0.00117 0.00117 -3.04560 D35 0.89531 -0.00001 0.00000 0.00130 0.00130 0.89661 D36 -2.28580 -0.00001 0.00000 0.00216 0.00216 -2.28364 D37 2.59923 0.00001 0.00000 0.00194 0.00194 2.60117 D38 0.25941 -0.00001 0.00000 0.00092 0.00092 0.26033 D39 0.49882 0.00001 0.00000 0.00253 0.00253 0.50135 D40 -0.89934 0.00003 0.00000 0.00231 0.00231 -0.89703 D41 3.04403 0.00001 0.00000 0.00129 0.00129 3.04532 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006417 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-3.215770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237596 -0.527518 0.211095 2 1 0 1.941829 -0.841491 -0.555677 3 6 0 0.173193 -1.397495 0.552079 4 1 0 0.255807 -2.433054 0.212935 5 1 0 -0.185490 -1.359170 1.586793 6 6 0 1.138338 0.851709 0.517546 7 1 0 0.874320 1.112261 1.548532 8 1 0 1.942210 1.496086 0.153116 9 6 0 -0.934448 0.386613 -0.968592 10 1 0 -0.800762 0.312393 -2.045184 11 6 0 -1.301784 -0.776651 -0.248773 12 1 0 -1.673591 -1.621072 -0.834407 13 1 0 -1.914383 -0.631109 0.648013 14 6 0 -0.336210 1.472515 -0.283736 15 1 0 -0.853839 1.840104 0.609374 16 1 0 0.013424 2.307859 -0.895386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 C 1.416363 2.159708 0.000000 4 H 2.143590 2.442643 1.092806 0.000000 5 H 2.146943 3.063275 1.095789 1.798737 0.000000 6 C 1.416344 2.159706 2.447778 3.414866 2.789945 7 H 2.146994 3.063400 2.789870 3.838703 2.689356 8 H 2.143552 2.442674 3.414880 4.276175 3.838622 9 C 2.635351 3.154633 2.592750 3.280736 3.184131 10 H 3.154545 3.327445 3.258540 3.708493 4.045237 11 C 2.592682 3.258745 1.789517 2.320115 2.225925 12 H 3.280845 3.709002 2.320116 2.340686 2.853987 13 H 3.183803 4.045182 2.225876 2.854124 2.097725 14 C 2.592654 3.258533 3.032332 3.981285 3.397062 15 H 3.184080 4.045251 3.397076 4.432647 3.411362 16 H 3.280589 3.708443 3.981247 4.874769 4.432593 6 7 8 9 10 6 C 0.000000 7 H 1.095685 0.000000 8 H 1.092813 1.798582 0.000000 9 C 2.592560 3.183414 3.280902 0.000000 10 H 3.258613 4.044810 3.709117 1.087396 0.000000 11 C 3.031996 3.396134 3.981249 1.416424 2.159660 12 H 3.981126 4.431857 4.875027 2.143627 2.442560 13 H 3.396303 3.409859 4.432063 2.146961 3.063276 14 C 1.789342 2.225393 2.320041 1.416369 2.159720 15 H 2.225788 2.097215 2.853841 2.146884 3.063233 16 H 2.319953 2.853653 2.340630 2.143596 2.442707 11 12 13 14 15 11 C 0.000000 12 H 1.092819 0.000000 13 H 1.095758 1.798771 0.000000 14 C 2.447918 3.414983 2.789985 0.000000 15 H 2.790067 3.838780 2.689449 1.095768 0.000000 16 H 3.414978 4.276240 3.838756 1.092776 1.798678 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 -0.000819 -1.317672 -0.401874 2 1 0 -0.000913 -1.663761 -1.432740 3 6 0 -1.224542 -0.894027 0.171810 4 1 0 -2.138831 -1.168923 -0.359917 5 1 0 -1.345554 -1.048217 1.249927 6 6 0 1.223235 -0.895411 0.172075 7 1 0 1.343802 -1.049024 1.250218 8 1 0 2.137343 -1.171888 -0.359159 9 6 0 0.000861 1.317679 -0.401858 10 1 0 0.000870 1.663683 -1.432737 11 6 0 -1.223328 0.895489 0.172052 12 1 0 -2.137372 1.171763 -0.359408 13 1 0 -1.343819 1.049507 1.250220 14 6 0 1.224589 0.893930 0.171752 15 1 0 1.345630 1.048190 1.249833 16 1 0 2.138867 1.168741 -0.359976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172761 4.4382399 2.6151324 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0895128183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000019 -0.000594 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103978764094 A.U. after 13 cycles NFock= 12 Conv=0.14D-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 -0.000000741 -0.000026496 0.000007590 2 1 0.000001226 0.000001778 -0.000001034 3 6 -0.000007533 -0.000020379 0.000008937 4 1 -0.000002946 0.000003723 0.000001925 5 1 -0.000003039 0.000007428 -0.000019281 6 6 0.000036795 0.000050267 -0.000015863 7 1 0.000005826 -0.000017666 0.000052059 8 1 -0.000004168 0.000002251 -0.000008794 9 6 -0.000018476 -0.000062052 0.000014838 10 1 0.000004031 0.000005819 -0.000010265 11 6 -0.000003872 0.000031284 -0.000027017 12 1 0.000005361 0.000007884 0.000011513 13 1 0.000005759 -0.000000127 -0.000000824 14 6 -0.000020702 0.000009242 -0.000007081 15 1 0.000001854 -0.000002820 0.000004846 16 1 0.000000623 0.000009864 -0.000011550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062052 RMS 0.000018511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040392 RMS 0.000008461 Search for a saddle point. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.15496 0.00205 0.00505 0.00808 0.01288 Eigenvalues --- 0.01504 0.01997 0.02261 0.02870 0.03145 Eigenvalues --- 0.03652 0.03964 0.04477 0.04550 0.05169 Eigenvalues --- 0.05453 0.06214 0.06569 0.06934 0.07581 Eigenvalues --- 0.07973 0.08471 0.09180 0.09695 0.10865 Eigenvalues --- 0.12092 0.12633 0.15815 0.20139 0.21839 Eigenvalues --- 0.22414 0.23748 0.26083 0.26319 0.26532 Eigenvalues --- 0.26690 0.27400 0.27795 0.43494 0.50763 Eigenvalues --- 0.57050 0.70093 Eigenvectors required to have negative eigenvalues: R11 R7 R3 R2 D17 1 0.30118 -0.25719 -0.23523 0.22429 0.19535 D23 R14 A15 R15 D41 1 0.19111 0.18919 0.17916 -0.17838 -0.17518 RFO step: Lambda0=1.584216230D-10 Lambda=-3.33188360D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021958 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R2 2.67654 0.00001 0.00000 0.00001 0.00001 2.67655 R3 2.67650 0.00003 0.00000 0.00002 0.00002 2.67652 R4 5.96123 0.00001 0.00000 -0.00021 -0.00021 5.96102 R5 2.06510 0.00000 0.00000 -0.00003 -0.00003 2.06507 R6 2.07074 -0.00001 0.00000 -0.00002 -0.00002 2.07072 R7 4.20639 0.00000 0.00000 -0.00005 -0.00005 4.20634 R8 5.39325 -0.00001 0.00000 0.00015 0.00015 5.39340 R9 2.07054 0.00002 0.00000 0.00005 0.00005 2.07059 R10 2.06512 0.00000 0.00000 -0.00002 -0.00002 2.06510 R11 4.20538 0.00002 0.00000 0.00026 0.00026 4.20564 R12 5.39262 0.00001 0.00000 -0.00005 -0.00005 5.39257 R13 2.05488 0.00001 0.00000 0.00003 0.00003 2.05491 R14 2.67665 -0.00004 0.00000 -0.00005 -0.00005 2.67661 R15 2.67655 0.00002 0.00000 -0.00001 -0.00001 2.67654 R16 2.06513 -0.00001 0.00000 -0.00003 -0.00003 2.06510 R17 2.07068 0.00000 0.00000 -0.00001 -0.00001 2.07067 R18 2.07070 0.00000 0.00000 -0.00001 -0.00001 2.07070 R19 2.06505 0.00001 0.00000 0.00000 0.00000 2.06505 A1 2.07043 0.00000 0.00000 -0.00001 -0.00001 2.07041 A2 2.07045 0.00000 0.00000 0.00001 0.00001 2.07046 A3 1.56180 0.00000 0.00000 -0.00007 -0.00007 1.56173 A4 2.08677 0.00000 0.00000 0.00002 0.00002 2.08678 A5 1.42037 -0.00001 0.00000 0.00012 0.00012 1.42049 A6 1.42043 0.00000 0.00000 -0.00002 -0.00002 1.42040 A7 2.03815 0.00000 0.00000 0.00006 0.00006 2.03821 A8 2.03962 0.00000 0.00000 -0.00001 -0.00001 2.03961 A9 1.92936 0.00000 0.00000 0.00009 0.00009 1.92946 A10 0.92058 0.00000 0.00000 0.00009 0.00009 0.92067 A11 0.88459 0.00000 0.00000 -0.00003 -0.00003 0.88456 A12 2.03985 -0.00001 0.00000 -0.00012 -0.00012 2.03974 A13 2.03811 0.00001 0.00000 0.00003 0.00003 2.03814 A14 1.92924 0.00001 0.00000 0.00010 0.00010 1.92934 A15 0.92083 0.00000 0.00000 -0.00002 -0.00002 0.92081 A16 0.88470 -0.00001 0.00000 0.00003 0.00003 0.88473 A17 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 A18 2.07046 0.00000 0.00000 -0.00001 -0.00001 2.07044 A19 2.08686 0.00000 0.00000 -0.00001 -0.00001 2.08685 A20 0.91407 0.00000 0.00000 0.00009 0.00009 0.91416 A21 2.09895 0.00000 0.00000 -0.00019 -0.00019 2.09876 A22 1.20278 0.00000 0.00000 -0.00010 -0.00010 1.20268 A23 2.03811 0.00000 0.00000 0.00005 0.00005 2.03817 A24 2.03960 0.00000 0.00000 0.00004 0.00004 2.03964 A25 1.92944 0.00000 0.00000 -0.00001 -0.00001 1.92943 A26 2.09874 0.00000 0.00000 0.00007 0.00007 2.09881 A27 1.20274 0.00000 0.00000 0.00004 0.00004 1.20278 A28 2.03954 0.00000 0.00000 0.00000 0.00000 2.03955 A29 2.03819 0.00001 0.00000 0.00004 0.00004 2.03823 A30 1.92934 0.00000 0.00000 0.00006 0.00006 1.92939 D1 0.26021 0.00000 0.00000 0.00014 0.00014 0.26034 D2 2.60113 0.00001 0.00000 0.00035 0.00035 2.60148 D3 3.04537 0.00000 0.00000 0.00017 0.00017 3.04554 D4 -0.89689 0.00000 0.00000 0.00038 0.00038 -0.89651 D5 1.73777 0.00000 0.00000 0.00013 0.00013 1.73790 D6 -2.20449 0.00000 0.00000 0.00034 0.00034 -2.20415 D7 -2.60181 0.00000 0.00000 0.00015 0.00015 -2.60166 D8 -0.26085 0.00001 0.00000 0.00021 0.00021 -0.26064 D9 0.89622 0.00000 0.00000 0.00012 0.00012 0.89634 D10 -3.04601 0.00001 0.00000 0.00018 0.00018 -3.04582 D11 2.20379 0.00000 0.00000 0.00024 0.00024 2.20403 D12 -1.73844 0.00000 0.00000 0.00031 0.00031 -1.73813 D13 -3.14128 0.00000 0.00000 -0.00024 -0.00024 -3.14152 D14 1.06365 -0.00001 0.00000 -0.00023 -0.00023 1.06342 D15 -1.06301 -0.00001 0.00000 -0.00022 -0.00022 -1.06323 D16 1.99325 0.00000 0.00000 -0.00012 -0.00012 1.99313 D17 2.44696 0.00000 0.00000 -0.00020 -0.00020 2.44676 D18 -1.90208 0.00000 0.00000 0.00007 0.00007 -1.90201 D19 -1.44837 0.00000 0.00000 -0.00001 -0.00001 -1.44838 D20 -1.22817 -0.00001 0.00000 -0.00037 -0.00037 -1.22854 D21 -3.14129 0.00000 0.00000 -0.00041 -0.00041 3.14149 D22 -1.99329 0.00001 0.00000 0.00006 0.00006 -1.99323 D23 -2.44690 0.00001 0.00000 0.00001 0.00001 -2.44689 D24 1.90199 0.00001 0.00000 0.00002 0.00002 1.90201 D25 1.44838 0.00000 0.00000 -0.00003 -0.00003 1.44835 D26 1.22876 0.00001 0.00000 -0.00028 -0.00028 1.22847 D27 -3.14136 0.00000 0.00000 -0.00028 -0.00028 3.14155 D28 -1.39419 0.00000 0.00000 0.00002 0.00002 -1.39416 D29 1.39422 0.00000 0.00000 -0.00001 -0.00001 1.39421 D30 2.28309 0.00000 0.00000 0.00012 0.00012 2.28320 D31 -0.26057 0.00000 0.00000 0.00003 0.00003 -0.26054 D32 -2.60155 0.00000 0.00000 -0.00006 -0.00006 -2.60161 D33 -0.50193 0.00000 0.00000 0.00015 0.00015 -0.50178 D34 -3.04560 0.00000 0.00000 0.00007 0.00007 -3.04553 D35 0.89661 0.00000 0.00000 -0.00003 -0.00003 0.89658 D36 -2.28364 0.00001 0.00000 0.00041 0.00041 -2.28323 D37 2.60117 0.00000 0.00000 0.00033 0.00033 2.60150 D38 0.26033 0.00000 0.00000 0.00019 0.00019 0.26052 D39 0.50135 0.00001 0.00000 0.00038 0.00038 0.50172 D40 -0.89703 0.00001 0.00000 0.00030 0.00030 -0.89673 D41 3.04532 0.00000 0.00000 0.00016 0.00016 3.04547 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.658060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4164 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4163 -DE/DX = 0.0 ! ! R4 R(1,10) 3.1545 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0928 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0958 -DE/DX = 0.0 ! ! R7 R(5,11) 2.2259 -DE/DX = 0.0 ! ! R8 R(5,12) 2.854 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0957 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R11 R(7,14) 2.2254 -DE/DX = 0.0 ! ! R12 R(7,16) 2.8537 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0874 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4164 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4164 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0928 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0958 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0958 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6267 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.6281 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.4845 -DE/DX = 0.0 ! ! A4 A(3,1,6) 119.563 -DE/DX = 0.0 ! ! A5 A(3,1,10) 81.3811 -DE/DX = 0.0 ! ! A6 A(6,1,10) 81.3844 -DE/DX = 0.0 ! ! A7 A(1,3,4) 116.7777 -DE/DX = 0.0 ! ! A8 A(1,3,5) 116.8614 -DE/DX = 0.0 ! ! A9 A(4,3,5) 110.5444 -DE/DX = 0.0 ! ! A10 A(3,5,11) 52.7452 -DE/DX = 0.0 ! ! A11 A(3,5,12) 50.6831 -DE/DX = 0.0 ! ! A12 A(1,6,7) 116.875 -DE/DX = 0.0 ! ! A13 A(1,6,8) 116.7753 -DE/DX = 0.0 ! ! A14 A(7,6,8) 110.5375 -DE/DX = 0.0 ! ! A15 A(6,7,14) 52.7597 -DE/DX = 0.0 ! ! A16 A(6,7,16) 50.6895 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.6184 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.6284 -DE/DX = 0.0 ! ! A19 A(11,9,14) 119.5683 -DE/DX = 0.0 ! ! A20 A(1,10,9) 52.3724 -DE/DX = 0.0 ! ! A21 A(5,11,9) 120.2609 -DE/DX = 0.0 ! ! A22 A(5,11,13) 68.9143 -DE/DX = 0.0 ! ! A23 A(9,11,12) 116.7752 -DE/DX = 0.0 ! ! A24 A(9,11,13) 116.8605 -DE/DX = 0.0 ! ! A25 A(12,11,13) 110.5489 -DE/DX = 0.0 ! ! A26 A(7,14,9) 120.2488 -DE/DX = 0.0 ! ! A27 A(7,14,15) 68.9119 -DE/DX = 0.0 ! ! A28 A(9,14,15) 116.8573 -DE/DX = 0.0 ! ! A29 A(9,14,16) 116.7799 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.5429 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 14.9088 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 149.0338 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 174.4868 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -51.3882 -DE/DX = 0.0 ! ! D5 D(10,1,3,4) 99.5669 -DE/DX = 0.0 ! ! D6 D(10,1,3,5) -126.3082 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -149.0725 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -14.9456 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 51.3498 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -174.5233 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) 126.2678 -DE/DX = 0.0 ! ! D12 D(10,1,6,8) -99.6052 -DE/DX = 0.0 ! ! D13 D(2,1,10,9) -179.9821 -DE/DX = 0.0 ! ! D14 D(3,1,10,9) 60.9427 -DE/DX = 0.0 ! ! D15 D(6,1,10,9) -60.9059 -DE/DX = 0.0 ! ! D16 D(1,3,5,11) 114.2049 -DE/DX = 0.0 ! ! D17 D(1,3,5,12) 140.2005 -DE/DX = 0.0 ! ! D18 D(4,3,5,11) -108.9812 -DE/DX = 0.0 ! ! D19 D(4,3,5,12) -82.9856 -DE/DX = 0.0 ! ! D20 D(3,5,11,9) -70.3691 -DE/DX = 0.0 ! ! D21 D(3,5,11,13) 180.0175 -DE/DX = 0.0 ! ! D22 D(1,6,7,14) -114.2071 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -140.1968 -DE/DX = 0.0 ! ! D24 D(8,6,7,14) 108.9759 -DE/DX = 0.0 ! ! D25 D(8,6,7,16) 82.9862 -DE/DX = 0.0 ! ! D26 D(6,7,14,9) 70.4025 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 180.0135 -DE/DX = 0.0 ! ! D28 D(11,9,10,1) -79.8811 -DE/DX = 0.0 ! ! D29 D(14,9,10,1) 79.8828 -DE/DX = 0.0 ! ! D30 D(10,9,11,5) 130.8113 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -14.9298 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -149.0581 -DE/DX = 0.0 ! ! D33 D(14,9,11,5) -28.7587 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) -174.4999 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) 51.3719 -DE/DX = 0.0 ! ! D36 D(10,9,14,7) -130.8429 -DE/DX = 0.0 ! ! D37 D(10,9,14,15) 149.036 -DE/DX = 0.0 ! ! D38 D(10,9,14,16) 14.9157 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) 28.7251 -DE/DX = 0.0 ! ! D40 D(11,9,14,15) -51.396 -DE/DX = 0.0 ! ! D41 D(11,9,14,16) 174.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237596 -0.527518 0.211095 2 1 0 1.941829 -0.841491 -0.555677 3 6 0 0.173193 -1.397495 0.552079 4 1 0 0.255807 -2.433054 0.212935 5 1 0 -0.185490 -1.359170 1.586793 6 6 0 1.138338 0.851709 0.517546 7 1 0 0.874320 1.112261 1.548532 8 1 0 1.942210 1.496086 0.153116 9 6 0 -0.934448 0.386613 -0.968592 10 1 0 -0.800762 0.312393 -2.045184 11 6 0 -1.301784 -0.776651 -0.248773 12 1 0 -1.673591 -1.621072 -0.834407 13 1 0 -1.914383 -0.631109 0.648013 14 6 0 -0.336210 1.472515 -0.283736 15 1 0 -0.853839 1.840104 0.609374 16 1 0 0.013424 2.307859 -0.895386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 C 1.416363 2.159708 0.000000 4 H 2.143590 2.442643 1.092806 0.000000 5 H 2.146943 3.063275 1.095789 1.798737 0.000000 6 C 1.416344 2.159706 2.447778 3.414866 2.789945 7 H 2.146994 3.063400 2.789870 3.838703 2.689356 8 H 2.143552 2.442674 3.414880 4.276175 3.838622 9 C 2.635351 3.154633 2.592750 3.280736 3.184131 10 H 3.154545 3.327445 3.258540 3.708493 4.045237 11 C 2.592682 3.258745 1.789517 2.320115 2.225925 12 H 3.280845 3.709002 2.320116 2.340686 2.853987 13 H 3.183803 4.045182 2.225876 2.854124 2.097725 14 C 2.592654 3.258533 3.032332 3.981285 3.397062 15 H 3.184080 4.045251 3.397076 4.432647 3.411362 16 H 3.280589 3.708443 3.981247 4.874769 4.432593 6 7 8 9 10 6 C 0.000000 7 H 1.095685 0.000000 8 H 1.092813 1.798582 0.000000 9 C 2.592560 3.183414 3.280902 0.000000 10 H 3.258613 4.044810 3.709117 1.087396 0.000000 11 C 3.031996 3.396134 3.981249 1.416424 2.159660 12 H 3.981126 4.431857 4.875027 2.143627 2.442560 13 H 3.396303 3.409859 4.432063 2.146961 3.063276 14 C 1.789342 2.225393 2.320041 1.416369 2.159720 15 H 2.225788 2.097215 2.853841 2.146884 3.063233 16 H 2.319953 2.853653 2.340630 2.143596 2.442707 11 12 13 14 15 11 C 0.000000 12 H 1.092819 0.000000 13 H 1.095758 1.798771 0.000000 14 C 2.447918 3.414983 2.789985 0.000000 15 H 2.790067 3.838780 2.689449 1.095768 0.000000 16 H 3.414978 4.276240 3.838756 1.092776 1.798678 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 -0.000819 -1.317672 -0.401874 2 1 0 -0.000913 -1.663761 -1.432740 3 6 0 -1.224542 -0.894027 0.171810 4 1 0 -2.138831 -1.168923 -0.359917 5 1 0 -1.345554 -1.048217 1.249927 6 6 0 1.223235 -0.895411 0.172075 7 1 0 1.343802 -1.049024 1.250218 8 1 0 2.137343 -1.171888 -0.359159 9 6 0 0.000861 1.317679 -0.401858 10 1 0 0.000870 1.663683 -1.432737 11 6 0 -1.223328 0.895489 0.172052 12 1 0 -2.137372 1.171763 -0.359408 13 1 0 -1.343819 1.049507 1.250220 14 6 0 1.224589 0.893930 0.171752 15 1 0 1.345630 1.048190 1.249833 16 1 0 2.138867 1.168741 -0.359976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172761 4.4382399 2.6151324 ********************************************************************** 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 -- -1.06892 -0.94131 -0.93416 -0.80007 -0.75087 Alpha occ. eigenvalues -- -0.65100 -0.61756 -0.55699 -0.54083 -0.51874 Alpha occ. eigenvalues -- -0.48679 -0.47776 -0.44082 -0.43099 -0.42205 Alpha occ. eigenvalues -- -0.39264 -0.28044 Alpha virt. eigenvalues -- -0.00107 0.08445 0.12908 0.18441 0.19469 Alpha virt. eigenvalues -- 0.19557 0.20525 0.21511 0.21878 0.22781 Alpha virt. eigenvalues -- 0.22837 0.22878 0.23507 0.24003 0.24335 Alpha virt. eigenvalues -- 0.24604 0.24957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182582 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245674 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869055 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860786 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.182607 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866388 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869053 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.860799 0.000000 0.000000 0.000000 14 C 0.000000 4.245658 0.000000 0.000000 15 H 0.000000 0.000000 0.860793 0.000000 16 H 0.000000 0.000000 0.000000 0.869051 Mulliken charges: 1 1 C -0.182582 2 H 0.133623 3 C -0.245674 4 H 0.130945 5 H 0.139214 6 C -0.245669 7 H 0.139201 8 H 0.130948 9 C -0.182607 10 H 0.133612 11 C -0.245657 12 H 0.130947 13 H 0.139201 14 C -0.245658 15 H 0.139207 16 H 0.130949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048959 3 C 0.024486 6 C 0.024479 9 C -0.048995 11 C 0.024491 14 C 0.024497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.5157 Tot= 0.5157 N-N= 1.460895128183D+02 E-N=-2.502627631215D+02 KE=-2.108444049886D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|SJ1815|04-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,1.2375963269,-0.5275182161,0.211 0954715|H,1.9418289287,-0.8414911503,-0.5556768013|C,0.173192957,-1.39 74951491,0.5520794473|H,0.255806927,-2.4330536939,0.2129347197|H,-0.18 54900866,-1.3591699463,1.5867930389|C,1.1383384635,0.851708529,0.51754 62269|H,0.8743203092,1.1122613444,1.5485324595|H,1.9422099127,1.496085 8512,0.1531161641|C,-0.9344479183,0.3866127725,-0.9685924238|H,-0.8007 621034,0.3123933599,-2.0451843011|C,-1.3017840599,-0.7766506094,-0.248 7731717|H,-1.6735905759,-1.6210720831,-0.8344066009|H,-1.9143825679,-0 .6311086313,0.6480134878|C,-0.3362097562,1.4725148117,-0.2837357729|H, -0.8538393518,1.8401041123,0.609373666|H,0.0134239751,2.3078585486,-0. 8953864302||Version=EM64W-G09RevD.01|State=1-A|HF=0.1039788|RMSD=1.400 e-009|RMSF=1.851e-005|Dipole=-0.0824359,0.0382374,0.1814231|PG=C01 [X( C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 10:50:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2375963269,-0.5275182161,0.2110954715 H,0,1.9418289287,-0.8414911503,-0.5556768013 C,0,0.173192957,-1.3974951491,0.5520794473 H,0,0.255806927,-2.4330536939,0.2129347197 H,0,-0.1854900866,-1.3591699463,1.5867930389 C,0,1.1383384635,0.851708529,0.5175462269 H,0,0.8743203092,1.1122613444,1.5485324595 H,0,1.9422099127,1.4960858512,0.1531161641 C,0,-0.9344479183,0.3866127725,-0.9685924238 H,0,-0.8007621034,0.3123933599,-2.0451843011 C,0,-1.3017840599,-0.7766506094,-0.2487731717 H,0,-1.6735905759,-1.6210720831,-0.8344066009 H,0,-1.9143825679,-0.6311086313,0.6480134878 C,0,-0.3362097562,1.4725148117,-0.2837357729 H,0,-0.8538393518,1.8401041123,0.609373666 H,0,0.0134239751,2.3078585486,-0.8953864302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4164 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4163 calculate D2E/DX2 analytically ! ! R4 R(1,10) 3.1545 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0958 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.2259 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.854 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0928 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.2254 calculate D2E/DX2 analytically ! ! R12 R(7,16) 2.8537 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0874 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4164 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4164 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0928 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0958 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0928 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6267 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.6281 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 89.4845 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 119.563 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 81.3811 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 81.3844 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 116.7777 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 116.8614 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 110.5444 calculate D2E/DX2 analytically ! ! A10 A(3,5,11) 52.7452 calculate D2E/DX2 analytically ! ! A11 A(3,5,12) 50.6831 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 116.875 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 116.7753 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 110.5375 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 52.7597 calculate D2E/DX2 analytically ! ! A16 A(6,7,16) 50.6895 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.6184 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.6284 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 119.5683 calculate D2E/DX2 analytically ! ! A20 A(1,10,9) 52.3724 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 120.2609 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 68.9143 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 116.7752 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 116.8605 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 110.5489 calculate D2E/DX2 analytically ! ! A26 A(7,14,9) 120.2488 calculate D2E/DX2 analytically ! ! A27 A(7,14,15) 68.9119 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 116.8573 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 116.7799 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.5429 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 14.9088 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 149.0338 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 174.4868 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -51.3882 calculate D2E/DX2 analytically ! ! D5 D(10,1,3,4) 99.5669 calculate D2E/DX2 analytically ! ! D6 D(10,1,3,5) -126.3082 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -149.0725 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -14.9456 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 51.3498 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -174.5233 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,7) 126.2678 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,8) -99.6052 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,9) -179.9821 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,9) 60.9427 calculate D2E/DX2 analytically ! ! D15 D(6,1,10,9) -60.9059 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,11) 114.2049 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,12) 140.2005 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,11) -108.9812 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,12) -82.9856 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,9) -70.3691 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,13) -179.9825 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,14) -114.2071 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,16) -140.1968 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,14) 108.9759 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,16) 82.9862 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,9) 70.4025 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) -179.9865 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,1) -79.8811 calculate D2E/DX2 analytically ! ! D29 D(14,9,10,1) 79.8828 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,5) 130.8113 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -14.9298 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) -149.0581 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,5) -28.7587 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) -174.4999 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) 51.3719 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,7) -130.8429 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,15) 149.036 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,16) 14.9157 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) 28.7251 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,15) -51.396 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,16) 174.4837 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237596 -0.527518 0.211095 2 1 0 1.941829 -0.841491 -0.555677 3 6 0 0.173193 -1.397495 0.552079 4 1 0 0.255807 -2.433054 0.212935 5 1 0 -0.185490 -1.359170 1.586793 6 6 0 1.138338 0.851709 0.517546 7 1 0 0.874320 1.112261 1.548532 8 1 0 1.942210 1.496086 0.153116 9 6 0 -0.934448 0.386613 -0.968592 10 1 0 -0.800762 0.312393 -2.045184 11 6 0 -1.301784 -0.776651 -0.248773 12 1 0 -1.673591 -1.621072 -0.834407 13 1 0 -1.914383 -0.631109 0.648013 14 6 0 -0.336210 1.472515 -0.283736 15 1 0 -0.853839 1.840104 0.609374 16 1 0 0.013424 2.307859 -0.895386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 C 1.416363 2.159708 0.000000 4 H 2.143590 2.442643 1.092806 0.000000 5 H 2.146943 3.063275 1.095789 1.798737 0.000000 6 C 1.416344 2.159706 2.447778 3.414866 2.789945 7 H 2.146994 3.063400 2.789870 3.838703 2.689356 8 H 2.143552 2.442674 3.414880 4.276175 3.838622 9 C 2.635351 3.154633 2.592750 3.280736 3.184131 10 H 3.154545 3.327445 3.258540 3.708493 4.045237 11 C 2.592682 3.258745 1.789517 2.320115 2.225925 12 H 3.280845 3.709002 2.320116 2.340686 2.853987 13 H 3.183803 4.045182 2.225876 2.854124 2.097725 14 C 2.592654 3.258533 3.032332 3.981285 3.397062 15 H 3.184080 4.045251 3.397076 4.432647 3.411362 16 H 3.280589 3.708443 3.981247 4.874769 4.432593 6 7 8 9 10 6 C 0.000000 7 H 1.095685 0.000000 8 H 1.092813 1.798582 0.000000 9 C 2.592560 3.183414 3.280902 0.000000 10 H 3.258613 4.044810 3.709117 1.087396 0.000000 11 C 3.031996 3.396134 3.981249 1.416424 2.159660 12 H 3.981126 4.431857 4.875027 2.143627 2.442560 13 H 3.396303 3.409859 4.432063 2.146961 3.063276 14 C 1.789342 2.225393 2.320041 1.416369 2.159720 15 H 2.225788 2.097215 2.853841 2.146884 3.063233 16 H 2.319953 2.853653 2.340630 2.143596 2.442707 11 12 13 14 15 11 C 0.000000 12 H 1.092819 0.000000 13 H 1.095758 1.798771 0.000000 14 C 2.447918 3.414983 2.789985 0.000000 15 H 2.790067 3.838780 2.689449 1.095768 0.000000 16 H 3.414978 4.276240 3.838756 1.092776 1.798678 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 -0.000819 -1.317672 -0.401874 2 1 0 -0.000913 -1.663761 -1.432740 3 6 0 -1.224542 -0.894027 0.171810 4 1 0 -2.138831 -1.168923 -0.359917 5 1 0 -1.345554 -1.048217 1.249927 6 6 0 1.223235 -0.895411 0.172075 7 1 0 1.343802 -1.049024 1.250218 8 1 0 2.137343 -1.171888 -0.359159 9 6 0 0.000861 1.317679 -0.401858 10 1 0 0.000870 1.663683 -1.432737 11 6 0 -1.223328 0.895489 0.172052 12 1 0 -2.137372 1.171763 -0.359408 13 1 0 -1.343819 1.049507 1.250220 14 6 0 1.224589 0.893930 0.171752 15 1 0 1.345630 1.048190 1.249833 16 1 0 2.138867 1.168741 -0.359976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172761 4.4382399 2.6151324 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0895128183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS 2 RADICALS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103978764093 A.U. after 2 cycles NFock= 1 Conv=0.10D-09 -V/T= 1.0049 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=3.99D-01 Max=5.97D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.21D-02 Max=7.92D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.66D-02 Max=1.21D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.52D-03 Max=9.63D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.51D-04 Max=8.87D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.17D-05 Max=1.49D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.26D-06 Max=1.24D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=2.53D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=3.41D-08 Max=3.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.12D-09 Max=6.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.11 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 -- -1.06892 -0.94131 -0.93416 -0.80007 -0.75087 Alpha occ. eigenvalues -- -0.65100 -0.61756 -0.55699 -0.54083 -0.51874 Alpha occ. eigenvalues -- -0.48679 -0.47776 -0.44082 -0.43099 -0.42205 Alpha occ. eigenvalues -- -0.39264 -0.28044 Alpha virt. eigenvalues -- -0.00107 0.08445 0.12908 0.18441 0.19469 Alpha virt. eigenvalues -- 0.19557 0.20525 0.21511 0.21878 0.22781 Alpha virt. eigenvalues -- 0.22837 0.22878 0.23507 0.24003 0.24335 Alpha virt. eigenvalues -- 0.24604 0.24957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182582 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245674 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869055 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860786 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.182607 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866388 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869053 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.860799 0.000000 0.000000 0.000000 14 C 0.000000 4.245658 0.000000 0.000000 15 H 0.000000 0.000000 0.860793 0.000000 16 H 0.000000 0.000000 0.000000 0.869051 Mulliken charges: 1 1 C -0.182582 2 H 0.133623 3 C -0.245674 4 H 0.130945 5 H 0.139214 6 C -0.245669 7 H 0.139201 8 H 0.130948 9 C -0.182607 10 H 0.133612 11 C -0.245657 12 H 0.130947 13 H 0.139201 14 C -0.245658 15 H 0.139207 16 H 0.130949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048959 3 C 0.024486 6 C 0.024479 9 C -0.048995 11 C 0.024491 14 C 0.024497 APT charges: 1 1 C -0.338794 2 H 0.177941 3 C -0.192841 4 H 0.146935 5 H 0.126324 6 C -0.192838 7 H 0.126266 8 H 0.146943 9 C -0.338856 10 H 0.177930 11 C -0.192787 12 H 0.146936 13 H 0.126289 14 C -0.192780 15 H 0.126313 16 H 0.146939 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.160853 3 C 0.080419 6 C 0.080371 9 C -0.160925 11 C 0.080438 14 C 0.080473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.5157 Tot= 0.5157 N-N= 1.460895128183D+02 E-N=-2.502627631212D+02 KE=-2.108444049893D+01 Exact polarizability: 57.809 0.020 90.370 -0.001 0.001 35.152 Approx polarizability: 47.974 0.010 61.539 -0.001 0.001 25.836 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 --- -901.8981 -3.5951 -2.4014 -0.0082 0.4342 1.4527 Low frequencies --- 2.3495 117.2674 355.2813 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0984657 12.9239136 3.4852580 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 -- -901.8981 117.2672 355.2813 Red. masses -- 7.1898 1.9395 2.5222 Frc consts -- 3.4457 0.0157 0.1876 IR Inten -- 0.0007 0.0000 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 -0.03 0.00 0.00 0.00 -0.05 0.13 2 1 0.07 0.00 0.00 -0.16 0.00 0.00 0.00 -0.41 0.25 3 6 0.06 -0.36 -0.03 0.04 0.01 0.14 -0.06 0.13 -0.05 4 1 -0.04 -0.01 0.01 -0.04 -0.09 0.32 0.03 0.01 -0.18 5 1 0.04 0.32 0.03 0.22 0.15 0.18 -0.23 0.03 -0.07 6 6 0.06 0.36 0.03 0.04 -0.01 -0.14 0.06 0.13 -0.05 7 1 0.04 -0.32 -0.03 0.22 -0.15 -0.18 0.23 0.03 -0.07 8 1 -0.04 0.01 -0.01 -0.04 0.09 -0.32 -0.03 0.01 -0.18 9 6 -0.12 0.00 0.00 0.03 0.00 0.00 0.00 0.05 0.13 10 1 0.07 0.00 0.00 0.16 0.00 0.00 0.00 0.41 0.26 11 6 0.06 0.36 -0.03 -0.04 0.01 -0.14 -0.06 -0.13 -0.06 12 1 -0.04 0.01 0.01 0.04 -0.09 -0.32 0.03 -0.02 -0.19 13 1 0.04 -0.32 0.03 -0.22 0.15 -0.18 -0.24 -0.03 -0.08 14 6 0.06 -0.36 0.03 -0.04 -0.01 0.14 0.06 -0.13 -0.06 15 1 0.04 0.32 -0.03 -0.22 -0.15 0.18 0.24 -0.03 -0.08 16 1 -0.04 -0.01 -0.01 0.04 0.09 0.32 -0.03 -0.02 -0.19 4 5 6 A A A Frequencies -- 355.8771 387.1556 435.7962 Red. masses -- 1.7581 4.6686 4.6772 Frc consts -- 0.1312 0.4123 0.5234 IR Inten -- 1.6984 0.0000 2.7455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.10 0.15 0.00 0.00 0.00 0.22 -0.10 2 1 0.00 0.28 -0.16 0.15 0.00 0.00 0.00 0.43 -0.15 3 6 0.05 -0.04 0.08 0.17 0.20 -0.05 0.02 0.23 0.04 4 1 -0.04 -0.11 0.28 0.18 0.19 -0.06 -0.02 0.08 0.14 5 1 0.28 -0.01 0.11 0.20 0.20 -0.04 0.16 -0.10 0.04 6 6 -0.05 -0.04 0.08 0.17 -0.20 0.05 -0.02 0.23 0.04 7 1 -0.28 -0.01 0.11 0.20 -0.20 0.04 -0.16 -0.10 0.04 8 1 0.04 -0.11 0.28 0.18 -0.19 0.06 0.02 0.08 0.14 9 6 0.00 0.07 0.09 -0.15 0.00 0.00 0.00 -0.22 -0.10 10 1 0.00 0.28 0.16 -0.15 0.00 0.00 0.00 -0.43 -0.15 11 6 -0.05 -0.04 -0.08 -0.17 0.20 0.05 0.02 -0.23 0.04 12 1 0.04 -0.11 -0.28 -0.18 0.19 0.06 -0.02 -0.08 0.14 13 1 -0.28 -0.01 -0.11 -0.20 0.20 0.04 0.16 0.10 0.04 14 6 0.05 -0.04 -0.08 -0.17 -0.20 -0.05 -0.02 -0.23 0.04 15 1 0.28 -0.01 -0.11 -0.20 -0.20 -0.04 -0.16 0.10 0.04 16 1 -0.04 -0.11 -0.28 -0.18 -0.19 -0.06 0.02 -0.08 0.14 7 8 9 A A A Frequencies -- 476.7811 479.6324 806.1925 Red. masses -- 1.9229 1.9360 1.2273 Frc consts -- 0.2575 0.2624 0.4700 IR Inten -- 8.4060 9.8261 3.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.09 0.00 0.13 0.07 0.01 0.00 0.00 2 1 0.00 0.50 -0.06 0.00 0.45 -0.06 -0.08 0.00 0.00 3 6 -0.07 -0.06 0.04 -0.09 -0.05 -0.01 0.01 -0.03 0.06 4 1 0.01 -0.02 -0.12 0.01 0.00 -0.20 0.11 0.16 -0.24 5 1 -0.24 -0.16 0.00 -0.27 -0.08 -0.05 -0.28 -0.25 -0.03 6 6 0.07 -0.06 0.04 0.09 -0.05 -0.01 0.01 0.03 -0.06 7 1 0.24 -0.16 0.00 0.27 -0.08 -0.05 -0.28 0.25 0.03 8 1 -0.01 -0.02 -0.12 -0.01 0.00 -0.20 0.11 -0.17 0.25 9 6 0.00 0.11 -0.09 0.00 -0.13 0.07 0.01 0.00 0.00 10 1 0.00 0.50 0.06 0.00 -0.45 -0.06 -0.08 0.00 0.00 11 6 0.07 -0.06 -0.04 -0.09 0.05 -0.01 0.01 0.03 0.06 12 1 -0.01 -0.02 0.12 0.01 0.00 -0.20 0.11 -0.16 -0.24 13 1 0.25 -0.17 0.00 -0.27 0.08 -0.05 -0.28 0.25 -0.03 14 6 -0.07 -0.06 -0.04 0.09 0.05 -0.01 0.01 -0.03 -0.06 15 1 -0.25 -0.16 0.00 0.27 0.08 -0.05 -0.28 -0.25 0.03 16 1 0.01 -0.02 0.12 -0.01 0.00 -0.20 0.11 0.17 0.25 10 11 12 A A A Frequencies -- 811.1623 855.6806 904.4377 Red. masses -- 1.4277 1.7016 1.4517 Frc consts -- 0.5535 0.7341 0.6997 IR Inten -- 20.3514 245.3706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.15 -0.02 -0.01 0.00 0.00 2 1 0.00 0.24 -0.12 0.00 -0.49 0.20 0.21 0.00 0.00 3 6 0.06 0.02 0.03 -0.05 -0.04 -0.03 -0.04 0.00 -0.09 4 1 0.09 0.30 -0.21 -0.03 -0.28 0.07 -0.16 -0.12 0.24 5 1 -0.14 -0.22 -0.04 0.01 0.09 0.00 0.32 0.13 0.00 6 6 -0.06 0.02 0.03 0.05 -0.04 -0.03 -0.04 0.00 0.09 7 1 0.13 -0.21 -0.04 -0.01 0.09 0.00 0.32 -0.13 0.00 8 1 -0.09 0.30 -0.20 0.03 -0.28 0.08 -0.16 0.12 -0.24 9 6 0.00 0.09 0.00 0.00 0.15 0.02 0.01 0.00 0.00 10 1 0.00 -0.24 -0.12 0.00 -0.49 -0.20 -0.21 0.00 0.00 11 6 0.06 -0.02 0.03 0.05 -0.04 0.03 0.04 0.00 0.09 12 1 0.09 -0.30 -0.21 0.03 -0.28 -0.08 0.16 -0.12 -0.24 13 1 -0.14 0.22 -0.04 -0.01 0.09 0.00 -0.32 0.13 0.00 14 6 -0.06 -0.02 0.03 -0.05 -0.04 0.03 0.04 0.00 -0.09 15 1 0.13 0.21 -0.04 0.01 0.09 0.00 -0.32 -0.13 0.00 16 1 -0.09 -0.30 -0.20 -0.03 -0.28 -0.07 0.16 0.12 0.24 13 14 15 A A A Frequencies -- 968.7294 985.6059 999.2272 Red. masses -- 1.4635 1.0143 1.1863 Frc consts -- 0.8092 0.5805 0.6979 IR Inten -- 0.3008 0.0000 11.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.07 0.00 0.00 0.00 0.06 0.00 0.00 2 1 0.00 -0.53 0.17 0.04 0.00 0.00 0.07 0.00 0.00 3 6 0.00 -0.03 0.04 0.00 0.00 0.01 -0.03 -0.03 0.02 4 1 0.04 0.14 -0.12 -0.10 0.30 0.05 0.08 -0.45 0.05 5 1 -0.05 -0.23 -0.01 0.18 -0.33 -0.01 -0.05 -0.17 -0.01 6 6 0.00 -0.03 0.04 0.00 0.00 -0.01 -0.03 0.03 -0.02 7 1 0.05 -0.22 -0.01 0.18 0.33 0.01 -0.05 0.17 0.01 8 1 -0.04 0.14 -0.12 -0.10 -0.30 -0.05 0.08 0.45 -0.05 9 6 0.00 -0.11 -0.07 0.00 0.00 0.00 0.06 0.00 0.00 10 1 0.00 0.53 0.17 -0.04 0.00 0.00 0.07 0.00 0.00 11 6 0.00 0.03 0.04 0.00 0.00 -0.01 -0.03 0.03 0.02 12 1 0.04 -0.14 -0.12 0.10 0.30 -0.05 0.08 0.45 0.05 13 1 -0.05 0.22 -0.01 -0.18 -0.33 0.01 -0.05 0.17 -0.01 14 6 0.00 0.03 0.04 0.00 0.00 0.01 -0.03 -0.03 -0.02 15 1 0.05 0.23 -0.01 -0.18 0.33 -0.01 -0.05 -0.17 0.01 16 1 -0.04 -0.14 -0.12 0.10 -0.30 0.05 0.08 -0.45 -0.05 16 17 18 A A A Frequencies -- 1006.1907 1027.3714 1034.4207 Red. masses -- 1.2713 1.0809 1.4315 Frc consts -- 0.7583 0.6722 0.9025 IR Inten -- 36.2930 11.4047 1.0855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.02 0.02 2 1 0.00 0.34 -0.12 -0.20 0.00 0.00 0.00 0.01 0.01 3 6 -0.03 0.01 -0.06 0.02 0.03 0.02 -0.09 -0.01 -0.03 4 1 -0.02 -0.27 0.09 0.13 -0.15 -0.10 -0.29 0.25 0.24 5 1 0.01 0.31 0.00 -0.23 0.35 0.03 0.18 -0.07 0.01 6 6 0.03 0.01 -0.06 0.02 -0.03 -0.02 0.09 -0.01 -0.03 7 1 -0.01 0.31 0.00 -0.23 -0.35 -0.03 -0.18 -0.07 0.01 8 1 0.02 -0.27 0.09 0.13 0.15 0.10 0.29 0.25 0.24 9 6 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.02 10 1 0.00 0.34 0.12 -0.20 0.00 0.00 0.00 0.01 -0.01 11 6 0.03 0.01 0.06 0.02 -0.03 0.02 0.09 -0.01 0.03 12 1 0.02 -0.27 -0.09 0.13 0.15 -0.10 0.29 0.25 -0.24 13 1 -0.01 0.31 0.00 -0.23 -0.35 0.03 -0.18 -0.07 -0.01 14 6 -0.03 0.01 0.06 0.02 0.03 -0.02 -0.09 -0.01 0.03 15 1 0.01 0.31 0.00 -0.23 0.35 -0.03 0.18 -0.07 -0.01 16 1 -0.02 -0.27 -0.09 0.13 -0.15 0.10 -0.29 0.25 -0.24 19 20 21 A A A Frequencies -- 1065.2844 1117.8436 1165.0742 Red. masses -- 1.4299 1.0659 1.3098 Frc consts -- 0.9561 0.7847 1.0475 IR Inten -- 6.1947 0.5005 35.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 -0.04 -0.02 0.00 0.00 -0.08 2 1 0.00 -0.02 0.02 0.00 0.01 -0.04 0.00 -0.05 -0.05 3 6 0.09 0.00 0.02 0.00 0.01 0.02 -0.01 -0.05 0.03 4 1 0.24 -0.15 -0.19 0.12 -0.39 -0.01 -0.05 0.25 -0.07 5 1 -0.14 0.32 0.02 -0.06 -0.28 -0.03 -0.16 0.38 0.06 6 6 -0.09 0.00 0.01 0.00 0.01 0.02 0.01 -0.05 0.03 7 1 0.14 0.32 0.02 0.06 -0.28 -0.03 0.16 0.38 0.06 8 1 -0.24 -0.15 -0.19 -0.12 -0.39 -0.01 0.05 0.25 -0.07 9 6 0.00 -0.06 0.00 0.00 0.04 -0.02 0.00 0.00 0.08 10 1 0.00 0.02 0.02 0.00 -0.01 -0.04 0.00 -0.05 0.05 11 6 0.09 0.00 0.01 0.00 -0.01 0.02 0.01 -0.05 -0.03 12 1 0.24 0.15 -0.19 0.12 0.39 -0.01 0.05 0.25 0.07 13 1 -0.14 -0.32 0.02 -0.06 0.28 -0.03 0.16 0.38 -0.06 14 6 -0.09 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.05 -0.03 15 1 0.14 -0.32 0.02 0.06 0.28 -0.03 -0.16 0.38 -0.06 16 1 -0.24 0.15 -0.19 -0.12 0.39 -0.01 -0.05 0.25 0.07 22 23 24 A A A Frequencies -- 1184.0713 1255.2216 1257.3092 Red. masses -- 1.1848 1.0743 1.0959 Frc consts -- 0.9787 0.9973 1.0207 IR Inten -- 0.0000 0.3619 0.0180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 -0.20 0.00 0.00 0.65 0.00 0.00 -0.63 0.00 0.00 3 6 0.00 0.06 -0.01 -0.01 0.01 0.04 0.01 -0.03 -0.03 4 1 0.05 -0.33 0.08 -0.02 0.04 0.03 0.03 0.05 -0.10 5 1 0.00 -0.33 -0.06 -0.14 0.11 0.04 0.16 0.07 0.00 6 6 0.00 -0.06 0.01 -0.01 -0.01 -0.04 0.01 0.03 0.04 7 1 0.00 0.33 0.06 -0.14 -0.11 -0.04 0.19 -0.08 0.00 8 1 0.05 0.33 -0.08 -0.02 -0.04 -0.03 0.03 -0.06 0.12 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.20 0.00 0.00 0.65 0.00 0.00 0.63 0.00 0.00 11 6 0.00 0.06 0.01 -0.01 -0.01 0.04 -0.01 -0.03 0.03 12 1 -0.05 -0.33 -0.08 -0.02 -0.04 0.03 -0.03 0.05 0.10 13 1 0.00 -0.33 0.06 -0.14 -0.11 0.04 -0.16 0.07 0.00 14 6 0.00 -0.06 -0.01 -0.01 0.01 -0.04 -0.01 0.03 -0.03 15 1 0.00 0.33 -0.06 -0.13 0.11 -0.04 -0.19 -0.08 0.00 16 1 -0.05 0.33 0.08 -0.02 0.04 -0.03 -0.03 -0.06 -0.11 25 26 27 A A A Frequencies -- 1257.5928 1258.1223 1309.6367 Red. masses -- 1.2628 1.4286 1.1501 Frc consts -- 1.1767 1.3323 1.1622 IR Inten -- 12.5520 0.6220 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.07 0.00 0.04 0.11 -0.05 0.00 0.00 2 1 0.03 -0.05 -0.06 0.00 0.05 0.09 0.20 0.00 0.00 3 6 -0.01 0.04 0.03 0.03 -0.01 -0.04 -0.03 0.01 0.03 4 1 -0.11 -0.11 0.25 0.13 -0.01 -0.18 0.19 -0.08 -0.31 5 1 -0.38 -0.11 -0.05 0.42 -0.13 0.00 0.29 -0.01 0.06 6 6 0.01 0.04 0.02 -0.03 -0.01 -0.04 -0.03 -0.01 -0.03 7 1 0.36 -0.11 -0.05 -0.42 -0.13 0.00 0.29 0.01 -0.06 8 1 0.11 -0.11 0.24 -0.13 -0.01 -0.18 0.19 0.08 0.31 9 6 0.00 -0.04 0.08 0.00 -0.04 0.11 0.05 0.00 0.00 10 1 -0.03 -0.05 0.06 0.00 -0.04 0.09 -0.20 0.00 0.00 11 6 0.01 0.04 -0.03 0.03 0.01 -0.04 0.03 0.01 -0.03 12 1 0.11 -0.11 -0.26 0.12 0.02 -0.17 -0.19 -0.08 0.31 13 1 0.39 -0.11 0.05 0.40 0.14 -0.01 -0.29 -0.01 -0.06 14 6 -0.01 0.04 -0.02 -0.03 0.01 -0.04 0.03 -0.01 0.03 15 1 -0.37 -0.10 0.05 -0.41 0.14 -0.01 -0.29 0.01 0.06 16 1 -0.11 -0.11 -0.25 -0.12 0.02 -0.17 -0.19 0.08 -0.31 28 29 30 A A A Frequencies -- 1311.6780 1372.9867 1411.2285 Red. masses -- 1.0961 1.9585 2.9591 Frc consts -- 1.1111 2.1753 3.4722 IR Inten -- 45.5890 14.1020 1.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.06 0.09 0.00 -0.08 -0.12 2 1 -0.11 0.00 0.00 0.00 -0.01 0.09 0.00 -0.04 -0.10 3 6 0.03 0.00 -0.02 0.10 -0.01 -0.07 -0.15 0.06 0.09 4 1 -0.19 0.04 0.32 -0.14 0.01 0.34 0.15 -0.17 -0.31 5 1 -0.31 -0.05 -0.07 -0.23 -0.16 -0.11 0.21 -0.05 0.09 6 6 0.03 0.00 0.02 -0.10 -0.01 -0.07 0.15 0.06 0.09 7 1 -0.31 0.05 0.07 0.23 -0.16 -0.11 -0.21 -0.05 0.09 8 1 -0.19 -0.04 -0.32 0.14 0.01 0.34 -0.15 -0.17 -0.31 9 6 0.03 0.00 0.00 0.00 -0.06 0.09 0.00 -0.08 0.12 10 1 -0.11 0.00 0.00 0.00 0.01 0.09 0.00 -0.04 0.10 11 6 0.03 0.00 -0.02 0.11 0.01 -0.07 0.15 0.06 -0.09 12 1 -0.19 -0.04 0.32 -0.14 -0.01 0.34 -0.15 -0.17 0.31 13 1 -0.31 0.05 -0.07 -0.23 0.16 -0.11 -0.21 -0.05 -0.09 14 6 0.03 0.00 0.02 -0.10 0.01 -0.07 -0.15 0.06 -0.09 15 1 -0.31 -0.05 0.07 0.23 0.16 -0.11 0.20 -0.05 -0.09 16 1 -0.19 0.04 -0.32 0.14 -0.01 0.34 0.15 -0.17 0.31 31 32 33 A A A Frequencies -- 1446.0749 1580.5030 2687.0001 Red. masses -- 3.6649 10.1913 1.0827 Frc consts -- 4.5154 14.9993 4.6057 IR Inten -- 2.6292 0.0000 9.3022 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 0.01 2 1 -0.21 0.00 0.00 0.16 0.00 0.00 0.00 -0.06 -0.17 3 6 -0.13 -0.05 0.04 0.26 -0.07 -0.09 -0.02 0.00 -0.04 4 1 -0.13 0.24 -0.01 0.11 0.01 -0.01 0.26 0.07 0.13 5 1 0.04 0.29 0.09 -0.09 -0.01 -0.09 -0.06 -0.06 0.40 6 6 -0.13 0.05 -0.04 0.26 0.07 0.09 0.01 0.00 -0.04 7 1 0.04 -0.29 -0.09 -0.09 0.01 0.09 0.06 -0.05 0.36 8 1 -0.13 -0.24 0.01 0.11 -0.01 0.01 -0.23 0.07 0.12 9 6 0.28 0.00 0.00 0.50 0.00 0.00 0.00 0.00 -0.01 10 1 -0.21 0.00 0.00 -0.16 0.00 0.00 0.00 -0.06 0.17 11 6 -0.13 0.05 0.04 -0.26 -0.07 0.09 0.02 0.00 0.04 12 1 -0.13 -0.24 -0.01 -0.11 0.01 0.01 -0.26 0.07 -0.13 13 1 0.04 -0.29 0.09 0.09 -0.01 0.09 0.06 -0.06 -0.40 14 6 -0.13 -0.05 -0.04 -0.26 0.07 -0.09 -0.01 0.00 0.04 15 1 0.04 0.29 -0.10 0.09 0.01 -0.09 -0.06 -0.05 -0.37 16 1 -0.13 0.24 0.01 -0.11 -0.01 -0.01 0.24 0.07 -0.12 34 35 36 A A A Frequencies -- 2688.4291 2702.9173 2704.0992 Red. masses -- 1.0878 1.0876 1.0937 Frc consts -- 4.6323 4.6815 4.7117 IR Inten -- 0.0166 78.4913 12.7229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.07 0.19 0.00 0.00 0.01 3 6 0.01 0.00 0.04 0.02 0.00 0.04 -0.01 0.00 -0.04 4 1 -0.24 -0.07 -0.12 -0.27 -0.08 -0.14 0.25 0.07 0.13 5 1 0.06 0.06 -0.38 0.06 0.06 -0.38 -0.06 -0.06 0.36 6 6 0.02 0.00 -0.04 -0.02 0.00 0.04 -0.02 0.00 0.04 7 1 0.07 -0.06 0.41 -0.06 0.05 -0.34 -0.07 0.06 -0.40 8 1 -0.26 0.08 0.13 0.25 -0.07 -0.12 0.28 -0.08 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 -0.07 0.19 0.00 0.00 0.01 11 6 -0.01 0.00 -0.04 0.02 0.00 0.04 -0.01 0.00 -0.04 12 1 0.24 -0.07 0.12 -0.27 0.08 -0.14 0.25 -0.08 0.13 13 1 -0.06 0.06 0.38 0.06 -0.06 -0.38 -0.06 0.06 0.36 14 6 -0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 0.04 15 1 -0.07 -0.06 -0.41 -0.06 -0.05 -0.34 -0.07 -0.06 -0.40 16 1 0.27 0.08 -0.13 0.24 0.07 -0.12 0.28 0.08 -0.14 37 38 39 A A A Frequencies -- 2747.2249 2749.9242 2752.6877 Red. masses -- 1.0574 1.0488 1.0675 Frc consts -- 4.7021 4.6728 4.7658 IR Inten -- 105.7397 0.1079 55.8967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.04 2 1 0.00 0.13 0.38 0.00 -0.01 -0.02 0.00 0.19 0.52 3 6 -0.02 -0.01 0.00 -0.03 -0.01 0.01 0.01 0.01 -0.01 4 1 0.32 0.09 0.18 0.33 0.09 0.19 -0.15 -0.04 -0.09 5 1 0.01 0.02 -0.19 0.03 0.04 -0.29 -0.03 -0.03 0.24 6 6 0.02 -0.01 0.00 -0.03 0.01 -0.01 -0.01 0.01 -0.01 7 1 -0.01 0.02 -0.18 0.03 -0.04 0.29 0.03 -0.03 0.25 8 1 -0.30 0.09 0.17 0.34 -0.10 -0.20 0.15 -0.05 -0.09 9 6 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.04 10 1 0.00 0.13 -0.38 0.00 -0.01 0.01 0.00 0.19 -0.52 11 6 0.02 -0.01 0.00 0.03 -0.01 -0.01 -0.01 0.01 0.01 12 1 -0.32 0.09 -0.18 -0.33 0.09 -0.19 0.14 -0.04 0.09 13 1 -0.01 0.02 0.19 -0.03 0.04 0.29 0.03 -0.03 -0.24 14 6 -0.02 -0.01 0.00 0.03 0.01 0.01 0.02 0.01 0.01 15 1 0.01 0.02 0.18 -0.03 -0.04 -0.29 -0.03 -0.03 -0.25 16 1 0.30 0.09 -0.17 -0.34 -0.10 0.20 -0.16 -0.05 0.10 40 41 42 A A A Frequencies -- 2755.6148 2757.8560 2763.3598 Red. masses -- 1.0466 1.0632 1.0627 Frc consts -- 4.6822 4.7644 4.7811 IR Inten -- 152.7096 35.9813 90.2683 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.03 2 1 0.00 0.00 -0.01 0.00 0.17 0.48 0.00 0.15 0.41 3 6 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.02 4 1 -0.33 -0.10 -0.20 0.26 0.08 0.15 -0.20 -0.06 -0.12 5 1 -0.03 -0.04 0.31 0.01 0.01 -0.12 -0.04 -0.04 0.30 6 6 0.03 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.00 -0.02 7 1 -0.03 0.04 -0.31 -0.01 0.01 -0.13 0.04 -0.04 0.31 8 1 -0.32 0.09 0.19 -0.27 0.08 0.16 0.20 -0.06 -0.12 9 6 0.01 0.00 0.00 0.00 0.01 -0.04 0.00 0.01 -0.03 10 1 0.00 0.00 0.00 0.00 -0.17 0.48 0.00 -0.15 0.41 11 6 0.03 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.00 -0.02 12 1 -0.33 0.10 -0.19 0.26 -0.08 0.15 -0.20 0.06 -0.12 13 1 -0.03 0.04 0.31 0.00 -0.01 -0.12 -0.04 0.04 0.30 14 6 0.03 0.01 0.01 0.02 0.01 0.00 -0.02 0.00 -0.02 15 1 -0.03 -0.04 -0.30 -0.01 -0.01 -0.13 0.04 0.04 0.31 16 1 -0.32 -0.09 0.19 -0.27 -0.08 0.16 0.20 0.06 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 399.51980 406.63444 690.11466 X 1.00000 -0.00272 0.00001 Y 0.00272 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21679 0.21300 0.12551 Rotational constants (GHZ): 4.51728 4.43824 2.61513 1 imaginary frequencies ignored. Zero-point vibrational energy 342781.2 (Joules/Mol) 81.92668 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 168.72 511.17 512.03 557.03 627.01 (Kelvin) 685.98 690.08 1159.93 1167.08 1231.13 1301.28 1393.78 1418.07 1437.66 1447.68 1478.16 1488.30 1532.70 1608.33 1676.28 1703.61 1805.98 1808.99 1809.39 1810.16 1884.27 1887.21 1975.42 2030.44 2080.58 2273.99 3865.99 3868.04 3888.89 3890.59 3952.64 3956.52 3960.50 3964.71 3967.93 3975.85 Zero-point correction= 0.130558 (Hartree/Particle) Thermal correction to Energy= 0.136560 Thermal correction to Enthalpy= 0.137504 Thermal correction to Gibbs Free Energy= 0.101497 Sum of electronic and zero-point Energies= 0.234537 Sum of electronic and thermal Energies= 0.240538 Sum of electronic and thermal Enthalpies= 0.241483 Sum of electronic and thermal Free Energies= 0.205476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.692 23.444 75.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.219 Vibrational 83.915 17.483 10.434 Vibration 1 0.608 1.935 3.145 Vibration 2 0.731 1.564 1.143 Vibration 3 0.731 1.563 1.140 Vibration 4 0.756 1.498 1.011 Vibration 5 0.796 1.392 0.840 Vibration 6 0.833 1.302 0.719 Vibration 7 0.836 1.295 0.711 Q Log10(Q) Ln(Q) Total Bot 0.206390D-46 -46.685311 -107.496900 Total V=0 0.232967D+14 13.367295 30.779334 Vib (Bot) 0.589134D-59 -59.229786 -136.381623 Vib (Bot) 1 0.174376D+01 0.241486 0.556042 Vib (Bot) 2 0.517517D+00 -0.286076 -0.658714 Vib (Bot) 3 0.516448D+00 -0.286974 -0.660781 Vib (Bot) 4 0.464660D+00 -0.332865 -0.766449 Vib (Bot) 5 0.398003D+00 -0.400114 -0.921296 Vib (Bot) 6 0.351750D+00 -0.453766 -1.044835 Vib (Bot) 7 0.348807D+00 -0.457414 -1.053235 Vib (V=0) 0.664996D+01 0.822819 1.894611 Vib (V=0) 1 0.231403D+01 0.364368 0.838989 Vib (V=0) 2 0.121960D+01 0.086217 0.198523 Vib (V=0) 3 0.121883D+01 0.085944 0.197892 Vib (V=0) 4 0.118258D+01 0.072829 0.167694 Vib (V=0) 5 0.113907D+01 0.056549 0.130209 Vib (V=0) 6 0.111133D+01 0.045844 0.105560 Vib (V=0) 7 0.110964D+01 0.045184 0.104040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.119861D+06 5.078678 11.694089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000741 -0.000026496 0.000007590 2 1 0.000001226 0.000001778 -0.000001034 3 6 -0.000007533 -0.000020379 0.000008937 4 1 -0.000002946 0.000003723 0.000001925 5 1 -0.000003039 0.000007428 -0.000019281 6 6 0.000036795 0.000050267 -0.000015863 7 1 0.000005826 -0.000017666 0.000052059 8 1 -0.000004168 0.000002251 -0.000008794 9 6 -0.000018476 -0.000062052 0.000014838 10 1 0.000004031 0.000005819 -0.000010265 11 6 -0.000003871 0.000031284 -0.000027016 12 1 0.000005361 0.000007884 0.000011513 13 1 0.000005759 -0.000000127 -0.000000824 14 6 -0.000020702 0.000009242 -0.000007081 15 1 0.000001854 -0.000002820 0.000004846 16 1 0.000000623 0.000009864 -0.000011550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062052 RMS 0.000018511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040392 RMS 0.000008461 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10283 0.00224 0.00491 0.00772 0.01233 Eigenvalues --- 0.01530 0.01577 0.01830 0.02662 0.02775 Eigenvalues --- 0.03108 0.03486 0.03750 0.04307 0.05095 Eigenvalues --- 0.05721 0.06182 0.06304 0.07453 0.07473 Eigenvalues --- 0.08009 0.08291 0.08563 0.09740 0.10507 Eigenvalues --- 0.10879 0.10943 0.14992 0.21641 0.22676 Eigenvalues --- 0.23596 0.23884 0.26070 0.26305 0.26669 Eigenvalues --- 0.27047 0.27326 0.28541 0.38488 0.43721 Eigenvalues --- 0.47565 0.58468 Eigenvectors required to have negative eigenvalues: R7 R11 R2 R3 R14 1 -0.24697 0.24670 0.19704 -0.19700 0.19255 R15 D17 D23 A10 A15 1 -0.19247 0.18781 0.18773 -0.18080 0.18076 Angle between quadratic step and forces= 63.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026560 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00000 0.00000 0.00001 0.00001 2.05492 R2 2.67654 0.00001 0.00000 0.00000 0.00000 2.67653 R3 2.67650 0.00003 0.00000 0.00003 0.00003 2.67653 R4 5.96123 0.00001 0.00000 -0.00012 -0.00012 5.96111 R5 2.06510 0.00000 0.00000 -0.00004 -0.00004 2.06507 R6 2.07074 -0.00001 0.00000 -0.00007 -0.00007 2.07067 R7 4.20639 0.00000 0.00000 -0.00011 -0.00011 4.20628 R8 5.39325 -0.00001 0.00000 -0.00005 -0.00005 5.39320 R9 2.07054 0.00002 0.00000 0.00013 0.00013 2.07067 R10 2.06512 0.00000 0.00000 -0.00005 -0.00005 2.06507 R11 4.20538 0.00002 0.00000 0.00090 0.00090 4.20628 R12 5.39262 0.00001 0.00000 0.00058 0.00058 5.39320 R13 2.05488 0.00001 0.00000 0.00004 0.00004 2.05492 R14 2.67665 -0.00004 0.00000 -0.00012 -0.00012 2.67653 R15 2.67655 0.00002 0.00000 -0.00002 -0.00002 2.67653 R16 2.06513 -0.00001 0.00000 -0.00006 -0.00006 2.06507 R17 2.07068 0.00000 0.00000 -0.00001 -0.00001 2.07067 R18 2.07070 0.00000 0.00000 -0.00003 -0.00003 2.07067 R19 2.06505 0.00001 0.00000 0.00002 0.00002 2.06507 A1 2.07043 0.00000 0.00000 -0.00002 -0.00002 2.07040 A2 2.07045 0.00000 0.00000 -0.00005 -0.00005 2.07040 A3 1.56180 0.00000 0.00000 -0.00020 -0.00020 1.56160 A4 2.08677 0.00000 0.00000 0.00006 0.00006 2.08683 A5 1.42037 -0.00001 0.00000 0.00012 0.00012 1.42048 A6 1.42043 0.00000 0.00000 0.00006 0.00006 1.42048 A7 2.03815 0.00000 0.00000 0.00008 0.00008 2.03824 A8 2.03962 0.00000 0.00000 0.00001 0.00001 2.03963 A9 1.92936 0.00000 0.00000 0.00009 0.00009 1.92946 A10 0.92058 0.00000 0.00000 0.00015 0.00015 0.92073 A11 0.88459 0.00000 0.00000 0.00005 0.00005 0.88464 A12 2.03985 -0.00001 0.00000 -0.00022 -0.00022 2.03963 A13 2.03811 0.00001 0.00000 0.00012 0.00012 2.03824 A14 1.92924 0.00001 0.00000 0.00021 0.00021 1.92946 A15 0.92083 0.00000 0.00000 -0.00010 -0.00010 0.92073 A16 0.88470 -0.00001 0.00000 -0.00006 -0.00006 0.88464 A17 2.07028 0.00000 0.00000 0.00012 0.00012 2.07040 A18 2.07046 0.00000 0.00000 -0.00005 -0.00005 2.07040 A19 2.08686 0.00000 0.00000 -0.00003 -0.00003 2.08683 A20 0.91407 0.00000 0.00000 0.00006 0.00006 0.91413 A21 2.09895 0.00000 0.00000 -0.00019 -0.00019 2.09876 A22 1.20278 0.00000 0.00000 -0.00014 -0.00014 1.20265 A23 2.03811 0.00000 0.00000 0.00013 0.00013 2.03824 A24 2.03960 0.00000 0.00000 0.00003 0.00003 2.03963 A25 1.92944 0.00000 0.00000 0.00001 0.00001 1.92946 A26 2.09874 0.00000 0.00000 0.00002 0.00002 2.09876 A27 1.20274 0.00000 0.00000 -0.00009 -0.00009 1.20265 A28 2.03954 0.00000 0.00000 0.00009 0.00009 2.03963 A29 2.03819 0.00001 0.00000 0.00004 0.00004 2.03824 A30 1.92934 0.00000 0.00000 0.00012 0.00012 1.92946 D1 0.26021 0.00000 0.00000 0.00028 0.00028 0.26049 D2 2.60113 0.00001 0.00000 0.00055 0.00055 2.60168 D3 3.04537 0.00000 0.00000 0.00024 0.00024 3.04561 D4 -0.89689 0.00000 0.00000 0.00051 0.00051 -0.89639 D5 1.73777 0.00000 0.00000 0.00011 0.00011 1.73788 D6 -2.20449 0.00000 0.00000 0.00038 0.00038 -2.20411 D7 -2.60181 0.00000 0.00000 0.00013 0.00013 -2.60168 D8 -0.26085 0.00001 0.00000 0.00036 0.00036 -0.26049 D9 0.89622 0.00000 0.00000 0.00016 0.00016 0.89639 D10 -3.04601 0.00001 0.00000 0.00040 0.00040 -3.04561 D11 2.20379 0.00000 0.00000 0.00032 0.00032 2.20411 D12 -1.73844 0.00000 0.00000 0.00055 0.00055 -1.73788 D13 -3.14128 0.00000 0.00000 -0.00031 -0.00031 3.14159 D14 1.06365 -0.00001 0.00000 -0.00031 -0.00031 1.06334 D15 -1.06301 -0.00001 0.00000 -0.00033 -0.00033 -1.06334 D16 1.99325 0.00000 0.00000 -0.00013 -0.00013 1.99313 D17 2.44696 0.00000 0.00000 -0.00020 -0.00020 2.44676 D18 -1.90208 0.00000 0.00000 0.00012 0.00012 -1.90196 D19 -1.44837 0.00000 0.00000 0.00005 0.00005 -1.44832 D20 -1.22817 -0.00001 0.00000 -0.00030 -0.00030 -1.22847 D21 -3.14129 0.00000 0.00000 -0.00030 -0.00030 3.14159 D22 -1.99329 0.00001 0.00000 0.00016 0.00016 -1.99313 D23 -2.44690 0.00001 0.00000 0.00014 0.00014 -2.44676 D24 1.90199 0.00001 0.00000 -0.00003 -0.00003 1.90196 D25 1.44838 0.00000 0.00000 -0.00006 -0.00006 1.44832 D26 1.22876 0.00001 0.00000 -0.00029 -0.00029 1.22847 D27 -3.14136 0.00000 0.00000 -0.00024 -0.00024 3.14159 D28 -1.39419 0.00000 0.00000 -0.00007 -0.00007 -1.39425 D29 1.39422 0.00000 0.00000 0.00003 0.00003 1.39425 D30 2.28309 0.00000 0.00000 0.00011 0.00011 2.28319 D31 -0.26057 0.00000 0.00000 0.00009 0.00009 -0.26049 D32 -2.60155 0.00000 0.00000 -0.00012 -0.00012 -2.60168 D33 -0.50193 0.00000 0.00000 0.00001 0.00001 -0.50192 D34 -3.04560 0.00000 0.00000 -0.00001 -0.00001 -3.04561 D35 0.89661 0.00000 0.00000 -0.00022 -0.00022 0.89639 D36 -2.28364 0.00001 0.00000 0.00045 0.00045 -2.28319 D37 2.60117 0.00000 0.00000 0.00051 0.00051 2.60168 D38 0.26033 0.00000 0.00000 0.00016 0.00016 0.26049 D39 0.50135 0.00001 0.00000 0.00058 0.00058 0.50193 D40 -0.89703 0.00001 0.00000 0.00064 0.00064 -0.89639 D41 3.04532 0.00000 0.00000 0.00029 0.00029 3.04561 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-4.131228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4164 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4163 -DE/DX = 0.0 ! ! R4 R(1,10) 3.1545 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0928 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0958 -DE/DX = 0.0 ! ! R7 R(5,11) 2.2259 -DE/DX = 0.0 ! ! R8 R(5,12) 2.854 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0957 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R11 R(7,14) 2.2254 -DE/DX = 0.0 ! ! R12 R(7,16) 2.8537 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0874 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4164 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4164 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0928 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0958 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0958 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6267 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.6281 -DE/DX = 0.0 ! ! A3 A(2,1,10) 89.4845 -DE/DX = 0.0 ! ! A4 A(3,1,6) 119.563 -DE/DX = 0.0 ! ! A5 A(3,1,10) 81.3811 -DE/DX = 0.0 ! ! A6 A(6,1,10) 81.3844 -DE/DX = 0.0 ! ! A7 A(1,3,4) 116.7777 -DE/DX = 0.0 ! ! A8 A(1,3,5) 116.8614 -DE/DX = 0.0 ! ! A9 A(4,3,5) 110.5444 -DE/DX = 0.0 ! ! A10 A(3,5,11) 52.7452 -DE/DX = 0.0 ! ! A11 A(3,5,12) 50.6831 -DE/DX = 0.0 ! ! A12 A(1,6,7) 116.875 -DE/DX = 0.0 ! ! A13 A(1,6,8) 116.7753 -DE/DX = 0.0 ! ! A14 A(7,6,8) 110.5375 -DE/DX = 0.0 ! ! A15 A(6,7,14) 52.7597 -DE/DX = 0.0 ! ! A16 A(6,7,16) 50.6895 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.6184 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.6284 -DE/DX = 0.0 ! ! A19 A(11,9,14) 119.5683 -DE/DX = 0.0 ! ! A20 A(1,10,9) 52.3724 -DE/DX = 0.0 ! ! A21 A(5,11,9) 120.2609 -DE/DX = 0.0 ! ! A22 A(5,11,13) 68.9143 -DE/DX = 0.0 ! ! A23 A(9,11,12) 116.7752 -DE/DX = 0.0 ! ! A24 A(9,11,13) 116.8605 -DE/DX = 0.0 ! ! A25 A(12,11,13) 110.5489 -DE/DX = 0.0 ! ! A26 A(7,14,9) 120.2488 -DE/DX = 0.0 ! ! A27 A(7,14,15) 68.9119 -DE/DX = 0.0 ! ! A28 A(9,14,15) 116.8573 -DE/DX = 0.0 ! ! A29 A(9,14,16) 116.7799 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.5429 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 14.9088 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 149.0338 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 174.4868 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -51.3882 -DE/DX = 0.0 ! ! D5 D(10,1,3,4) 99.5669 -DE/DX = 0.0 ! ! D6 D(10,1,3,5) -126.3082 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -149.0725 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -14.9456 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 51.3498 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -174.5233 -DE/DX = 0.0 ! ! D11 D(10,1,6,7) 126.2678 -DE/DX = 0.0 ! ! D12 D(10,1,6,8) -99.6052 -DE/DX = 0.0 ! ! D13 D(2,1,10,9) 180.0179 -DE/DX = 0.0 ! ! D14 D(3,1,10,9) 60.9427 -DE/DX = 0.0 ! ! D15 D(6,1,10,9) -60.9059 -DE/DX = 0.0 ! ! D16 D(1,3,5,11) 114.2049 -DE/DX = 0.0 ! ! D17 D(1,3,5,12) 140.2005 -DE/DX = 0.0 ! ! D18 D(4,3,5,11) -108.9812 -DE/DX = 0.0 ! ! D19 D(4,3,5,12) -82.9856 -DE/DX = 0.0 ! ! D20 D(3,5,11,9) -70.3691 -DE/DX = 0.0 ! ! D21 D(3,5,11,13) 180.0175 -DE/DX = 0.0 ! ! D22 D(1,6,7,14) -114.2071 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -140.1968 -DE/DX = 0.0 ! ! D24 D(8,6,7,14) 108.9759 -DE/DX = 0.0 ! ! D25 D(8,6,7,16) 82.9862 -DE/DX = 0.0 ! ! D26 D(6,7,14,9) 70.4025 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 180.0135 -DE/DX = 0.0 ! ! D28 D(11,9,10,1) -79.8811 -DE/DX = 0.0 ! ! D29 D(14,9,10,1) 79.8828 -DE/DX = 0.0 ! ! D30 D(10,9,11,5) 130.8113 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -14.9298 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -149.0581 -DE/DX = 0.0 ! ! D33 D(14,9,11,5) -28.7587 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) -174.4999 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) 51.3719 -DE/DX = 0.0 ! ! D36 D(10,9,14,7) -130.8429 -DE/DX = 0.0 ! ! D37 D(10,9,14,15) 149.036 -DE/DX = 0.0 ! ! D38 D(10,9,14,16) 14.9157 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) 28.7251 -DE/DX = 0.0 ! ! D40 D(11,9,14,15) -51.396 -DE/DX = 0.0 ! ! D41 D(11,9,14,16) 174.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H10|SJ1815|04-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2375963269,-0.5275182161,0.2110954715|H,1.941 8289287,-0.8414911503,-0.5556768013|C,0.173192957,-1.3974951491,0.5520 794473|H,0.255806927,-2.4330536939,0.2129347197|H,-0.1854900866,-1.359 1699463,1.5867930389|C,1.1383384635,0.851708529,0.5175462269|H,0.87432 03092,1.1122613444,1.5485324595|H,1.9422099127,1.4960858512,0.15311616 41|C,-0.9344479183,0.3866127725,-0.9685924238|H,-0.8007621034,0.312393 3599,-2.0451843011|C,-1.3017840599,-0.7766506094,-0.2487731717|H,-1.67 35905759,-1.6210720831,-0.8344066009|H,-1.9143825679,-0.6311086313,0.6 480134878|C,-0.3362097562,1.4725148117,-0.2837357729|H,-0.8538393518,1 .8401041123,0.609373666|H,0.0134239751,2.3078585486,-0.8953864302||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1039788|RMSD=1.038e-010|RMSF=1.85 1e-005|ZeroPoint=0.1305585|Thermal=0.1365596|Dipole=-0.0824359,0.03823 74,0.1814231|DipoleDeriv=-0.667625,0.3089694,-0.3267338,0.3112547,-0.0 674221,0.1348525,-0.1730113,0.0688909,-0.2813346,0.3016265,-0.1025386, 0.0647758,-0.1047737,0.1048832,-0.026768,-0.0804501,0.0355579,0.127311 8,-0.1012323,-0.0501797,0.0295274,-0.2640606,-0.2550999,-0.1184252,0.2 136035,-0.0137236,-0.2221897,0.114533,-0.0014143,0.0038038,-0.0162158, 0.1986733,-0.0070331,0.0354354,0.0327981,0.1275982,0.1090135,0.0333613 ,-0.017282,-0.0189624,0.0956669,-0.0036007,-0.0228554,-0.0456665,0.174 2926,-0.0222402,-0.1905833,0.1090242,0.0268864,-0.3333022,0.0627422,0. 1542942,-0.140366,-0.222973,0.0948322,-0.0320899,-0.0076659,0.0205531, 0.1115239,0.0164721,0.0176283,0.0499808,0.1724432,0.1676343,0.033835,0 .0064015,0.048992,0.1444244,0.0011306,-0.0010258,-0.0490578,0.1287706, -0.6066299,0.2844189,-0.2236465,0.2819698,-0.0556444,0.0894855,-0.3772 888,0.1555086,-0.3542927,0.1770648,-0.0497582,0.022763,-0.0475026,0.08 06151,-0.0063941,0.1679684,-0.0687585,0.2761114,-0.0327375,-0.2184715, 0.2156952,0.0441524,-0.3260187,-0.0137757,0.0692273,-0.0288517,-0.2196 055,0.1522994,-0.0063592,0.0247186,0.0417138,0.1697058,0.024239,0.0188 701,0.0457053,0.1188036,0.1473394,0.000479,-0.0264507,-0.0009342,0.095 0869,0.0188414,-0.0625242,-0.0380253,0.136441,-0.0971996,-0.0158467,0. 1577231,-0.2819014,-0.2635716,-0.1426034,0.074721,-0.0290934,-0.217568 2,0.1196232,-0.026847,-0.0309981,-0.0257278,0.1244154,0.0068094,-0.014 6345,0.072137,0.1349,0.1435455,0.0331096,-0.0017122,-0.015358,0.176078 7,-0.0359507,-0.0200149,-0.0470146,0.1211941|Polar=76.186873,-7.575413 4,60.9236022,20.2449617,-8.8692464,46.2203055|HyperPolar=-12.6999493,7 .7147346,-1.3977715,-1.764363,6.7318681,-5.2337856,-3.22925,2.3675727, -0.49969,22.359361|PG=C01 [X(C6H10)]|NImag=1||0.46062901,0.07270278,0. 60541467,-0.15449593,0.06132662,0.31124320,-0.11332124,0.03580526,0.08 139678,0.13597736,0.03581116,-0.04870117,-0.03642850,-0.03659211,0.071 29363,0.08140894,-0.03644370,-0.13043138,-0.11490968,0.05062072,0.1401 6953,-0.17677709,-0.03719448,0.06204326,-0.02267106,-0.01491951,0.0204 0823,0.22817790,-0.15861556,-0.17839577,0.05036674,-0.00408652,0.00286 333,0.00201460,0.15233838,0.51057874,0.08265929,0.06853412,-0.08606700 ,0.02482162,0.01084415,-0.00451792,-0.17943780,-0.00085102,0.35651427, -0.00340577,-0.02778503,-0.00445240,-0.00092385,-0.00028255,-0.0010886 8,-0.03036646,0.01597250,0.00753023,0.04562950,-0.01117827,-0.03089149 ,-0.00355041,-0.00009730,0.00002927,0.00058593,0.01010498,-0.19952925, -0.05583970,-0.01046384,0.24725553,-0.00090892,0.00173574,0.00489104,- 0.00060918,0.00102684,-0.00037326,0.00853847,-0.05565347,-0.05379855,- 0.00700886,0.06441471,0.05782292,-0.02208509,-0.01779721,0.02542777,-0 .00019220,-0.00209948,0.00264310,-0.03208703,0.00275342,0.05866332,0.0 0240887,0.00205019,0.00507726,0.06783119,-0.00891450,0.00662335,0.0172 3787,-0.00222698,-0.00059740,-0.00086556,-0.00701411,-0.03677898,-0.00 856384,0.00745433,-0.00467915,-0.02053114,0.00210928,0.04007035,0.0116 6222,0.00157101,-0.01316484,0.00147515,-0.00005526,0.00100398,0.070370 41,-0.00792691,-0.19494738,0.00568914,-0.00754090,-0.01142436,-0.07152 215,0.00263449,0.23909349,-0.07968405,-0.06740445,0.00793382,0.0004621 1,0.01772986,0.01208235,0.06590822,-0.01858560,0.00844392,-0.00184691, -0.00146427,0.00048944,-0.00602640,0.00298081,-0.00372309,0.22181765,0 .05427544,-0.28006131,-0.07525715,0.00692334,-0.02111702,-0.01581446,- 0.10383601,-0.05099308,-0.01606877,-0.00057385,-0.00150089,0.00135822, 0.00644565,-0.00442685,0.00454526,0.14686694,0.52100195,0.00581936,-0. 10139329,-0.08150842,0.00901089,-0.02523024,-0.00368968,0.01957140,0.0 0677922,0.01185422,0.00252502,-0.00021034,0.00143031,-0.00234447,0.001 30415,-0.00169777,-0.12541477,0.12488558,0.35259482,0.00645249,0.01811 571,0.00434806,0.00179553,-0.00032333,0.00244923,-0.00998008,-0.000762 61,-0.00244655,0.00015840,-0.00002997,0.00014197,0.00084091,-0.0007938 7,0.00033241,-0.03135954,-0.00663526,0.04510380,0.05007817,0.00906967, -0.02282822,-0.03015836,-0.00023596,-0.00260388,-0.00122475,0.00262701 ,-0.00055159,0.00074240,0.00025734,-0.00004491,0.00013492,-0.00063464, -0.00053100,-0.00011264,0.00341702,-0.03868062,-0.04075372,-0.01451566 ,0.05948333,0.00645450,-0.00947054,-0.01224858,0.00105620,-0.00093444, 0.00102611,-0.00584629,-0.00045281,-0.00161492,0.00032257,-0.00012615, 0.00019041,0.00032395,-0.00012975,0.00043747,0.05246480,-0.04959274,-0 .19379349,-0.04884323,0.05488519,0.23747988,0.00158660,-0.00641972,-0. 00029205,-0.00025852,0.00052487,-0.00118886,-0.00063653,-0.00028688,0. 00192105,0.00012632,-0.00009765,0.00001891,-0.00005804,-0.00023340,0.0 0032254,-0.13126962,-0.08517317,0.04869293,-0.00577033,-0.00564554,0.0 0947902,0.16090613,-0.02299194,-0.03574695,0.00697060,0.00034749,-0.00 065774,0.00038882,0.00053241,-0.00277486,-0.00158286,-0.00040882,-0.00 035444,0.00011404,0.00004603,0.00016671,-0.00014683,-0.07928229,-0.095 87738,0.03492870,-0.00011311,0.00408097,0.00066942,0.09833792,0.128749 76,-0.00125295,0.00058980,0.00474824,-0.00117481,-0.00026460,-0.000350 87,-0.00064199,-0.00117802,0.00149119,-0.00005965,-0.00008088,0.000041 13,0.00000164,-0.00019302,0.00019597,0.04910707,0.03412762,-0.05653618 ,0.01833212,0.01011987,-0.01201078,-0.05517130,-0.04216276,0.06105697, -0.03859206,-0.02539810,-0.01733387,0.00155180,-0.00048947,-0.00052906 ,0.04140462,0.01048995,0.00328526,-0.00201575,0.00060653,-0.00098481,- 0.00382289,0.00163482,-0.00239223,-0.05200393,0.03305014,-0.02718994,0 .00346459,-0.00061623,0.00234385,0.00084254,0.00000360,0.00081142,0.26 332052,-0.02527284,-0.08613606,0.00886290,-0.00046250,0.00063095,0.000 20794,0.12187533,-0.00949987,0.04002425,-0.00271837,0.00138880,-0.0020 5713,-0.00757210,0.00434256,-0.00552477,-0.07865146,0.08276451,-0.0315 5956,0.00860197,-0.00276817,0.00553629,0.00334605,-0.00140282,0.002149 69,0.15994681,0.56677985,-0.01019842,0.00581829,-0.00437127,0.00152872 ,-0.00066912,-0.00042813,-0.02338132,0.01063672,-0.01234450,0.00045498 ,-0.00028831,0.00057184,0.00056476,-0.00051046,0.00052223,-0.02132316, 0.00675871,-0.01120621,0.00049811,0.00003587,0.00034326,0.00043089,-0. 00007928,0.00050401,0.00902070,-0.00514448,0.54701345,0.00082362,-0.00 017207,0.00007667,-0.00027757,0.00013344,-0.00018717,-0.00297514,-0.00 027933,-0.00002656,0.00004147,-0.00000218,0.00000171,0.00048616,-0.000 19675,0.00015626,-0.00172043,0.00191345,-0.00005219,0.00045592,-0.0002 1066,0.00014972,0.00003163,-0.00003256,-0.00004446,-0.04237329,0.00446 954,0.02264084,0.02858898,-0.00013590,0.00048914,-0.00003250,0.0001263 7,-0.00001282,0.00008516,0.00070868,-0.00015372,-0.00000411,-0.0000230 9,0.00000226,0.00006243,-0.00018176,0.00006356,-0.00005707,0.00091344, -0.00144086,0.00004177,-0.00022885,0.00009305,-0.00007528,-0.00001436, 0.00000780,-0.00004732,0.00447464,-0.03488726,-0.01256899,0.01085373,0 .05037999,0.00213201,-0.00091504,0.00044204,-0.00064136,0.00027989,0.0 0034697,0.00003609,0.00083494,-0.00032161,-0.00006552,0.00014184,-0.00 010807,0.00006704,0.00003326,-0.00004196,-0.00058982,-0.00059289,-0.00 030026,0.00002306,-0.00007297,-0.00003986,-0.00014910,-0.00005288,-0.0 0010348,0.02262395,-0.01256478,-0.21519462,-0.02594903,0.01447441,0.26 847418,-0.05833373,-0.05886705,-0.00199351,-0.00104892,0.00049155,-0.0 0037397,0.07429543,0.00132505,0.02522702,-0.01088906,0.01093370,-0.005 55364,-0.01249073,0.00775099,-0.01557573,-0.03478185,0.03597630,-0.010 87004,0.00364718,-0.00110418,0.00251312,0.00145902,-0.00031880,0.00082 874,-0.09964303,-0.13440344,0.06389610,0.00599425,-0.00880537,0.007229 03,0.23366031,0.03784371,0.07273198,-0.00629290,0.00044892,-0.00071103 ,0.00184668,-0.12134891,-0.03044451,-0.03417431,0.01730263,-0.01208491 ,0.00850897,0.01231446,-0.00374802,0.01160546,0.04371505,-0.05722827,0 .01546676,-0.00608721,0.00176862,-0.00338039,-0.00161127,0.00078990,-0 .00148802,-0.04184053,-0.20010110,0.13054619,-0.00740284,-0.00338130,0 .01230467,0.19751875,0.47137445,-0.04000702,-0.06270562,0.00516440,-0. 00111184,0.00077561,-0.00170417,0.10430709,-0.00084011,0.00189726,-0.0 0450366,0.00302109,-0.00035181,-0.02174078,0.01153428,-0.02341637,-0.0 4214774,0.04699530,-0.01353828,0.00538351,-0.00149902,0.00313822,0.001 44188,-0.00050045,0.00096550,0.02090925,0.05930089,-0.14135836,0.01228 229,0.02598930,-0.02695457,-0.14703473,0.01137200,0.39013235,0.0017894 0,0.00329418,-0.00075382,-0.00015038,0.00001936,0.00011243,-0.01887107 ,-0.00545629,-0.01438073,-0.00046772,0.00019566,-0.00053119,-0.0002071 8,0.00015764,-0.00035211,0.00186846,-0.00219614,0.00084621,-0.00026742 ,0.00005775,-0.00011139,-0.00000064,0.00001854,-0.00005946,-0.00054085 ,-0.01064387,-0.00189087,-0.00136397,0.00023936,-0.00013383,-0.0525183 5,-0.05234096,-0.02908156,0.06446101,-0.00045517,-0.00136915,0.0005137 8,-0.00003076,0.00003041,0.00000756,0.00208710,0.00263112,0.00055155,0 .00062148,0.00047259,0.00044885,0.00003509,0.00005560,-0.00009617,-0.0 0049781,0.00105593,-0.00024734,0.00017039,-0.00005830,-0.00004103,-0.0 0002911,-0.00008955,0.00009678,-0.01560370,-0.03674633,-0.00636325,0.0 0060307,-0.00040722,0.00046398,-0.04836867,-0.14227270,-0.07720750,0.0 6330473,0.18185492,0.00035980,0.00150983,-0.00047607,0.00002210,0.0000 3308,0.00005612,-0.01242256,-0.00277952,-0.00709075,-0.00054657,0.0002 2409,0.00032140,-0.00023962,-0.00003176,-0.00034277,0.00083085,-0.0006 2034,0.00028979,-0.00005286,0.00000681,-0.00007742,-0.00000639,-0.0000 3263,0.00005246,0.00360296,0.00980917,0.00788126,-0.00018758,0.0010328 9,0.00050349,-0.03156587,-0.08089035,-0.08889580,0.04101091,0.08851418 ,0.10438649,0.00449047,0.00909735,-0.00064817,0.00020783,-0.00011312,0 .00035765,-0.03932893,0.01002600,-0.00076535,-0.00033789,0.00041086,-0 .00009328,-0.00003883,0.00027129,-0.00013613,0.00589569,-0.00709396,0. 00169944,-0.00092990,0.00016492,-0.00052750,-0.00022245,0.00006205,-0. 00015383,-0.00048027,0.00678502,0.01332395,0.00269386,-0.00164675,0.00 052454,-0.08026122,-0.00105090,0.09840194,0.00530635,-0.00041981,-0.00 182595,0.11099278,-0.00103788,-0.00302146,0.00044934,-0.00014301,0.000 06132,-0.00012347,0.01472679,-0.00096491,0.00035720,0.00025483,-0.0001 2041,-0.00007043,0.00053552,0.00075916,0.00013741,-0.00177638,0.002063 31,-0.00060354,0.00011578,-0.00009128,0.00017177,0.00004908,-0.0000137 3,0.00002680,-0.01436818,-0.00523967,0.02430065,-0.00133513,-0.0016743 4,0.00117105,0.00890538,-0.03333245,-0.02771636,0.00611686,-0.00359659 ,-0.01769428,-0.01407045,0.04602153,0.00158421,0.00375099,-0.00042849, 0.00023308,-0.00011575,0.00023951,-0.00681760,0.00054095,0.00063925,-0 .00000640,-0.00006744,-0.00003693,-0.00113638,0.00041492,0.00083146,0. 00240364,-0.00340792,0.00059165,-0.00058088,0.00008867,-0.00005556,-0. 00006874,0.00013176,-0.00016700,0.01757636,0.01735461,-0.02290444,0.00 183438,0.00069955,-0.00080313,0.08684069,-0.02799399,-0.15024031,0.006 81726,-0.00869750,-0.01540292,-0.10503241,0.01789278,0.18999381,0.0212 3526,0.11410878,0.00005010,-0.00136497,0.00012887,-0.00159183,-0.08727 347,-0.00579008,-0.01772452,0.00210311,-0.00099385,0.00165910,0.006354 58,-0.00353734,0.00423266,0.08040906,-0.11638562,0.04431121,-0.0183804 4,0.00674331,-0.01940376,-0.02578551,0.00306351,-0.00981219,-0.0653461 1,-0.01042195,-0.05125630,0.00900458,-0.00481130,-0.00421847,0.0346764 3,-0.08309420,0.05079261,0.00077832,-0.00114942,0.00079963,-0.00915045 ,0.00247861,-0.00389356,0.15903245,0.01707416,-0.00463681,0.00585225,0 .00016900,-0.00043804,-0.00103422,-0.01469703,-0.00575107,-0.00280785, 0.00030189,0.00017160,0.00044040,0.00150109,-0.00089407,0.00059271,0.0 0791339,-0.03711227,0.00618234,0.00202755,0.00194965,0.00262619,-0.003 21651,0.00262540,-0.00187904,-0.10325719,-0.24035306,-0.13254518,-0.00 622975,-0.00762346,-0.01415133,-0.01171079,-0.05705581,0.00900517,-0.0 0220914,-0.00140901,0.00094055,-0.00155945,-0.00029165,-0.00044244,0.1 2708123,0.54881764,0.01725846,0.07118948,0.00294223,-0.00133150,0.0002 3540,-0.00164409,-0.06192117,-0.00194098,-0.01251224,0.00133511,-0.000 66885,0.00093584,0.00472446,-0.00272811,0.00309229,0.07137783,-0.07273 288,0.00238683,-0.02345857,0.00708757,-0.02325342,-0.00493722,0.001074 05,-0.00017232,-0.02676286,-0.05333175,-0.13553118,-0.01061810,-0.0272 6078,-0.02570868,0.02894747,-0.03933151,0.04915366,-0.00136764,0.00219 973,-0.00128990,-0.00572317,0.00173827,-0.00270281,-0.11026502,0.09325 968,0.38752636,-0.00350492,-0.00867033,-0.00051456,0.00026451,-0.00008 650,0.00033708,0.00837328,0.00056517,0.00150640,-0.00017108,0.00009676 ,-0.00012750,-0.00064030,0.00039275,-0.00049102,-0.03159252,0.02217512 ,-0.00101133,-0.00003705,0.00055357,-0.00019889,-0.00055552,0.00004775 ,-0.00000837,0.00070509,-0.01364251,-0.00834264,0.00188787,-0.00213332 ,-0.00046210,-0.00503820,0.00636280,-0.00534287,0.00018199,-0.00006063 ,0.00006491,0.00074125,-0.00061513,0.00038621,-0.05768743,0.03041443,0 .08608141,0.08904553,0.00147977,0.00485638,0.00000750,-0.00005990,0.00 000362,-0.00016707,-0.00470037,-0.00035585,-0.00073941,0.00011073,-0.0 0006669,0.00008896,0.00044140,-0.00037527,0.00026725,0.01731732,-0.008 64705,0.00036168,0.00026040,0.00075655,0.00000376,0.00020584,0.0001021 5,0.00011004,0.00769178,-0.00788290,-0.02688003,-0.00240553,-0.0009453 7,-0.00115554,0.00239955,-0.00433096,0.00296853,-0.00036959,0.00022765 ,-0.00016751,-0.00072575,-0.00054999,-0.00020735,0.02016483,-0.0566841 9,-0.05496814,-0.03467887,0.06959208,-0.00163291,-0.00377696,-0.000308 56,0.00024565,-0.00008207,0.00023955,0.00416719,0.00062278,0.00053287, -0.00014579,-0.00004456,-0.00016515,-0.00047004,0.00036412,-0.00006120 ,-0.00519561,0.00457501,0.00057846,-0.00108141,0.00053480,0.00083208,0 .00004503,0.00004685,-0.00004124,-0.00093888,-0.02494938,-0.02145119,0 .00078971,-0.00178417,-0.00072852,-0.00240108,0.00310336,-0.00277802,- 0.00013221,0.00005391,-0.00010535,0.00043404,-0.00010141,0.00055574,0. 07859265,-0.04650599,-0.14944672,-0.08332458,0.06740978,0.18837216,-0. 00130474,-0.00341281,-0.00079456,-0.00004932,0.00006635,0.00007080,0.0 0280319,0.00039102,0.00072327,-0.00004288,-0.00007111,-0.00010803,-0.0 0027247,0.00016562,-0.00004876,-0.00607184,0.01426667,-0.01069628,-0.0 0016891,0.00007219,-0.00017735,-0.00039479,0.00068768,-0.00070181,-0.0 0647452,-0.02123215,0.00403165,-0.00129645,0.00066372,-0.00042574,0.00 127682,-0.00073008,-0.00254458,0.00000201,-0.00020757,0.00015667,0.000 42080,0.00016340,-0.00014052,-0.04860799,-0.04360540,0.03665926,-0.001 97240,-0.00713085,0.01104795,0.06215479,0.00034875,0.00167785,0.000133 16,0.00011407,-0.00007354,-0.00008439,-0.00130090,0.00012204,-0.000424 06,-0.00002062,-0.00004789,-0.00002075,0.00005413,-0.00005063,0.000107 63,0.00681621,-0.00980782,0.01004972,0.00019747,0.00002688,0.00031030, 0.00026402,0.00039481,0.00007119,-0.01632072,-0.03088479,0.00695344,0. 00029276,-0.00050951,-0.00019890,-0.00171796,-0.00198052,-0.00048658,- 0.00018919,-0.00037857,0.00014695,-0.00013765,-0.00000787,0.00005780,- 0.04759415,-0.14131378,0.07617126,-0.00071987,0.00429969,0.00053468,0. 05991387,0.17853301,-0.00084620,-0.00131962,-0.00042803,-0.00001074,-0 .00003615,0.00005850,0.00102851,-0.00017541,0.00028600,0.00002095,0.00 003047,0.00005335,-0.00004063,0.00003116,-0.00008002,-0.00673724,0.010 84232,-0.00745586,-0.00014966,0.00018548,-0.00035312,-0.00053868,0.000 23270,0.00032660,-0.00404323,-0.00811378,0.00795442,-0.00086624,-0.000 55536,0.00053841,-0.00011379,-0.00120162,-0.00121504,0.00000860,-0.000 19765,0.00018971,0.00016394,0.00006402,-0.00010905,0.03772761,0.080466 24,-0.09377661,0.01144775,0.01306791,-0.01602415,-0.03705152,-0.093321 79,0.11003467||0.00000074,0.00002650,-0.00000759,-0.00000123,-0.000001 78,0.00000103,0.00000753,0.00002038,-0.00000894,0.00000295,-0.00000372 ,-0.00000192,0.00000304,-0.00000743,0.00001928,-0.00003680,-0.00005027 ,0.00001586,-0.00000583,0.00001767,-0.00005206,0.00000417,-0.00000225, 0.00000879,0.00001848,0.00006205,-0.00001484,-0.00000403,-0.00000582,0 .00001026,0.00000387,-0.00003128,0.00002702,-0.00000536,-0.00000788,-0 .00001151,-0.00000576,0.00000013,0.00000082,0.00002070,-0.00000924,0.0 0000708,-0.00000185,0.00000282,-0.00000485,-0.00000062,-0.00000986,0.0 0001155|||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 10:50:06 2017.